Index: .gitignore
===================================================================
--- .gitignore	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ .gitignore	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -4,4 +4,5 @@
 
 # eclipse file
+.autotools
 .project
 .cproject
Index: LinearAlgebra/configure.ac
===================================================================
--- LinearAlgebra/configure.ac	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ LinearAlgebra/configure.ac	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,5 +3,5 @@
 
 AC_PREREQ(2.59)
-AC_INIT(LinearAlgebra, 1.0.0, [heber@ins.uni-bonn.de], [molecuilder], [http://trac.ins.uni-bonn.de/projects/molecuilder/])
+AC_INIT(LinearAlgebra, 1.0.3, [heber@ins.uni-bonn.de], [molecuilder], [http://trac.ins.uni-bonn.de/projects/molecuilder/])
 AC_CONFIG_AUX_DIR([build-aux])
 AC_CONFIG_SRCDIR([src/LinearAlgebra/Vector.cpp])
@@ -31,6 +31,6 @@
 # refer to the libtool manual, section "Updating library version information":
 # http://www.gnu.org/software/libtool/manual/html_node/Updating-version-info.html
-AC_SUBST([LINEARALGEBRA_SO_VERSION], [1:0:0])
-AC_SUBST([LINEARALGEBRA_API_VERSION], [1.0.0])
+AC_SUBST([LINEARALGEBRA_SO_VERSION], [3:0:0])
+AC_SUBST([LINEARALGEBRA_API_VERSION], [1.0.3])
 
 dnl this macro is used to get the arguments supplied
@@ -104,10 +104,16 @@
 AC_CHECK_LIB(m, sqrt, , AC_MSG_ERROR([compatible libc math library not found]))
 
-# Boost libraries
+# CodePatterns library (serialization header before MemDebug.hpp ) 
+AM_PATH_CODEPATTERNS([1.1.5], $have_debug,,[AC_MSG_ERROR([Missing CodePatterns library, please specify PKG_CONFIG_PATH or use --with-codepatterns...])])
+
+# boost
 BOOST_REQUIRE([1.40])
+
+# boost headers
+BOOST_BIND
 BOOST_EXCEPTION
 
-# CodePatterns library (needs operator<<(.., range<>) ) 
-AM_PATH_CODEPATTERNS([1.0.13], $have_debug,,[AC_MSG_ERROR([Missing CodePatterns library, please specify PKG_CONFIG_PATH or use --with-codepatterns...])])
+# boost libraries
+BOOST_SERIALIZATION
 
 # Checks for header files.
Index: LinearAlgebra/src/LinearAlgebra/LinearSystemOfEquations.cpp
===================================================================
--- LinearAlgebra/src/LinearAlgebra/LinearSystemOfEquations.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ LinearAlgebra/src/LinearAlgebra/LinearSystemOfEquations.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -97,5 +97,5 @@
 
   // copy solution
-  for (size_t i=0;i<x->dimension;i++) {
+  for (size_t i=0;i<x->getDimension();i++) {
     array[i] = x->at(i);
   }
@@ -113,5 +113,5 @@
 
   // copy solution
-  for (size_t i=0;i<x->dimension;i++)
+  for (size_t i=0;i<x->getDimension();i++)
     v[i] = x->at(i);
   return status;
@@ -128,5 +128,5 @@
   int s;
   if (IsSymmetric) { // use LU
-    gsl_permutation * p = gsl_permutation_alloc (x->dimension);
+    gsl_permutation * p = gsl_permutation_alloc (x->getDimension());
     gsl_linalg_LU_decomp (A->content, p, &s);
     gsl_linalg_LU_solve (A->content, p, b->content, x->content);
Index: LinearAlgebra/src/LinearAlgebra/Makefile.am
===================================================================
--- LinearAlgebra/src/LinearAlgebra/Makefile.am	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ LinearAlgebra/src/LinearAlgebra/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -5,5 +5,5 @@
 
 AM_LDFLAGS = ${CodePatterns_LIBS} -ldl
-AM_CPPFLAGS = ${BOOST_CPPFLAGS} ${CodePatterns_CFLAGS}
+AM_CPPFLAGS = $(BOOST_CPPFLAGS) ${CodePatterns_CFLAGS}
 
 LINALGSOURCE = \
@@ -49,4 +49,5 @@
 libLinearAlgebra_la_includedir = $(includedir)/MoleCuilder/LinearAlgebra/
 libLinearAlgebra_la_LIBADD = \
+	$(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS) \
 	$(GSL_LIBS)
 nobase_libLinearAlgebra_la_include_HEADERS = ${LINALGHEADER}
Index: LinearAlgebra/src/LinearAlgebra/MatrixContent.cpp
===================================================================
--- LinearAlgebra/src/LinearAlgebra/MatrixContent.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ LinearAlgebra/src/LinearAlgebra/MatrixContent.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -29,11 +29,20 @@
 #include <gsl/gsl_vector.h>
 #include <cmath>
-#include <cassert>
 #include <iostream>
 #include <limits>
 #include <set>
 
-using namespace std;
-
+
+/** Constructor for class MatrixContent.
+ *
+ * This cstor is only present for serialization purposes.
+ *
+ */
+MatrixContent::MatrixContent() :
+    MatrixDimension(0,0),
+    content(NULL),
+    free_content_on_exit(true)
+{
+}
 
 /** Constructor for class MatrixContent.
@@ -42,9 +51,8 @@
  */
 MatrixContent::MatrixContent(size_t _rows, size_t _columns) :
-    rows(_rows),
-    columns(_columns),
+    MatrixDimension(_rows,_columns),
     free_content_on_exit(true)
 {
-  content = gsl_matrix_calloc(rows, columns);
+  content = gsl_matrix_calloc(getRows(), getColumns());
 }
 
@@ -57,6 +65,5 @@
  */
 MatrixContent::MatrixContent(size_t _rows, size_t _columns, MatrixBaseCase) :
-    rows(_rows),
-    columns(_columns),
+    MatrixDimension(_rows,_columns),
     free_content_on_exit(true)
 {}
@@ -68,9 +75,8 @@
  */
 MatrixContent::MatrixContent(size_t _rows, size_t _columns, const double *src) :
-    rows(_rows),
-    columns(_columns),
+    MatrixDimension(_rows,_columns),
     free_content_on_exit(true)
 {
-  content = gsl_matrix_calloc(rows, columns);
+  content = gsl_matrix_calloc(getRows(), getColumns());
   set(0,0, src[0]);
   set(1,0, src[1]);
@@ -86,19 +92,20 @@
 }
 
-/** Constructor that parses square matrix from a stream.
+/** Constructor that parses matrix from a stream.
  *
  * \note Matrix dimensions can be preparsed via
  * MatrixContent::preparseMatrixDimensions() without harming the stream.
  *
+ * \param _row number of rows
+ * \param _column number of columns
  * \param &inputstream stream to parse from
  */
 MatrixContent::MatrixContent(size_t _row, size_t _column, std::istream &inputstream) :
+  MatrixDimension(_row,_column),
   content(NULL),
-  rows(_row),
-  columns(_column),
   free_content_on_exit(true)
 {
    // allocate matrix and set contents
-  content = gsl_matrix_alloc(rows, columns);
+  content = gsl_matrix_alloc(getRows(), getColumns());
 
   size_t row = 0;
@@ -124,18 +131,18 @@
 
     // check number of columns parsed
-    ASSERT(line_of_values.size() == columns,
+    ASSERT(line_of_values.size() == getColumns(),
         "MatrixContent::MatrixContent() - row "
         +toString(row)+" has a different number of columns "
         +toString(line_of_values.size())+" than others before "
-        +toString(columns)+".");
-
-    for (size_t column = 0; column < columns; ++column)
+        +toString(getColumns())+".");
+
+    for (size_t column = 0; column < getColumns(); ++column)
       set(row, column, line_of_values[column]);
     ++row;
   } while (inputstream.good());
   // check number of rows parsed
-  ASSERT(row == rows,
+  ASSERT(row == getRows(),
       "MatrixContent::MatrixContent() - insufficent number of rows "
-      +toString(row)+" < "+toString(rows)+" read.");
+      +toString(row)+" < "+toString(getRows())+" read.");
 }
 
@@ -146,6 +153,5 @@
  */
 MatrixContent::MatrixContent(gsl_matrix *&src) :
-    rows(src->size1),
-    columns(src->size2),
+    MatrixDimension(src->size1,src->size2),
     free_content_on_exit(true)
 {
@@ -160,9 +166,8 @@
  */
 MatrixContent::MatrixContent(const MatrixContent &src) :
-    rows(src.rows),
-    columns(src.columns),
+    MatrixDimension(src.getRows(),src.getColumns()),
     free_content_on_exit(true)
 {
-  content = gsl_matrix_alloc(src.rows, src.columns);
+  content = gsl_matrix_alloc(src.getRows(), src.getColumns());
   gsl_matrix_memcpy(content,src.content);
 }
@@ -172,10 +177,9 @@
  */
 MatrixContent::MatrixContent(const MatrixContent *src) :
-    rows(src->rows),
-    columns(src->columns),
+    MatrixDimension(src->getRows(),src->getColumns()),
     free_content_on_exit(true)
 {
   ASSERT(src != NULL, "MatrixContent::MatrixContent - pointer to source matrix is NULL!");
-  content = gsl_matrix_alloc(src->rows, src->columns);
+  content = gsl_matrix_alloc(src->getRows(), src->getColumns());
   gsl_matrix_memcpy(content,src->content);
 }
@@ -189,20 +193,4 @@
 }
 
-/** Getter for MatrixContent::rows.
- * \return MatrixContent::rows
- */
-const size_t MatrixContent::getRows() const
-{
-  return rows;
-}
-
-/** Getter for MatrixContent::columns.
- * \return MatrixContent::columns
- */
-const size_t MatrixContent::getColumns() const
-{
-  return columns;
-}
-
 /** Return a VectorViewContent of the \a column -th column vector.
  *
@@ -212,7 +200,7 @@
 VectorContent *MatrixContent::getColumnVector(size_t column) const
 {
-  ASSERT(column < columns,
+  ASSERT(column < getColumns(),
       "MatrixContent::getColumnVector() - requested column "+toString(column)
-      +" greater than dimension "+toString(columns));
+      +" greater than dimension "+toString(getColumns()));
   return (new VectorViewContent(gsl_matrix_column(content,column)));
 }
@@ -224,7 +212,7 @@
 VectorContent *MatrixContent::getRowVector(size_t row) const
 {
-  ASSERT(row < rows,
+  ASSERT(row < getRows(),
       "MatrixContent::getColumnVector() - requested row "+toString(row)
-      +" greater than dimension "+toString(rows));
+      +" greater than dimension "+toString(getRows()));
   return (new VectorViewContent(gsl_matrix_row(content,row)));
 }
@@ -242,6 +230,6 @@
 void MatrixContent::setIdentity()
 {
-  for(int i=rows;i--;){
-    for(int j=columns;j--;){
+  for(int i=getRows();i--;){
+    for(int j=getColumns();j--;){
       set(i,j,(double)(i==j));
     }
@@ -253,6 +241,6 @@
 void MatrixContent::setZero()
 {
-  for(int i=rows;i--;){
-    for(int j=columns;j--;){
+  for(int i=getRows();i--;){
+    for(int j=getColumns();j--;){
       set(i,j,0.);
     }
@@ -265,6 +253,6 @@
 void MatrixContent::setValue(double _value)
 {
-  for(int i=rows;i--;){
-    for(int j=columns;j--;){
+  for(int i=getRows();i--;){
+    for(int j=getColumns();j--;){
       set(i,j,_value);
     }
@@ -311,8 +299,8 @@
 const MatrixContent &MatrixContent::operator*=(const MatrixContent &rhs)
 {
-  ASSERT(rhs.columns == rhs.rows,
-      "MatrixContent::operator*=() - rhs matrix is not square: "+toString(rhs.columns)+" != "+toString(rhs.rows)+".");
-  ASSERT(columns == rhs.rows,
-      "MatrixContent::operator*=() - columns dimension differ: "+toString(columns)+" != "+toString(rhs.rows)+".");
+  ASSERT(rhs.getColumns() == rhs.getRows(),
+      "MatrixContent::operator*=() - rhs matrix is not square: "+toString(rhs.getColumns())+" != "+toString(rhs.getRows())+".");
+  ASSERT(getColumns() == rhs.getRows(),
+      "MatrixContent::operator*=() - columns dimension differ: "+toString(getColumns())+" != "+toString(rhs.getRows())+".");
   (*this) = (*this)*rhs;
   return *this;
@@ -325,8 +313,8 @@
 const MatrixContent MatrixContent::operator*(const MatrixContent &rhs) const
 {
-  ASSERT (columns == rhs.rows,
+  ASSERT (getColumns() == rhs.getRows(),
       "MatrixContent::operator*() - dimensions not match for matrix product (a,b)*(b,c) = (a,c):"
-      "("+toString(rows)+","+toString(columns)+")*("+toString(rhs.rows)+","+toString(rhs.columns)+")");
-  gsl_matrix *res = gsl_matrix_alloc(rows, rhs.columns);
+      "("+toString(getRows())+","+toString(getColumns())+")*("+toString(rhs.getRows())+","+toString(rhs.getColumns())+")");
+  gsl_matrix *res = gsl_matrix_alloc(getRows(), rhs.getColumns());
   gsl_blas_dgemm(CblasNoTrans, CblasNoTrans, 1.0, content, rhs.content, 0.0, res);
   // gsl_matrix is taken over by constructor, hence no free
@@ -343,10 +331,10 @@
 const MatrixContent MatrixContent::operator&(const MatrixContent &rhs) const
 {
-  ASSERT ((rows == rhs.rows) && (columns == rhs.columns),
+  ASSERT ((getRows() == rhs.getRows()) && (getColumns() == rhs.getColumns()),
       "MatrixContent::operator&() - dimensions not match for matrix product (a,b) != (b,c):"
-      "("+toString(rows)+","+toString(columns)+") != ("+toString(rhs.rows)+","+toString(rhs.columns)+")");
-  gsl_matrix *res = gsl_matrix_alloc(rows, rhs.columns);
-  for (size_t i=0;i<rows;++i)
-    for (size_t j=0;j<columns;++j)
+      "("+toString(getRows())+","+toString(getColumns())+") != ("+toString(rhs.getRows())+","+toString(rhs.getColumns())+")");
+  gsl_matrix *res = gsl_matrix_alloc(getRows(), rhs.getColumns());
+  for (size_t i=0;i<getRows();++i)
+    for (size_t j=0;j<getColumns();++j)
       gsl_matrix_set(res, i,j, gsl_matrix_get(content, i,j)*gsl_matrix_get(rhs.content, i,j));
   // gsl_matrix is taken over by constructor, hence no free
@@ -366,9 +354,9 @@
 const MatrixContent &MatrixContent::operator&=(const MatrixContent &rhs)
 {
-  ASSERT ((rows == rhs.rows) && (columns == rhs.columns),
+  ASSERT ((getRows() == rhs.getRows()) && (getColumns() == rhs.getColumns()),
       "MatrixContent::operator&() - dimensions not match for matrix product (a,b) != (b,c):"
-      "("+toString(rows)+","+toString(columns)+") != ("+toString(rhs.rows)+","+toString(rhs.columns)+")");
-  for (size_t i=0;i<rows;++i)
-    for (size_t j=0;j<columns;++j)
+      "("+toString(getRows())+","+toString(getColumns())+") != ("+toString(rhs.getRows())+","+toString(rhs.getColumns())+")");
+  for (size_t i=0;i<getRows();++i)
+    for (size_t j=0;j<getColumns();++j)
       gsl_matrix_set(content, i,j, gsl_matrix_get(content, i,j)*gsl_matrix_get(rhs.content, i,j));
   return *this;
@@ -384,8 +372,8 @@
 double &MatrixContent::at(size_t i, size_t j)
 {
-  ASSERT((i>=0) && (i<rows),
-      "MatrixContent::at() - Index i="+toString(i)+" for Matrix access out of range [0,"+toString(rows)+"]");
-  ASSERT((j>=0) && (j<columns),
-      "MatrixContent::at() - Index j="+toString(j)+" for Matrix access out of range [0,"+toString(columns)+"]");
+  ASSERT((i>=0) && (i<getRows()),
+      "MatrixContent::at() - Index i="+toString(i)+" for Matrix access out of range [0,"+toString(getRows())+"]");
+  ASSERT((j>=0) && (j<getColumns()),
+      "MatrixContent::at() - Index j="+toString(j)+" for Matrix access out of range [0,"+toString(getColumns())+"]");
   return *gsl_matrix_ptr (content, i, j);
 }
@@ -398,8 +386,8 @@
 const double MatrixContent::at(size_t i, size_t j) const
 {
-  ASSERT((i>=0) && (i<rows),
-      "MatrixContent::at() - Index i="+toString(i)+" for Matrix access out of range [0,"+toString(rows)+"]");
-  ASSERT((j>=0) && (j<columns),
-      "MatrixContent::at() - Index j="+toString(j)+" for Matrix access out of range [0,"+toString(columns)+"]");
+  ASSERT((i>=0) && (i<getRows()),
+      "MatrixContent::at() - Index i="+toString(i)+" for Matrix access out of range [0,"+toString(getRows())+"]");
+  ASSERT((j>=0) && (j<getColumns()),
+      "MatrixContent::at() - Index j="+toString(j)+" for Matrix access out of range [0,"+toString(getColumns())+"]");
   return gsl_matrix_get(content, i, j);
 }
@@ -434,8 +422,8 @@
 void MatrixContent::set(size_t i, size_t j, const double value)
 {
-  ASSERT((i>=0) && (i<rows),
-      "MatrixContent::set() - Index i="+toString(i)+" for Matrix access out of range [0,"+toString(rows)+"]");
-  ASSERT((j>=0) && (j<columns),
-      "MatrixContent::set() - Index j="+toString(j)+" for Matrix access out of range [0,"+toString(columns)+"]");
+  ASSERT((i>=0) && (i<getRows()),
+      "MatrixContent::set() - Index i="+toString(i)+" for Matrix access out of range [0,"+toString(getRows())+"]");
+  ASSERT((j>=0) && (j<getColumns()),
+      "MatrixContent::set() - Index j="+toString(j)+" for Matrix access out of range [0,"+toString(getColumns())+"]");
   gsl_matrix_set(content,i,j,value);
 }
@@ -447,5 +435,5 @@
 void MatrixContent::setFromDoubleArray(double * x)
 {
-  gsl_matrix_view m = gsl_matrix_view_array (x, rows, columns);
+  gsl_matrix_view m = gsl_matrix_view_array (x, getRows(), getColumns());
   gsl_matrix_memcpy (content, &m.matrix);
 };
@@ -477,5 +465,5 @@
 bool MatrixContent::SwapRowColumn(size_t i, size_t j)
 {
-  ASSERT (rows == columns,
+  ASSERT (getRows() == getColumns(),
       "MatrixContent::SwapRowColumn() - The matrix must be square for swapping row against column to be possible.");
   return (gsl_matrix_swap_rowcol (content, i, j) == GSL_SUCCESS);
@@ -485,7 +473,7 @@
  * \return new matrix that is transposed of this.
  */
-MatrixContent MatrixContent::transpose() const
-{
-  gsl_matrix *res = gsl_matrix_alloc(columns, rows);  // column and row dimensions exchanged!
+MatrixContent MatrixContent::transposed() const
+{
+  gsl_matrix *res = gsl_matrix_alloc(getColumns(), getRows());  // column and row dimensions exchanged!
   gsl_matrix_transpose_memcpy(res, content);
   MatrixContent newContent(res);
@@ -499,9 +487,9 @@
 MatrixContent &MatrixContent::transpose()
 {
-  ASSERT( rows == columns,
-      "MatrixContent::transpose() - cannot transpose onto itself as matrix not square: "+toString(rows)+"!="+toString(columns)+"!");
+  ASSERT( getRows() == getColumns(),
+      "MatrixContent::transpose() - cannot transpose onto itself as matrix not square: "+toString(getRows())+"!="+toString(getColumns())+"!");
   double tmp;
-  for (size_t i=0;i<rows;i++)
-    for (size_t j=i+1;j<rows;j++) {
+  for (size_t i=0;i<getRows();i++)
+    for (size_t j=i+1;j<getRows();j++) {
       tmp = at(j,i);
       at(j,i) = at(i,j);
@@ -511,4 +499,88 @@
 }
 
+/** Performs a SVD on the contained matrix.
+ *
+ * A SVD is the factorization of a MxN matrix A into the product form \f$U S V^t\f$, where
+ *  -# U is a MxN orthogonal matrix
+ *  -# S is a NxN diagonal matrix (here just a vector)
+ *  -# V is a NxN orthogonal, square matrix.
+ *
+ * The SVD is only done if MatrixDimension::rows is larger equal to MatrixDimension::columns, i.e.
+ * N >= M.
+ *
+ * \note The matrix content of this matrix, \a V and \a S are overwritten in the process.
+ *
+ * \param V orthogonal square matrix on return
+ * \param S diagonal matrix on return
+ */
+void MatrixContent::performSingularValueDecomposition(MatrixContent &V, VectorContent &S)
+{
+  ASSERT(getRows() >= getColumns(),
+      "MatrixContent::performSingularValueDecomposition() - row count "
+      +toString(getRows())+" must be larger than or equal to column count "+toString(getColumns())+".");
+  ASSERT(V.getRows() == V.getColumns(),
+      "MatrixContent::performSingularValueDecomposition() - Matrix V must be square!");
+  ASSERT(V.getRows() == getColumns(),
+      "MatrixContent::performSingularValueDecomposition() - Given matrix V does not have the right dimension "
+      +toString(V.getRows())+"!="+toString(getRows())+".");
+  ASSERT(S.getDimension() == getColumns(),
+      "MatrixContent::performSingularValueDecomposition() - Vector S does not have the right dimension "
+      +toString(S.getDimension())+"!="+toString(getColumns())+".");
+  gsl_matrix *A = content;
+  gsl_vector *work = gsl_vector_alloc(getColumns());
+  gsl_linalg_SV_decomp(A,V.content,S.content,work);
+  gsl_vector_free(work);
+}
+
+/** Performs a SVD on the contained matrix and solves the linear system \f$Ax=b\f$ with given \a b.
+ *
+ * The SVD is only done if MatrixDimension::rows is larger equal to MatrixDimension::columns.
+ *
+ * \note The matrix content is overwritten in the process.
+ *
+ * \param V NxN orthogonal, diagonal matrix from SVD decomposition
+ * \param S N vector representing the diagonal elements from SVD decomposition
+ * \param *b right-hand side of linear equation \f$Ax=b\f$ to solve
+ * \return *x solution, if rows>columns this will be the solution in the least squares sense \f$||Ax-b||^2\f$
+ */
+VectorContent MatrixContent::solveOverdeterminedLinearEquation(MatrixContent &V, VectorContent &S, const VectorContent &b)
+{
+  ASSERT(b.getDimension() == getRows(),
+      "MatrixContent::performSingularValueDecomposition() - Given vector b does not have the right dimension "
+      +toString(b.getDimension())+"!="+toString(getRows())+".");
+  ASSERT(V.getRows() == V.getColumns(),
+      "MatrixContent::performSingularValueDecomposition() - Matrix V must be square!");
+  ASSERT(V.getRows() == getColumns(),
+      "MatrixContent::performSingularValueDecomposition() - Given matrix V does not have the right dimension "
+      +toString(V.getRows())+"!="+toString(getRows())+".");
+  ASSERT(S.getDimension() == getColumns(),
+      "MatrixContent::performSingularValueDecomposition() - Vector S does not haver the right dimension "
+      +toString(S.getDimension())+"!="+toString(getColumns())+".");
+
+  gsl_vector *x = gsl_vector_alloc(getColumns());
+  gsl_linalg_SV_solve(content,V.content,S.content,b.content,x);
+  return VectorContent(x, true);
+}
+
+/** Performs a SVD on the contained matrix and solves the linear system \f$Ax=b\f$ with given \a b.
+ *
+ * The SVD is only done if MatrixDimension::rows is larger equal to MatrixDimension::columns.
+ *
+ * \note The matrix content is overwritten in the process.
+ *
+ * \param *b right-hand side of linear equation \f$Ax=b\f$ to solve.
+ * \return *x solution, if rows>columns this will be the solution in the least squares sense \f$||Ax-b||^2\f$
+ */
+VectorContent MatrixContent::solveOverdeterminedLinearEquation(const VectorContent &b)
+{
+  ASSERT(b.getDimension() == getRows(),
+      "MatrixContent::performSingularValueDecomposition() - Given vector b does not have the right dimension "
+      +toString(b.getDimension())+"!="+toString(getRows())+".");
+  MatrixContent V(getColumns(), getColumns());
+  VectorContent S(getColumns());
+  performSingularValueDecomposition(V,S);
+  return solveOverdeterminedLinearEquation(V,S,b);
+}
+
 /** Transform the matrix to its eigenbasis and return resulting eigenvalues.
  * Note that we only return real-space part in case of non-symmetric matrix.
@@ -519,8 +591,8 @@
 gsl_vector* MatrixContent::transformToEigenbasis()
 {
-  if (rows == columns) { // symmetric
-    gsl_eigen_symmv_workspace *T = gsl_eigen_symmv_alloc(rows);
-    gsl_vector *eval = gsl_vector_alloc(rows);
-    gsl_matrix *evec = gsl_matrix_alloc(rows, rows);
+  if (getRows() == getColumns()) { // symmetric
+    gsl_eigen_symmv_workspace *T = gsl_eigen_symmv_alloc(getRows());
+    gsl_vector *eval = gsl_vector_alloc(getRows());
+    gsl_matrix *evec = gsl_matrix_alloc(getRows(), getRows());
     gsl_eigen_symmv(content, eval, evec, T);
     gsl_eigen_symmv_free(T);
@@ -530,9 +602,9 @@
   } else { // non-symmetric
     // blow up gsl_matrix in content to square matrix, fill other components with zero
-    const size_t greaterDimension = rows > columns ? rows : columns;
+    const size_t greaterDimension = getRows() > getColumns() ? getRows() : getColumns();
     gsl_matrix *content_square = gsl_matrix_alloc(greaterDimension, greaterDimension);
     for (size_t i=0; i<greaterDimension; i++) {
       for (size_t j=0; j<greaterDimension; j++) {
-        const double value = ((i < rows) && (j < columns)) ? gsl_matrix_get(content,i,j) : 0.;
+        const double value = ((i < getRows()) && (j < getColumns())) ? gsl_matrix_get(content,i,j) : 0.;
         gsl_matrix_set(content_square, i,j, value);
       }
@@ -544,5 +616,5 @@
 
     // solve eigenvalue problem
-    gsl_eigen_nonsymmv_workspace *T = gsl_eigen_nonsymmv_alloc(rows);
+    gsl_eigen_nonsymmv_workspace *T = gsl_eigen_nonsymmv_alloc(getRows());
     gsl_vector_complex *eval = gsl_vector_complex_alloc(greaterDimension);
     gsl_matrix_complex *evec = gsl_matrix_complex_alloc(greaterDimension, greaterDimension);
@@ -571,5 +643,5 @@
 
     // copy real-parts of complex eigenvalues and eigenvectors (column-wise orientation)
-    gsl_vector *eval_real = gsl_vector_alloc(columns);
+    gsl_vector *eval_real = gsl_vector_alloc(getColumns());
     size_t I=0;
     for (size_t i=0; i<greaterDimension; i++) { // only copy real space part
@@ -646,5 +718,5 @@
 bool MatrixContent::IsPositiveDefinite() const
 {
-  if (rows != columns)  // only possible for square matrices.
+  if (getRows() != getColumns())  // only possible for square matrices.
     return false;
   else
@@ -659,7 +731,7 @@
 {
   int signum = 0;
-  ASSERT(rows == columns,
+  ASSERT(getRows() == getColumns(),
       "MatrixContent::Determinant() - determinant can only be calculated for square matrices.");
-  gsl_permutation *p = gsl_permutation_alloc(rows);
+  gsl_permutation *p = gsl_permutation_alloc(getRows());
   gsl_linalg_LU_decomp(content, p, &signum);
   gsl_permutation_free(p);
@@ -730,6 +802,6 @@
 void MatrixContent::write(std::ostream &ost) const
 {
-  for (size_t row = 0; row < rows; ++row) {
-    for (size_t column = 0; column < columns; ++column)
+  for (size_t row = 0; row < getRows(); ++row) {
+    for (size_t column = 0; column < getColumns(); ++column)
       ost << at(row, column) << "\t";
     ost << std::endl;
@@ -778,8 +850,8 @@
 MatrixContent const operator+(const MatrixContent& a, const MatrixContent& b)
 {
-  ASSERT(a.rows == b.rows, "MatrixContent::operator+() - row counts have to match: "
-      +toString(a.rows)+" != "+toString(b.rows)+"!");
-  ASSERT(a.columns == b.columns, "MatrixContent::operator+() - column counts have to match: "
-      +toString(a.columns)+" != "+toString(b.columns)+"!");
+  ASSERT(a.getRows() == b.getRows(), "MatrixContent::operator+() - row counts have to match: "
+      +toString(a.getRows())+" != "+toString(b.getRows())+"!");
+  ASSERT(a.getColumns() == b.getColumns(), "MatrixContent::operator+() - column counts have to match: "
+      +toString(a.getColumns())+" != "+toString(b.getColumns())+"!");
   MatrixContent x(a);
   x += b;
@@ -794,8 +866,8 @@
 MatrixContent const operator-(const MatrixContent& a, const MatrixContent& b)
 {
-  ASSERT(a.rows == b.rows, "MatrixContent::operator+() - row counts have to match: "
-      +toString(a.rows)+" != "+toString(b.rows)+"!");
-  ASSERT(a.columns == b.columns, "MatrixContent::operator+() - column counts have to match: "
-      +toString(a.columns)+" != "+toString(b.columns)+"!");
+  ASSERT(a.getRows() == b.getRows(), "MatrixContent::operator+() - row counts have to match: "
+      +toString(a.getRows())+" != "+toString(b.getRows())+"!");
+  ASSERT(a.getColumns() == b.getColumns(), "MatrixContent::operator+() - column counts have to match: "
+      +toString(a.getColumns())+" != "+toString(b.getColumns())+"!");
   MatrixContent x(a);
   x -= b;
@@ -809,7 +881,7 @@
 bool MatrixContent::operator==(const MatrixContent &rhs) const
     {
-  if ((rows == rhs.rows) && (columns == rhs.columns)) {
-    for(int i=rows;i--;){
-      for(int j=columns;j--;){
+  if ((getRows() == rhs.getRows()) && (getColumns() == rhs.getColumns())) {
+    for(int i=getRows();i--;){
+      for(int j=getColumns();j--;){
         if(fabs(at(i,j)-rhs.at(i,j))>LINALG_MYEPSILON()){
           return false;
@@ -826,11 +898,11 @@
 {
   ost << "\\begin{pmatrix}";
-  for (size_t i=0;i<mat.rows;i++) {
-    for (size_t j=0;j<mat.columns;j++) {
+  for (size_t i=0;i<mat.getRows();i++) {
+    for (size_t j=0;j<mat.getColumns();j++) {
       ost << mat.at(i,j) << " ";
-      if (j != mat.columns-1)
+      if (j != mat.getColumns()-1)
         ost << "& ";
     }
-    if (i != mat.rows-1)
+    if (i != mat.getRows()-1)
       ost << "\\\\ ";
   }
Index: LinearAlgebra/src/LinearAlgebra/MatrixContent.hpp
===================================================================
--- LinearAlgebra/src/LinearAlgebra/MatrixContent.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ LinearAlgebra/src/LinearAlgebra/MatrixContent.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -14,4 +14,8 @@
 #endif
 
+#include "CodePatterns/Assert.hpp"
+
+#include <boost/serialization/array.hpp>
+#include <boost/serialization/split_member.hpp>
 
 /** MatrixContent is a wrapper for gsl_matrix.
@@ -46,4 +50,9 @@
 
 class VectorContent;
+namespace boost {
+  namespace serialization {
+    class access;
+  }
+}
 
 /** Dummy structure to create a unique signature.
@@ -52,5 +61,36 @@
 struct MatrixBaseCase{};
 
-class MatrixContent
+/** This class safely stores matrix dimensions away.
+ *
+ * This way we simulate const-ness of the dimensions while still allowing
+ * serialization to modify them.
+ *
+ */
+struct MatrixDimension {
+public:
+  MatrixDimension(size_t _rows, size_t _columns) : rows(_rows), columns(_columns) {}
+
+  size_t getRows() const {return rows;}
+  size_t getColumns() const {return columns;}
+
+private:
+  void setRows(size_t _rows) {rows = _rows;}
+  void setColumns(size_t _columns) {columns = _columns;}
+
+  friend class boost::serialization::access;
+  // serialization (due to gsl_vector separate versions needed)
+  template<class Archive>
+  void serialize(Archive & ar, const unsigned int version)
+  {
+    ar & rows;
+    ar & columns;
+  }
+
+private:
+  size_t rows;      // store for internal purposes
+  size_t columns;  // store for internal purposes
+};
+
+class MatrixContent : public MatrixDimension
 {
   friend std::ostream & operator<<(std::ostream &ost, const MatrixContent &mat);
@@ -94,8 +134,11 @@
 
   // Transformations
-  MatrixContent transpose() const;
+  MatrixContent transposed() const;
   MatrixContent &transpose();
   gsl_vector* transformToEigenbasis();
   void sortEigenbasis(gsl_vector *eigenvalues);
+  void performSingularValueDecomposition(MatrixContent &V, VectorContent &S);
+  VectorContent solveOverdeterminedLinearEquation(const VectorContent &b);
+  VectorContent solveOverdeterminedLinearEquation(MatrixContent &V, VectorContent &S, const VectorContent &b);
 
   // Properties
@@ -118,7 +161,4 @@
   bool operator==(const MatrixContent &rhs) const;
 
-  const size_t getRows() const;
-  const size_t getColumns() const;
-
   VectorContent *getColumnVector(size_t column) const;
   VectorContent *getRowVector(size_t row) const;
@@ -128,4 +168,45 @@
   void write(std::ostream &ost) const;
 
+  bool operator!=(const MatrixContent &other) const {
+    return !(*this == other);
+  }
+
+private:
+  MatrixContent();
+  friend class boost::serialization::access;
+  // serialization (due to gsl_vector separate versions needed)
+  template<class Archive>
+  void save(Archive & ar, const unsigned int version) const
+  {
+    ar & boost::serialization::base_object<MatrixDimension>(*this);
+    ar & content->size1;
+    ar & content->size2;
+    ar & content->tda;
+    ar & boost::serialization::make_array<double>(content->data, content->size1*content->tda);
+  }
+  template<class Archive>
+  void load(Archive & ar, const unsigned int version)
+  {
+    ar & boost::serialization::base_object<MatrixDimension>(*this);
+    content = gsl_matrix_calloc(getRows(), getColumns());
+    ar & content->size1;
+    ASSERT(getRows() == content->size1,
+        "MatrixContent::load() - rows dimension mismatch: "
+        +toString(getRows())+" != "+toString(content->size1)+".");
+    ar & content->size2;
+    ASSERT(getColumns() == content->size2,
+        "MatrixContent::load() - columns dimension mismatch: "
+        +toString(getColumns())+" != "+toString(content->size2)+".");
+    size_t tda = 0;
+    ar & tda;
+    ASSERT(tda == content->tda,
+        "MatrixContent::load() - trailing dimension mismatch: "
+        +toString(tda)+" != "+toString(content->tda)+".");
+    ar & boost::serialization::make_array<double>(content->data, content->size1*tda);
+    // this is always a copy, hence always free
+    free_content_on_exit = true;
+  }
+  BOOST_SERIALIZATION_SPLIT_MEMBER()
+
 protected:
   double *Pointer(size_t m, size_t n);
@@ -133,10 +214,9 @@
 
   gsl_matrix * content;
-  const size_t rows;      // store for internal purposes
-  const size_t columns;  // store for internal purposes
 
 private:
   bool free_content_on_exit;
 };
+//BOOST_CLASS_EXPORT_GUID(MatrixContent, "MatrixContent")
 
 std::ostream & operator<<(std::ostream &ost, const MatrixContent &mat);
Index: LinearAlgebra/src/LinearAlgebra/MatrixVector_ops.cpp
===================================================================
--- LinearAlgebra/src/LinearAlgebra/MatrixVector_ops.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ LinearAlgebra/src/LinearAlgebra/MatrixVector_ops.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -36,8 +36,8 @@
 VectorContent const operator*(const VectorContent& vec, const MatrixContent& mat)
 {
-  ASSERT( mat.columns == vec.dimension,
-      "operator*() - column dimension of matrix ("+toString(mat.columns)
-      +") and dimension of this vector ("+toString(vec.dimension)+") not equal!");
-  VectorContent result(mat.rows);
+  ASSERT( mat.getColumns() == vec.getDimension(),
+      "operator*() - column dimension of matrix ("+toString(mat.getColumns())
+      +") and dimension of this vector ("+toString(vec.getDimension())+") not equal!");
+  VectorContent result(mat.getRows());
   gsl_blas_dgemv( CblasNoTrans, 1.0, mat.content, vec.content, 0.0, result.content);
   return result;
@@ -51,8 +51,8 @@
 VectorContent const operator*(const MatrixContent& mat, const VectorContent& vec)
 {
-  ASSERT( mat.columns == vec.dimension,
-      "operator*() - column dimension of this matrix ("+toString(mat.columns)
-      +") and dimension of vector ("+toString(vec.dimension)+") not equal!");
-  VectorContent result(mat.rows);
+  ASSERT( mat.getColumns() == vec.getDimension(),
+      "operator*() - column dimension of this matrix ("+toString(mat.getColumns())
+      +") and dimension of vector ("+toString(vec.getDimension())+") not equal!");
+  VectorContent result(mat.getRows());
   gsl_blas_dgemv( CblasNoTrans, 1.0, mat.content, vec.content, 0.0, result.content);
   return result;
Index: LinearAlgebra/src/LinearAlgebra/RealSpaceMatrix.cpp
===================================================================
--- LinearAlgebra/src/LinearAlgebra/RealSpaceMatrix.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ LinearAlgebra/src/LinearAlgebra/RealSpaceMatrix.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -267,7 +267,7 @@
 }
 
-RealSpaceMatrix RealSpaceMatrix::transpose() const
-{
-  RealSpaceMatrix res = RealSpaceMatrix(const_cast<const MatrixContent *>(content)->transpose());
+RealSpaceMatrix RealSpaceMatrix::transposed() const
+{
+  RealSpaceMatrix res = RealSpaceMatrix(content->transposed());
   return res;
 }
Index: LinearAlgebra/src/LinearAlgebra/RealSpaceMatrix.hpp
===================================================================
--- LinearAlgebra/src/LinearAlgebra/RealSpaceMatrix.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ LinearAlgebra/src/LinearAlgebra/RealSpaceMatrix.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -14,4 +14,7 @@
 #endif
 
+#include "boost/serialization/access.hpp"
+#include <boost/serialization/split_member.hpp>
+//#include "boost/serialization/export.hpp"
 
 #include <iosfwd>
@@ -138,5 +141,5 @@
    * Calculate the transpose of the matrix.
    */
-  RealSpaceMatrix transpose() const;
+  RealSpaceMatrix transposed() const;
   RealSpaceMatrix &transpose();
 
@@ -156,7 +159,28 @@
   bool operator==(const RealSpaceMatrix&) const;
 
+  bool operator!=(const RealSpaceMatrix &other) const {
+    return !(*this == other);
+  }
+
+private:
+  friend class boost::serialization::access;
+  // serialization
+  template<class Archive>
+  void save(Archive & ar, const unsigned int version) const
+  {
+    ar & content;
+  }
+  template<class Archive>
+  void load(Archive & ar, const unsigned int version)
+  {
+    ar & content;
+    createViews();
+  }
+  BOOST_SERIALIZATION_SPLIT_MEMBER()
+
 private:
   RealSpaceMatrix(MatrixContent*);
   void createViews();
+
   MatrixContent *content;
   // we keep around some Vector views of the matrix, to return references
@@ -165,4 +189,5 @@
   Vector* diagonal_ptr;
 };
+//BOOST_CLASS_EXPORT_GUID(RealSpaceMatrix, "RealSpaceMatrix")
 
 const RealSpaceMatrix operator*(const double,const RealSpaceMatrix&);
Index: LinearAlgebra/src/LinearAlgebra/VectorContent.cpp
===================================================================
--- LinearAlgebra/src/LinearAlgebra/VectorContent.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ LinearAlgebra/src/LinearAlgebra/VectorContent.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -25,4 +25,5 @@
 #include <iostream>
 #include <limits>
+#include <vector>
 
 #include "CodePatterns/Assert.hpp"
@@ -32,12 +33,23 @@
 
 /** Constructor of class VectorContent.
+ *
+ * This cstor is only present for serialization purposes.
+ *
+ */
+VectorContent::VectorContent() :
+  VectorDimension(0),
+  content(NULL),
+  free_content_on_exit(true)
+{}
+
+/** Constructor of class VectorContent.
  * Allocates GSL structures
  * \param _dim number of components
  */
 VectorContent::VectorContent(size_t _dim) :
-    dimension(_dim),
+    VectorDimension(_dim),
     free_content_on_exit(true)
 {
-  content = gsl_vector_calloc(dimension);
+  content = gsl_vector_calloc(getDimension());
 }
 
@@ -50,4 +62,5 @@
  */
 VectorContent::VectorContent(VectorBaseCase) :
+    VectorDimension(0),
     free_content_on_exit(false)
 {}
@@ -58,8 +71,8 @@
  */
 VectorContent::VectorContent(const VectorContent * const src) :
-    dimension(src->dimension),
+    VectorDimension(src->getDimension()),
     free_content_on_exit(true)
 {
-  content = gsl_vector_alloc(dimension);
+  content = gsl_vector_alloc(getDimension());
   gsl_vector_memcpy (content, src->content);
 };
@@ -70,18 +83,73 @@
  */
 VectorContent::VectorContent(const VectorContent & src) :
-    dimension(src.dimension),
+    VectorDimension(src.getDimension()),
     free_content_on_exit(true)
 {
-  content = gsl_vector_alloc(dimension);
+  content = gsl_vector_alloc(getDimension());
   gsl_vector_memcpy (content, src.content);
 };
 
-/** Copy constructor of class VectorContent.
+/** Constructor that parses vector from a stream.
+ *
+ * \param _dimension size of vector
+ * \param &inputstream stream to parse from
+ */
+VectorContent::VectorContent(const size_t _dimension, std::istream &inputstream) :
+  VectorDimension(_dimension),
+  content(NULL),
+  free_content_on_exit(true)
+{
+   // allocate vector and set contents
+  content = gsl_vector_alloc(getDimension());
+
+  size_t row = 0;
+  size_t index = 0;
+  do {
+    std::string line;
+    getline(inputstream, line);
+    //std::cout << line << std::endl;
+    std::stringstream parseline(line);
+    // skip comments
+    if ((parseline.peek() == '#') || (parseline.str().empty()))
+      continue;
+    // break on empty lines
+    if (parseline.peek() == '\n')
+      break;
+
+    // parse line with values
+    std::vector<double> line_of_values;
+    do {
+      double value;
+      parseline >> value >> ws;
+      line_of_values.push_back(value);
+    } while (parseline.good());
+
+    // check number of columns parsed
+    ASSERT(line_of_values.size()+index <= getDimension(),
+        "VectorContent::VectorContent() - exceedingly many entries in row "
+        +toString(row)+": current number is "
+        +toString(index)+" and expecting now "
+        +toString(line_of_values.size())+" which exceeds "+toString(getDimension())+".");
+
+    for (std::vector<double>::const_iterator iter = line_of_values.begin();
+        iter != line_of_values.end();++iter, ++index)
+      at(index) = *iter;
+    ++row;
+  } while (inputstream.good());
+  // check number of rows parsed
+  ASSERT(index == getDimension(),
+      "VectorContent::VectorContent() - insufficent number of components "
+      +toString(index)+" < "+toString(getDimension())+" read.");
+}
+
+
+/** Constructor of class VectorContent.
  * No allocation, we just take over gsl_vector.
  * \param *src source gsl_vector
- */
-VectorContent::VectorContent(gsl_vector * _src) :
-  dimension(_src->size),
-  free_content_on_exit(false)
+ * \param _free_content_on_exit whether to free gsl_vector on exit or not
+ */
+VectorContent::VectorContent(gsl_vector * _src, bool _free_content_on_exit) :
+  VectorDimension(_src->size),
+  free_content_on_exit(_free_content_on_exit)
 {
   content = _src;
@@ -107,6 +175,6 @@
 double &VectorContent::at(size_t i)
 {
-  ASSERT((i>=0) && (i<dimension),
-      "VectorContent::at() - Index i="+toString(i)+" for Matrix access out of range [0,"+toString(dimension)+"]");
+  ASSERT((i>=0) && (i<getDimension()),
+      "VectorContent::at() - Index i="+toString(i)+" for Matrix access out of range [0,"+toString(getDimension())+"]");
   return *gsl_vector_ptr (content, i);
 }
@@ -118,11 +186,11 @@
 const double VectorContent::at(size_t i) const
 {
-  ASSERT((i>=0) && (i<dimension),
-      "VectorContent::at() - Index i="+toString(i)+" for Matrix access out of range [0,"+toString(dimension)+"]");
+  ASSERT((i>=0) && (i<getDimension()),
+      "VectorContent::at() - Index i="+toString(i)+" for Matrix access out of range [0,"+toString(getDimension())+"]");
   return gsl_vector_get(content, i);
 }
 
 /** These functions return a pointer to the \a m-th element of a vector.
- *  If \a m lies outside the allowed range of 0 to VectorContent::dimension-1 then the error handler is invoked and a null pointer is returned.
+ *  If \a m lies outside the allowed range of 0 to VectorDimension::dimension-1 then the error handler is invoked and a null pointer is returned.
  * \param m m-th element
  * \return pointer to \a m-th element
@@ -134,5 +202,5 @@
 
 /** These functions return a constant pointer to the \a m-th element of a vector.
- *  If \a m lies outside the allowed range of 0 to VectorContent::dimension-1 then the error handler is invoked and a null pointer is returned.
+ *  If \a m lies outside the allowed range of 0 to VectorDimension::dimension-1 then the error handler is invoked and a null pointer is returned.
  * \param m m-th element
  * \return const pointer to \a m-th element
@@ -149,7 +217,7 @@
 VectorContent& VectorContent::operator=(const VectorContent& src)
 {
-  ASSERT(dimension == src.dimension,
+  ASSERT(getDimension() == src.getDimension(),
       "Dimensions have to be the same to assign VectorContent onto another:"
-      +toString(dimension)+" != "+toString(src.dimension)+"!");
+      +toString(getDimension())+" != "+toString(src.getDimension())+"!");
   // check for self assignment
   if(&src!=this){
@@ -174,5 +242,5 @@
 void VectorContent::setFromDoubleArray(double * x)
 {
-  gsl_vector_view m = gsl_vector_view_array (x, dimension);
+  gsl_vector_view m = gsl_vector_view_array (x, getDimension());
   gsl_vector_memcpy (content, &m.vector);
 };
@@ -229,6 +297,6 @@
 double &VectorContent::operator[](size_t i)
 {
-  ASSERT((i>=0) && (i<dimension),
-      "VectorContent::operator[]() - Index i="+toString(i)+" for Matrix access out of range [0,"+toString(dimension)+"]");
+  ASSERT((i>=0) && (i<getDimension()),
+      "VectorContent::operator[]() - Index i="+toString(i)+" for Matrix access out of range [0,"+toString(getDimension())+"]");
   return *gsl_vector_ptr (content, i);
 }
@@ -240,6 +308,6 @@
 const double VectorContent::operator[](size_t i) const
 {
-  ASSERT((i>=0) && (i<dimension),
-      "VectorContent::operator[]() - Index i="+toString(i)+" for Matrix access out of range [0,"+toString(dimension)+"]");
+  ASSERT((i>=0) && (i<getDimension()),
+      "VectorContent::operator[]() - Index i="+toString(i)+" for Matrix access out of range [0,"+toString(getDimension())+"]");
   return gsl_vector_get(content, i);
 }
@@ -254,6 +322,8 @@
 {
   bool status = true;
-  ASSERT(dimension == b.dimension, "Dimenions of VectorContents to compare differ");
-  for (size_t i=0;i<dimension;i++)
+  ASSERT(getDimension() == b.getDimension(),
+      "VectorContent::operator==() - Dimensions of VectorContents to compare differ: "
+      +toString(getDimension())+" != "+toString(b.getDimension())+".");
+  for (size_t i=0;i<getDimension();i++)
     status = status && (fabs(at(i) - b.at(i)) <= LINALG_MYEPSILON());
   return status;
@@ -267,6 +337,8 @@
 const VectorContent& VectorContent::operator+=(const VectorContent& b)
 {
-  ASSERT(dimension == b.dimension, "Dimenions of VectorContents to compare differ");
-  for (size_t i=0;i<dimension;i++)
+  ASSERT(getDimension() == b.getDimension(),
+      "VectorContent::operator=+() - Dimensions of VectorContents to compare differ: "
+      +toString(getDimension())+" != "+toString(b.getDimension())+".");
+  for (size_t i=0;i<getDimension();i++)
     at(i) = at(i)+b.at(i);
   return *this;
@@ -280,6 +352,8 @@
 const VectorContent& VectorContent::operator-=(const VectorContent& b)
 {
-  ASSERT(dimension == b.dimension, "Dimenions of VectorContents to compare differ");
-  for (size_t i=0;i<dimension;i++)
+  ASSERT(getDimension() == b.getDimension(),
+      "VectorContent::operator-=() - Dimensions of VectorContents to compare differ: "
+      +toString(getDimension())+" != "+toString(b.getDimension())+".");
+  for (size_t i=0;i<getDimension();i++)
     at(i) = at(i)-b.at(i);
   return *this;
@@ -293,5 +367,5 @@
 const VectorContent& VectorContent::operator*=(const double m)
 {
-  for (size_t i=0;i<dimension;i++)
+  for (size_t i=0;i<getDimension();i++)
     at(i) = at(i)*m;
   return *this;
@@ -305,7 +379,9 @@
 VectorContent const operator+(const VectorContent& a, const VectorContent& b)
 {
-  ASSERT(a.dimension == b.dimension, "VectorContent::operator+() - dimensions have to match: "+toString(a.dimension)+" != "+toString(b.dimension)+"!");
+  ASSERT(a.getDimension() == b.getDimension(),
+      "VectorContent::operator+() - dimensions have to match: "
+      +toString(a.getDimension())+" != "+toString(b.getDimension())+"!");
   VectorContent x(a);
-  for (size_t i=0;i<a.dimension;i++)
+  for (size_t i=0;i<a.getDimension();i++)
     x.at(i) = a.at(i)+b.at(i);
   return x;
@@ -319,7 +395,9 @@
 VectorContent const operator-(const VectorContent& a, const VectorContent& b)
 {
-  ASSERT(a.dimension == b.dimension, "VectorContent::operator-() - dimensions have to match: "+toString(a.dimension)+" != "+toString(b.dimension)+"!");
+  ASSERT(a.getDimension() == b.getDimension(),
+      "VectorContent::operator-() - dimensions have to match: "
+      +toString(a.getDimension())+" != "+toString(b.getDimension())+"!");
   VectorContent x(a);
-  for (size_t i=0;i<a.dimension;i++)
+  for (size_t i=0;i<a.getDimension();i++)
     x.at(i) = a.at(i)-b.at(i);
   return x;
@@ -334,5 +412,5 @@
 {
   VectorContent x(a);
-  for (size_t i=0;i<a.dimension;i++)
+  for (size_t i=0;i<a.getDimension();i++)
     x.at(i) = a.at(i)*m;
   return x;
@@ -347,5 +425,5 @@
 {
   VectorContent x(a);
-  for (size_t i=0;i<a.dimension;i++)
+  for (size_t i=0;i<a.getDimension();i++)
     x.at(i) = a.at(i)*m;
   return x;
@@ -355,7 +433,7 @@
 {
   ost << "[";
-  for (size_t i=0;i<m.dimension;i++) {
+  for (size_t i=0;i<m.getDimension();i++) {
     ost << m.at(i);
-    if (i != m.dimension-1)
+    if (i != m.getDimension()-1)
       ost << " ";
   }
@@ -373,5 +451,5 @@
 {
   double result = 0.;
-  for (size_t i = dimension; i--; )
+  for (size_t i = getDimension(); i--; )
     result += fabs(at(i));
   return (result <= LINALG_MYEPSILON());
@@ -384,5 +462,5 @@
 {
   double NormValue = 0.;
-  for (size_t i=dimension;--i;)
+  for (size_t i=getDimension();--i;)
     NormValue += at(i)*at(i);
   return (fabs(NormValue - 1.) <= LINALG_MYEPSILON());
@@ -428,5 +506,5 @@
 {
   double res = 0.;
-  for (int i=dimension;i--;)
+  for (int i=getDimension();i--;)
     res += (at(i)-y[i])*(at(i)-y[i]);
   return (res);
@@ -462,4 +540,62 @@
 }
 
+/** Preparses a vector in an input stream for component count.
+ *
+ *  \note This does not change the get position within the stream.
+ *
+ * @param inputstream to parse vector from
+ * @return number of present entries
+ */
+size_t VectorContent::preparseVectorDimensions(std::istream &inputstream)
+{
+  const std::streampos initial_position(inputstream.tellg());
+//  std::cout << "We are at position "
+//      +toString((int)inputstream.tellg())+" from start of stream." << std::endl;
+  size_t index = 0;
+  do {
+    std::string line;
+    getline(inputstream, line);
+    std::stringstream parseline(line);
+    // skip comments
+    if ((parseline.peek() == '#') || (line.empty()))
+      continue;
+    // break on empty lines
+    if (parseline.peek() == '\n')
+      break;
+
+    // parse line with values
+    std::vector<double> line_of_values;
+    do {
+      double value;
+      parseline >> value >> ws;
+      line_of_values.push_back(value);
+    } while (parseline.good());
+
+    index += line_of_values.size();
+  } while (inputstream.good());
+  // clear end of file flags
+  inputstream.clear();
+
+  // reset to initial position
+  inputstream.seekg(initial_position);
+//  std::cout << "We are again at position "
+//      +toString((int)inputstream.tellg())+" from start of stream." << std::endl;
+
+  return index;
+}
+
+/** Writes vector content to ostream in such a manner that it can be re-parsed
+ * by the code in the constructor.
+ *
+ * @param ost stream to write to
+ */
+void VectorContent::write(std::ostream &ost) const
+{
+  for (size_t index = 0; index < getDimension(); ++index)
+    ost << at(index) << "\t";
+  ost << std::endl;
+}
+
+
 /* ======================== Properties ============================= */
 /** Calculates scalar product between \a *this and \a b.
@@ -473,10 +609,2 @@
   return res;
 };
-
-/** Getter for VectorContent::dimension.
- * @return VectorContent::dimension
- */
-const size_t VectorContent::getDimension() const
-{
-  return dimension;
-}
Index: LinearAlgebra/src/LinearAlgebra/VectorContent.hpp
===================================================================
--- LinearAlgebra/src/LinearAlgebra/VectorContent.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ LinearAlgebra/src/LinearAlgebra/VectorContent.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -14,4 +14,8 @@
 #endif
 
+#include "CodePatterns/Assert.hpp"
+
+#include <boost/serialization/array.hpp>
+#include <boost/serialization/split_member.hpp>
 
 /**
@@ -32,4 +36,38 @@
 class Vector;
 class MatrixContent;
+struct VectorViewContent;
+namespace boost {
+  namespace serialization {
+    class access;
+  }
+}
+
+/** This class safely stores vector dimension away.
+ *
+ * This way we simulate const-ness of the dimension while still allowing
+ * serialization to modify them.
+ *
+ */
+struct VectorDimension {
+  friend struct VectorViewContent;
+public:
+  VectorDimension(size_t _dimension) : dimension(_dimension) {}
+
+  size_t getDimension() const {return dimension;}
+
+private:
+  void setDim(size_t _dimension) {dimension = _dimension;}
+
+  friend class boost::serialization::access;
+  // serialization (due to gsl_vector separate versions needed)
+  template<class Archive>
+  void serialize(Archive & ar, const unsigned int version)
+  {
+    ar & dimension;
+  }
+
+private:
+  size_t dimension;      // store for internal purposes
+};
 
 /** Dummy structure to create a unique signature.
@@ -38,5 +76,6 @@
 struct VectorBaseCase{};
 
-class VectorContent{
+class VectorContent : public VectorDimension
+{
   friend std::ostream & operator<< (std::ostream& ost, const VectorContent &m);
   friend VectorContent const operator*(const VectorContent& a, const double m);
@@ -54,6 +93,9 @@
   VectorContent(const VectorContent * const src);
   VectorContent(const VectorContent & src);
-  VectorContent(gsl_vector * _src);
+  VectorContent(gsl_vector * _src, bool _free_content_on_exit = false);
+  VectorContent(const size_t _dimension, std::istream &inputstream);
   virtual ~VectorContent();
+
+  static size_t preparseVectorDimensions(std::istream &inputstream);
 
   // Accessing
@@ -64,4 +106,5 @@
   double *Pointer(size_t m) const;
   const double *const_Pointer(size_t m) const;
+  void write(std::ostream &ost) const;
 
   // Assignment operator
@@ -105,11 +148,43 @@
   const double operator*(const VectorContent& b) const;
 
-  const size_t getDimension() const;
-
-  size_t dimension;
+  bool operator!=(const VectorContent &other) const {
+    return !(*this == other);
+  }
+
+private:
+  VectorContent();
+  friend class boost::serialization::access;
+  // serialization (due to gsl_vector separate versions needed)
+  template<class Archive>
+  void save(Archive & ar, const unsigned int version) const
+  {
+    ar & boost::serialization::base_object<VectorDimension>(*this);
+    ar & content->size;
+    ar & content->stride;
+    ar & boost::serialization::make_array<double>(content->data, content->size);
+  }
+  template<class Archive>
+  void load(Archive & ar, const unsigned int version)
+  {
+    ar & boost::serialization::base_object<VectorDimension>(*this);
+    content = gsl_vector_calloc(getDimension());
+    ar & content->size;
+    ASSERT(getDimension() == content->size,
+        "MatrixContent::load() - dimension mismatch: "
+        +toString(getDimension())+" != "+toString(content->size)+".");
+    ar & content->stride;
+    ar & boost::serialization::make_array<double>(content->data, content->size);
+    // this is always a copy, hence always free
+    free_content_on_exit = true;
+  }
+  BOOST_SERIALIZATION_SPLIT_MEMBER()
+
+public:
   gsl_vector *content;
 private:
   bool free_content_on_exit;
 };
+//BOOST_CLASS_EXPORT_GUID(VectorContent, "VectorContent")
+
 
 std::ostream & operator << (std::ostream& ost, const VectorContent &m);
Index: LinearAlgebra/src/unittests/Makefile.am
===================================================================
--- LinearAlgebra/src/unittests/Makefile.am	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ LinearAlgebra/src/unittests/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -4,6 +4,6 @@
 INCLUDES = -I$(top_srcdir)/src/LinearAlgebra
 
-AM_LDFLAGS = ${CodePatterns_LIBS} $(CPPUNIT_LIBS) -ldl $(BOOST_EXCEPTION_LDFLAGS)
-AM_CPPFLAGS = ${BOOST_CPPFLAGS} $(CPPUNIT_CFLAGS) ${CodePatterns_CFLAGS}
+AM_LDFLAGS = ${CodePatterns_LIBS} $(CPPUNIT_LIBS) -ldl
+AM_CPPFLAGS = $(CPPUNIT_CFLAGS) $(BOOST_CPPFLAGS) ${CodePatterns_CFLAGS}
 
 TESTS = \
@@ -12,6 +12,6 @@
   MatrixContentSymmetricUnitTest \
   MatrixContentUnitTest \
-  MatrixUnitTest \
   PlaneUnitTest \
+  RealSpaceMatrixUnitTest \
   VectorContentUnitTest \
   VectorUnitTest
@@ -23,6 +23,5 @@
 GSLLIBS = \
 	../LinearAlgebra/libLinearAlgebra.la \
-	${CodePatterns_LIBS} \
-	$(BOOST_EXCEPTION_LIBS)
+	${CodePatterns_LIBS}
 
 TESTSOURCES = \
@@ -31,6 +30,6 @@
 	MatrixContentSymmetricUnitTest.cpp \
 	MatrixContentUnitTest.cpp \
-	MatrixUnitTest.cpp \
 	PlaneUnitTest.cpp \
+	RealSpaceMatrixUnitTest.cpp \
 	VectorContentUnitTest.cpp \
 	VectorUnitTest.cpp
@@ -41,6 +40,6 @@
 	MatrixContentSymmetricUnitTest.hpp \
 	MatrixContentUnitTest.hpp \
-	MatrixUnitTest.hpp \
 	PlaneUnitTest.hpp \
+	RealSpaceMatrixUnitTest.hpp \
 	VectorContentUnitTest.hpp \
 	VectorUnitTest.hpp 
@@ -64,10 +63,6 @@
 	MatrixContentUnitTest.cpp \
 	MatrixContentUnitTest.hpp
-MatrixContentUnitTest_LDADD = ${GSLLIBS}
-
-MatrixUnitTest_SOURCES = UnitTestMain.cpp \
-	MatrixUnitTest.cpp \
-	MatrixUnitTest.hpp
-MatrixUnitTest_LDADD = ${GSLLIBS}
+MatrixContentUnitTest_LDADD = ${GSLLIBS} \
+	$(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS)
 
 PlaneUnitTest_SOURCES = UnitTestMain.cpp \
@@ -76,8 +71,15 @@
 PlaneUnitTest_LDADD = ${GSLLIBS}
 
+RealSpaceMatrixUnitTest_SOURCES = UnitTestMain.cpp \
+	RealSpaceMatrixUnitTest.cpp \
+	RealSpaceMatrixUnitTest.hpp
+RealSpaceMatrixUnitTest_LDADD = ${GSLLIBS} \
+	$(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS)
+
 VectorContentUnitTest_SOURCES = UnitTestMain.cpp \
 	VectorContentUnitTest.cpp \
 	VectorContentUnitTest.hpp
-VectorContentUnitTest_LDADD = ${GSLLIBS}
+VectorContentUnitTest_LDADD = ${GSLLIBS} \
+	$(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS)
 
 VectorUnitTest_SOURCES = UnitTestMain.cpp \
Index: LinearAlgebra/src/unittests/MatrixContentSymmetricUnitTest.cpp
===================================================================
--- LinearAlgebra/src/unittests/MatrixContentSymmetricUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ LinearAlgebra/src/unittests/MatrixContentSymmetricUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -225,5 +225,5 @@
     }
   // transpose
-  MatrixContent res = ((const MatrixContent)*m).transpose();
+  MatrixContent res = (*m).transposed();
   CPPUNIT_ASSERT( *n == res );
   // second transpose
Index: LinearAlgebra/src/unittests/MatrixContentUnitTest.cpp
===================================================================
--- LinearAlgebra/src/unittests/MatrixContentUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ LinearAlgebra/src/unittests/MatrixContentUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -24,7 +24,15 @@
 #include <cppunit/ui/text/TestRunner.h>
 
+#include <cmath>
+#include <limits>
+
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
+
 #include "MatrixContentUnitTest.hpp"
 
 #include "MatrixContent.hpp"
+#include "VectorContent.hpp"
 
 #ifdef HAVE_TESTRUNNER
@@ -33,4 +41,10 @@
 
 /********************************************** Test classes **************************************/
+
+const std::string matrixA = "   9.962848439806617e-01   5.950413028139907e-01   3.172650036465889e-01\n\
+   2.070939109924951e-01   8.365712117773689e-01   3.980567886073226e-01\n\
+   1.021600573071414e-01   8.061359922326598e-02   8.493537275043391e-01\n\
+   6.955361514014282e-01   6.873206387346102e-02   2.649165458481005e-01";
+const std::string vectorS = "1.630290761001098e+00                    7.624807744374841e-01                    6.374093742147465e-01";
 
 // Registers the fixture into the 'registry'
@@ -229,8 +243,8 @@
     }
   // transpose
-  MatrixContent res = ((const MatrixContent)(*m)).transpose();
+  MatrixContent res = (*m).transposed();
   CPPUNIT_ASSERT( *n == res );
   // second transpose
-  MatrixContent res2 = ((const MatrixContent)res).transpose();
+  MatrixContent res2 = res.transposed();
   CPPUNIT_ASSERT( *m == res2 );
   delete n;
@@ -293,2 +307,74 @@
   delete n;
 }
+
+/** Unit test for MatrixContent::performSingularValueDecomposition().
+ *
+ */
+void MatrixContentTest::SVDTest()
+{
+  // setup "A", U,S,V
+  std::stringstream Astream(matrixA);
+  std::stringstream Sstream(vectorS);
+  MatrixContent A(m->getRows(), m->getColumns(), Astream);
+  VectorContent S_expected(m->getColumns(), Sstream);
+  *m = A;
+
+  // check SVD
+  VectorContent S(m->getColumns());
+  MatrixContent V(m->getColumns(), m->getColumns());
+  A.performSingularValueDecomposition(V,S);
+  MatrixContent S_diag(m->getColumns(), m->getColumns());
+  for (size_t index = 0; index < m->getColumns(); ++index)
+    S_diag.set(index, index, S[index]);
+  CPPUNIT_ASSERT_EQUAL(*m,A*S_diag*(V.transpose()));
+  for (size_t index = 0; index < m->getColumns(); ++index) {
+    //CPPUNIT_ASSERT_EQUAL(S_expected[index], S[index]);
+    CPPUNIT_ASSERT(fabs(S_expected[index] - S[index]) < numeric_limits<double>::epsilon()*10.);
+  }
+
+  // set up right-hand side
+  VectorContent b(4);
+  b[0] = 1.;
+  b[1] = 0.;
+  b[2] = 0.;
+  b[3] = 0.;
+
+  // SVD
+  VectorContent x_expected(3);
+  x_expected[0] = -0.00209169;
+  x_expected[1] = -0.325399;
+  x_expected[2] = 0.628004;
+  const VectorContent x_result(A.solveOverdeterminedLinearEquation(V,S,b));
+
+  // check result
+  for (size_t index = 0; index < m->getColumns(); ++index) {
+    CPPUNIT_ASSERT(fabs(x_expected[index] - x_result[index]) < 1.e-6);
+  }
+}
+
+/** Unit test for serialization
+ *
+ */
+void MatrixContentTest::SerializationTest()
+{
+  m->setZero();
+  int count=0;
+  for (size_t x = 0; x < 4 ; ++x)
+    for (size_t y = 0; y < 3 ; ++y)
+      m->at(x,y) = count++;
+  // write element to stream
+  std::stringstream stream;
+  boost::archive::text_oarchive oa(stream);
+  oa << m;
+
+  //std::cout << "Contents of archive is " << stream.str() << std::endl;
+
+  // create and open an archive for input
+  boost::archive::text_iarchive ia(stream);
+  // read class state from archive
+  MatrixContent *newm;
+
+  ia >> newm;
+
+  CPPUNIT_ASSERT (*m == *newm);
+}
Index: LinearAlgebra/src/unittests/MatrixContentUnitTest.hpp
===================================================================
--- LinearAlgebra/src/unittests/MatrixContentUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ LinearAlgebra/src/unittests/MatrixContentUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,4 +30,6 @@
     CPPUNIT_TEST (PropertiesTest );
     CPPUNIT_TEST (ReadWriteTest );
+    CPPUNIT_TEST (SVDTest );
+    CPPUNIT_TEST (SerializationTest );
     CPPUNIT_TEST_SUITE_END();
 
@@ -42,4 +44,6 @@
     void PropertiesTest();
     void ReadWriteTest();
+    void SVDTest();
+    void SerializationTest();
 
 private:
Index: nearAlgebra/src/unittests/MatrixUnitTest.cpp
===================================================================
--- LinearAlgebra/src/unittests/MatrixUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,367 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * MatrixUnitTest.cpp
- *
- *  Created on: Jul 7, 2010
- *      Author: crueger
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <cppunit/CompilerOutputter.h>
-#include <cppunit/extensions/TestFactoryRegistry.h>
-#include <cppunit/ui/text/TestRunner.h>
-
-#include <cmath>
-#include <limits>
-
-#include "MatrixUnitTest.hpp"
-
-#include "defs.hpp"
-#include "Exceptions.hpp"
-#include "RealSpaceMatrix.hpp"
-#include "Vector.hpp"
-
-#ifdef HAVE_TESTRUNNER
-#include "UnitTestMain.hpp"
-#endif /*HAVE_TESTRUNNER*/
-
-// Registers the fixture into the 'registry'
-CPPUNIT_TEST_SUITE_REGISTRATION( MatrixUnittest );
-
-void MatrixUnittest::setUp(){
-  zero = new RealSpaceMatrix();
-  for(int i =NDIM;i--;) {
-    for(int j =NDIM;j--;) {
-      zero->at(i,j)=0.;
-    }
-  }
-  one = new RealSpaceMatrix();
-  for(int i =NDIM;i--;){
-    one->at(i,i)=1.;
-  }
-  full=new RealSpaceMatrix();
-  for(int i=NDIM;i--;){
-    for(int j=NDIM;j--;){
-      full->at(i,j)=1.;
-    }
-  }
-  diagonal = new RealSpaceMatrix();
-  for(int i=NDIM;i--;){
-    diagonal->at(i,i)=i+1.;
-  }
-  perm1 = new RealSpaceMatrix();
-  perm1->column(0) = unitVec[0];
-  perm1->column(1) = unitVec[2];
-  perm1->column(2) = unitVec[1];
-
-
-  perm2 = new RealSpaceMatrix();
-  perm2->column(0) = unitVec[1];
-  perm2->column(1) = unitVec[0];
-  perm2->column(2) = unitVec[2];
-
-  perm3 = new RealSpaceMatrix();
-  perm3->column(0) = unitVec[1];
-  perm3->column(1) = unitVec[2];
-  perm3->column(2) = unitVec[0];
-
-  perm4 = new RealSpaceMatrix();
-  perm4->column(0) = unitVec[2];
-  perm4->column(1) = unitVec[1];
-  perm4->column(2) = unitVec[0];
-
-  perm5 = new RealSpaceMatrix();
-  perm5->column(0) = unitVec[2];
-  perm5->column(1) = unitVec[0];
-  perm5->column(2) = unitVec[1];
-
-}
-void MatrixUnittest::tearDown(){
-  delete zero;
-  delete one;
-  delete full;
-  delete diagonal;
-  delete perm1;
-  delete perm2;
-  delete perm3;
-  delete perm4;
-  delete perm5;
-}
-
-void MatrixUnittest::AccessTest(){
-  RealSpaceMatrix mat;
-  for(int i=NDIM;i--;){
-    for(int j=NDIM;j--;){
-      CPPUNIT_ASSERT_EQUAL(mat.at(i,j),0.);
-    }
-  }
-  int k=1;
-  for(int i=NDIM;i--;){
-    for(int j=NDIM;j--;){
-      mat.at(i,j)=k++;
-    }
-  }
-  k=1;
-  for(int i=NDIM;i--;){
-    for(int j=NDIM;j--;){
-      CPPUNIT_ASSERT_EQUAL(mat.at(i,j),(double)k);
-      ++k;
-    }
-  }
-}
-
-void MatrixUnittest::VectorTest(){
-  RealSpaceMatrix mat;
-  for(int i=NDIM;i--;){
-    CPPUNIT_ASSERT_EQUAL(mat.row(i),zeroVec);
-    CPPUNIT_ASSERT_EQUAL(mat.column(i),zeroVec);
-  }
-  CPPUNIT_ASSERT_EQUAL(mat.diagonal(),zeroVec);
-
-  mat.setIdentity();
-  CPPUNIT_ASSERT_EQUAL(mat.row(0),unitVec[0]);
-  CPPUNIT_ASSERT_EQUAL(mat.row(1),unitVec[1]);
-  CPPUNIT_ASSERT_EQUAL(mat.row(2),unitVec[2]);
-  CPPUNIT_ASSERT_EQUAL(mat.column(0),unitVec[0]);
-  CPPUNIT_ASSERT_EQUAL(mat.column(1),unitVec[1]);
-  CPPUNIT_ASSERT_EQUAL(mat.column(2),unitVec[2]);
-
-  Vector t1=Vector(1.,1.,1.);
-  Vector t2=Vector(2.,2.,2.);
-  Vector t3=Vector(3.,3.,3.);
-  Vector t4=Vector(1.,2.,3.);
-
-  mat.row(0)=t1;
-  mat.row(1)=t2;
-  mat.row(2)=t3;
-  CPPUNIT_ASSERT_EQUAL(mat.row(0),t1);
-  CPPUNIT_ASSERT_EQUAL(mat.row(1),t2);
-  CPPUNIT_ASSERT_EQUAL(mat.row(2),t3);
-  CPPUNIT_ASSERT_EQUAL(mat.column(0),t4);
-  CPPUNIT_ASSERT_EQUAL(mat.column(1),t4);
-  CPPUNIT_ASSERT_EQUAL(mat.column(2),t4);
-  CPPUNIT_ASSERT_EQUAL(mat.diagonal(),t4);
-  for(int i=NDIM;i--;){
-    for(int j=NDIM;j--;){
-      CPPUNIT_ASSERT_EQUAL(mat.at(i,j),i+1.);
-    }
-  }
-
-  mat.column(0)=t1;
-  mat.column(1)=t2;
-  mat.column(2)=t3;
-  CPPUNIT_ASSERT_EQUAL(mat.column(0),t1);
-  CPPUNIT_ASSERT_EQUAL(mat.column(1),t2);
-  CPPUNIT_ASSERT_EQUAL(mat.column(2),t3);
-  CPPUNIT_ASSERT_EQUAL(mat.row(0),t4);
-  CPPUNIT_ASSERT_EQUAL(mat.row(1),t4);
-  CPPUNIT_ASSERT_EQUAL(mat.row(2),t4);
-  CPPUNIT_ASSERT_EQUAL(mat.diagonal(),t4);
-  for(int i=NDIM;i--;){
-    for(int j=NDIM;j--;){
-      CPPUNIT_ASSERT_EQUAL(mat.at(i,j),j+1.);
-    }
-  }
-}
-
-void MatrixUnittest::TransposeTest(){
-  RealSpaceMatrix res;
-
-  // transpose of unit is unit
-  res.setIdentity();
-  res.transpose();
-  CPPUNIT_ASSERT_EQUAL(res,*one);
-
-  // transpose of transpose is same matrix
-  res.setZero();
-  res.set(2,2, 1.);
-  CPPUNIT_ASSERT_EQUAL(res.transpose().transpose(),res);
-}
-
-void MatrixUnittest::OperationTest(){
-  RealSpaceMatrix res;
-
-  res =(*zero) *(*zero);
-  //std::cout << *zero << " times " << *zero << " is " << res << std::endl;
-  CPPUNIT_ASSERT_EQUAL(res,*zero);
-  res =(*zero) *(*one);
-  CPPUNIT_ASSERT_EQUAL(res,*zero);
-  res =(*zero) *(*full);
-  CPPUNIT_ASSERT_EQUAL(res,*zero);
-  res =(*zero) *(*diagonal);
-  CPPUNIT_ASSERT_EQUAL(res,*zero);
-  res =(*zero) *(*perm1);
-  CPPUNIT_ASSERT_EQUAL(res,*zero);
-  res =(*zero) *(*perm2);
-  CPPUNIT_ASSERT_EQUAL(res,*zero);
-  res =(*zero) *(*perm3);
-  CPPUNIT_ASSERT_EQUAL(res,*zero);
-  res =(*zero) *(*perm4);
-  CPPUNIT_ASSERT_EQUAL(res,*zero);
-  res =(*zero) *(*perm5);
-  CPPUNIT_ASSERT_EQUAL(res,*zero);
-
-  res =(*one)*(*one);
-  CPPUNIT_ASSERT_EQUAL(res,*one);
-  res =(*one)*(*full);
-  CPPUNIT_ASSERT_EQUAL(res,*full);
-  res =(*one)*(*diagonal);
-  CPPUNIT_ASSERT_EQUAL(res,*diagonal);
-  res =(*one)*(*perm1);
-  CPPUNIT_ASSERT_EQUAL(res,*perm1);
-  res =(*one)*(*perm2);
-  CPPUNIT_ASSERT_EQUAL(res,*perm2);
-  res =(*one)*(*perm3);
-  CPPUNIT_ASSERT_EQUAL(res,*perm3);
-  res =(*one)*(*perm4);
-  CPPUNIT_ASSERT_EQUAL(res,*perm4);
-  res =(*one)*(*perm5);
-  CPPUNIT_ASSERT_EQUAL(res,*perm5);
-
-  res = (*full)*(*perm1);
-  CPPUNIT_ASSERT_EQUAL(res,*full);
-  res = (*full)*(*perm2);
-  CPPUNIT_ASSERT_EQUAL(res,*full);
-  res = (*full)*(*perm3);
-  CPPUNIT_ASSERT_EQUAL(res,*full);
-  res = (*full)*(*perm4);
-  CPPUNIT_ASSERT_EQUAL(res,*full);
-  res = (*full)*(*perm5);
-  CPPUNIT_ASSERT_EQUAL(res,*full);
-
-  res = (*diagonal)*(*perm1);
-  CPPUNIT_ASSERT_EQUAL(res.column(0),unitVec[0]);
-  CPPUNIT_ASSERT_EQUAL(res.column(1),3*unitVec[2]);
-  CPPUNIT_ASSERT_EQUAL(res.column(2),2*unitVec[1]);
-  res = (*diagonal)*(*perm2);
-  CPPUNIT_ASSERT_EQUAL(res.column(0),2*unitVec[1]);
-  CPPUNIT_ASSERT_EQUAL(res.column(1),unitVec[0]);
-  CPPUNIT_ASSERT_EQUAL(res.column(2),3*unitVec[2]);
-  res = (*diagonal)*(*perm3);
-  CPPUNIT_ASSERT_EQUAL(res.column(0),2*unitVec[1]);
-  CPPUNIT_ASSERT_EQUAL(res.column(1),3*unitVec[2]);
-  CPPUNIT_ASSERT_EQUAL(res.column(2),unitVec[0]);
-  res = (*diagonal)*(*perm4);
-  CPPUNIT_ASSERT_EQUAL(res.column(0),3*unitVec[2]);
-  CPPUNIT_ASSERT_EQUAL(res.column(1),2*unitVec[1]);
-  CPPUNIT_ASSERT_EQUAL(res.column(2),unitVec[0]);
-  res = (*diagonal)*(*perm5);
-  CPPUNIT_ASSERT_EQUAL(res.column(0),3*unitVec[2]);
-  CPPUNIT_ASSERT_EQUAL(res.column(1),unitVec[0]);
-  CPPUNIT_ASSERT_EQUAL(res.column(2),2*unitVec[1]);
-}
-
-void MatrixUnittest::RotationTest(){
-  RealSpaceMatrix res;
-  RealSpaceMatrix inverse;
-
-  // zero rotation angles yields unity matrix
-  res.setRotation(0,0,0);
-  CPPUNIT_ASSERT_EQUAL(*one, res);
-
-  // arbitrary rotation matrix has det = 1
-  res.setRotation(M_PI/3.,1.,M_PI/7.);
-  CPPUNIT_ASSERT(fabs(res.determinant() - 1.) <= LINALG_MYEPSILON());
-
-  // inverse is rotation matrix with negative angles
-  res.setRotation(M_PI/3.,0.,0.);
-  inverse.setRotation(-M_PI/3.,0.,0.);
-  CPPUNIT_ASSERT_EQUAL(*one, res * inverse);
-
-  // ... or transposed
-  res.setRotation(M_PI/3.,0.,0.);
-  CPPUNIT_ASSERT_EQUAL(inverse, ((const RealSpaceMatrix) res).transpose());
-}
-
-void MatrixUnittest::InvertTest(){
-  CPPUNIT_ASSERT_THROW(zero->invert(),NotInvertibleException);
-  CPPUNIT_ASSERT_THROW(full->invert(),NotInvertibleException);
-
-  RealSpaceMatrix res;
-  res = (*one)*one->invert();
-  CPPUNIT_ASSERT_EQUAL(res,*one);
-  res = (*diagonal)*diagonal->invert();
-  CPPUNIT_ASSERT_EQUAL(res,*one);
-  res = (*perm1)*perm1->invert();
-  CPPUNIT_ASSERT_EQUAL(res,*one);
-  res = (*perm2)*perm2->invert();
-  CPPUNIT_ASSERT_EQUAL(res,*one);
-  res = (*perm3)*perm3->invert();
-  CPPUNIT_ASSERT_EQUAL(res,*one);
-  res = (*perm4)*perm4->invert();
-  CPPUNIT_ASSERT_EQUAL(res,*one);
-  res = (*perm5)*perm5->invert();
-  CPPUNIT_ASSERT_EQUAL(res,*one);
-}
-
-
-void MatrixUnittest::DeterminantTest(){
-  CPPUNIT_ASSERT_EQUAL(zero->determinant(),0.);
-  CPPUNIT_ASSERT_EQUAL(one->determinant(),1.);
-  CPPUNIT_ASSERT_EQUAL(diagonal->determinant(),6.);
-  CPPUNIT_ASSERT_EQUAL(full->determinant(),0.);
-  CPPUNIT_ASSERT_EQUAL(perm1->determinant(),-1.);
-  CPPUNIT_ASSERT_EQUAL(perm2->determinant(),-1.);
-  CPPUNIT_ASSERT_EQUAL(perm3->determinant(),1.);
-  CPPUNIT_ASSERT_EQUAL(perm4->determinant(),-1.);
-  CPPUNIT_ASSERT_EQUAL(perm5->determinant(),1.);
-}
-
-void MatrixUnittest::VecMultTest(){
-  CPPUNIT_ASSERT_EQUAL((*zero)*unitVec[0],zeroVec);
-  CPPUNIT_ASSERT_EQUAL((*zero)*unitVec[1],zeroVec);
-  CPPUNIT_ASSERT_EQUAL((*zero)*unitVec[2],zeroVec);
-  CPPUNIT_ASSERT_EQUAL((*zero)*zeroVec,zeroVec);
-
-  CPPUNIT_ASSERT_EQUAL((*one)*unitVec[0],unitVec[0]);
-  CPPUNIT_ASSERT_EQUAL((*one)*unitVec[1],unitVec[1]);
-  CPPUNIT_ASSERT_EQUAL((*one)*unitVec[2],unitVec[2]);
-  CPPUNIT_ASSERT_EQUAL((*one)*zeroVec,zeroVec);
-
-  CPPUNIT_ASSERT_EQUAL((*diagonal)*unitVec[0],unitVec[0]);
-  CPPUNIT_ASSERT_EQUAL((*diagonal)*unitVec[1],2*unitVec[1]);
-  CPPUNIT_ASSERT_EQUAL((*diagonal)*unitVec[2],3*unitVec[2]);
-  CPPUNIT_ASSERT_EQUAL((*diagonal)*zeroVec,zeroVec);
-
-  CPPUNIT_ASSERT_EQUAL((*perm1)*unitVec[0],unitVec[0]);
-  CPPUNIT_ASSERT_EQUAL((*perm1)*unitVec[1],unitVec[2]);
-  CPPUNIT_ASSERT_EQUAL((*perm1)*unitVec[2],unitVec[1]);
-  CPPUNIT_ASSERT_EQUAL((*perm1)*zeroVec,zeroVec);
-
-  CPPUNIT_ASSERT_EQUAL((*perm2)*unitVec[0],unitVec[1]);
-  CPPUNIT_ASSERT_EQUAL((*perm2)*unitVec[1],unitVec[0]);
-  CPPUNIT_ASSERT_EQUAL((*perm2)*unitVec[2],unitVec[2]);
-  CPPUNIT_ASSERT_EQUAL((*perm2)*zeroVec,zeroVec);
-
-  CPPUNIT_ASSERT_EQUAL((*perm3)*unitVec[0],unitVec[1]);
-  CPPUNIT_ASSERT_EQUAL((*perm3)*unitVec[1],unitVec[2]);
-  CPPUNIT_ASSERT_EQUAL((*perm3)*unitVec[2],unitVec[0]);
-  CPPUNIT_ASSERT_EQUAL((*perm3)*zeroVec,zeroVec);
-
-  CPPUNIT_ASSERT_EQUAL((*perm4)*unitVec[0],unitVec[2]);
-  CPPUNIT_ASSERT_EQUAL((*perm4)*unitVec[1],unitVec[1]);
-  CPPUNIT_ASSERT_EQUAL((*perm4)*unitVec[2],unitVec[0]);
-  CPPUNIT_ASSERT_EQUAL((*perm4)*zeroVec,zeroVec);
-
-  CPPUNIT_ASSERT_EQUAL((*perm5)*unitVec[0],unitVec[2]);
-  CPPUNIT_ASSERT_EQUAL((*perm5)*unitVec[1],unitVec[0]);
-  CPPUNIT_ASSERT_EQUAL((*perm5)*unitVec[2],unitVec[1]);
-  CPPUNIT_ASSERT_EQUAL((*perm5)*zeroVec,zeroVec);
-
-  Vector t = Vector(1.,2.,3.);
-  CPPUNIT_ASSERT_EQUAL((*perm1)*t,Vector(1,3,2));
-  CPPUNIT_ASSERT_EQUAL((*perm2)*t,Vector(2,1,3));
-  CPPUNIT_ASSERT_EQUAL((*perm3)*t,Vector(3,1,2));
-  CPPUNIT_ASSERT_EQUAL((*perm4)*t,Vector(3,2,1));
-  CPPUNIT_ASSERT_EQUAL((*perm5)*t,Vector(2,3,1));
-}
Index: nearAlgebra/src/unittests/MatrixUnitTest.hpp
===================================================================
--- LinearAlgebra/src/unittests/MatrixUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,58 +1,0 @@
-/*
- * MatrixUnitTest.hpp
- *
- *  Created on: Jul 7, 2010
- *      Author: crueger
- */
-
-#ifndef MATRIXUNITTEST_HPP_
-#define MATRIXUNITTEST_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include <cppunit/extensions/HelperMacros.h>
-
-class RealSpaceMatrix;
-
-class MatrixUnittest : public CppUnit::TestFixture
-{
-  CPPUNIT_TEST_SUITE( MatrixUnittest) ;
-  CPPUNIT_TEST ( AccessTest );
-  CPPUNIT_TEST ( VectorTest );
-  CPPUNIT_TEST ( OperationTest );
-  CPPUNIT_TEST ( TransposeTest );
-  CPPUNIT_TEST ( RotationTest );
-  CPPUNIT_TEST ( InvertTest );
-  CPPUNIT_TEST ( DeterminantTest );
-  CPPUNIT_TEST ( VecMultTest );
-  CPPUNIT_TEST_SUITE_END();
-
-public:
-  void setUp();
-  void tearDown();
-
-  void AccessTest();
-  void VectorTest();
-  void OperationTest();
-  void TransposeTest();
-  void RotationTest();
-  void InvertTest();
-  void DeterminantTest();
-  void VecMultTest();
-
-  RealSpaceMatrix *zero;
-  RealSpaceMatrix *one;
-  RealSpaceMatrix *full;
-  RealSpaceMatrix *diagonal;
-  RealSpaceMatrix *perm1;
-  RealSpaceMatrix *perm2;
-  RealSpaceMatrix *perm3;
-  RealSpaceMatrix *perm4;
-  RealSpaceMatrix *perm5;
-};
-
-#endif /* MATRIXUNITTEST_HPP_ */
Index: LinearAlgebra/src/unittests/RealSpaceMatrixUnitTest.cpp
===================================================================
--- LinearAlgebra/src/unittests/RealSpaceMatrixUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ LinearAlgebra/src/unittests/RealSpaceMatrixUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,391 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * RealSpaceMatrixUnitTest.cpp
+ *
+ *  Created on: Jul 7, 2010
+ *      Author: crueger
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <cppunit/CompilerOutputter.h>
+#include <cppunit/extensions/TestFactoryRegistry.h>
+#include <cppunit/ui/text/TestRunner.h>
+
+#include <cmath>
+#include <limits>
+
+#include "RealSpaceMatrixUnitTest.hpp"
+
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
+
+#include "defs.hpp"
+#include "Exceptions.hpp"
+#include "MatrixContent.hpp"
+#include "RealSpaceMatrix.hpp"
+#include "Vector.hpp"
+
+#ifdef HAVE_TESTRUNNER
+#include "UnitTestMain.hpp"
+#endif /*HAVE_TESTRUNNER*/
+
+// Registers the fixture into the 'registry'
+CPPUNIT_TEST_SUITE_REGISTRATION( RealSpaceMatrixTest );
+
+void RealSpaceMatrixTest::setUp(){
+  zero = new RealSpaceMatrix();
+  for(int i =NDIM;i--;) {
+    for(int j =NDIM;j--;) {
+      zero->at(i,j)=0.;
+    }
+  }
+  one = new RealSpaceMatrix();
+  for(int i =NDIM;i--;){
+    one->at(i,i)=1.;
+  }
+  full=new RealSpaceMatrix();
+  for(int i=NDIM;i--;){
+    for(int j=NDIM;j--;){
+      full->at(i,j)=1.;
+    }
+  }
+  diagonal = new RealSpaceMatrix();
+  for(int i=NDIM;i--;){
+    diagonal->at(i,i)=i+1.;
+  }
+  perm1 = new RealSpaceMatrix();
+  perm1->column(0) = unitVec[0];
+  perm1->column(1) = unitVec[2];
+  perm1->column(2) = unitVec[1];
+
+
+  perm2 = new RealSpaceMatrix();
+  perm2->column(0) = unitVec[1];
+  perm2->column(1) = unitVec[0];
+  perm2->column(2) = unitVec[2];
+
+  perm3 = new RealSpaceMatrix();
+  perm3->column(0) = unitVec[1];
+  perm3->column(1) = unitVec[2];
+  perm3->column(2) = unitVec[0];
+
+  perm4 = new RealSpaceMatrix();
+  perm4->column(0) = unitVec[2];
+  perm4->column(1) = unitVec[1];
+  perm4->column(2) = unitVec[0];
+
+  perm5 = new RealSpaceMatrix();
+  perm5->column(0) = unitVec[2];
+  perm5->column(1) = unitVec[0];
+  perm5->column(2) = unitVec[1];
+
+}
+void RealSpaceMatrixTest::tearDown(){
+  delete zero;
+  delete one;
+  delete full;
+  delete diagonal;
+  delete perm1;
+  delete perm2;
+  delete perm3;
+  delete perm4;
+  delete perm5;
+}
+
+void RealSpaceMatrixTest::AccessTest(){
+  RealSpaceMatrix mat;
+  for(int i=NDIM;i--;){
+    for(int j=NDIM;j--;){
+      CPPUNIT_ASSERT_EQUAL(mat.at(i,j),0.);
+    }
+  }
+  int k=1;
+  for(int i=NDIM;i--;){
+    for(int j=NDIM;j--;){
+      mat.at(i,j)=k++;
+    }
+  }
+  k=1;
+  for(int i=NDIM;i--;){
+    for(int j=NDIM;j--;){
+      CPPUNIT_ASSERT_EQUAL(mat.at(i,j),(double)k);
+      ++k;
+    }
+  }
+}
+
+void RealSpaceMatrixTest::VectorTest(){
+  RealSpaceMatrix mat;
+  for(int i=NDIM;i--;){
+    CPPUNIT_ASSERT_EQUAL(mat.row(i),zeroVec);
+    CPPUNIT_ASSERT_EQUAL(mat.column(i),zeroVec);
+  }
+  CPPUNIT_ASSERT_EQUAL(mat.diagonal(),zeroVec);
+
+  mat.setIdentity();
+  CPPUNIT_ASSERT_EQUAL(mat.row(0),unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL(mat.row(1),unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL(mat.row(2),unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL(mat.column(0),unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL(mat.column(1),unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL(mat.column(2),unitVec[2]);
+
+  Vector t1=Vector(1.,1.,1.);
+  Vector t2=Vector(2.,2.,2.);
+  Vector t3=Vector(3.,3.,3.);
+  Vector t4=Vector(1.,2.,3.);
+
+  mat.row(0)=t1;
+  mat.row(1)=t2;
+  mat.row(2)=t3;
+  CPPUNIT_ASSERT_EQUAL(mat.row(0),t1);
+  CPPUNIT_ASSERT_EQUAL(mat.row(1),t2);
+  CPPUNIT_ASSERT_EQUAL(mat.row(2),t3);
+  CPPUNIT_ASSERT_EQUAL(mat.column(0),t4);
+  CPPUNIT_ASSERT_EQUAL(mat.column(1),t4);
+  CPPUNIT_ASSERT_EQUAL(mat.column(2),t4);
+  CPPUNIT_ASSERT_EQUAL(mat.diagonal(),t4);
+  for(int i=NDIM;i--;){
+    for(int j=NDIM;j--;){
+      CPPUNIT_ASSERT_EQUAL(mat.at(i,j),i+1.);
+    }
+  }
+
+  mat.column(0)=t1;
+  mat.column(1)=t2;
+  mat.column(2)=t3;
+  CPPUNIT_ASSERT_EQUAL(mat.column(0),t1);
+  CPPUNIT_ASSERT_EQUAL(mat.column(1),t2);
+  CPPUNIT_ASSERT_EQUAL(mat.column(2),t3);
+  CPPUNIT_ASSERT_EQUAL(mat.row(0),t4);
+  CPPUNIT_ASSERT_EQUAL(mat.row(1),t4);
+  CPPUNIT_ASSERT_EQUAL(mat.row(2),t4);
+  CPPUNIT_ASSERT_EQUAL(mat.diagonal(),t4);
+  for(int i=NDIM;i--;){
+    for(int j=NDIM;j--;){
+      CPPUNIT_ASSERT_EQUAL(mat.at(i,j),j+1.);
+    }
+  }
+}
+
+void RealSpaceMatrixTest::TransposeTest(){
+  RealSpaceMatrix res;
+
+  // transpose of unit is unit
+  res.setIdentity();
+  res.transpose();
+  CPPUNIT_ASSERT_EQUAL(res,*one);
+
+  // transpose of transpose is same matrix
+  res.setZero();
+  res.set(2,2, 1.);
+  CPPUNIT_ASSERT_EQUAL(res.transpose().transpose(),res);
+}
+
+void RealSpaceMatrixTest::OperationTest(){
+  RealSpaceMatrix res;
+
+  res =(*zero) *(*zero);
+  //std::cout << *zero << " times " << *zero << " is " << res << std::endl;
+  CPPUNIT_ASSERT_EQUAL(res,*zero);
+  res =(*zero) *(*one);
+  CPPUNIT_ASSERT_EQUAL(res,*zero);
+  res =(*zero) *(*full);
+  CPPUNIT_ASSERT_EQUAL(res,*zero);
+  res =(*zero) *(*diagonal);
+  CPPUNIT_ASSERT_EQUAL(res,*zero);
+  res =(*zero) *(*perm1);
+  CPPUNIT_ASSERT_EQUAL(res,*zero);
+  res =(*zero) *(*perm2);
+  CPPUNIT_ASSERT_EQUAL(res,*zero);
+  res =(*zero) *(*perm3);
+  CPPUNIT_ASSERT_EQUAL(res,*zero);
+  res =(*zero) *(*perm4);
+  CPPUNIT_ASSERT_EQUAL(res,*zero);
+  res =(*zero) *(*perm5);
+  CPPUNIT_ASSERT_EQUAL(res,*zero);
+
+  res =(*one)*(*one);
+  CPPUNIT_ASSERT_EQUAL(res,*one);
+  res =(*one)*(*full);
+  CPPUNIT_ASSERT_EQUAL(res,*full);
+  res =(*one)*(*diagonal);
+  CPPUNIT_ASSERT_EQUAL(res,*diagonal);
+  res =(*one)*(*perm1);
+  CPPUNIT_ASSERT_EQUAL(res,*perm1);
+  res =(*one)*(*perm2);
+  CPPUNIT_ASSERT_EQUAL(res,*perm2);
+  res =(*one)*(*perm3);
+  CPPUNIT_ASSERT_EQUAL(res,*perm3);
+  res =(*one)*(*perm4);
+  CPPUNIT_ASSERT_EQUAL(res,*perm4);
+  res =(*one)*(*perm5);
+  CPPUNIT_ASSERT_EQUAL(res,*perm5);
+
+  res = (*full)*(*perm1);
+  CPPUNIT_ASSERT_EQUAL(res,*full);
+  res = (*full)*(*perm2);
+  CPPUNIT_ASSERT_EQUAL(res,*full);
+  res = (*full)*(*perm3);
+  CPPUNIT_ASSERT_EQUAL(res,*full);
+  res = (*full)*(*perm4);
+  CPPUNIT_ASSERT_EQUAL(res,*full);
+  res = (*full)*(*perm5);
+  CPPUNIT_ASSERT_EQUAL(res,*full);
+
+  res = (*diagonal)*(*perm1);
+  CPPUNIT_ASSERT_EQUAL(res.column(0),unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL(res.column(1),3*unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL(res.column(2),2*unitVec[1]);
+  res = (*diagonal)*(*perm2);
+  CPPUNIT_ASSERT_EQUAL(res.column(0),2*unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL(res.column(1),unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL(res.column(2),3*unitVec[2]);
+  res = (*diagonal)*(*perm3);
+  CPPUNIT_ASSERT_EQUAL(res.column(0),2*unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL(res.column(1),3*unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL(res.column(2),unitVec[0]);
+  res = (*diagonal)*(*perm4);
+  CPPUNIT_ASSERT_EQUAL(res.column(0),3*unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL(res.column(1),2*unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL(res.column(2),unitVec[0]);
+  res = (*diagonal)*(*perm5);
+  CPPUNIT_ASSERT_EQUAL(res.column(0),3*unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL(res.column(1),unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL(res.column(2),2*unitVec[1]);
+}
+
+void RealSpaceMatrixTest::RotationTest(){
+  RealSpaceMatrix res;
+  RealSpaceMatrix inverse;
+
+  // zero rotation angles yields unity matrix
+  res.setRotation(0,0,0);
+  CPPUNIT_ASSERT_EQUAL(*one, res);
+
+  // arbitrary rotation matrix has det = 1
+  res.setRotation(M_PI/3.,1.,M_PI/7.);
+  CPPUNIT_ASSERT(fabs(res.determinant() - 1.) <= LINALG_MYEPSILON());
+
+  // inverse is rotation matrix with negative angles
+  res.setRotation(M_PI/3.,0.,0.);
+  inverse.setRotation(-M_PI/3.,0.,0.);
+  CPPUNIT_ASSERT_EQUAL(*one, res * inverse);
+
+  // ... or transposed
+  res.setRotation(M_PI/3.,0.,0.);
+  CPPUNIT_ASSERT_EQUAL(inverse, res.transposed());
+}
+
+void RealSpaceMatrixTest::InvertTest(){
+  CPPUNIT_ASSERT_THROW(zero->invert(),NotInvertibleException);
+  CPPUNIT_ASSERT_THROW(full->invert(),NotInvertibleException);
+
+  RealSpaceMatrix res;
+  res = (*one)*one->invert();
+  CPPUNIT_ASSERT_EQUAL(res,*one);
+  res = (*diagonal)*diagonal->invert();
+  CPPUNIT_ASSERT_EQUAL(res,*one);
+  res = (*perm1)*perm1->invert();
+  CPPUNIT_ASSERT_EQUAL(res,*one);
+  res = (*perm2)*perm2->invert();
+  CPPUNIT_ASSERT_EQUAL(res,*one);
+  res = (*perm3)*perm3->invert();
+  CPPUNIT_ASSERT_EQUAL(res,*one);
+  res = (*perm4)*perm4->invert();
+  CPPUNIT_ASSERT_EQUAL(res,*one);
+  res = (*perm5)*perm5->invert();
+  CPPUNIT_ASSERT_EQUAL(res,*one);
+}
+
+
+void RealSpaceMatrixTest::DeterminantTest(){
+  CPPUNIT_ASSERT_EQUAL(zero->determinant(),0.);
+  CPPUNIT_ASSERT_EQUAL(one->determinant(),1.);
+  CPPUNIT_ASSERT_EQUAL(diagonal->determinant(),6.);
+  CPPUNIT_ASSERT_EQUAL(full->determinant(),0.);
+  CPPUNIT_ASSERT_EQUAL(perm1->determinant(),-1.);
+  CPPUNIT_ASSERT_EQUAL(perm2->determinant(),-1.);
+  CPPUNIT_ASSERT_EQUAL(perm3->determinant(),1.);
+  CPPUNIT_ASSERT_EQUAL(perm4->determinant(),-1.);
+  CPPUNIT_ASSERT_EQUAL(perm5->determinant(),1.);
+}
+
+void RealSpaceMatrixTest::VecMultTest(){
+  CPPUNIT_ASSERT_EQUAL((*zero)*unitVec[0],zeroVec);
+  CPPUNIT_ASSERT_EQUAL((*zero)*unitVec[1],zeroVec);
+  CPPUNIT_ASSERT_EQUAL((*zero)*unitVec[2],zeroVec);
+  CPPUNIT_ASSERT_EQUAL((*zero)*zeroVec,zeroVec);
+
+  CPPUNIT_ASSERT_EQUAL((*one)*unitVec[0],unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL((*one)*unitVec[1],unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL((*one)*unitVec[2],unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL((*one)*zeroVec,zeroVec);
+
+  CPPUNIT_ASSERT_EQUAL((*diagonal)*unitVec[0],unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL((*diagonal)*unitVec[1],2*unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL((*diagonal)*unitVec[2],3*unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL((*diagonal)*zeroVec,zeroVec);
+
+  CPPUNIT_ASSERT_EQUAL((*perm1)*unitVec[0],unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL((*perm1)*unitVec[1],unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL((*perm1)*unitVec[2],unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL((*perm1)*zeroVec,zeroVec);
+
+  CPPUNIT_ASSERT_EQUAL((*perm2)*unitVec[0],unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL((*perm2)*unitVec[1],unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL((*perm2)*unitVec[2],unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL((*perm2)*zeroVec,zeroVec);
+
+  CPPUNIT_ASSERT_EQUAL((*perm3)*unitVec[0],unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL((*perm3)*unitVec[1],unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL((*perm3)*unitVec[2],unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL((*perm3)*zeroVec,zeroVec);
+
+  CPPUNIT_ASSERT_EQUAL((*perm4)*unitVec[0],unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL((*perm4)*unitVec[1],unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL((*perm4)*unitVec[2],unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL((*perm4)*zeroVec,zeroVec);
+
+  CPPUNIT_ASSERT_EQUAL((*perm5)*unitVec[0],unitVec[2]);
+  CPPUNIT_ASSERT_EQUAL((*perm5)*unitVec[1],unitVec[0]);
+  CPPUNIT_ASSERT_EQUAL((*perm5)*unitVec[2],unitVec[1]);
+  CPPUNIT_ASSERT_EQUAL((*perm5)*zeroVec,zeroVec);
+
+  Vector t = Vector(1.,2.,3.);
+  CPPUNIT_ASSERT_EQUAL((*perm1)*t,Vector(1,3,2));
+  CPPUNIT_ASSERT_EQUAL((*perm2)*t,Vector(2,1,3));
+  CPPUNIT_ASSERT_EQUAL((*perm3)*t,Vector(3,1,2));
+  CPPUNIT_ASSERT_EQUAL((*perm4)*t,Vector(3,2,1));
+  CPPUNIT_ASSERT_EQUAL((*perm5)*t,Vector(2,3,1));
+}
+
+void RealSpaceMatrixTest::SerializationTest()
+{
+  // write element to stream
+  std::stringstream stream;
+  boost::archive::text_oarchive oa(stream);
+  oa << diagonal;
+
+  //std::cout << "Contents of archive is " << stream.str() << std::endl;
+
+  // create and open an archive for input
+  boost::archive::text_iarchive ia(stream);
+  // read class state from archive
+  RealSpaceMatrix *newm;
+
+  ia >> newm;
+
+  CPPUNIT_ASSERT (*diagonal == *newm);
+}
Index: LinearAlgebra/src/unittests/RealSpaceMatrixUnitTest.hpp
===================================================================
--- LinearAlgebra/src/unittests/RealSpaceMatrixUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ LinearAlgebra/src/unittests/RealSpaceMatrixUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,60 @@
+/*
+ * RealSpaceMatrixUnitTest.hpp
+ *
+ *  Created on: Jul 7, 2010
+ *      Author: crueger
+ */
+
+#ifndef REALSPACEMATRIXUNITTEST_HPP_
+#define REALSPACEMATRIXUNITTEST_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <cppunit/extensions/HelperMacros.h>
+
+class RealSpaceMatrix;
+
+class RealSpaceMatrixTest : public CppUnit::TestFixture
+{
+  CPPUNIT_TEST_SUITE( RealSpaceMatrixTest) ;
+  CPPUNIT_TEST ( AccessTest );
+  CPPUNIT_TEST ( VectorTest );
+  CPPUNIT_TEST ( OperationTest );
+  CPPUNIT_TEST ( TransposeTest );
+  CPPUNIT_TEST ( RotationTest );
+  CPPUNIT_TEST ( InvertTest );
+  CPPUNIT_TEST ( DeterminantTest );
+  CPPUNIT_TEST ( VecMultTest );
+  CPPUNIT_TEST ( SerializationTest );
+  CPPUNIT_TEST_SUITE_END();
+
+public:
+  void setUp();
+  void tearDown();
+
+  void AccessTest();
+  void VectorTest();
+  void OperationTest();
+  void TransposeTest();
+  void RotationTest();
+  void InvertTest();
+  void DeterminantTest();
+  void VecMultTest();
+  void SerializationTest();
+
+  RealSpaceMatrix *zero;
+  RealSpaceMatrix *one;
+  RealSpaceMatrix *full;
+  RealSpaceMatrix *diagonal;
+  RealSpaceMatrix *perm1;
+  RealSpaceMatrix *perm2;
+  RealSpaceMatrix *perm3;
+  RealSpaceMatrix *perm4;
+  RealSpaceMatrix *perm5;
+};
+
+#endif /* REALSPACEMATRIXUNITTEST_HPP_ */
Index: LinearAlgebra/src/unittests/VectorContentUnitTest.cpp
===================================================================
--- LinearAlgebra/src/unittests/VectorContentUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ LinearAlgebra/src/unittests/VectorContentUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -23,4 +23,8 @@
 #include <cppunit/extensions/TestFactoryRegistry.h>
 #include <cppunit/ui/text/TestRunner.h>
+
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
 
 #include "VectorContentUnitTest.hpp"
@@ -175,2 +179,49 @@
   CPPUNIT_ASSERT_EQUAL( true, unit.IsOne() );
 };
+
+/** Unit test for reading from and writing vector to stream
+ *
+ */
+void VectorContentTest::ReadWriteTest()
+{
+  // set up matrix
+  VectorContent v((size_t)3);
+  for (size_t i=0; i<3;++i)
+    v.at(i) = i+1.;
+
+  // write to stream
+  std::stringstream vectorstream;
+  v.write(vectorstream);
+
+  // parse in dimensions and check
+  size_t vectordimension = VectorContent::preparseVectorDimensions(vectorstream);
+  CPPUNIT_ASSERT_EQUAL( (size_t)3, vectordimension );
+  // parse in vector and check
+  VectorContent w(3, vectorstream);
+  CPPUNIT_ASSERT_EQUAL( v, w );
+}
+
+/** UnitTest for serialization.
+ */
+void VectorContentTest::SerializationTest()
+{
+  v->setZero();
+  (*v)[0] = 0.;
+  (*v)[1] = 1.;
+  (*v)[2] = 2.;
+  // write element to stream
+  std::stringstream stream;
+  boost::archive::text_oarchive oa(stream);
+  oa << v;
+
+  //std::cout << "Contents of archive is " << stream.str() << std::endl;
+
+  // create and open an archive for input
+  boost::archive::text_iarchive ia(stream);
+  // read class state from archive
+  VectorContent *newv;
+
+  ia >> newv;
+
+  CPPUNIT_ASSERT (*v == *newv);
+}
Index: LinearAlgebra/src/unittests/VectorContentUnitTest.hpp
===================================================================
--- LinearAlgebra/src/unittests/VectorContentUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ LinearAlgebra/src/unittests/VectorContentUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,4 +30,6 @@
     CPPUNIT_TEST (OperatorAlgebraTest );
     CPPUNIT_TEST (OperatorIsTest );
+    CPPUNIT_TEST (ReadWriteTest );
+    CPPUNIT_TEST (SerializationTest );
     CPPUNIT_TEST_SUITE_END();
 
@@ -42,4 +44,6 @@
     void OperatorIsTest();
     void OperatorAlgebraTest();
+    void ReadWriteTest();
+    void SerializationTest();
 
 private:
Index: Makefile.am
===================================================================
--- Makefile.am	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -4,18 +4,17 @@
 AUTOMAKE_OPTIONS = subdir-objects
 
-#include doc/am_doxygen_include.am
-
 EXTRA_DIST = \
 	bootstrap \
 	m4/ac_doxygen.m4 \
 	m4/acx_compilerflags.m4 \
+	m4/acx_pthread.m4 \
 	m4/ax_check_gl.m4 \
 	m4/ax_check_glu.m4 \
 	m4/ax_codepatterns.m4 \
+	m4/ax_lang_compiler_ms.m4 \
+	m4/ax_molecuilder.m4 \
+	m4/bnv_have_qt.m4 \
 	m4/boost.m4 \
-	m4/cppunit.m4 \
-	m4/gwqt4.m4
-
-#	doc/am_doxygen_include.am
+	m4/cppunit.m4
 
 .PHONY: doc
Index: configure.ac
===================================================================
--- configure.ac	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ configure.ac	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,5 +3,5 @@
 
 AC_PREREQ(2.59)
-AC_INIT(MoleCuilder, 1.1.2, [heber@ins.uni-bonn.de], [molecuilder], [http://trac.ins.uni-bonn.de/projects/molecuilder/])
+AC_INIT(MoleCuilder, 1.1.4, [heber@ins.uni-bonn.de], [molecuilder], [http://trac.ins.uni-bonn.de/projects/molecuilder/])
 AC_CONFIG_AUX_DIR([build-aux])
 AC_CONFIG_SRCDIR([src/builder.cpp])
@@ -34,9 +34,6 @@
 # refer to the libtool manual, section "Updating library version information":
 # http://www.gnu.org/software/libtool/manual/html_node/Updating-version-info.html
-AC_SUBST([MOLECUILDER_SO_VERSION], [4:0:0])
-AC_SUBST([MOLECUILDER_API_VERSION], [1.1.2])
-
-# for libLinearAlgebra
-AC_SUBST([LINEARALGEBRA_SO_VERSION], [1:0:0])
+AC_SUBST([MOLECUILDER_SO_VERSION], [5:0:0])
+AC_SUBST([MOLECUILDER_API_VERSION], [1.1.4])
 
 dnl this macro is used to get the arguments supplied
@@ -56,8 +53,10 @@
   AC_DEFINE(LOG_OBSERVER,1, ["Use observer log."])
   AC_DEFINE(HAVE_DEBUG,2, ["Use debug setting to compile code."])
+  AC_DEFINE(QT_DEBUG,, ["Enable Qt debug messages."])
   have_debug="full"
 else
   AC_DEFINE(NDEBUG,1, ["Don't compile in debugging code."])
   AC_DEFINE(HAVE_DEBUG,0, ["Use debug setting to compile code."])
+  AC_DEFINE(QT_NO_DEBUG,, ["Disable Qt debug messages."])
   have_debug="no"
 fi
@@ -110,19 +109,34 @@
 AC_CHECK_LIB(m, sqrt, , AC_MSG_ERROR([compatible libc math library not found]))
 
-# Boost libraries
+# Boost
 BOOST_REQUIRE([1.40])
+
+# Boost headers only
+BOOST_ANY
+BOOST_BIND
+BOOST_CONVERSION
 BOOST_EXCEPTION
+BOOST_FOREACH
+BOOST_FUNCTION
+BOOST_PREPROCESSOR
+BOOST_RANDOM
+BOOST_SMART_PTR
+BOOST_TOKENIZER
+
+# Boost headers with libraries
 BOOST_FILESYSTEM
 BOOST_PROGRAM_OPTIONS
-BOOST_RANDOM
+BOOST_SERIALIZATION
 BOOST_THREADS
 
 #QT4 libraries
-gw_CHECK_QT4
-AX_CHECK_GLU
+BNV_HAVE_QT
+#gw_CHECK_QT4
+#AX_CHECK_GLU
 #AC_MSG_NOTICE(["GLU_CFLAGS: $GLU_CFLAGS, GLU_CXXFLAGS: $GLU_CXXFLAGS, GLU_LDFLAGS: $GLU_LDFLAGS, GLU_LIBS: $GLU_LIBS"])
 
-# CodePatterns library (needs operator<<(.., range<>) ) 
-AM_PATH_CODEPATTERNS([1.0.13], $have_debug,,[AC_MSG_ERROR([Missing CodePatterns library, please specify PKG_CONFIG_PATH or use --with-codepatterns...])])
+
+# CodePatterns library (needs valarray in MemDebug ) 
+AM_PATH_CODEPATTERNS([1.1.6], $have_debug,,[AC_MSG_ERROR([Missing CodePatterns library, please specify PKG_CONFIG_PATH or use --with-codepatterns...])])
 
 # Checks for header files.
@@ -204,4 +218,5 @@
 
 # test suite
+
 AC_CONFIG_FILES([
 	tests/Makefile])
@@ -216,4 +231,6 @@
 	tests/Fragmentations/atlocal 
 	tests/Fragmentations/Makefile])
+AC_CONFIG_FILES([tests/Fragmentations/analyzer], [chmod +x tests/Fragmentations/analyzer])
+AC_CONFIG_FILES([tests/Fragmentations/joiner], [chmod +x tests/Fragmentations/joiner])
 AC_CONFIG_FILES([tests/Fragmentations/molecuilder], [chmod +x tests/Fragmentations/molecuilder])
 
@@ -233,5 +250,5 @@
 	doc/molecuilder.xml])
 AC_CONFIG_FILES([
-  MoleCuilder.pc:MoleCuilder.pc.in])
+	MoleCuilder.pc:MoleCuilder.pc.in])
 AC_CONFIG_FILES([
 	Makefile 
@@ -240,5 +257,5 @@
 ])
 AC_CONFIG_FILES([
-  src/unittests/Makefile
+	src/unittests/Makefile
 ])
 AC_OUTPUT
Index: m4/ax_codepatterns.m4
===================================================================
--- m4/ax_codepatterns.m4	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ m4/ax_codepatterns.m4	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -6,4 +6,5 @@
 [
 AC_REQUIRE([BOOST_THREADS])
+AC_REQUIRE([BOOST_REQUIRE])
 
 AC_ARG_WITH(codepatterns,[  --with-codepatterns=PFX   Prefix where CodePatterns is installed (optional)],
@@ -43,11 +44,7 @@
       AC_PATH_PROG(CodePatterns_CONFIG, codepatterns-config, no)
       if test "x$CodePatterns_CONFIG" = xno && test x$codepatterns_prefix != x ; then
-        AC_MSG_CHECKING([for alternative codepatterns-config location])
         if test -e $codepatterns_prefix/bin/codepatterns-config; then
           codepatterns_pkgconfig=no
           CodePatterns_CONFIG="$codepatterns_prefix/bin/codepatterns-config"
-          AC_MSG_RESULT([yes])
-        else
-          AC_MSG_RESULT([no])
         fi
       fi
Index: m4/bnv_have_qt.m4
===================================================================
--- m4/bnv_have_qt.m4	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ m4/bnv_have_qt.m4	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,565 @@
+dnl @synopsis BNV_HAVE_QT [--with-Qt-dir=DIR] [--with-Qt-lib-dir=DIR] [--with-Qt-lib=LIB]
+dnl @synopsis BNV_HAVE_QT [--with-Qt-include-dir=DIR] [--with-Qt-bin-dir=DIR] [--with-Qt-lib-dir=DIR] [--with-Qt-lib=LIB]
+dnl
+dnl @summary Search for Trolltech's Qt GUI framework.
+dnl
+dnl Searches common directories for Qt include files, libraries and Qt
+dnl binary utilities. The macro supports several different versions of
+dnl the Qt framework being installed on the same machine. Without
+dnl options, the macro is designed to look for the latest library,
+dnl i.e., the highest definition of QT_VERSION in qglobal.h. By use of
+dnl one or more options a different library may be selected. There are
+dnl two different sets of options. Both sets contain the option
+dnl --with-Qt-lib=LIB which can be used to force the use of a
+dnl particular version of the library file when more than one are
+dnl available. LIB must be in the form as it would appear behind the
+dnl "-l" option to the compiler. Examples for LIB would be "qt-mt" for
+dnl the multi-threaded version and "qt" for the regular version. In
+dnl addition to this, the first set consists of an option
+dnl --with-Qt-dir=DIR which can be used when the installation conforms
+dnl to Trolltech's standard installation, which means that header files
+dnl are in DIR/include, binary utilities are in DIR/bin and the library
+dnl is in DIR/lib. The second set of options can be used to indicate
+dnl individual locations for the header files, the binary utilities and
+dnl the library file, in addition to the specific version of the
+dnl library file.
+dnl
+dnl The following shell variable is set to either "yes" or "no":
+dnl
+dnl   have_qt
+dnl
+dnl Additionally, the following variables are exported:
+dnl
+dnl   QT_CXXFLAGS
+dnl   QT_LIBS
+dnl   QT_MOC
+dnl   QT_RCC
+dnl   QT_UIC
+dnl   QT_DIR
+dnl
+dnl which respectively contain an "-I" flag pointing to the Qt include
+dnl directory (and "-DQT_THREAD_SUPPORT" when LIB is "qt-mt"), link
+dnl flags necessary to link with Qt and X, the name of the meta object
+dnl compiler and the user interface compiler both with full path, and
+dnl finaly the variable QTDIR as Trolltech likes to see it defined (if
+dnl possible).
+dnl
+dnl Example lines for Makefile.in:
+dnl
+dnl   CXXFLAGS = @QT_CXXFLAGS@
+dnl   MOC      = @QT_MOC@
+dnl
+dnl After the variables have been set, a trial compile and link is
+dnl performed to check the correct functioning of the meta object
+dnl compiler. This test may fail when the different detected elements
+dnl stem from different releases of the Qt framework. In that case, an
+dnl error message is emitted and configure stops.
+dnl
+dnl No common variables such as $LIBS or $CFLAGS are polluted.
+dnl
+dnl Options:
+dnl
+dnl --with-Qt-dir=DIR: DIR is equal to $QTDIR if you have followed the
+dnl installation instructions of Trolltech. Header files are in
+dnl DIR/include, binary utilities are in DIR/bin and the library is in
+dnl DIR/lib.
+dnl
+dnl --with-Qt-include-dir=DIR: Qt header files are in DIR.
+dnl
+dnl --with-Qt-bin-dir=DIR: Qt utilities such as moc and uic are in DIR.
+dnl
+dnl --with-Qt-lib-dir=DIR: The Qt library is in DIR.
+dnl
+dnl --with-Qt-lib=LIB: Use -lLIB to link with the Qt library.
+dnl
+dnl If some option "=no" or, equivalently, a --without-Qt-* version is
+dnl given in stead of a --with-Qt-*, "have_qt" is set to "no" and the
+dnl other variables are set to the empty string.
+dnl
+dnl @category InstalledPackages
+dnl @author Bastiaan Veelo <Bastiaan@Veelo.net>
+dnl @version 2006-03-12
+dnl @license AllPermissive
+dnl
+dnl Note by Frederik Heber <heber@ins.uni-bonn.de>
+dnl  added fix from RTXI manual:
+dnl   if configure throws with "syntax error in line blabla" when checking Qt,
+dnl   then it is because of empty if-then-else construct, add line with single
+dnl   colon ":" in it to (leave bnv_qt_lib_dir defined).
+dnl
+dnl Second Note by Frederik Heber <heber@ins.uni-bonn.de>
+dnl  some changes by me, to get it working with Qt4 and Qwt
+dnl   - bnv_qt_include_dir is now list of dirs, extended to -I<> syntax
+dnl   - all subdirs of qt-include directory
+dnl   - look for lib[[Qq]]t not only libqt
+dnl
+dnl Third Note  by Frederik Heber <heber@ins.uni-bonn.de>
+dnl  added QT_RCC flag
+dnl
+dnl Fourth Note by Frederik Heber <heber@ins.uni-bonn.de>
+dnl  some changes to get it working with Ubuntu 10.04
+dnl   - bn_qt_lib_dir is now issued when specified --with-qt-dir
+dnl   - removed libXt and libXi which are just shared libs linked in
+dnl     the other libs
+
+dnl Copyright (C) 2001, 2002, 2003, 2005, 2006 Bastiaan Veelo
+
+dnl THANKS! This code includes bug fixes and contributions made by:
+dnl Tim McClarren,
+dnl Dennis R. Weilert,
+dnl Qingning Huo,
+dnl Brian Mingus,
+dnl Jens Hannemann,
+dnl Pavel Roskin,
+dnl Scott J. Bertin.
+
+dnl ChangeLog
+dnl 2006-03-12  * Hide output of ls and fix an m4 quoting problem (due to Scott J. Bertin).
+dnl 2006-02-13  * Check compiler return value instead of parsing the error stream,
+dnl               which detected warnings as false negatives (due to Jens Hannemann).
+dnl 2006-02-02  * Spelling of "Success".
+dnl             * Fixed unsave test for $bnv_qt_lib without quotes.
+dnl             * Put dnl in front of all comments.
+dnl             * Changed -l$bnv_qt_lib_dir into -L$bnv_qt_lib_dir (all due to Pavel Roskin).
+dnl 2006-01-19  * Support for 64bit architectures.
+dnl             * Updated documentation.
+dnl 2006-01-18: * Fix "cat: bnv_qt_test.c: No such file or directory" (due to Jens Hannemann).
+dnl             * Hide output of failing ls.
+dnl 2006-01-11: * Check in /Developer on Mac OS X; Check in $QTDIR (due to Brian Mingus).
+
+dnl Calls BNV_PATH_QT_DIRECT (contained in this file) as a subroutine.
+AC_DEFUN([BNV_HAVE_QT],
+[
+  AC_REQUIRE([AC_PROG_CXX])
+  AC_REQUIRE([AC_PATH_X])
+  AC_REQUIRE([AC_PATH_XTRA])
+
+  AC_MSG_CHECKING(for Qt)
+
+  AC_ARG_WITH([Qt-dir],
+    [  --with-Qt-dir=DIR       DIR is equal to $QTDIR if you have followed the
+                          installation instructions of Trolltech. Header
+                          files are in DIR/include, binary utilities are
+                          in DIR/bin. The library is in DIR/lib, unless
+			  --with-Qt-lib-dir is also set.])
+  AC_ARG_WITH([Qt-include-dir],
+    [  --with-Qt-include-dir=DIR
+                          Qt header files are in DIR])
+  AC_ARG_WITH([Qt-bin-dir],
+    [  --with-Qt-bin-dir=DIR   Qt utilities such as moc and uic are in DIR])
+  AC_ARG_WITH([Qt-lib-dir],
+    [  --with-Qt-lib-dir=DIR   The Qt library is in DIR])
+  AC_ARG_WITH([Qt-lib],
+    [  --with-Qt-lib=LIB       Use -lLIB to link with the Qt library])
+  if test x"$with_Qt_dir" = x"no" ||
+     test x"$with_Qt_include-dir" = x"no" ||
+     test x"$with_Qt_bin_dir" = x"no" ||
+     test x"$with_Qt_lib_dir" = x"no" ||
+     test x"$with_Qt_lib" = x"no"; then
+    # user disabled Qt. Leave cache alone.
+    have_qt="User disabled Qt."
+  else
+    # "yes" is a bogus option
+    if test x"$with_Qt_dir" = xyes; then
+      with_Qt_dir=
+    fi
+    if test x"$with_Qt_include_dir" = xyes; then
+      with_Qt_include_dir=
+    fi
+    if test x"$with_Qt_bin_dir" = xyes; then
+      with_Qt_bin_dir=
+    fi
+    if test x"$with_Qt_lib_dir" = xyes; then
+      with_Qt_lib_dir=
+    fi
+    if test x"$with_Qt_lib" = xyes; then
+      with_Qt_lib=
+    fi
+    # No Qt unless we discover otherwise
+    have_qt=no
+    # Check whether we are requested to link with a specific version
+    if test x"$with_Qt_lib" != x; then
+      bnv_qt_lib="$with_Qt_lib"
+    fi
+    # Check whether we were supplied with an answer already
+    if test x"$with_Qt_dir" != x; then
+      have_qt=yes
+      bnv_qt_dir="$with_Qt_dir"
+      if test x`echo $with_Qt_dir | grep qt3` != x; then
+        # qt3
+        bnv_qt_include_dir="$with_Qt_dir/include"
+      else
+        # Qt4
+        bnv_qt_include_dir="$with_Qt_dir/include"
+	# FH: due to laziness of certain programmers and to simulate qmake
+        # bhavior, we have to add all subdirectories, too
+	for dir in `ls $with_Qt_dir/include`
+        do
+          bnv_qt_include_dir="${bnv_qt_include_dir} $with_Qt_dir/include/$dir"
+        done
+      fi
+      bnv_qt_bin_dir="$with_Qt_dir/bin"
+      if test x"$with_Qt_lib_dir" != x; then
+        bnv_qt_lib_dir="$with_Qt_lib_dir"
+      else
+        bnv_qt_lib_dir="$with_Qt_dir/lib"
+      fi
+      # Only search for the lib if the user did not define one already
+      if test x"$bnv_qt_lib" = x; then
+        bnv_qt_lib="`ls $bnv_qt_lib_dir/lib[[Qq]]t* | sed -n 1p |
+                     sed s@$bnv_qt_lib_dir/lib@@ | [sed s@[.].*@@]`"
+      fi
+      bnv_qt_LIBS="-L$bnv_qt_lib_dir -l$bnv_qt_lib $X_PRE_LIBS $X_LIBS -lX11 -lXext $X_EXTRA_LIBS"
+    else
+      # Use cached value or do search, starting with suggestions from
+      # the command line
+      AC_CACHE_VAL(bnv_cv_have_qt,
+      [
+        # We are not given a solution and there is no cached value.
+        bnv_qt_dir=NO
+        bnv_qt_include_dir=NO
+        bnv_qt_lib_dir=NO
+        if test x"$bnv_qt_lib" = x; then
+          bnv_qt_lib=NO
+        fi
+        BNV_PATH_QT_DIRECT
+        if test "$bnv_qt_dir" = NO ||
+           test "$bnv_qt_include_dir" = NO ||
+           test "$bnv_qt_lib_dir" = NO ||
+           test "$bnv_qt_lib" = NO; then
+          # Problem with finding complete Qt.  Cache the known absence of Qt.
+          bnv_cv_have_qt="have_qt=no"
+        else
+          # Record where we found Qt for the cache.
+          bnv_cv_have_qt="have_qt=yes                  \
+                       bnv_qt_dir=$bnv_qt_dir          \
+               bnv_qt_include_dir=$bnv_qt_include_dir  \
+                   bnv_qt_bin_dir=$bnv_qt_bin_dir      \
+                      bnv_qt_LIBS=\"$bnv_qt_LIBS\""
+        fi
+      ])dnl
+      eval "$bnv_cv_have_qt"
+    fi # all $bnv_qt_* are set
+  fi   # $have_qt reflects the system status
+  if test x"$have_qt" = xyes; then
+    # FH: expect a list of dirs and add all
+    for dir in $bnv_qt_include_dir
+    do
+    	QT_CXXFLAGS="${QT_CXXFLAGS} -I${dir}"
+    done
+    if test x"$bnv_qt_lib" = xqt-mt; then
+        QT_CXXFLAGS="$QT_CXXFLAGS -DQT_THREAD_SUPPORT"
+    fi
+    QT_DIR="$bnv_qt_dir"
+    QT_LIBS="$bnv_qt_LIBS"
+    # If bnv_qt_dir is defined, utilities are expected to be in the
+    # bin subdirectory
+    if test x"$bnv_qt_dir" != x; then
+        if test -x "$bnv_qt_dir/bin/uic"; then
+          QT_UIC="$bnv_qt_dir/bin/uic"
+        else
+          # Old versions of Qt don't have uic
+          QT_UIC=
+        fi
+      QT_MOC="$bnv_qt_dir/bin/moc"
+      QT_RCC="$bnv_qt_dir/bin/rcc"
+    else
+      # Or maybe we are told where to look for the utilities
+      if test x"$bnv_qt_bin_dir" != x; then
+        if test -x "$bnv_qt_bin_dir/uic"; then
+          QT_UIC="$bnv_qt_bin_dir/uic"
+        else
+          # Old versions of Qt don't have uic
+          QT_UIC=
+        fi
+        QT_MOC="$bnv_qt_bin_dir/moc"
+        QT_RCC="$bnv_qt_bin_dir/rcc"
+      else
+      # Last possibility is that they are in $PATH
+        QT_UIC="`which uic`"
+        QT_MOC="`which moc`"
+        QT_RCC="`which rcc`"
+      fi
+    fi
+    # All variables are defined, report the result
+    AC_MSG_RESULT([$have_qt:
+    QT_CXXFLAGS=$QT_CXXFLAGS
+    QT_DIR=$QT_DIR
+    QT_LIBS=$QT_LIBS
+    QT_UIC=$QT_UIC
+    QT_MOC=$QT_MOC
+    QT_RCC=$QT_RCC])
+  else
+    # Qt was not found
+    QT_CXXFLAGS=
+    QT_DIR=
+    QT_LIBS=
+    QT_UIC=
+    QT_MOC=
+    QT_RCC=
+    AC_MSG_RESULT($have_qt)
+  fi
+  AC_SUBST(QT_CXXFLAGS)
+  AC_SUBST(QT_DIR)
+  AC_SUBST(QT_LIBS)
+  AC_SUBST(QT_UIC)
+  AC_SUBST(QT_MOC)
+  AC_SUBST(QT_RCC)
+
+  #### Being paranoid:
+  if test x"$have_qt" = xyes; then
+    AC_MSG_CHECKING(correct functioning of Qt installation)
+    AC_CACHE_VAL(bnv_cv_qt_test_result,
+    [
+      cat > bnv_qt_test.h << EOF
+#include <qobject.h>
+class Test : public QObject
+{
+Q_OBJECT
+public:
+  Test() {}
+  ~Test() {}
+public slots:
+  void receive() {}
+signals:
+  void send();
+};
+EOF
+
+      cat > bnv_qt_main.$ac_ext << EOF
+#include "bnv_qt_test.h"
+#include <qapplication.h>
+int main( int argc, char **argv )
+{
+  QApplication app( argc, argv );
+  Test t;
+  QObject::connect( &t, SIGNAL(send()), &t, SLOT(receive()) );
+}
+EOF
+
+      bnv_cv_qt_test_result="failure"
+      bnv_try_1="$QT_MOC bnv_qt_test.h -o moc_bnv_qt_test.$ac_ext >/dev/null 2>/dev/null"
+      AC_TRY_EVAL(bnv_try_1)
+      if test x"$ac_status" != x0; then
+        echo "$bnv_err_1" >&AC_FD_CC
+        echo "configure: could not run $QT_MOC on:" >&AC_FD_CC
+        cat bnv_qt_test.h >&AC_FD_CC
+      else
+        bnv_try_2="$CXX $QT_CXXFLAGS -c $CXXFLAGS -o moc_bnv_qt_test.o moc_bnv_qt_test.$ac_ext >/dev/null 2>/dev/null"
+        AC_TRY_EVAL(bnv_try_2)
+        if test x"$ac_status" != x0; then
+          echo "$bnv_err_2" >&AC_FD_CC
+          echo "configure: could not compile:" >&AC_FD_CC
+          cat moc_bnv_qt_test.$ac_ext >&AC_FD_CC
+        else
+          bnv_try_3="$CXX $QT_CXXFLAGS -c $CXXFLAGS -o bnv_qt_main.o bnv_qt_main.$ac_ext >/dev/null 2>/dev/null"
+          AC_TRY_EVAL(bnv_try_3)
+          if test x"$ac_status" != x0; then
+            echo "$bnv_err_3" >&AC_FD_CC
+            echo "configure: could not compile:" >&AC_FD_CC
+            cat bnv_qt_main.$ac_ext >&AC_FD_CC
+          else
+            bnv_try_4="$CXX $QT_LIBS $LIBS -o bnv_qt_main bnv_qt_main.o moc_bnv_qt_test.o >/dev/null 2>/dev/null"
+            AC_TRY_EVAL(bnv_try_4)
+            if test x"$ac_status" != x0; then
+              echo "$bnv_err_4" >&AC_FD_CC
+            else
+              bnv_cv_qt_test_result="success"
+            fi
+          fi
+        fi
+      fi
+    ])dnl AC_CACHE_VAL bnv_cv_qt_test_result
+    AC_MSG_RESULT([$bnv_cv_qt_test_result]);
+    if test x"$bnv_cv_qt_test_result" = "xfailure"; then
+      AC_MSG_ERROR([Failed to find matching components of a complete
+                  Qt installation. Try using more options,
+                  see ./configure --help.])
+    fi
+
+    rm -f bnv_qt_test.h moc_bnv_qt_test.$ac_ext moc_bnv_qt_test.o \
+          bnv_qt_main.$ac_ext bnv_qt_main.o bnv_qt_main
+  fi
+])
+
+dnl Internal subroutine of BNV_HAVE_QT
+dnl Set bnv_qt_dir bnv_qt_include_dir bnv_qt_bin_dir bnv_qt_lib_dir bnv_qt_lib
+AC_DEFUN([BNV_PATH_QT_DIRECT],
+[
+  ## Binary utilities ##
+  if test x"$with_Qt_bin_dir" != x; then
+    bnv_qt_bin_dir=$with_Qt_bin_dir
+  fi
+  ## Look for header files ##
+  if test x"$with_Qt_include_dir" != x; then
+    bnv_qt_include_dir="$with_Qt_include_dir"
+  else
+    # The following header file is expected to define QT_VERSION.
+    qt_direct_test_header=qglobal.h
+    # Look for the header file in a standard set of common directories.
+    # FH: added some more system directories, also fuer qt4
+    bnv_include_path_list="
+      /usr/include
+      `ls -dr ${QTDIR}/include 2>/dev/null`
+      `ls -dr /usr/share/qt*/include/ 2>/dev/null`
+      `ls -dr /usr/share/qt*/include/Qt/ 2>/dev/null`
+      `ls -dr /usr/include/qt* 2>/dev/null`
+      `ls -dr /usr/lib/qt*/include 2>/dev/null`
+      `ls -dr /usr/local/qt*/include 2>/dev/null`
+      `ls -dr /opt/qt*/include 2>/dev/null`
+      `ls -dr /Developer/qt*/include 2>/dev/null`
+    "
+    for bnv_dir in $bnv_include_path_list; do
+      if test -r "$bnv_dir/$qt_direct_test_header"; then
+        bnv_dirs="$bnv_dirs $bnv_dir"
+      fi
+    done
+    # Now look for the newest in this list
+    bnv_prev_ver=0
+    for bnv_dir in $bnv_dirs; do
+      bnv_this_ver=`egrep -w '#define QT_VERSION' $bnv_dir/$qt_direct_test_header | sed s/'#define QT_VERSION'//`
+      if expr $bnv_this_ver '>' $bnv_prev_ver > /dev/null; then
+        bnv_qt_include_dir=$bnv_dir
+        bnv_prev_ver=$bnv_this_ver
+      fi
+    done
+  fi dnl Found header files.
+
+  # Are these headers located in a traditional Trolltech installation?
+  # That would be $bnv_qt_include_dir stripped from its last element:
+  bnv_possible_qt_dir=`dirname $bnv_qt_include_dir`
+  if (test -x $bnv_possible_qt_dir/bin/moc) &&
+     ((ls $bnv_possible_qt_dir/lib/lib[[Qq]]t* > /dev/null 2>/dev/null) ||
+      (ls $bnv_possible_qt_dir/lib64/lib[[Qq]]t* > /dev/null 2>/dev/null)); then
+    # Then the rest is a piece of cake
+    bnv_qt_dir=$bnv_possible_qt_dir
+    bnv_qt_bin_dir="$bnv_qt_dir/bin"
+    if test x"$with_Qt_lib_dir" != x; then
+      bnv_qt_lib_dir="$with_Qt_lib_dir"
+    else
+      if (test -d $bnv_qt_dir/lib64); then
+	bnv_qt_lib_dir="$bnv_qt_dir/lib64"
+      else
+	bnv_qt_lib_dir="$bnv_qt_dir/lib"
+      fi
+    fi
+    # Only look for lib if the user did not supply it already
+    if test x"$bnv_qt_lib" = xNO; then
+      bnv_qt_lib="`ls $bnv_qt_lib_dir/lib[[Qq]]t* | sed -n 1p |
+                   sed s@$bnv_qt_lib_dir/lib@@ | [sed s@[.].*@@]`"
+    fi
+    bnv_qt_LIBS="-L$bnv_qt_lib_dir -l$bnv_qt_lib $X_PRE_LIBS $X_LIBS -lX11 -lXext $X_EXTRA_LIBS"
+  else
+    # There is no valid definition for $QTDIR as Trolltech likes to see it
+    bnv_qt_dir=
+    ## Look for Qt library ##
+    if test x"$with_Qt_lib_dir" != x; then
+      bnv_qt_lib_dir="$with_Qt_lib_dir"
+      # Only look for lib if the user did not supply it already
+      if test x"$bnv_qt_lib" = xNO; then
+        bnv_qt_lib="`ls $bnv_qt_lib_dir/lib[[Qq]]t* | sed -n 1p |
+                     sed s@$bnv_qt_lib_dir/lib@@ | [sed s@[.].*@@]`"
+      fi
+      bnv_qt_LIBS="-L$bnv_qt_lib_dir -l$bnv_qt_lib $X_PRE_LIBS $X_LIBS -lX11 -lXext $X_EXTRA_LIBS"
+    else
+      # Normally, when there is no traditional Trolltech installation,
+      # the library is installed in a place where the linker finds it
+      # automatically.
+      # If the user did not define the library name, try with qt
+      if test x"$bnv_qt_lib" = xNO; then
+        bnv_qt_lib=qt
+      fi
+      qt_direct_test_header=qapplication.h
+      qt_direct_test_main="
+        int argc;
+        char ** argv;
+        QApplication app(argc,argv);
+      "
+      # See if we find the library without any special options.
+      # Don't add top $LIBS permanently yet
+      bnv_save_LIBS="$LIBS"
+      LIBS="-l$bnv_qt_lib $X_PRE_LIBS $X_LIBS -lX11 -lXext $X_EXTRA_LIBS"
+      bnv_qt_LIBS="$LIBS"
+      bnv_save_CXXFLAGS="$CXXFLAGS"
+      CXXFLAGS="-I$bnv_qt_include_dir"
+      AC_TRY_LINK([#include <$qt_direct_test_header>],
+        $qt_direct_test_main,
+      [
+        # Success.
+        # We can link with no special library directory.
+        bnv_qt_lib_dir=
+      ], [
+        # That did not work. Try the multi-threaded version
+        echo "Non-critical error, please neglect the above." >&AC_FD_CC
+        bnv_qt_lib=qt-mt
+        LIBS="-l$bnv_qt_lib $X_PRE_LIBS $X_LIBS -lX11 -lXext $X_EXTRA_LIBS"
+        AC_TRY_LINK([#include <$qt_direct_test_header>],
+          $qt_direct_test_main,
+        [
+          # Success.
+          # We can link with no special library directory.
+          bnv_qt_lib_dir=
+        ], [
+          # That did not work. Try the OpenGL version
+          echo "Non-critical error, please neglect the above." >&AC_FD_CC
+          bnv_qt_lib=qt-gl
+          LIBS="-l$bnv_qt_lib $X_PRE_LIBS $X_LIBS -lX11 -lXext $X_EXTRA_LIBS"
+          AC_TRY_LINK([#include <$qt_direct_test_header>],
+            $qt_direct_test_main,
+          [
+            # Success.
+            # We can link with no special library directory.
+            bnv_qt_lib_dir=
+          ], [
+            # That did not work. Maybe a library version I don't know about?
+            echo "Non-critical error, please neglect the above." >&AC_FD_CC
+            # Look for some Qt lib in a standard set of common directories.
+            bnv_dir_list="
+              `echo $bnv_qt_includes | sed ss/includess`
+              /lib
+	      /usr/lib64
+              /usr/lib
+	      /usr/local/lib64
+              /usr/local/lib
+	      /opt/lib64
+              /opt/lib
+              `ls -dr /usr/lib64/qt* 2>/dev/null`
+              `ls -dr /usr/lib64/qt*/lib64 2>/dev/null`
+              `ls -dr /usr/lib/qt* 2>/dev/null`
+              `ls -dr /usr/local/qt* 2>/dev/null`
+              `ls -dr /opt/qt* 2>/dev/null`
+            "
+            for bnv_dir in $bnv_dir_list; do
+              if ls $bnv_dir/lib[[Qq]]t* >/dev/null 2>/dev/null; then
+                # Gamble that it's the first one...
+                bnv_qt_lib="`ls $bnv_dir/lib[[Qq]]t* | sed -n 1p |
+                            sed s@$bnv_dir/lib@@ | sed s/[[.]].*//`"
+                bnv_qt_lib_dir="$bnv_dir"
+                break
+              fi
+            done
+            # Try with that one
+            LIBS="-l$bnv_qt_lib $X_PRE_LIBS $X_LIBS -lX11 -lXext $X_EXTRA_LIBS"
+            AC_TRY_LINK([#include <$qt_direct_test_header>],
+              $qt_direct_test_main,
+            [
+              # Success.
+              # We can link with no special library directory.
+              bnv_qt_lib_dir=
+            ], [
+		:
+              # Leave bnv_qt_lib_dir defined
+            ])
+          ])
+        ])
+      ])
+      if test x"$bnv_qt_lib_dir" != x; then
+        bnv_qt_LIBS="-L$bnv_qt_lib_dir $LIBS"
+      else
+        bnv_qt_LIBS="$LIBS"
+      fi
+      LIBS="$bnv_save_LIBS"
+      CXXFLAGS="$bnv_save_CXXFLAGS"
+    fi dnl $with_Qt_lib_dir was not given
+  fi dnl Done setting up for non-traditional Trolltech installation
+])
Index: m4/boost.m4
===================================================================
--- m4/boost.m4	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ m4/boost.m4	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -23,5 +23,5 @@
 
 m4_define([_BOOST_SERIAL], [m4_translit([
-# serial 15
+# serial 16
 ], [#
 ], [])])
@@ -459,4 +459,12 @@
 ])
 
+
+# BOOST_ANY()
+# ------------
+# Look for Boost.Any
+BOOST_DEFUN([Any],
+[BOOST_FIND_HEADER([boost/any.hpp])])
+
+
 # BOOST_ARRAY()
 # -------------
@@ -502,5 +510,5 @@
 
 # BOOST_EXCEPTION()
-# ---------------
+# ------------
 # Look for Boost.Exception
 BOOST_DEFUN([Exception],
@@ -589,4 +597,11 @@
 
 
+# BOOST_ITERATOR()
+# ------------
+# Look for Boost.Iterator
+BOOST_DEFUN([Iterator],
+[BOOST_FIND_HEADER([boost/iterator/iterator_adaptor.hpp])])
+
+
 # BOOST_LAMBDA()
 # --------------
@@ -594,4 +609,27 @@
 BOOST_DEFUN([Lambda],
 [BOOST_FIND_HEADER([boost/lambda/lambda.hpp])])
+
+
+# BOOST_LOG([PREFERRED-RT-OPT])
+# -----------------------------
+# Look for Boost.Log For the documentation of PREFERRED-RT-OPT, see the
+# documentation of BOOST_FIND_LIB above.
+BOOST_DEFUN([Log],
+[BOOST_FIND_LIB([log], [$1],
+    [boost/log/core/core.hpp],
+    [boost::log::attribute a; a.get_value();])
+])# BOOST_LOG
+
+
+# BOOST_LOG_SETUP([PREFERRED-RT-OPT])
+# -----------------------------------
+# Look for Boost.Log For the documentation of PREFERRED-RT-OPT, see the
+# documentation of BOOST_FIND_LIB above.
+BOOST_DEFUN([Log_Setup],
+[AC_REQUIRE([BOOST_LOG])dnl
+BOOST_FIND_LIB([log_setup], [$1],
+    [boost/log/utility/init/from_settings.hpp],
+    [boost::log::basic_settings<char> bs; bs.empty();])
+])# BOOST_LOG_SETUP
 
 
@@ -635,4 +673,25 @@
 BOOST_DEFUN([Preprocessor],
 [BOOST_FIND_HEADER([boost/preprocessor/repeat.hpp])])
+
+
+# BOOST_RANDOM()
+# --------------------
+# Look for Boost.Random
+BOOST_DEFUN([Random],
+[BOOST_FIND_HEADER([boost/random/random_number_generator.hpp])])
+
+
+# BOOST_UNORDERED()
+# -----------------
+# Look for Boost.Unordered
+BOOST_DEFUN([Unordered],
+[BOOST_FIND_HEADER([boost/unordered_map.hpp])])
+
+
+# BOOST_UUID()
+# ------------
+# Look for Boost.Uuid
+BOOST_DEFUN([Uuid],
+[BOOST_FIND_HEADER([boost/uuid/uuid.hpp])])
 
 
@@ -678,11 +737,4 @@
 
 
-# BOOST_RANDOM()
-# ---------------
-# Look for Boost.Random
-BOOST_DEFUN([Random],
-[BOOST_FIND_HEADER([boost/random/uniform_int.hpp])])
-
-
 # BOOST_REF()
 # -----------
@@ -712,5 +764,5 @@
                 [std::ostream* o = 0; // Cheap way to get an ostream...
                 boost::archive::text_oarchive t(*o);])
-])# BOOST_SIGNALS
+])# BOOST_SERIALIZATION
 
 
Index: gwqt4.m4
===================================================================
--- m4/gwqt4.m4	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,193 +1,0 @@
-# Check for Qt compiler flags, linker flags, and binary packages
-AC_DEFUN([gw_CHECK_QT4],
-[
-AC_REQUIRE([AC_PROG_CXX])
-AC_REQUIRE([AC_PATH_X])
-
-AC_MSG_CHECKING([QTDIR])
-AC_ARG_WITH([qtdir], [  --with-qtdir=DIR        Qt installation directory [default=$QTDIR]], QTDIR=$withval)
-# Check that QTDIR is defined or that --with-qtdir given
-if test x"$QTDIR" = x ; then
-	# some usual Qt-locations
-	QT_SEARCH="/usr /usr/lib/qt /usr/X11R6 /usr/local/Trolltech/Qt-4.0.0 /usr/local/Trolltech/Qt-4.0.1 /usr/local/Trolltech/Qt-4.1.0 /usr/local/Trolltech/Qt-4.2.0 /usr/local/Trolltech/Qt-4.2.1 /usr/local/Trolltech/Qt-4.2.2"
-else
-	QT_SEARCH=$QTDIR
-	QTDIR=""
-fi
-for i in $QT_SEARCH ; do
-	QT_INCLUDE_SEARCH="include/qt4 include"
-	for j in $QT_INCLUDE_SEARCH ; do
-	        if test -f $i/$j/Qt/qglobal.h -a x$QTDIR = x ; then
-			QTDIR=$i
-			QT_INCLUDES=$i/$j
-		fi
-	done
-done
-if test x"$QTDIR" = x ; then
-	AC_MSG_ERROR([*** QTDIR must be defined, or --with-qtdir option given])
-fi
-AC_MSG_RESULT([$QTDIR])
-
-# Change backslashes in QTDIR to forward slashes to prevent escaping
-# problems later on in the build process, mainly for Cygwin build
-# environment using MSVC as the compiler
-QTDIR=`echo $QTDIR | sed 's/\\\\/\\//g'`
-
-AC_MSG_CHECKING([Qt includes])
-# Check where includes are located
-if test x"$QT_INCLUDES" = x ; then
-	AC_MSG_ERROR([*** could not find Qt-includes! Make sure you have the Qt-devel-files installed!])
-fi
-AC_MSG_RESULT([$QT_INCLUDES])
-
-
-if test -z "$QTHOSTDIR" ; then
-	case "${prefix}" in
-		/opt/mingw*)
-			QTHOSTDIR=/usr
-			;;
-		*)
-			if test -n "$QTDIR" ; then
-				QTHOSTDIR="$QTDIR"
-			else
-				QTHOSTDIR=/usr
-			fi
-			;;
-	esac
-fi
-
-
-# Check that moc is in path
-AC_CHECK_PROG(MOC, moc-qt4, $QTHOSTDIR/bin/moc-qt4,,$QTHOSTDIR/bin/)
-if test x$MOC = x ; then
-	AC_CHECK_PROG(MOC, moc, $QTHOSTDIR/bin/moc,,$QTHOSTDIR/bin/)
-	if test x$MOC = x ; then
-        	AC_MSG_ERROR([*** not found! Make sure you have Qt-devel-tools installed!])
-	fi
-fi
-
-# Check that uic is in path
-AC_CHECK_PROG(UIC, uic-qt4, $QTHOSTDIR/bin/uic-qt4,,$QTHOSTDIR/bin/)
-if test x$UIC = x ; then
-	AC_CHECK_PROG(UIC, uic, $QTHOSTDIR/bin/uic,,$QTHOSTDIR/bin/)
-	if test x$UIC = x ; then
-        	AC_MSG_ERROR([*** not found! Make sure you have Qt-devel-tools installed!])
-	fi
-fi
-
-# lupdate is the Qt translation-update utility.
-AC_CHECK_PROG(LUPDATE, lupdate-qt4, $QTHOSTDIR/bin/lupdate-qt4,,$QTHOSTDIR/bin/)
-if test x$LUPDATE = x ; then
-	AC_CHECK_PROG(LUPDATE, lupdate, $QTHOSTDIR/bin/lupdate,,$QTHOSTDIR/bin/)
-	if test x$MOC = x ; then
-	        AC_MSG_WARN([*** not found! It's not needed just for compiling but should be part of a proper Qt-devel-tools-installation!])
-	fi
-fi
-
-# lrelease is the Qt translation-release utility.
-AC_CHECK_PROG(LRELEASE, lrelease-qt4, $QTHOSTDIR/bin/lrelease-qt4,,$QTHOSTDIR/bin/)
-if test x$LRELEASE = x ; then
-	AC_CHECK_PROG(LRELEASE, lrelease, $QTHOSTDIR/bin/lrelease,,$QTHOSTDIR/bin/)
-	if test x$MOC = x ; then
-	        AC_MSG_WARN([*** not found! It's not needed just for compiling but should be part of a proper Qt-devel-tools-installation!])
-	fi
-fi
-
-# Calculate Qt include path
-QT_CXXFLAGS="-I$QT_INCLUDES -I$QT_INCLUDES/Qt"
-
-# On unix, figure out if we're doing a static or dynamic link
-case "${host}" in
-      *mingw32)
-        QT_IS_STATIC=`ls $QTDIR/lib/*.a 2> /dev/null`
-       	if test "x$QT_IS_STATIC" = x; then
-            QT_IS_STATIC="no"
-       	else
-            QT_IS_STATIC="yes"
-        fi
-        if test x$QT_IS_STATIC = xno ; then
-            QT_IS_DYNAMIC=`ls $QTDIR/lib/*.so 2> /dev/null` 
-            if test "x$QT_IS_DYNAMIC" = x;  then
-                AC_MSG_ERROR([*** Couldn't find any Qt libraries])
-            fi
-        fi
-	QT_LIB="-L$QTDIR/bin -lQtCore4 -lQtXml4 -lQtNetwork4 -lws2_32"
-	QT_LIB_GUI="-lQtGui4"
-	# Check that windres is in path
-	AC_PATH_PROGS([WINDRES],[i586-mingw32-windres windres],,[${prefix}/bin:$PATH])
-	if test x$WINDRES = x ; then
-		AC_MSG_ERROR([*** not found! Make sure you have binutils installed!])
-	fi
-        ;;
-    *)
-        QT_IS_STATIC=`ls $QTDIR/lib/*.a 2> /dev/null`
-       	if test "x$QT_IS_STATIC" = x; then
-            QT_IS_STATIC="no"
-       	else
-            QT_IS_STATIC="yes"
-        fi
-        if test x$QT_IS_STATIC = xno ; then
-            QT_IS_DYNAMIC=`ls $QTDIR/lib/*.so 2> /dev/null` 
-            if test "x$QT_IS_DYNAMIC" = x;  then
-                AC_MSG_ERROR([*** Couldn't find any Qt libraries])
-            fi
-        fi
-	QT_LIB="-L$QTDIR/lib -L$QTDIR/lib/qt4 -lQtCore -lQtXml -lQtNetwork"
-	QT_LIB_GUI="-lQtGui"
-        ;;
-esac
-AC_MSG_CHECKING([if Qt is static])
-AC_MSG_RESULT([$QT_IS_STATIC])
-
-QT_LIBS="$QT_LIB"
-
-
-case "${host}" in
-    *irix*)
-        QT_LIBS="$QT_LIB"
-        if test $QT_IS_STATIC = yes ; then
-            QT_LIBS="$QT_LIBS -lXext -lX11 -lm -lSM -lICE"
-        fi
-        ;;
-
-    *linux*)
-        QT_LIBS="$QT_LIB"
-        if test $QT_IS_STATIC = yes ; then
-            QT_LIBS="$QT_LIBS -lXext -lX11 -lm -lSM -lICE -ldl"
-        fi
-        ;;
-
-    *osf*) 
-        # Digital Unix (aka DGUX aka Tru64)
-        QT_LIBS="$QT_LIB"
-        if test $QT_IS_STATIC = yes ; then
-            QT_LIBS="$QT_LIBS -lXext -lX11 -lm -lSM -lICE"
-        fi
-        ;;
-
-    *solaris*)
-        QT_LIBS="$QT_LIB"
-        if test $QT_IS_STATIC = yes ; then
-            QT_LIBS="$QT_LIBS -lXext -lX11 -lm -lSM -lICE -lresolv -lsocket -lnsl"
-        fi
-        ;;
-
-esac
-
-
-QT_CXXFLAGS="$QT_CXXFLAGS -D_REENTRANT -DQT_NO_DEBUG -DQT_THREAD_SUPPORT"
-
-QT_LDADD="$QT_LIBS"
-
-AC_MSG_CHECKING([QT_CXXFLAGS])
-AC_MSG_RESULT([$QT_CXXFLAGS])
-AC_MSG_CHECKING([QT_LDADD])
-AC_MSG_RESULT([$QT_LDADD])
-
-AC_SUBST(QT_CXXFLAGS)
-AC_SUBST(QT_LDADD)
-AC_SUBST(QT_LIB_GUI)
-
-])
-
-
Index: src/Actions/Action.cpp
===================================================================
--- src/Actions/Action.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/Action.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -39,5 +39,5 @@
 #include "CodePatterns/Verbose.hpp"
 
-using namespace std;
+using namespace MoleCuilder;
 
 Action::state_ptr getEmptyState() {
Index: src/Actions/Action.hpp
===================================================================
--- src/Actions/Action.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/Action.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -25,6 +25,8 @@
 // forward declaration
 
-class ActionState;
-class ActionSequence;
+namespace MoleCuilder {
+  class ActionState;
+  class ActionSequence;
+}
 class Dialog;
 
@@ -307,4 +309,5 @@
  */
 
+namespace MoleCuilder {
 
 /**
@@ -513,3 +516,5 @@
 };
 
+}
+
 #endif /* ACTION_HPP_ */
Index: src/Actions/ActionHistory.cpp
===================================================================
--- src/Actions/ActionHistory.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ActionHistory.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -28,4 +28,6 @@
 #include "CodePatterns/Singleton_impl.hpp"
 #include "CodePatterns/Assert.hpp"
+
+using namespace MoleCuilder;
 
 ActionHistory::ActionHistory()
Index: src/Actions/ActionHistory.hpp
===================================================================
--- src/Actions/ActionHistory.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ActionHistory.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -23,4 +23,5 @@
 #include "Actions/UndoAction.hpp"
 
+namespace MoleCuilder {
 
 class ActionHistory : public Singleton<ActionHistory,false>
@@ -62,3 +63,5 @@
 };
 
+}
+
 #endif /* ACTIONHISTORY_HPP_ */
Index: src/Actions/ActionRegistry.cpp
===================================================================
--- src/Actions/ActionRegistry.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ActionRegistry.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -23,4 +23,6 @@
 #include "CodePatterns/Singleton_impl.hpp"
 #include "CodePatterns/Registry_impl.hpp"
+
+using namespace MoleCuilder;
 
 /** Constructor for class ActionRegistry.
Index: src/Actions/ActionRegistry.hpp
===================================================================
--- src/Actions/ActionRegistry.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ActionRegistry.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -23,4 +23,6 @@
 #include "Actions/Action.hpp"
 
+namespace MoleCuilder {
+
 /** Action Registry.
  *
@@ -44,3 +46,5 @@
 };
 
+}
+
 #endif /* ACTIONREGISTRY_HPP_ */
Index: src/Actions/ActionSequence.cpp
===================================================================
--- src/Actions/ActionSequence.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ActionSequence.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,5 +26,5 @@
 #include "CodePatterns/Assert.hpp"
 
-using namespace std;
+using namespace MoleCuilder;
 
 ActionSequence::ActionSequence()
Index: src/Actions/ActionSequence.hpp
===================================================================
--- src/Actions/ActionSequence.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ActionSequence.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,4 +18,6 @@
 
 #include <deque>
+
+namespace MoleCuilder {
 
 /**
@@ -49,3 +51,5 @@
 };
 
+}
+
 #endif /* ACTIONSEQUENZE_HPP_ */
Index: src/Actions/ActionTraits.cpp
===================================================================
--- src/Actions/ActionTraits.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ActionTraits.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -28,4 +28,6 @@
 #include <string>
 #include <typeinfo>
+
+using namespace MoleCuilder;
 
 /** Copy constructor for base class ActionTraits.
Index: src/Actions/ActionTraits.hpp
===================================================================
--- src/Actions/ActionTraits.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ActionTraits.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -17,4 +17,6 @@
 
 #include "Actions/OptionTrait.hpp"
+
+namespace MoleCuilder {
 
 /** Interface for all ActionTraits.
@@ -77,4 +79,5 @@
 };
 
+}
 
 #endif /* ACTIONTRAITS_HPP_ */
Index: src/Actions/Action_impl_header.hpp
===================================================================
--- src/Actions/Action_impl_header.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/Action_impl_header.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -137,4 +137,6 @@
 #endif
 
+namespace MoleCuilder {
+
 #if defined paramtypes && defined paramreferences
 void COMMAND(
@@ -220,4 +222,6 @@
 };
 
+}
+
 #undef paramtypes
 #undef paramtokens
Index: src/Actions/Action_impl_pre.hpp
===================================================================
--- src/Actions/Action_impl_pre.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/Action_impl_pre.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -140,4 +140,6 @@
 #endif
 
+namespace MoleCuilder {
+
 // =========== memento to remember the state when undoing ===========
 #ifdef statenecessary
@@ -226,4 +228,6 @@
 };
 
+}
+
 // free up defines
 #undef paramtypes
Index: src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp
===================================================================
--- src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -20,12 +20,12 @@
 #include "CodePatterns/MemDebug.hpp"
 
-#include "analysis_correlation.hpp"
-#include "boundary.hpp"
+#include "Analysis/analysis_correlation.hpp"
+#include "Tesselation/boundary.hpp"
 #include "linkedcell.hpp"
 #include "CodePatterns/Verbose.hpp"
 #include "CodePatterns/Log.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "molecule.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 #include "LinearAlgebra/Vector.hpp"
 #include "World.hpp"
@@ -34,7 +34,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/AnalysisAction/DipoleAngularCorrelationAction.hpp"
 
-#include "Actions/AnalysisAction/DipoleAngularCorrelationAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/AnalysisAction/MolecularVolumeAction.cpp
===================================================================
--- src/Actions/AnalysisAction/MolecularVolumeAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/AnalysisAction/MolecularVolumeAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -20,5 +20,5 @@
 #include "CodePatterns/MemDebug.hpp"
 
-#include "boundary.hpp"
+#include "Tesselation/boundary.hpp"
 #include "config.hpp"
 #include "molecule.hpp"
@@ -27,5 +27,5 @@
 #include "CodePatterns/Verbose.hpp"
 #include "PointCloudAdaptor.hpp"
-#include "tesselation.hpp"
+#include "Tesselation/tesselation.hpp"
 #include "World.hpp"
 
@@ -33,7 +33,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/AnalysisAction/MolecularVolumeAction.hpp"
 
-#include "Actions/AnalysisAction/MolecularVolumeAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/AnalysisAction/PairCorrelationAction.cpp
===================================================================
--- src/Actions/AnalysisAction/PairCorrelationAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/AnalysisAction/PairCorrelationAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -20,12 +20,12 @@
 #include "CodePatterns/MemDebug.hpp"
 
-#include "analysis_correlation.hpp"
-#include "boundary.hpp"
+#include "Analysis/analysis_correlation.hpp"
+#include "Tesselation/boundary.hpp"
 #include "linkedcell.hpp"
 #include "CodePatterns/Verbose.hpp"
 #include "CodePatterns/Log.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "molecule.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 #include "LinearAlgebra/Vector.hpp"
 #include "World.hpp"
@@ -34,7 +34,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/AnalysisAction/PairCorrelationAction.hpp"
 
-#include "Actions/AnalysisAction/PairCorrelationAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/AnalysisAction/PointCorrelationAction.cpp
===================================================================
--- src/Actions/AnalysisAction/PointCorrelationAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/AnalysisAction/PointCorrelationAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -20,12 +20,12 @@
 #include "CodePatterns/MemDebug.hpp"
 
-#include "analysis_correlation.hpp"
-#include "boundary.hpp"
+#include "Analysis/analysis_correlation.hpp"
+#include "Tesselation/boundary.hpp"
 #include "linkedcell.hpp"
 #include "CodePatterns/Verbose.hpp"
 #include "CodePatterns/Log.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "molecule.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 #include "LinearAlgebra/Vector.hpp"
 #include "World.hpp"
@@ -35,8 +35,7 @@
 #include <string>
 
-using namespace std;
-
 #include "Actions/AnalysisAction/PointCorrelationAction.hpp"
 
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp
===================================================================
--- src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/AnalysisAction/PrincipalAxisSystemAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -24,5 +24,5 @@
 #include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "LinearAlgebra/Vector.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "molecule.hpp"
 
@@ -30,7 +30,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/AnalysisAction/PrincipalAxisSystemAction.hpp"
 
-#include "Actions/AnalysisAction/PrincipalAxisSystemAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp
===================================================================
--- src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -20,16 +20,16 @@
 #include "CodePatterns/MemDebug.hpp"
 
-#include "analysis_correlation.hpp"
-#include "boundary.hpp"
+#include "Analysis/analysis_correlation.hpp"
+#include "Tesselation/boundary.hpp"
 #include "linkedcell.hpp"
 #include "CodePatterns/Verbose.hpp"
 #include "CodePatterns/Log.hpp"
 #include "Descriptors/MoleculeIdDescriptor.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "LinearAlgebra/Vector.hpp"
 #include "molecule.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 #include "PointCloudAdaptor.hpp"
-#include "tesselation.hpp"
+#include "Tesselation/tesselation.hpp"
 #include "World.hpp"
 
@@ -37,7 +37,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/AnalysisAction/SurfaceCorrelationAction.hpp"
 
-#include "Actions/AnalysisAction/SurfaceCorrelationAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/AtomAction/AddAction.cpp
===================================================================
--- src/Actions/AtomAction/AddAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/AtomAction/AddAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -22,5 +22,5 @@
 #include "Descriptors/AtomIdDescriptor.hpp"
 #include "atom.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "CodePatterns/Log.hpp"
 #include "molecule.hpp"
@@ -32,7 +32,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/AtomAction/AddAction.hpp"
 
-#include "Actions/AtomAction/AddAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/AtomAction/ChangeElementAction.cpp
===================================================================
--- src/Actions/AtomAction/ChangeElementAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/AtomAction/ChangeElementAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -22,5 +22,5 @@
 #include "Descriptors/AtomIdDescriptor.hpp"
 #include "atom.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "CodePatterns/Log.hpp"
 #include "LinearAlgebra/Vector.hpp"
@@ -33,7 +33,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/AtomAction/ChangeElementAction.hpp"
 
-#include "Actions/AtomAction/ChangeElementAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/AtomAction/RemoveAction.cpp
===================================================================
--- src/Actions/AtomAction/RemoveAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/AtomAction/RemoveAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -31,7 +31,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/AtomAction/RemoveAction.hpp"
 
-#include "Actions/AtomAction/RemoveAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
@@ -40,9 +40,9 @@
 /** =========== define the function ====================== */
 Action::state_ptr AtomRemoveAction::performCall() {
-  atom *first = NULL;
-
   // create undo state
   std::vector<AtomicInfo> Walkers;
-  for (World::AtomSelectionIterator iter = World::getInstance().beginAtomSelection(); iter != World::getInstance().endAtomSelection(); ++iter) {
+  for (World::AtomSelectionConstIterator iter = World::getInstance().beginAtomSelection();
+      iter != World::getInstance().endAtomSelection();
+      ++iter) {
     Walkers.push_back(AtomicInfo(*(iter->second)));
   }
@@ -50,14 +50,9 @@
 
   // remove all selected atoms
-//  std::vector<molecule *> molecules = World::getInstance().getAllMolecules();
-  for (World::AtomSelectionIterator iter = World::getInstance().beginAtomSelection(); iter != World::getInstance().endAtomSelection(); ++iter) {
-    first = iter->second;
-    DoLog(1) && (Log() << Verbose(1) << "Removing atom " << first->getId() << "." << endl);
-//    // TODO: this is not necessary when atoms and their storing to file are handled by the World
-//    // simply try to erase in every molecule found
-//    for (std::vector<molecule *>::iterator iter = molecules.begin();iter != molecules.end(); ++iter) {
-//      (*iter)->erase(first);
-//    }
-    World::getInstance().destroyAtom(first);
+  for (World::AtomSelectionConstIterator iter = World::getInstance().beginAtomSelection();
+      iter != World::getInstance().endAtomSelection();
+      iter = World::getInstance().beginAtomSelection()) {
+    DoLog(1) && (Log() << Verbose(1) << "Removing atom " << (iter->second)->getId() << "." << endl);
+    World::getInstance().destroyAtom((iter->second));
   }
   return Action::state_ptr(UndoState);
Index: src/Actions/AtomAction/RotateAroundOriginByAngleAction.cpp
===================================================================
--- src/Actions/AtomAction/RotateAroundOriginByAngleAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/AtomAction/RotateAroundOriginByAngleAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -32,7 +32,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/AtomAction/RotateAroundOriginByAngleAction.hpp"
 
-#include "Actions/AtomAction/RotateAroundOriginByAngleAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/AtomAction/SaveSelectedAtomsAction.cpp
===================================================================
--- src/Actions/AtomAction/SaveSelectedAtomsAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/AtomAction/SaveSelectedAtomsAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -29,7 +29,7 @@
 #include <boost/filesystem/fstream.hpp>
 
-using namespace std;
+#include "SaveSelectedAtomsAction.hpp"
 
-#include "SaveSelectedAtomsAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/AtomAction/TranslateAction.cpp
===================================================================
--- src/Actions/AtomAction/TranslateAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/AtomAction/TranslateAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,7 +30,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/AtomAction/TranslateAction.hpp"
 
-#include "Actions/AtomAction/TranslateAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/AtomsCalculation.hpp
===================================================================
--- src/Actions/AtomsCalculation.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/AtomsCalculation.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -19,4 +19,6 @@
 class Dialog;
 
+namespace MoleCuilder {
+
 template<typename T>
 class AtomsCalculation : public Calculation<std::vector<T> >
@@ -35,3 +37,5 @@
 };
 
+}
+
 #endif /* ATOMSCALCULATION_HPP_ */
Index: src/Actions/AtomsCalculation_impl.hpp
===================================================================
--- src/Actions/AtomsCalculation_impl.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/AtomsCalculation_impl.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,5 +18,5 @@
 #include "Actions/Calculation_impl.hpp"
 
-using namespace std;
+using namespace MoleCuilder;
 
 template<typename T>
Index: src/Actions/Calculation.hpp
===================================================================
--- src/Actions/Calculation.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/Calculation.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -16,4 +16,6 @@
 
 #include "Actions/Process.hpp"
+
+namespace MoleCuilder {
 
 /**
@@ -78,3 +80,5 @@
 };
 
+}
+
 #endif /* CALCULATION_HPP_ */
Index: src/Actions/Calculation_impl.hpp
===================================================================
--- src/Actions/Calculation_impl.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/Calculation_impl.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,4 +18,6 @@
 
 #include <cassert>
+
+using namespace MoleCuilder;
 
 template<typename T>
Index: src/Actions/CommandAction/BondLengthTableAction.cpp
===================================================================
--- src/Actions/CommandAction/BondLengthTableAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/CommandAction/BondLengthTableAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,4 +18,8 @@
 #endif
 
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
+
 #include "CodePatterns/MemDebug.hpp"
 
@@ -29,7 +33,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/CommandAction/BondLengthTableAction.hpp"
 
-#include "Actions/CommandAction/BondLengthTableAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
@@ -44,8 +48,17 @@
 
   DoLog(0) && (Log() << Verbose(0) << "Using " << params.BondGraphFileName << " as bond length table." << endl);
-  config *configuration = World::getInstance().getConfig();
-  BondGraph *OldBG = World::getInstance().getBondGraph();
+  BondGraph *&BG = World::getInstance().getBondGraph();
 
-  BondGraph *BG = new BondGraph(configuration->GetIsAngstroem());
+  // create undo state
+  std::stringstream undostream;
+  boost::archive::text_oarchive oa(undostream);
+  oa << BG;
+  CommandBondLengthTableState *UndoState =
+      new CommandBondLengthTableState(
+          undostream.str(),
+          params
+      );
+
+  BG->CleanupBondLengthTable();
   if ((!params.BondGraphFileName.empty())
       && boost::filesystem::exists(params.BondGraphFileName)) {
@@ -54,16 +67,18 @@
       DoLog(0) && (Log() << Verbose(0) << "Bond length table parsed successfully." << endl);
       input.close();
-      CommandBondLengthTableState *state = new CommandBondLengthTableState(*OldBG, params);
-      World::getInstance().setBondGraph(BG);  // Changes OldBG, hence have to copy beforehand
-      return Action::state_ptr(state);
+      return Action::state_ptr(UndoState);
     } else {
       DoeLog(1) && (eLog()<< Verbose(1) << "Bond length table parsing failed." << endl);
       input.close();
-      return Action::failure;
     }
   } else {
     DoeLog(1) && (eLog()<< Verbose(1) << "Bond length table loading failed." << endl);
-    return Action::failure;
   }
+  // recover bond graph
+  boost::archive::text_iarchive ia(undostream);
+  delete BG;
+  ia >> BG;
+  delete UndoState;
+  return Action::failure;
 }
 
@@ -71,9 +86,11 @@
   CommandBondLengthTableState *state = assert_cast<CommandBondLengthTableState*>(_state.get());
 
-  BondGraph *OldBG = World::getInstance().getBondGraph();
-  CommandBondLengthTableState *restate = new CommandBondLengthTableState(*OldBG, params);
-  World::getInstance().setBondGraph(new BondGraph(state->OldBG));  // Changes OldBG, hence have to copy beforehand
+  BondGraph *BG;
+  std::stringstream undostream(state->undostring);
+  boost::archive::text_iarchive ia(undostream);
+  ia >> BG;
+  World::getInstance().setBondGraph(BG);
 
-  return Action::state_ptr(restate);
+  return Action::state_ptr(_state);
 }
 
@@ -81,17 +98,21 @@
   CommandBondLengthTableState *state = assert_cast<CommandBondLengthTableState*>(_state.get());
 
-  BondGraph *OldBG = World::getInstance().getBondGraph();
-  CommandBondLengthTableState *restate = new CommandBondLengthTableState(*OldBG, params);
-  World::getInstance().setBondGraph(new BondGraph(state->OldBG));  // Changes OldBG, hence have to copy beforehand
+  BondGraph *&BG = World::getInstance().getBondGraph();
+  BG->CleanupBondLengthTable();
+  std::ifstream input(state->params.BondGraphFileName.string().c_str());
+  if ((input.good()) && (BG->LoadBondLengthTable(input))) {
+    DoLog(0) && (Log() << Verbose(0) << "Bond length table parsed successfully." << endl);
+    input.close();
+  }
 
-  return Action::state_ptr(restate);
+  return Action::state_ptr(_state);
 }
 
 bool CommandBondLengthTableAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool CommandBondLengthTableAction::shouldUndo() {
-  return false;
+  return true;
 }
 /** =========== end of function ====================== */
Index: src/Actions/CommandAction/BondLengthTableAction.def
===================================================================
--- src/Actions/CommandAction/BondLengthTableAction.def	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/CommandAction/BondLengthTableAction.def	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -19,6 +19,6 @@
 #define paramreferences (BondGraphFileName)
 
-#define statetypes (BondGraph)
-#define statereferences (OldBG)
+#define statetypes (std::string)
+#define statereferences (undostring)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS
Index: src/Actions/CommandAction/ElementDbAction.cpp
===================================================================
--- src/Actions/CommandAction/ElementDbAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/CommandAction/ElementDbAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,28 +18,44 @@
 #endif
 
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
+
 #include "CodePatterns/MemDebug.hpp"
 
 #include "config.hpp"
+#include "Element/element.hpp"    // we need element because of serialization!
+#include "Element/periodentafel.hpp"
 #include "CodePatterns/Log.hpp"
-#include "periodentafel.hpp"
 #include "CodePatterns/Verbose.hpp"
 #include "World.hpp"
 
-#include <iostream>
 #include <string>
-
-using namespace std;
 
 #include "Actions/CommandAction/ElementDbAction.hpp"
 
+using namespace MoleCuilder;
+
 // and construct the stuff
 #include "ElementDbAction.def"
-#include "Action_impl_pre.hpp"
+#include "Actions/Action_impl_pre.hpp"
+
 /** =========== define the function ====================== */
 Action::state_ptr CommandElementDbAction::performCall() {
-  ostringstream usage;
+  std::ostringstream usage;
 
   // obtain information
   getParametersfromValueStorage();
+  periodentafel *&periode = World::getInstance().getPeriode();
+
+  // create undo state
+  std::stringstream undostream;
+  boost::archive::text_oarchive oa(undostream);
+  oa << periode;
+  CommandElementDbState *UndoState =
+      new CommandElementDbState(
+          undostream.str(),
+          params
+          );
 
   // get the path
@@ -49,36 +65,58 @@
 
   // load table
-  periodentafel *periode = World::getInstance().getPeriode();
+  periode->CleanupPeriodtable();
   if (periode->LoadPeriodentafel(configuration->databasepath)) {
     DoLog(0) && (Log() << Verbose(0) << "Element list loaded successfully." << endl);
     //periode->Output();
-    return Action::success;
+    return Action::state_ptr(UndoState);
+  } else {
+    DoLog(0) && (Log() << Verbose(0) << "Element list loading failed." << endl);
+    delete UndoState;
+    return Action::failure;
+  }
+}
+
+Action::state_ptr CommandElementDbAction::performUndo(Action::state_ptr _state) {
+  CommandElementDbState *state = assert_cast<CommandElementDbState*>(_state.get());
+
+  periodentafel *periode;
+
+  std::stringstream undostream(state->undostring);
+  boost::archive::text_iarchive ia(undostream);
+  ia >> periode;
+
+  delete World::getInstance().getPeriode();
+  World::getInstance().getPeriode() = periode;
+
+  return Action::state_ptr(_state);
+}
+
+Action::state_ptr CommandElementDbAction::performRedo(Action::state_ptr _state){
+  CommandElementDbState *state = assert_cast<CommandElementDbState*>(_state.get());
+
+  // get the path
+  // TODO: Make databasepath a std::string
+  config *configuration = World::getInstance().getConfig();
+  strcpy(configuration->databasepath, state->params.databasepath.branch_path().string().c_str());
+
+  // load table
+  periodentafel *&periode = World::getInstance().getPeriode();
+  periode->CleanupPeriodtable();
+  if (periode->LoadPeriodentafel(configuration->databasepath)) {
+    DoLog(0) && (Log() << Verbose(0) << "Element list loaded successfully." << endl);
+    //periode->Output();
+    return Action::state_ptr(_state);
   } else {
     DoLog(0) && (Log() << Verbose(0) << "Element list loading failed." << endl);
     return Action::failure;
   }
-
-}
-
-Action::state_ptr CommandElementDbAction::performUndo(Action::state_ptr _state) {
-//  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
-
-  return Action::failure;
-//  string newName = state->mol->getName();
-//  state->mol->setName(state->lastName);
-//
-//  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
-}
-
-Action::state_ptr CommandElementDbAction::performRedo(Action::state_ptr _state){
-  return Action::failure;
 }
 
 bool CommandElementDbAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool CommandElementDbAction::shouldUndo() {
-  return false;
+  return true;
 }
 /** =========== end of function ====================== */
Index: src/Actions/CommandAction/ElementDbAction.def
===================================================================
--- src/Actions/CommandAction/ElementDbAction.def	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/CommandAction/ElementDbAction.def	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 // all includes and forward declarations necessary for non-integral types below
-
+#include <sstream>
 
 // i.e. there is an integer with variable name Z that can be found in
@@ -18,6 +18,6 @@
 #define paramreferences (databasepath)
 
-#undef statetypes
-#undef statereferences
+#define statetypes (std::string)
+#define statereferences (undostring)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS
Index: src/Actions/CommandAction/ElementDbAction.hpp
===================================================================
--- src/Actions/CommandAction/ElementDbAction.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/CommandAction/ElementDbAction.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,5 +18,5 @@
 
 #include "ElementDbAction.def"
-#include "Action_impl_header.hpp"
+#include "Actions/Action_impl_header.hpp"
 
 #endif /* ELEMENTDBACTION_HPP_ */
Index: src/Actions/CommandAction/FastParsingAction.cpp
===================================================================
--- src/Actions/CommandAction/FastParsingAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/CommandAction/FastParsingAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -28,7 +28,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/CommandAction/FastParsingAction.hpp"
 
-#include "Actions/CommandAction/FastParsingAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/CommandAction/HelpAction.cpp
===================================================================
--- src/Actions/CommandAction/HelpAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/CommandAction/HelpAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,4 +30,6 @@
 
 #include "Actions/CommandAction/HelpAction.hpp"
+
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/CommandAction/VerboseAction.cpp
===================================================================
--- src/Actions/CommandAction/VerboseAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/CommandAction/VerboseAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,7 +26,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/CommandAction/VerboseAction.hpp"
 
-#include "Actions/CommandAction/VerboseAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/CommandAction/VersionAction.cpp
===================================================================
--- src/Actions/CommandAction/VersionAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/CommandAction/VersionAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -25,7 +25,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/CommandAction/VersionAction.hpp"
 
-#include "Actions/CommandAction/VersionAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/CommandAction/WarrantyAction.cpp
===================================================================
--- src/Actions/CommandAction/WarrantyAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/CommandAction/WarrantyAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -23,7 +23,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/CommandAction/WarrantyAction.hpp"
 
-#include "Actions/CommandAction/WarrantyAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/ErrorAction.cpp
===================================================================
--- src/Actions/ErrorAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ErrorAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,5 +27,5 @@
 #include "CodePatterns/Assert.hpp"
 
-using namespace std;
+using namespace MoleCuilder;
 
 ErrorAction::ErrorAction(const ActionTraits &_trait,const char * _errorMsg,bool _doRegister) :
Index: src/Actions/ErrorAction.hpp
===================================================================
--- src/Actions/ErrorAction.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ErrorAction.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -17,4 +17,6 @@
 #include <string>
 #include "Actions/Action.hpp"
+
+namespace MoleCuilder {
 
 class ErrorAction : public Action
@@ -37,3 +39,5 @@
 };
 
+}
+
 #endif /* ERRORACTION_HPP_ */
Index: src/Actions/FragmentationAction/FragmentationAction.cpp
===================================================================
--- src/Actions/FragmentationAction/FragmentationAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/FragmentationAction/FragmentationAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -33,7 +33,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/FragmentationAction/FragmentationAction.hpp"
 
-#include "Actions/FragmentationAction/FragmentationAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
@@ -50,5 +50,5 @@
 
   DepthFirstSearchAnalysis DFS;
-  for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
+  for (World::MoleculeSelectionConstIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
     mol = iter->second;
     ASSERT(mol != NULL, "No molecule has been picked for fragmentation.");
Index: src/Actions/GraphAction/CreateAdjacencyAction.cpp
===================================================================
--- src/Actions/GraphAction/CreateAdjacencyAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/GraphAction/CreateAdjacencyAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -42,7 +42,7 @@
 typedef std::map< moleculeId_t, std::vector<atomId_t> > MolAtomList;
 
-using namespace std;
+#include "Actions/GraphAction/CreateAdjacencyAction.hpp"
 
-#include "Actions/GraphAction/CreateAdjacencyAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
@@ -72,10 +72,11 @@
       ++AtomRunner) {
     AtomCount++;
-    BondList& ListOfBonds = (AtomRunner->second)->getListOfBonds();
-    for(BondList::iterator BondRunner = ListOfBonds.begin();
-        !ListOfBonds.empty();
-        BondRunner = ListOfBonds.begin())
-      if ((*BondRunner)->leftatom == AtomRunner->second)
-        delete((*BondRunner));
+    (AtomRunner->second)->removeAllBonds();
+//    BondList& ListOfBonds = (AtomRunner->second)->getListOfBonds();
+//    for(BondList::iterator BondRunner = ListOfBonds.begin();
+//        !ListOfBonds.empty();
+//        BondRunner = ListOfBonds.begin())
+//      if ((*BondRunner)->leftatom == AtomRunner->second)
+//        delete((*BondRunner));
   }
   int BondCount = 0;
@@ -141,8 +142,7 @@
                             if (status) { // create bond if distance is smaller
 //                              Log() << Verbose(1) << "Adding Bond between " << *Walker << " and " << *OtherWalker << " in distance " << sqrt(distance) << "." << endl;
-                              bond * const Binder = new bond(Walker->father, OtherWalker->father, 1);
+                              //const bond * Binder =
+                                  Walker->father->addBond(WorldTime::getTime(), OtherWalker->father);
                               BondCount++;
-                              Walker->father->RegisterBond(WorldTime::getTime(),Binder);
-                              OtherWalker->father->RegisterBond(WorldTime::getTime(),Binder);
                             } else {
 //                              Log() << Verbose(1) << "Not Adding: distance too great." << endl;
Index: src/Actions/GraphAction/DepthFirstSearchAction.cpp
===================================================================
--- src/Actions/GraphAction/DepthFirstSearchAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/GraphAction/DepthFirstSearchAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -35,7 +35,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/GraphAction/DepthFirstSearchAction.hpp"
 
-#include "Actions/GraphAction/DepthFirstSearchAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/GraphAction/SubgraphDissectionAction.cpp
===================================================================
--- src/Actions/GraphAction/SubgraphDissectionAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/GraphAction/SubgraphDissectionAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -39,7 +39,7 @@
 typedef std::map< atomId_t, atomId_t > AtomAtomList;
 
-using namespace std;
+#include "Actions/GraphAction/SubgraphDissectionAction.hpp"
 
-#include "Actions/GraphAction/SubgraphDissectionAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/Makefile.am
===================================================================
--- src/Actions/Makefile.am	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -179,4 +179,5 @@
   Actions/MoleculeAction/ChangeNameAction.cpp \
   Actions/MoleculeAction/CopyAction.cpp \
+  Actions/MoleculeAction/CreateMicelleAction.cpp \
   Actions/MoleculeAction/FillWithMoleculeAction.cpp \
   Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp \
@@ -195,4 +196,5 @@
   Actions/MoleculeAction/ChangeNameAction.hpp \
   Actions/MoleculeAction/CopyAction.hpp \
+  Actions/MoleculeAction/CreateMicelleAction.hpp \
   Actions/MoleculeAction/FillWithMoleculeAction.hpp \
   Actions/MoleculeAction/FillVoidWithMoleculeAction.hpp \
@@ -211,4 +213,5 @@
   Actions/MoleculeAction/ChangeNameAction.def \
   Actions/MoleculeAction/CopyAction.def \
+  Actions/MoleculeAction/CreateMicelleAction.def \
   Actions/MoleculeAction/FillWithMoleculeAction.def \
   Actions/MoleculeAction/FillVoidWithMoleculeAction.def \
@@ -227,13 +230,16 @@
   Actions/ParserAction/ParseTremoloPotentialsAction.cpp \
   Actions/ParserAction/SetMpqcParametersAction.cpp \
-  Actions/ParserAction/SetOutputFormatsAction.cpp
+  Actions/ParserAction/SetOutputFormatsAction.cpp \
+  Actions/ParserAction/SetTremoloAtomdataAction.cpp
 PARSERACTIONHEADER = \
   Actions/ParserAction/ParseTremoloPotentialsAction.hpp \
   Actions/ParserAction/SetMpqcParametersAction.hpp \
-  Actions/ParserAction/SetOutputFormatsAction.hpp               
+  Actions/ParserAction/SetOutputFormatsAction.hpp \
+  Actions/ParserAction/SetTremoloAtomdataAction.hpp
 PARSERACTIONDEFS = \
   Actions/ParserAction/ParseTremoloPotentialsAction.def \
   Actions/ParserAction/SetMpqcParametersAction.def \
-  Actions/ParserAction/SetOutputFormatsAction.def               
+  Actions/ParserAction/SetOutputFormatsAction.def \
+  Actions/ParserAction/SetTremoloAtomdataAction.def
 
 RANDONNUMBERSSOURCE =\
Index: src/Actions/MakroAction.cpp
===================================================================
--- src/Actions/MakroAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MakroAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,5 +27,5 @@
 #include "CodePatterns/Assert.hpp"
 
-using namespace std;
+using namespace MoleCuilder;
 
 class MakroActionState : public ActionState{
Index: src/Actions/MakroAction.hpp
===================================================================
--- src/Actions/MakroAction.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MakroAction.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -19,5 +19,6 @@
 #include "Actions/Action.hpp"
 
-class ActionSequence;
+namespace MoleCuilder {
+  class ActionSequence;
 
 /**
@@ -46,3 +47,5 @@
 };
 
+}
+
 #endif /* MAKROACTION_HPP_ */
Index: src/Actions/ManipulateAtomsProcess.cpp
===================================================================
--- src/Actions/ManipulateAtomsProcess.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ManipulateAtomsProcess.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,5 +27,5 @@
 #include "CodePatterns/Assert.hpp"
 
-using namespace std;
+using namespace MoleCuilder;
 
 ManipulateAtomsProcess::ManipulateAtomsProcess(
Index: src/Actions/ManipulateAtomsProcess.hpp
===================================================================
--- src/Actions/ManipulateAtomsProcess.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ManipulateAtomsProcess.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -23,4 +23,6 @@
 class World;
 
+namespace MoleCuilder {
+
 class ManipulateAtomsProcess : public Process
 {
@@ -46,3 +48,5 @@
 };
 
+}
+
 #endif /* MANIPULATEATOMSPROCESS_HPP_ */
Index: src/Actions/MethodAction.cpp
===================================================================
--- src/Actions/MethodAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MethodAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,5 +27,5 @@
 #include "CodePatterns/Assert.hpp"
 
-using namespace std;
+using namespace MoleCuilder;
 
 MethodAction::MethodAction(const ActionTraits &_trait,boost::function<void()> _executeMethod,bool _doRegister) :
Index: src/Actions/MethodAction.hpp
===================================================================
--- src/Actions/MethodAction.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MethodAction.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,4 +18,6 @@
 
 #include "Actions/Action.hpp"
+
+namespace MoleCuilder {
 
 /**
@@ -42,3 +44,5 @@
 };
 
+}
+
 #endif /* METHODACTION_HPP_ */
Index: src/Actions/MoleculeAction/BondFileAction.cpp
===================================================================
--- src/Actions/MoleculeAction/BondFileAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MoleculeAction/BondFileAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,7 +30,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/MoleculeAction/BondFileAction.hpp"
 
-#include "Actions/MoleculeAction/BondFileAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/MoleculeAction/ChangeNameAction.cpp
===================================================================
--- src/Actions/MoleculeAction/ChangeNameAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MoleculeAction/ChangeNameAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,7 +26,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/MoleculeAction/ChangeNameAction.hpp"
 
-#include "Actions/MoleculeAction/ChangeNameAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/MoleculeAction/CopyAction.cpp
===================================================================
--- src/Actions/MoleculeAction/CopyAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MoleculeAction/CopyAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -32,7 +32,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/MoleculeAction/CopyAction.hpp"
 
-#include "Actions/MoleculeAction/CopyAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
@@ -59,16 +59,5 @@
   MoleculeCopyState *state = assert_cast<MoleculeCopyState*>(_state.get());
 
-  for (molecule::iterator AtomRunner = state->copy->begin();
-      !state->copy->empty();
-      AtomRunner = state->copy->begin()) {
-    BondList& ListOfBonds = (*AtomRunner)->getListOfBonds();
-    for(BondList::iterator BondRunner = ListOfBonds.begin();
-        !ListOfBonds.empty();
-        BondRunner = ListOfBonds.begin()) {
-      delete(*BondRunner);
-    }
-    atom *Walker = *AtomRunner;
-    World::getInstance().destroyAtom(Walker);
-  }
+  state->copy->removeAtomsinMolecule();
   World::getInstance().destroyMolecule(state->copy);
 
Index: src/Actions/MoleculeAction/CreateMicelleAction.cpp
===================================================================
--- src/Actions/MoleculeAction/CreateMicelleAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Actions/MoleculeAction/CreateMicelleAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,239 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * CreateMicelleAction.cpp
+ *
+ *  Created on: Sept 29, 2010
+ *      Author: dueck
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+#include "CodePatterns/MemDebug.hpp"
+
+#include "Actions/ActionHistory.hpp"
+#include "Actions/ActionRegistry.hpp"
+#include "Actions/GraphAction/SubgraphDissectionAction.hpp"
+#include "Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp"
+#include "Descriptors/AtomIdDescriptor.hpp"
+#include "Descriptors/MoleculeDescriptor.hpp"
+
+#include "atom.hpp"
+#include "Bond/bond.hpp"
+#include "CodePatterns/Assert.hpp"
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+#include "LinearAlgebra/Line.hpp"
+#include "molecule.hpp"
+#include "World.hpp"
+
+#include <iostream>
+#include <string>
+#include <vector>
+
+#include "Parser/PdbParser.hpp"
+#include "Parser/TremoloParser.hpp"
+#include "Parser/XyzParser.hpp"
+#include "Parser/FormatParserStorage.hpp"
+#include "Shapes/BaseShapes.hpp"
+#include "Shapes/ShapeOps.hpp"
+
+#include "Actions/MoleculeAction/CreateMicelleAction.hpp"
+
+#include "CreateMicelleAction.def"
+#include "Action_impl_pre.hpp"
+
+#include "UIElements/UIFactory.hpp"
+#include "UIElements/Dialog.hpp"
+#include "Actions/ValueStorage.hpp"
+
+using namespace MoleCuilder;
+
+/** =========== define the function ====================== */
+Action::state_ptr MoleculeCreateMicelleAction::performCall()
+{
+  typedef std::vector <atom *> AtomVector;
+  typedef std::vector <molecule *> MoleculeVector;
+
+  getParametersfromValueStorage();
+	
+  AtomVector ever = World::getInstance().getAllAtoms();
+
+  // as all parsed atoms go into same molecule
+  // we don't need to create one and add them all to it
+  MoleculeVector all = World::getInstance().getSelectedMolecules();
+
+  // return success when none are selected
+  if (all.empty())
+    return Action::success;
+
+  // check that there is precisely one molecule
+  ASSERT(all.size() == 1,
+      "MoleculeCreateMicelleAction::performCall() - more than one molecule selected, this is not supported.");
+
+  molecule *stick = *(all.begin());
+
+
+  // create undo state for original molecule
+  std::vector<Vector> stickPositions;
+  for (molecule::const_iterator iter = stick->begin(); iter != stick->end(); ++iter)
+    stickPositions.push_back((*iter)->getPosition());
+
+  // determine principal axis system and rotate such that greatest extension is along z axis
+  if(stick->size() > 1) { // only rotate if more than one molecule present
+    Vector den(0.0,0.0,1.0);
+
+    MoleculeRotateToPrincipalAxisSystem(den);
+  }
+
+  // center molecule
+  stick->CenterOrigin();
+
+  /// Align molecule with its PAS multiple times with the some surface
+
+  // get points on surface
+
+  //double radius= 1.5*sqrt(pow(1.55, 2)*params.N);
+
+  Shape s = resize(Sphere(), params.radius);
+  std::vector<Vector> pt = s.getHomogeneousPointsOnSurface(params.N);
+
+  // mirror along x-y plane
+
+  // additionally invert molecule if desired
+  if (params.DoRotate) {
+    for (molecule::iterator it2=stick->begin();it2 !=stick->end();++it2)
+    {
+      Vector pos= (**it2).getPosition();
+      pos[2]= - pos[2];// -Min[2]
+      (**it2).setPosition(pos);
+    }
+  }
+
+  // shift molecule by its extension along z axis
+
+  for (molecule::iterator it2=stick->begin();it2 !=stick->end();++it2)
+  {
+	  Vector pos= (**it2).getPosition();
+	  pos[2]=pos[2]+params.radius;
+	  (**it2).setPosition(pos);
+  }
+
+  // copy molecule N times and rotate it to point radially away from surface
+
+  //double MYEPSILON=1e-10;
+
+  // gather created molecules for undo state
+  std::vector<molecule *> CreatedMolecules;
+
+  // TODO: remove this when we do not need MoleculeListClass anymore
+  MoleculeListClass *&molecules = World::getInstance().getMolecules();
+
+  size_t ka = 0;
+  for (; ka<pt.size()-1; ka++)
+  {
+    LOG(1, "STATUS: Creating " << ka+1 << " copy of tenside molecule 'stick' with " << stick->getAtomCount() << " atoms, ");
+    molecule *Tensid=stick->CopyMolecule();
+    molecules->insert(Tensid);
+    CreatedMolecules.push_back(Tensid);
+
+    Vector ZAxis(Vector(0.0,0.0,1.0));
+    Vector Axis(pt[ka]);
+    const double alpha = ZAxis.Angle(Axis);
+    Axis.VectorProduct(ZAxis);
+    Line RotationAxis(Vector(0.0,0.0,1.0), Axis);	// pt is the current Vector of point on surface
+    LOG(2, "INFO: Rotating along axis " << RotationAxis << " by angle " << alpha << ".");
+
+    for (molecule::iterator it2=Tensid->begin();it2 !=Tensid->end();++it2)
+    {
+      (*it2)->setPosition(RotationAxis.rotateVector((*it2)->getPosition(),alpha));
+      *(*it2)+=params.center;
+    }
+
+    Tensid=NULL;
+  }
+
+  // shift molecule at given position on surface
+  {
+    LOG(1, "STATUS: Shifting " << ka+1 << " copy of tenside molecule 'stick' with " << stick->getAtomCount() << " atoms, ");
+    molecule *Tensid=stick;
+    // this molecule was present before, hence do not remove it!
+    //CreatedMolecules.push_back(Tensid);
+
+    Vector ZAxis(Vector(0.0,0.0,1.0));
+    Vector Axis(pt[pt.size()-1]);
+    const double alpha = ZAxis.Angle(Axis);
+    Axis.VectorProduct(ZAxis);
+    Line RotationAxis(Vector(0.0,0.0,1.0), Axis);	// pt is the current Vector of point on surface
+    LOG(2, "INFO: Rotating along axis " << RotationAxis << " by angle " << alpha << ".");
+
+    for (molecule::iterator it2=Tensid->begin();it2 !=Tensid->end();++it2)
+    {
+      (*it2)->setPosition(RotationAxis.rotateVector((*it2)->getPosition(),alpha));
+      *(*it2)+=params.center;
+    }
+  }
+
+
+  return Action::state_ptr(new MoleculeCreateMicelleState(CreatedMolecules, stick, stickPositions, params));
+}
+
+Action::state_ptr MoleculeCreateMicelleAction::performUndo(Action::state_ptr _state)
+{
+  MoleculeCreateMicelleState *state = assert_cast<MoleculeCreateMicelleState*>(_state.get());
+
+  // removing all created molecules
+  MoleculeListClass *&molecules = World::getInstance().getMolecules();
+  LOG(0, "STATUS: Removing " << state->CreatedMolecules.size() << " molecules again.");
+  for(std::vector<molecule *>::const_iterator iter = state->CreatedMolecules.begin();
+     iter != state->CreatedMolecules.end();
+     ++iter) {
+    LOG(2, "INFO: Removing " << (*iter)->getName());
+    for(molecule::iterator AtomRunner = (*iter)->begin();
+      !(*iter)->empty();
+      AtomRunner = (*iter)->begin()) {
+      World::getInstance().destroyAtom(*AtomRunner);
+    }
+    //LOG(3, "INFO: molecules contains still " << molecules->ListOfMolecules.size() << " molecules.");
+    molecules->erase(*iter);
+    World::getInstance().destroyMolecule(*iter);
+  }
+  
+  // undo changes to original molecule
+  ASSERT(state->stickPositions.size() == state->stick->size(),
+      "MoleculeCreateMicelleAction::performUndo() - number of stored positions ("
+      +toString(state->stickPositions.size())+") and number of atoms ("
+      +toString(state->stick->size())+") do not match.");
+  std::vector<Vector>::const_iterator PosIter = state->stickPositions.begin();
+  molecule::iterator iter = state->stick->begin();
+  for (; iter != state->stick->end(); ++iter, ++PosIter)
+    (*iter)->setPosition(*PosIter);
+
+  return Action::state_ptr(_state);
+}
+
+Action::state_ptr MoleculeCreateMicelleAction::performRedo(Action::state_ptr _state)
+{
+  LOG(0, "STATUS: CreateMicelleAction::performRedo() is nit implemented yet.");
+  return Action::failure;
+}
+
+
+bool MoleculeCreateMicelleAction::canUndo()
+{
+  return true;
+}
+
+bool MoleculeCreateMicelleAction::shouldUndo()
+{
+  return true;
+}
+
+/** =========== end of function ====================== */
Index: src/Actions/MoleculeAction/CreateMicelleAction.def
===================================================================
--- src/Actions/MoleculeAction/CreateMicelleAction.def	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Actions/MoleculeAction/CreateMicelleAction.def	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,33 @@
+/*
+ * CreateMicelle.def
+ *
+ *  Created on: Sept 29, 2010
+ *      Author: dueck
+ */
+
+// all includes and forward declarations necessary for non-integral types below
+#include <vector>
+#include "LinearAlgebra/Vector.hpp"
+
+class molecule;
+
+// "undefine" if no parameters are required
+#define paramtypes (int)(Vector)(double)(bool)
+#define paramtokens ("create-micelle")("position")("radius")("DoRotate")
+#define paramdescriptions ("number of molecules")("center of micelle in R^3 space")("radius of mcielle")("whether to mirror molecule perpendicular to z axis")
+#define paramdefaults (NODEFAULT)(NODEFAULT)(NODEFAULT)("0")
+#define paramreferences (N)(center)(radius)(DoRotate)
+
+#define statetypes (std::vector<molecule *>)(molecule *)(std::vector<Vector>)
+#define statereferences (CreatedMolecules)(stick)(stickPositions)
+
+// some defines for all the names, you may use ACTION, STATE and PARAMS
+#define CATEGORY Molecule
+#define ACTIONNAME CreateMicelle
+#define MENUNAME "molecule"
+#define MENUPOSITION 2
+#define TOKEN "create-micelle"
+
+// finally the information stored in the ActionTrait specialization
+#define DESCRIPTION "creates a micelle of molecules by aligning molecule along z axis and placing perpendicular to sphere\'s surface. Note that alignment has freedom with respect to z axis, use DoRotate to compensate."
+#undef SHORTFORM
Index: src/Actions/MoleculeAction/CreateMicelleAction.hpp
===================================================================
--- src/Actions/MoleculeAction/CreateMicelleAction.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Actions/MoleculeAction/CreateMicelleAction.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,22 @@
+/*
+ * CreateMicelleAction.hpp
+ *
+ *  Created on: Sept 29, 2010
+ *      Author: dueck
+ */
+
+#ifndef CREATEMICELLEACTION_HPP
+#define CREATEMICELLEACTION_HPP
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include "Actions/Action.hpp"
+
+#include "CreateMicelleAction.def"
+#include "Action_impl_header.hpp"
+
+#endif // CREATEMICELLEACTION_HPP
Index: src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp
===================================================================
--- src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -22,5 +22,5 @@
 #include "atom.hpp"
 #include "Graph/BondGraph.hpp"
-#include "boundary.hpp"
+#include "Tesselation/boundary.hpp"
 #include "CodePatterns/Verbose.hpp"
 #include "config.hpp"
@@ -36,7 +36,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/MoleculeAction/FillVoidWithMoleculeAction.hpp"
 
-#include "Actions/MoleculeAction/FillVoidWithMoleculeAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/MoleculeAction/FillWithMoleculeAction.cpp
===================================================================
--- src/Actions/MoleculeAction/FillWithMoleculeAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MoleculeAction/FillWithMoleculeAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -22,5 +22,5 @@
 #include "atom.hpp"
 #include "Graph/BondGraph.hpp"
-#include "boundary.hpp"
+#include "Tesselation/boundary.hpp"
 #include "CodePatterns/Verbose.hpp"
 #include "config.hpp"
@@ -31,11 +31,10 @@
 #include "World.hpp"
 
-
 #include <iostream>
 #include <string>
 
-using namespace std;
+#include "Actions/MoleculeAction/FillWithMoleculeAction.hpp"
 
-#include "Actions/MoleculeAction/FillWithMoleculeAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp
===================================================================
--- src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -34,7 +34,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp"
 
-#include "Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/MoleculeAction/LoadAction.cpp
===================================================================
--- src/Actions/MoleculeAction/LoadAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MoleculeAction/LoadAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -22,5 +22,7 @@
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"
+#include "Descriptors/MoleculeIdDescriptor.hpp"
 #include "Parser/FormatParserStorage.hpp"
+#include "Parser/FormatParser_Parameters.hpp"
 #include "molecule.hpp"
 #include "World.hpp"
@@ -30,7 +32,7 @@
 #include <boost/filesystem/fstream.hpp>
 
-using namespace std;
+#include "LoadAction.hpp"
 
-#include "LoadAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
@@ -45,5 +47,5 @@
   if (!boost::filesystem::exists(params.filename)) {
     DoLog(1) && (Log() << Verbose(1) << "Specified input file " << params.filename << " not found." << endl);
-    // DONT FAIL: it's just empty and we use the name. // return Action::failure;
+    return Action::failure;
   } else {
     DoLog(1) && (Log() << Verbose(1) << "Specified input file found, parsing ... ");
@@ -66,4 +68,12 @@
     }
 
+    // get undo state for parser
+    enum ParserTypes type = FormatParserStorage::getInstance().getTypeFromSuffix(FilenameSuffix);
+    FormatParser_Parameters *ParserParams = FormatParserStorage::getInstance().get(type).parameters;
+    if (ParserParams != NULL)
+      ParserParams = ParserParams->clone();
+    else
+      ParserParams = NULL;
+
     // parse the file
     boost::filesystem::ifstream input;
@@ -76,20 +86,55 @@
     (*iter)->SetNameFromFilename(FilenamePrefix.c_str());
     DoLog(0) && (Log() << Verbose(0) << "Chemical formula is " << (*iter)->getFormula() << std::endl);
+
+    return Action::state_ptr(
+        new MoleculeLoadState((*iter)->getId(),FilenamePrefix,FilenameSuffix,boost::shared_ptr<FormatParser_Parameters>(ParserParams),params)
+    );
   }
-  return Action::success;
 }
 
 Action::state_ptr MoleculeLoadAction::performUndo(Action::state_ptr _state) {
-//  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
+  MoleculeLoadState *state = assert_cast<MoleculeLoadState*>(_state.get());
 
-  return Action::failure;
-//  string newName = state->mol->getName();
-//  state->mol->setName(state->lastName);
-//
-//  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
+  // remove loaded molecule and its atoms
+  molecule *mol = World::getInstance().getMolecule(MoleculeById(state->molId));
+  for(molecule::iterator iter = mol->begin(); !mol->empty(); iter = mol->begin())
+    World::getInstance().destroyAtom(*iter);
+  //World::getInstance().destroyMolecule(mol);
+
+  // undo changes to FormatParser
+  enum ParserTypes type = FormatParserStorage::getInstance().getTypeFromSuffix(state->FilenameSuffix);
+  FormatParser_Parameters *ParserParams = FormatParserStorage::getInstance().get(type).parameters;
+  if (ParserParams != NULL)
+    ParserParams->makeClone(*state->ParserParameters);
+
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr MoleculeLoadAction::performRedo(Action::state_ptr _state){
-  return Action::failure;
+  MoleculeLoadState *state = assert_cast<MoleculeLoadState*>(_state.get());
+
+  // get undo state for parser
+  enum ParserTypes type = FormatParserStorage::getInstance().getTypeFromSuffix(state->FilenameSuffix);
+  FormatParser_Parameters *ParserParams = FormatParserStorage::getInstance().get(type).parameters;
+  if (ParserParams != NULL)
+    ParserParams = ParserParams->clone();
+  else
+    ParserParams = NULL;
+
+  // parse the file
+  boost::filesystem::ifstream input;
+  input.open(state->params.filename);
+  FormatParserStorage::getInstance().load(input, state->FilenameSuffix);
+  input.close();
+
+  // set file name of last molecule
+  MoleculeList::const_reverse_iterator iter = World::getInstance().getMolecules()->ListOfMolecules.rbegin();
+  (*iter)->SetNameFromFilename(state->FilenamePrefix.c_str());
+  (*iter)->setId(state->molId);
+  DoLog(0) && (Log() << Verbose(0) << "Chemical formula is " << (*iter)->getFormula() << std::endl);
+
+  return Action::state_ptr(
+      new MoleculeLoadState((*iter)->getId(),state->FilenamePrefix,state->FilenameSuffix,boost::shared_ptr<FormatParser_Parameters>(ParserParams),params)
+  );
 }
 
Index: src/Actions/MoleculeAction/LoadAction.def
===================================================================
--- src/Actions/MoleculeAction/LoadAction.def	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MoleculeAction/LoadAction.def	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,7 @@
 
 // all includes and forward declarations necessary for non-integral types below
+#include "Parser/FormatParser_Parameters.hpp"
 
+#include <boost/shared_ptr.hpp>
 
 // i.e. there is an integer with variable name Z that can be found in
@@ -18,6 +20,6 @@
 #define paramreferences (filename)
 
-#undef statetypes
-#undef statereferences
+#define statetypes (moleculeId_t)(std::string)(std::string)(boost::shared_ptr<FormatParser_Parameters>)
+#define statereferences (molId)(FilenamePrefix)(FilenameSuffix)(ParserParameters)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS
Index: src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp
===================================================================
--- src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,12 +27,11 @@
 #include "molecule.hpp"
 
-
 #include <iostream>
 #include <fstream>
 #include <string>
 
-using namespace std;
+#include "Actions/MoleculeAction/RotateAroundSelfByAngleAction.hpp"
 
-#include "Actions/MoleculeAction/RotateAroundSelfByAngleAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp
===================================================================
--- src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -25,7 +25,6 @@
 #include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "LinearAlgebra/Vector.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "molecule.hpp"
-
 
 #include <iostream>
@@ -33,7 +32,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp"
 
-#include "Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/MoleculeAction/SaveAdjacencyAction.cpp
===================================================================
--- src/Actions/MoleculeAction/SaveAdjacencyAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MoleculeAction/SaveAdjacencyAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,12 +27,11 @@
 #include "World.hpp"
 
-
 #include <iostream>
 #include <fstream>
 #include <string>
 
-using namespace std;
+#include "Actions/MoleculeAction/SaveAdjacencyAction.hpp"
 
-#include "Actions/MoleculeAction/SaveAdjacencyAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/MoleculeAction/SaveBondsAction.cpp
===================================================================
--- src/Actions/MoleculeAction/SaveBondsAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MoleculeAction/SaveBondsAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,12 +27,11 @@
 #include "World.hpp"
 
-
 #include <iostream>
 #include <fstream>
 #include <string>
 
-using namespace std;
+#include "Actions/MoleculeAction/SaveBondsAction.hpp"
 
-#include "Actions/MoleculeAction/SaveBondsAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/MoleculeAction/SaveSelectedMoleculesAction.cpp
===================================================================
--- src/Actions/MoleculeAction/SaveSelectedMoleculesAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MoleculeAction/SaveSelectedMoleculesAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -29,7 +29,7 @@
 #include <boost/filesystem/fstream.hpp>
 
-using namespace std;
+#include "SaveSelectedMoleculesAction.hpp"
 
-#include "SaveSelectedMoleculesAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/MoleculeAction/SaveTemperatureAction.cpp
===================================================================
--- src/Actions/MoleculeAction/SaveTemperatureAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MoleculeAction/SaveTemperatureAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -33,7 +33,7 @@
 #include <vector>
 
-using namespace std;
+#include "Actions/MoleculeAction/SaveTemperatureAction.hpp"
 
-#include "Actions/MoleculeAction/SaveTemperatureAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/MoleculeAction/SuspendInWaterAction.cpp
===================================================================
--- src/Actions/MoleculeAction/SuspendInWaterAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MoleculeAction/SuspendInWaterAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -20,5 +20,5 @@
 #include "CodePatterns/MemDebug.hpp"
 
-#include "boundary.hpp"
+#include "Tesselation/boundary.hpp"
 #include "config.hpp"
 #include "CodePatterns/Log.hpp"
@@ -29,7 +29,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/MoleculeAction/SuspendInWaterAction.hpp"
 
-#include "Actions/MoleculeAction/SuspendInWaterAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/MoleculeAction/VerletIntegrationAction.cpp
===================================================================
--- src/Actions/MoleculeAction/VerletIntegrationAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/MoleculeAction/VerletIntegrationAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -33,7 +33,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/MoleculeAction/VerletIntegrationAction.hpp"
 
-#include "Actions/MoleculeAction/VerletIntegrationAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/OptionRegistry.cpp
===================================================================
--- src/Actions/OptionRegistry.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/OptionRegistry.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -29,4 +29,6 @@
 #include "CodePatterns/Singleton_impl.hpp"
 #include "CodePatterns/Registry_impl.hpp"
+
+using namespace MoleCuilder;
 
 /** Constructor for class OptionRegistry.
Index: src/Actions/OptionRegistry.hpp
===================================================================
--- src/Actions/OptionRegistry.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/OptionRegistry.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -17,4 +17,6 @@
 #include "CodePatterns/Registry.hpp"
 #include "CodePatterns/Singleton.hpp"
+
+namespace MoleCuilder {
 
 class OptionTrait;
@@ -44,3 +46,5 @@
 };
 
+}
+
 #endif /* OPTIONREGISTRY_HPP_ */
Index: src/Actions/OptionTrait.cpp
===================================================================
--- src/Actions/OptionTrait.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/OptionTrait.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,4 +27,6 @@
 #include "Actions/OptionRegistry.hpp"
 #include "Actions/OptionTrait.hpp"
+
+using namespace MoleCuilder;
 
 /** Constructor for class OptionTrait.
Index: src/Actions/OptionTrait.hpp
===================================================================
--- src/Actions/OptionTrait.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/OptionTrait.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -17,4 +17,6 @@
 #include <string>
 #include <typeinfo>
+
+namespace MoleCuilder {
 
 /** Contains basic information for Options.
@@ -50,3 +52,5 @@
 };
 
+}
+
 #endif /* OPTIONTRAIT_HPP_ */
Index: src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp
===================================================================
--- src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ParserAction/ParseTremoloPotentialsAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,7 +30,7 @@
 #include <boost/filesystem/fstream.hpp>
 
-using namespace std;
+#include "ParseTremoloPotentialsAction.hpp"
 
-#include "ParseTremoloPotentialsAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/ParserAction/SetMpqcParametersAction.cpp
===================================================================
--- src/Actions/ParserAction/SetMpqcParametersAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ParserAction/SetMpqcParametersAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -29,7 +29,7 @@
 #include <string>
 
-using namespace std;
+#include "SetMpqcParametersAction.hpp"
 
-#include "SetMpqcParametersAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/ParserAction/SetOutputFormatsAction.cpp
===================================================================
--- src/Actions/ParserAction/SetOutputFormatsAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ParserAction/SetOutputFormatsAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -29,7 +29,7 @@
 #include <string>
 
-using namespace std;
+#include "SetOutputFormatsAction.hpp"
 
-#include "SetOutputFormatsAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/ParserAction/SetTremoloAtomdataAction.cpp
===================================================================
--- src/Actions/ParserAction/SetTremoloAtomdataAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Actions/ParserAction/SetTremoloAtomdataAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,74 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * SetTremoloAtomdataAction.cpp
+ *
+ *  Created on: Aug 9, 2011
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "Parser/TremoloParser.hpp"
+#include "Parser/FormatParserStorage.hpp"
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+
+#include <iostream>
+#include <string>
+
+#include <boost/filesystem/fstream.hpp>
+
+#include "SetTremoloAtomdataAction.hpp"
+
+using namespace MoleCuilder;
+
+// and construct the stuff
+#include "SetTremoloAtomdataAction.def"
+#include "Action_impl_pre.hpp"
+/** =========== define the function ====================== */
+Action::state_ptr ParserSetTremoloAtomdataAction::performCall() {
+  // obtain information
+  getParametersfromValueStorage();
+
+  TremoloParser &tremolo = FormatParserStorage::getInstance().getTremolo();
+
+  DoLog(1) && (Log() << Verbose(1) << "Setting Tremolo's ATOMDATA to: '" << params.atomdata_string << "'" << std::endl);
+
+  tremolo.setAtomData(params.atomdata_string);
+
+  return Action::success;
+}
+
+Action::state_ptr ParserSetTremoloAtomdataAction::performUndo(Action::state_ptr _state) {
+//  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
+
+  return Action::failure;
+//  string newName = state->mol->getName();
+//  state->mol->setName(state->lastName);
+//
+//  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
+}
+
+Action::state_ptr ParserSetTremoloAtomdataAction::performRedo(Action::state_ptr _state){
+  return Action::failure;
+}
+
+bool ParserSetTremoloAtomdataAction::canUndo() {
+  return false;
+}
+
+bool ParserSetTremoloAtomdataAction::shouldUndo() {
+  return false;
+}
+/** =========== end of function ====================== */
Index: src/Actions/ParserAction/SetTremoloAtomdataAction.def
===================================================================
--- src/Actions/ParserAction/SetTremoloAtomdataAction.def	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Actions/ParserAction/SetTremoloAtomdataAction.def	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,33 @@
+/*
+ * SetTremoloAtomdataAction.def
+ *
+ *  Created on: Feb 9, 2011
+ *      Author: heber
+ */
+
+// all includes and forward declarations necessary for non-integral types below
+#include <boost/filesystem.hpp>
+
+// i.e. there is an integer with variable name Z that can be found in
+// ValueStorage by the token "Z" -> first column: int, Z, "Z"
+// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
+#define paramtypes (std::string)
+#define paramtokens ("set-tremolo-atomdata")
+#define paramdescriptions ("properties to set, space-separated")
+#undef paramdefaults
+#define paramreferences (atomdata_string)
+
+#undef statetypes
+#undef statereferences
+
+// some defines for all the names, you may use ACTION, STATE and PARAMS
+#define CATEGORY Parser
+#define MENUNAME "parser"
+#define MENUPOSITION 12
+#define ACTIONNAME SetTremoloAtomdata
+#define TOKEN "set-tremolo-atomdata"
+
+
+// finally the information stored in the ActionTrait specialization
+#define DESCRIPTION "sets the properties per atom line to write to tremolo data file"
+#undef SHORTFORM
Index: src/Actions/ParserAction/SetTremoloAtomdataAction.hpp
===================================================================
--- src/Actions/ParserAction/SetTremoloAtomdataAction.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Actions/ParserAction/SetTremoloAtomdataAction.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,22 @@
+/*
+ * SetTremoloAtomdataAction.hpp
+ *
+ *  Created on: Aug 9, 2011
+ *      Author: heber
+ */
+
+#ifndef SETTREMOLOATOMDATAACTION_HPP_
+#define SETTREMOLOATOMDATAACTION_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include "Actions/Action.hpp"
+
+#include "SetTremoloAtomdataAction.def"
+#include "Action_impl_header.hpp"
+
+#endif /* SETTREMOLOATOMDATAACTION_HPP_ */
Index: src/Actions/Process.cpp
===================================================================
--- src/Actions/Process.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/Process.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -20,7 +20,9 @@
 #include "CodePatterns/MemDebug.hpp"
 
+#include <set>
+
 #include "Process.hpp"
 
-using namespace std;
+using namespace MoleCuilder;
 
 Process::Process(int _maxSteps, const ActionTraits &_trait, bool _doRegister) :
@@ -79,5 +81,5 @@
   {
     // we forcibly sign on all observers
-    set<Observer*>::iterator iter;
+    std::set<Observer*>::iterator iter;
     for(iter=processObservers.begin();iter!=processObservers.end();++iter){
       this->signOn((*iter));
@@ -107,5 +109,5 @@
   {
     // when we are done we forcibly sign off all observers
-    set<Observer*>::iterator iter;
+    std::set<Observer*>::iterator iter;
     for(iter=processObservers.begin();iter!=processObservers.end();++iter){
       this->signOff((*iter));
@@ -117,5 +119,5 @@
 // static stuff
 
-set<Observer*> Process::processObservers;
+std::set<Observer*> Process::processObservers;
 
 void Process::AddObserver(Observer *obs){
Index: src/Actions/Process.hpp
===================================================================
--- src/Actions/Process.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/Process.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -24,4 +24,6 @@
 #include "CodePatterns/Observer.hpp"
 #include "Actions/Action.hpp"
+
+namespace MoleCuilder {
 
 /**
@@ -78,3 +80,5 @@
 };
 
+}
+
 #endif /* PROCESS_HPP_ */
Index: src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.cpp
===================================================================
--- src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/RandomNumbersAction/SetRandomNumbersDistributionAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -33,7 +33,7 @@
 #include <string>
 
-using namespace std;
+#include "SetRandomNumbersDistributionAction.hpp"
 
-#include "SetRandomNumbersDistributionAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.cpp
===================================================================
--- src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/RandomNumbersAction/SetRandomNumbersEngineAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -33,7 +33,7 @@
 #include <string>
 
-using namespace std;
+#include "SetRandomNumbersEngineAction.hpp"
 
-#include "SetRandomNumbersEngineAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/RedoAction.cpp
===================================================================
--- src/Actions/RedoAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/RedoAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,4 +26,6 @@
 
 #include "CodePatterns/Assert.hpp"
+
+using namespace MoleCuilder;
 
 #include "Actions/RedoAction.hpp"
Index: src/Actions/SelectionAction/Atoms/AllAtomsAction.cpp
===================================================================
--- src/Actions/SelectionAction/Atoms/AllAtomsAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Atoms/AllAtomsAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,7 +30,7 @@
 #include <string>
 
-using namespace std;
+#include "AllAtomsAction.hpp"
 
-#include "AllAtomsAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.cpp
===================================================================
--- src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -36,7 +36,7 @@
 #include <string>
 
-using namespace std;
+#include "AllAtomsInsideCuboidAction.hpp"
 
-#include "AllAtomsInsideCuboidAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.cpp
===================================================================
--- src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -35,7 +35,7 @@
 #include <string>
 
-using namespace std;
+#include "AllAtomsInsideSphereAction.hpp"
 
-#include "AllAtomsInsideSphereAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.cpp
===================================================================
--- src/Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -32,7 +32,7 @@
 #include <string>
 
-using namespace std;
+#include "AllAtomsOfMoleculeAction.hpp"
 
-#include "AllAtomsOfMoleculeAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Atoms/AtomByElementAction.cpp
===================================================================
--- src/Actions/SelectionAction/Atoms/AtomByElementAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Atoms/AtomByElementAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -23,5 +23,5 @@
 #include "Descriptors/AtomSelectionDescriptor.hpp"
 #include "atom.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"
@@ -32,7 +32,7 @@
 #include <string>
 
-using namespace std;
+#include "AtomByElementAction.hpp"
 
-#include "AtomByElementAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Atoms/AtomByIdAction.cpp
===================================================================
--- src/Actions/SelectionAction/Atoms/AtomByIdAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Atoms/AtomByIdAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -24,11 +24,12 @@
 #include "CodePatterns/Verbose.hpp"
 #include "World.hpp"
+#include "Descriptors/AtomIdDescriptor.hpp"
 
 #include <iostream>
 #include <string>
 
-using namespace std;
+#include "AtomByIdAction.hpp"
 
-#include "AtomByIdAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
@@ -40,8 +41,9 @@
   getParametersfromValueStorage();
 
-  if (params.Walker != NULL) {
-    if (!World::getInstance().isSelected(params.Walker)) {
-      DoLog(1) && (Log() << Verbose(1) << "Selecting atom " << *params.Walker << endl);
-      World::getInstance().selectAtom(params.Walker);
+  const atom *Walker = World::getInstance().getAtom(AtomById(params.WalkerId));
+  if (Walker != NULL) {
+    if (!World::getInstance().isSelected(Walker)) {
+      DoLog(1) && (Log() << Verbose(1) << "Selecting atom " << *Walker << endl);
+      World::getInstance().selectAtom(Walker);
       DoLog(0) && (Log() << Verbose(0) << World::getInstance().countSelectedAtoms() << " atoms selected." << endl);
       return Action::state_ptr(new SelectionAtomByIdState(params));
@@ -57,5 +59,6 @@
   SelectionAtomByIdState *state = assert_cast<SelectionAtomByIdState*>(_state.get());
 
-  World::getInstance().unselectAtom(state->params.Walker);
+  const atom *Walker = World::getInstance().getAtom(AtomById(state->params.WalkerId));
+  World::getInstance().unselectAtom(Walker);
 
   return Action::state_ptr(_state);
@@ -65,5 +68,6 @@
   SelectionAtomByIdState *state = assert_cast<SelectionAtomByIdState*>(_state.get());
 
-  World::getInstance().selectAtom(state->params.Walker);
+  const atom *Walker = World::getInstance().getAtom(AtomById(state->params.WalkerId));
+  World::getInstance().selectAtom(Walker);
 
   return Action::state_ptr(_state);
Index: src/Actions/SelectionAction/Atoms/AtomByIdAction.def
===================================================================
--- src/Actions/SelectionAction/Atoms/AtomByIdAction.def	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Atoms/AtomByIdAction.def	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -12,9 +12,9 @@
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
 // "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
-#define paramtypes (const atom*)
+#define paramtypes (atomId_t)
 #define paramtokens ("select-atom-by-id")
 #define paramdescriptions ("atom index")
 #undef paramdefaults
-#define paramreferences (Walker)
+#define paramreferences (WalkerId)
 
 #undef statetypes
Index: src/Actions/SelectionAction/Atoms/ClearAllAtomsAction.cpp
===================================================================
--- src/Actions/SelectionAction/Atoms/ClearAllAtomsAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Atoms/ClearAllAtomsAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,7 +30,7 @@
 #include <string>
 
-using namespace std;
+#include "ClearAllAtomsAction.hpp"
 
-#include "ClearAllAtomsAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Atoms/NotAllAtomsAction.cpp
===================================================================
--- src/Actions/SelectionAction/Atoms/NotAllAtomsAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Atoms/NotAllAtomsAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,7 +30,7 @@
 #include <string>
 
-using namespace std;
+#include "NotAllAtomsAction.hpp"
 
-#include "NotAllAtomsAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.cpp
===================================================================
--- src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -36,7 +36,7 @@
 #include <string>
 
-using namespace std;
+#include "NotAllAtomsInsideCuboidAction.hpp"
 
-#include "NotAllAtomsInsideCuboidAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.cpp
===================================================================
--- src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -35,7 +35,7 @@
 #include <string>
 
-using namespace std;
+#include "NotAllAtomsInsideSphereAction.hpp"
 
-#include "NotAllAtomsInsideSphereAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.cpp
===================================================================
--- src/Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -32,7 +32,7 @@
 #include <string>
 
-using namespace std;
+#include "NotAllAtomsOfMoleculeAction.hpp"
 
-#include "NotAllAtomsOfMoleculeAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Atoms/NotAtomByElementAction.cpp
===================================================================
--- src/Actions/SelectionAction/Atoms/NotAtomByElementAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Atoms/NotAtomByElementAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -23,5 +23,5 @@
 #include "Descriptors/AtomTypeDescriptor.hpp"
 #include "atom.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"
@@ -32,7 +32,7 @@
 #include <string>
 
-using namespace std;
+#include "NotAtomByElementAction.hpp"
 
-#include "NotAtomByElementAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Atoms/NotAtomByIdAction.cpp
===================================================================
--- src/Actions/SelectionAction/Atoms/NotAtomByIdAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Atoms/NotAtomByIdAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -23,4 +23,5 @@
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"
+#include "Descriptors/AtomIdDescriptor.hpp"
 #include "World.hpp"
 
@@ -28,7 +29,7 @@
 #include <string>
 
-using namespace std;
+#include "NotAtomByIdAction.hpp"
 
-#include "NotAtomByIdAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
@@ -40,8 +41,9 @@
   getParametersfromValueStorage();
 
-  if (params.Walker != NULL) {
-    if (World::getInstance().isSelected(params.Walker)) {
-      DoLog(1) && (Log() << Verbose(1) << "Unselecting atom " << *params.Walker << endl);
-      World::getInstance().unselectAtom(params.Walker);
+  const atom * Walker = World::getInstance().getAtom(AtomById(params.WalkerId));
+  if (Walker != NULL) {
+    if (World::getInstance().isSelected(Walker)) {
+      DoLog(1) && (Log() << Verbose(1) << "Unselecting atom " << *Walker << endl);
+      World::getInstance().unselectAtom(Walker);
       DoLog(0) && (Log() << Verbose(0) << World::getInstance().countSelectedAtoms() << " atoms remain selected." << endl);
       return Action::state_ptr(new SelectionNotAtomByIdState(params));
@@ -57,5 +59,6 @@
   SelectionNotAtomByIdState *state = assert_cast<SelectionNotAtomByIdState*>(_state.get());
 
-  World::getInstance().selectAtom(state->params.Walker);
+  const atom * Walker = World::getInstance().getAtom(AtomById(state->params.WalkerId));
+  World::getInstance().selectAtom(Walker);
 
   return Action::state_ptr(_state);
@@ -65,5 +68,6 @@
   SelectionNotAtomByIdState *state = assert_cast<SelectionNotAtomByIdState*>(_state.get());
 
-  World::getInstance().unselectAtom(state->params.Walker);
+  const atom * Walker = World::getInstance().getAtom(AtomById(state->params.WalkerId));
+  World::getInstance().unselectAtom(Walker);
 
   return Action::state_ptr(_state);
Index: src/Actions/SelectionAction/Atoms/NotAtomByIdAction.def
===================================================================
--- src/Actions/SelectionAction/Atoms/NotAtomByIdAction.def	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Atoms/NotAtomByIdAction.def	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -12,9 +12,9 @@
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
 // "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
-#define paramtypes (const atom*)
+#define paramtypes (atomId_t)
 #define paramtokens ("unselect-atom-by-id")
 #define paramdescriptions ("atom index")
 #undef paramdefaults
-#define paramreferences (Walker)
+#define paramreferences (WalkerId)
 
 #undef statetypes
Index: src/Actions/SelectionAction/Molecules/AllMoleculesAction.cpp
===================================================================
--- src/Actions/SelectionAction/Molecules/AllMoleculesAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Molecules/AllMoleculesAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -31,7 +31,7 @@
 #include <string>
 
-using namespace std;
+#include "AllMoleculesAction.hpp"
 
-#include "AllMoleculesAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Molecules/ClearAllMoleculesAction.cpp
===================================================================
--- src/Actions/SelectionAction/Molecules/ClearAllMoleculesAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Molecules/ClearAllMoleculesAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,7 +30,7 @@
 #include <string>
 
-using namespace std;
+#include "ClearAllMoleculesAction.hpp"
 
-#include "ClearAllMoleculesAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.cpp
===================================================================
--- src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -31,7 +31,7 @@
 #include <string>
 
-using namespace std;
+#include "MoleculeByFormulaAction.hpp"
 
-#include "MoleculeByFormulaAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Molecules/MoleculeByIdAction.cpp
===================================================================
--- src/Actions/SelectionAction/Molecules/MoleculeByIdAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Molecules/MoleculeByIdAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -29,7 +29,7 @@
 #include <string>
 
-using namespace std;
+#include "MoleculeByIdAction.hpp"
 
-#include "MoleculeByIdAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Molecules/MoleculeByNameAction.cpp
===================================================================
--- src/Actions/SelectionAction/Molecules/MoleculeByNameAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Molecules/MoleculeByNameAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -31,7 +31,7 @@
 #include <string>
 
-using namespace std;
+#include "MoleculeByNameAction.hpp"
 
-#include "MoleculeByNameAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Molecules/MoleculeByOrderAction.cpp
===================================================================
--- src/Actions/SelectionAction/Molecules/MoleculeByOrderAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Molecules/MoleculeByOrderAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -29,7 +29,7 @@
 #include <string>
 
-using namespace std;
+#include "MoleculeByOrderAction.hpp"
 
-#include "MoleculeByOrderAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Molecules/MoleculeOfAtomAction.cpp
===================================================================
--- src/Actions/SelectionAction/Molecules/MoleculeOfAtomAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Molecules/MoleculeOfAtomAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,7 +30,7 @@
 #include <string>
 
-using namespace std;
+#include "MoleculeOfAtomAction.hpp"
 
-#include "MoleculeOfAtomAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Molecules/NotAllMoleculesAction.cpp
===================================================================
--- src/Actions/SelectionAction/Molecules/NotAllMoleculesAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Molecules/NotAllMoleculesAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,7 +30,7 @@
 #include <string>
 
-using namespace std;
+#include "NotAllMoleculesAction.hpp"
 
-#include "NotAllMoleculesAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.cpp
===================================================================
--- src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -31,7 +31,7 @@
 #include <string>
 
-using namespace std;
+#include "NotMoleculeByFormulaAction.hpp"
 
-#include "NotMoleculeByFormulaAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.cpp
===================================================================
--- src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -29,7 +29,7 @@
 #include <string>
 
-using namespace std;
+#include "NotMoleculeByIdAction.hpp"
 
-#include "NotMoleculeByIdAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.cpp
===================================================================
--- src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -31,7 +31,7 @@
 #include <string>
 
-using namespace std;
+#include "NotMoleculeByNameAction.hpp"
 
-#include "NotMoleculeByNameAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Molecules/NotMoleculeByOrderAction.cpp
===================================================================
--- src/Actions/SelectionAction/Molecules/NotMoleculeByOrderAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Molecules/NotMoleculeByOrderAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -29,7 +29,7 @@
 #include <string>
 
-using namespace std;
+#include "NotMoleculeByOrderAction.hpp"
 
-#include "NotMoleculeByOrderAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/SelectionAction/Molecules/NotMoleculeOfAtomAction.cpp
===================================================================
--- src/Actions/SelectionAction/Molecules/NotMoleculeOfAtomAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/SelectionAction/Molecules/NotMoleculeOfAtomAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,7 +30,7 @@
 #include <string>
 
-using namespace std;
+#include "NotMoleculeOfAtomAction.hpp"
 
-#include "NotMoleculeOfAtomAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/TesselationAction/ConvexEnvelopeAction.cpp
===================================================================
--- src/Actions/TesselationAction/ConvexEnvelopeAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/TesselationAction/ConvexEnvelopeAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -20,5 +20,5 @@
 #include "CodePatterns/MemDebug.hpp"
 
-#include "boundary.hpp"
+#include "Tesselation/boundary.hpp"
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"
@@ -27,5 +27,5 @@
 #include "molecule.hpp"
 #include "PointCloudAdaptor.hpp"
-#include "tesselation.hpp"
+#include "Tesselation/tesselation.hpp"
 #include "World.hpp"
 
@@ -33,7 +33,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/TesselationAction/ConvexEnvelopeAction.hpp"
 
-#include "Actions/TesselationAction/ConvexEnvelopeAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp
===================================================================
--- src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -20,5 +20,5 @@
 #include "CodePatterns/MemDebug.hpp"
 
-#include "boundary.hpp"
+#include "Tesselation/boundary.hpp"
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"
@@ -26,5 +26,5 @@
 #include "molecule.hpp"
 #include "PointCloudAdaptor.hpp"
-#include "tesselation.hpp"
+#include "Tesselation/tesselation.hpp"
 #include "World.hpp"
 
@@ -32,7 +32,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/TesselationAction/NonConvexEnvelopeAction.hpp"
 
-#include "Actions/TesselationAction/NonConvexEnvelopeAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/UndoAction.cpp
===================================================================
--- src/Actions/UndoAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/UndoAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -25,4 +25,6 @@
 
 #include "CodePatterns/Assert.hpp"
+
+using namespace MoleCuilder;
 
 #include "Actions/UndoAction.hpp"
Index: src/Actions/ValueStorage.cpp
===================================================================
--- src/Actions/ValueStorage.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ValueStorage.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -37,11 +37,11 @@
 #include "atom.hpp"
 #include "Box.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "molecule.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 #include "World.hpp"
 
 ValueStorage::ValueStorage() :
-OptionRegistry_instance(OptionRegistry::getInstance())
+OptionRegistry_instance(MoleCuilder::OptionRegistry::getInstance())
 {};
 
Index: src/Actions/ValueStorage.hpp
===================================================================
--- src/Actions/ValueStorage.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/ValueStorage.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -216,5 +216,5 @@
   std::map<std::string, std::string> CurrentValueMap;
 
-  OptionRegistry &OptionRegistry_instance;
+  MoleCuilder::OptionRegistry &OptionRegistry_instance;
 };
 
Index: src/Actions/WorldAction/AddEmptyBoundaryAction.cpp
===================================================================
--- src/Actions/WorldAction/AddEmptyBoundaryAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/AddEmptyBoundaryAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,8 +18,15 @@
 #endif
 
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
+#include "boost/serialization/vector.hpp"
+
 #include "CodePatterns/MemDebug.hpp"
 
 #include "atom.hpp"
+#include "Box.hpp"
 #include "CodePatterns/Log.hpp"
+#include "LinearAlgebra/MatrixContent.hpp"
 #include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "LinearAlgebra/Vector.hpp"
@@ -30,7 +37,7 @@
 #include <vector>
 
-using namespace std;
+#include "Actions/WorldAction/AddEmptyBoundaryAction.hpp"
 
-#include "Actions/WorldAction/AddEmptyBoundaryAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
@@ -46,8 +53,14 @@
   getParametersfromValueStorage();
 
+  // create undo domain
+  std::stringstream undostream;
+  boost::archive::text_oarchive oa(undostream);
+  const RealSpaceMatrix &matrix = World::getInstance().getDomain().getM();
+  oa << matrix;
+
   // get maximum and minimum
-  vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
+  std::vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
   ASSERT(AllAtoms.size() > 0, "There must be atoms present for AddingEmptyBoundary.");
-  vector<atom *>::iterator AtomRunner = AllAtoms.begin();
+  std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
   Min = (*AtomRunner)->getPosition();
   Max = (*AtomRunner)->getPosition();
@@ -73,5 +86,7 @@
   // translate all atoms, such that Min is aty (0,0,0)
   AtomRunner = AllAtoms.begin();
-  for (; AtomRunner != AllAtoms.end(); ++AtomRunner)
+  for (std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
+      AtomRunner != AllAtoms.end();
+      ++AtomRunner)
     *(*AtomRunner) -= Min - params.boundary;
 
@@ -79,27 +94,63 @@
   LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
 
-  return Action::success;
+  // create undo state
+  WorldAddEmptyBoundaryState *UndoState =
+      new WorldAddEmptyBoundaryState(
+          undostream.str(),
+          World::getInstance().getDomain().getM(),
+          Min,
+          params
+          );
+
+  return Action::state_ptr(UndoState);
 }
 
 Action::state_ptr WorldAddEmptyBoundaryAction::performUndo(Action::state_ptr _state) {
-//  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
+  WorldAddEmptyBoundaryState *state = assert_cast<WorldAddEmptyBoundaryState*>(_state.get());
 
-  return Action::failure;
-//  string newName = state->mol->getName();
-//  state->mol->setName(state->lastName);
-//
-//  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
+  // restore domain
+  RealSpaceMatrix matrix;
+  std::stringstream undostream(state->undostring);
+  boost::archive::text_iarchive ia(undostream);
+  ia >> matrix;
+  World::getInstance().setDomain(matrix);
+
+  // give final box size
+  LOG(0, "Box domain restored to " << World::getInstance().getDomain().getM());
+
+  // restore atoms
+  std::vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
+  for (std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
+      AtomRunner != AllAtoms.end();
+      ++AtomRunner)
+    *(*AtomRunner) += state->Min - state->params.boundary;
+
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr WorldAddEmptyBoundaryAction::performRedo(Action::state_ptr _state){
-  return Action::failure;
+  WorldAddEmptyBoundaryState *state = assert_cast<WorldAddEmptyBoundaryState*>(_state.get());
+
+  World::getInstance().setDomain(state->newdomain);
+
+  // give final box size
+  LOG(0, "Box domain is again " << World::getInstance().getDomain().getM());
+
+  // shift atoms
+  std::vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
+  for (std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
+      AtomRunner != AllAtoms.end();
+      ++AtomRunner)
+    *(*AtomRunner) -= state->Min - state->params.boundary;
+
+  return Action::state_ptr(_state);
 }
 
 bool WorldAddEmptyBoundaryAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool WorldAddEmptyBoundaryAction::shouldUndo() {
-  return false;
+  return true;
 }
 /** =========== end of function ====================== */
Index: src/Actions/WorldAction/AddEmptyBoundaryAction.def
===================================================================
--- src/Actions/WorldAction/AddEmptyBoundaryAction.def	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/AddEmptyBoundaryAction.def	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -8,4 +8,5 @@
 // all includes and forward declarations necessary for non-integral types below
 #include "Actions/Values.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "LinearAlgebra/Vector.hpp"
 
@@ -19,6 +20,6 @@
 #define paramreferences (boundary)
 
-#undef statetypes
-#undef statereferences
+#define statetypes (std::string)(RealSpaceMatrix)(Vector)
+#define statereferences (undostring)(newdomain)(Min)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS
Index: src/Actions/WorldAction/BoundInBoxAction.cpp
===================================================================
--- src/Actions/WorldAction/BoundInBoxAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/BoundInBoxAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -20,4 +20,6 @@
 #include "CodePatterns/MemDebug.hpp"
 
+#include <boost/shared_ptr.hpp>
+
 #include "CodePatterns/Log.hpp"
 #include "molecule.hpp"
@@ -28,7 +30,7 @@
 #include <vector>
 
-using namespace std;
+#include "Actions/WorldAction/BoundInBoxAction.hpp"
 
-#include "Actions/WorldAction/BoundInBoxAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
@@ -40,32 +42,70 @@
   getParametersfromValueStorage();
 
+  // create undo state
+  std::vector< boost::shared_ptr<Vector> > OldPositions;
+  std::vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
+  for (vector<molecule*>::iterator MolRunner = AllMolecules.begin();
+      MolRunner != AllMolecules.end();
+      ++MolRunner) {
+    for(molecule::const_iterator AtomRunner = (*MolRunner)->begin();
+        AtomRunner != (*MolRunner)->end();
+        ++AtomRunner) {
+      OldPositions.push_back(
+          boost::shared_ptr<Vector>(new Vector(
+              (*AtomRunner)->getPosition()
+              ))
+          );
+    }
+  }
+  WorldBoundInBoxState *undoState = new WorldBoundInBoxState(OldPositions, params);
+
   // center
-  vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
-  for (vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
+  for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
     (*MolRunner)->BoundInBox();
   }
-  return Action::success;
+  return Action::state_ptr(undoState);
 }
 
 Action::state_ptr WorldBoundInBoxAction::performUndo(Action::state_ptr _state) {
-//  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
+  WorldBoundInBoxState *state = assert_cast<WorldBoundInBoxState*>(_state.get());
 
-  return Action::failure;
-//  string newName = state->mol->getName();
-//  state->mol->setName(state->lastName);
-//
-//  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
+  // place atoms on old positions
+  std::vector< boost::shared_ptr<Vector> >::const_iterator OldPositionsIter = state->OldPositions.begin();
+  std::vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
+  for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin();
+      MolRunner != AllMolecules.end();
+      ++MolRunner) {
+    for(molecule::const_iterator AtomRunner = (*MolRunner)->begin();
+        AtomRunner != (*MolRunner)->end();
+        ++AtomRunner) {
+      ASSERT(OldPositionsIter != state->OldPositions.end(),
+          "WorldBoundInBoxAction::performUndo() - too few positions stored in UndoState.");
+      (*AtomRunner)->setPosition(**(OldPositionsIter++));
+    }
+  }
+
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr WorldBoundInBoxAction::performRedo(Action::state_ptr _state){
-  return Action::failure;
+//  WorldBoundInBoxState *state = assert_cast<WorldBoundInBoxState*>(_state.get());
+
+  // center
+  std::vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
+  for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin();
+      MolRunner != AllMolecules.end();
+      ++MolRunner) {
+    (*MolRunner)->BoundInBox();
+  }
+
+  return Action::state_ptr(_state);
 }
 
 bool WorldBoundInBoxAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool WorldBoundInBoxAction::shouldUndo() {
-  return false;
+  return true;
 }
 /** =========== end of function ====================== */
Index: src/Actions/WorldAction/BoundInBoxAction.def
===================================================================
--- src/Actions/WorldAction/BoundInBoxAction.def	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/BoundInBoxAction.def	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,4 +7,6 @@
 
 // all includes and forward declarations necessary for non-integral types below
+#include <boost/shared_ptr.hpp>
+#include "LinearAlgebra/Vector.hpp"
 
 
@@ -18,6 +20,6 @@
 #undef paramreferences
 
-#undef statetypes
-#undef statereferences
+#define statetypes (std::vector< boost::shared_ptr<Vector> >)
+#define statereferences (OldPositions)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS
Index: src/Actions/WorldAction/CenterInBoxAction.cpp
===================================================================
--- src/Actions/WorldAction/CenterInBoxAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/CenterInBoxAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,8 +18,16 @@
 #endif
 
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
+#include "boost/serialization/vector.hpp"
+
 #include "CodePatterns/MemDebug.hpp"
+
+#include <boost/shared_ptr.hpp>
 
 #include "Box.hpp"
 #include "CodePatterns/Log.hpp"
+#include "LinearAlgebra/MatrixContent.hpp"
 #include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "molecule.hpp"
@@ -28,8 +36,9 @@
 #include <iostream>
 #include <string>
-
-using namespace std;
+#include <vector>
 
 #include "Actions/WorldAction/CenterInBoxAction.hpp"
+
+using namespace MoleCuilder;
 
 // and construct the stuff
@@ -41,9 +50,30 @@
   getParametersfromValueStorage();
 
+  // create undo state
+  std::stringstream undostream;
+  boost::archive::text_oarchive oa(undostream);
+  RealSpaceMatrix matrix(World::getInstance().getDomain().getM());
+  oa << matrix;
+  std::vector< boost::shared_ptr<Vector> > OldPositions;
+  std::vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
+  for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin();
+      MolRunner != AllMolecules.end();
+      ++MolRunner) {
+    for(molecule::const_iterator AtomRunner = (*MolRunner)->begin();
+        AtomRunner != (*MolRunner)->end();
+        ++AtomRunner) {
+      OldPositions.push_back(
+          boost::shared_ptr<Vector>(new Vector(
+              (*AtomRunner)->getPosition()
+              ))
+          );
+    }
+  }
+
+  // set new domain
   World::getInstance().setDomain(params.cell_size.getM());
 
-  // center
-  vector<molecule *> AllMolecules = World::getInstance().getAllMolecules();
-  for (vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
+  // center atoms
+  for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
     (*MolRunner)->CenterInBox();
   }
@@ -52,27 +82,70 @@
   LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
 
-  return Action::success;
+  // create undo state
+  WorldCenterInBoxState *UndoState =
+      new WorldCenterInBoxState(
+          undostream.str(),
+          OldPositions,
+          params
+          );
+
+  return Action::state_ptr(UndoState);
 }
 
 Action::state_ptr WorldCenterInBoxAction::performUndo(Action::state_ptr _state) {
-//  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
+  WorldCenterInBoxState *state = assert_cast<WorldCenterInBoxState*>(_state.get());
 
-  return Action::failure;
-//  string newName = state->mol->getName();
-//  state->mol->setName(state->lastName);
-//
-//  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
+  // restore domain
+  RealSpaceMatrix matrix;
+  std::stringstream undostream(state->undostring);
+  boost::archive::text_iarchive ia(undostream);
+  ia >> matrix;
+  World::getInstance().setDomain(matrix);
+
+  // place atoms on old positions
+  std::vector< boost::shared_ptr<Vector> >::const_iterator OldPositionsIter = state->OldPositions.begin();
+  std::vector<molecule*> AllMolecules = World::getInstance().getAllMolecules();
+  for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin();
+      MolRunner != AllMolecules.end();
+      ++MolRunner) {
+    for(molecule::const_iterator AtomRunner = (*MolRunner)->begin();
+        AtomRunner != (*MolRunner)->end();
+        ++AtomRunner) {
+      ASSERT(OldPositionsIter != state->OldPositions.end(),
+          "WorldBoundInBoxAction::performUndo() - too few positions stored in UndoState.");
+      (*AtomRunner)->setPosition(**(OldPositionsIter++));
+    }
+  }
+
+  // give final box size
+  LOG(0, "Box domain restored to " << World::getInstance().getDomain().getM());
+
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr WorldCenterInBoxAction::performRedo(Action::state_ptr _state){
-  return Action::failure;
+  WorldCenterInBoxState *state = assert_cast<WorldCenterInBoxState*>(_state.get());
+
+  // set new domain
+  World::getInstance().setDomain(state->params.cell_size.getM());
+
+  // center atoms
+  std::vector<molecule *> AllMolecules = World::getInstance().getAllMolecules();
+  for (std::vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
+    (*MolRunner)->CenterInBox();
+  }
+
+  // give final box size
+  LOG(0, "Box domain is again " << World::getInstance().getDomain().getM());
+
+  return Action::state_ptr(_state);
 }
 
 bool WorldCenterInBoxAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool WorldCenterInBoxAction::shouldUndo() {
-  return false;
+  return true;
 }
 /** =========== end of function ====================== */
Index: src/Actions/WorldAction/CenterInBoxAction.def
===================================================================
--- src/Actions/WorldAction/CenterInBoxAction.def	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/CenterInBoxAction.def	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -9,4 +9,6 @@
 #include "Actions/Values.hpp"
 #include "Box.hpp"
+#include "LinearAlgebra/Vector.hpp"
+#include <boost/shared_ptr.hpp>
 
 // i.e. there is an integer with variable name Z that can be found in
@@ -19,6 +21,6 @@
 #define paramreferences (cell_size)
 
-#undef statetypes
-#undef statereferences
+#define statetypes (std::string)(std::vector< boost::shared_ptr<Vector> >)
+#define statereferences (undostring)(OldPositions)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS
Index: src/Actions/WorldAction/CenterOnEdgeAction.cpp
===================================================================
--- src/Actions/WorldAction/CenterOnEdgeAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/CenterOnEdgeAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,18 +18,26 @@
 #endif
 
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
+#include "boost/serialization/vector.hpp"
+
 #include "CodePatterns/MemDebug.hpp"
 
 #include "atom.hpp"
 #include "CodePatterns/Log.hpp"
+#include "LinearAlgebra/MatrixContent.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "LinearAlgebra/Vector.hpp"
+#include "molecule.hpp"
 #include "World.hpp"
-#include "LinearAlgebra/RealSpaceMatrix.hpp"
 
 #include <iostream>
 #include <string>
-
-using namespace std;
+#include <vector>
 
 #include "Actions/WorldAction/CenterOnEdgeAction.hpp"
+
+using namespace MoleCuilder;
 
 // and construct the stuff
@@ -44,8 +52,21 @@
   getParametersfromValueStorage();
 
+  // create undo state
+  std::stringstream undostream;
+  boost::archive::text_oarchive oa(undostream);
+  const RealSpaceMatrix &matrix = World::getInstance().getDomain().getM();
+  oa << matrix;
+  std::vector< boost::shared_ptr<Vector> > OldPositions;
+  std::vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
+  for (std::vector<atom *>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner)
+    OldPositions.push_back(
+        boost::shared_ptr<Vector>(new Vector(
+            (*AtomRunner)->getPosition()
+            ))
+        );
+
   // get maximum and minimum
-  vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
   ASSERT(AllAtoms.size() > 0, "For CenteronEdge atoms must be present.");
-  vector<atom *>::iterator AtomRunner = AllAtoms.begin();
+  std::vector<atom *>::iterator AtomRunner = AllAtoms.begin();
   Min = (*AtomRunner)->getPosition();
   Max = (*AtomRunner)->getPosition();
@@ -67,5 +88,5 @@
   World::getInstance().setDomain(domain);
   // translate all atoms, such that Min is aty (0,0,0)
-  for (vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner)
+  for (std::vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner)
     *(*AtomRunner) -= Min;
 
@@ -73,27 +94,69 @@
   LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
 
-  return Action::success;
+  // create undo state
+  WorldCenterOnEdgeState *UndoState =
+      new WorldCenterOnEdgeState(
+          undostream.str(),
+          Min,
+          Max,
+          params
+          );
+
+  return Action::state_ptr(UndoState);
 }
 
 Action::state_ptr WorldCenterOnEdgeAction::performUndo(Action::state_ptr _state) {
-//  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
+  WorldCenterOnEdgeState *state = assert_cast<WorldCenterOnEdgeState*>(_state.get());
 
-  return Action::failure;
-//  string newName = state->mol->getName();
-//  state->mol->setName(state->lastName);
-//
-//  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
+  // restore domain
+  RealSpaceMatrix matrix;
+  std::stringstream undostream(state->undostring);
+  boost::archive::text_iarchive ia(undostream);
+  ia >> matrix;
+  World::getInstance().setDomain(matrix);
+
+  // translate all atoms back
+  std::vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
+  for (vector<atom*>::iterator AtomRunner = AllAtoms.begin();
+      AtomRunner != AllAtoms.end();
+      ++AtomRunner)
+    *(*AtomRunner) += state->Min;
+
+  // give final box size
+  LOG(0, "Box domain restored to " << World::getInstance().getDomain().getM());
+
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr WorldCenterOnEdgeAction::performRedo(Action::state_ptr _state){
-  return Action::failure;
+  WorldCenterOnEdgeState *state = assert_cast<WorldCenterOnEdgeState*>(_state.get());
+
+  // set new box size
+  RealSpaceMatrix rmatrix;
+  for (int i=0;i<NDIM;i++) {
+    double tmp = state->Max[i]-state->Min[i];
+    tmp = fabs(tmp)>=1. ? tmp : 1.0;
+    rmatrix.at(i,i) = tmp;
+  }
+  World::getInstance().setDomain(rmatrix);
+  // translate all atoms, such that Min is aty (0,0,0)
+  std::vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
+  for (vector<atom*>::iterator AtomRunner = AllAtoms.begin();
+      AtomRunner != AllAtoms.end();
+      ++AtomRunner)
+    *(*AtomRunner) -= state->Min;
+
+  // give final box size
+  LOG(0, "Box domain is again " << World::getInstance().getDomain().getM());
+
+  return Action::state_ptr(_state);
 }
 
 bool WorldCenterOnEdgeAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool WorldCenterOnEdgeAction::shouldUndo() {
-  return false;
+  return true;
 }
 /** =========== end of function ====================== */
Index: src/Actions/WorldAction/CenterOnEdgeAction.def
===================================================================
--- src/Actions/WorldAction/CenterOnEdgeAction.def	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/CenterOnEdgeAction.def	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 // all includes and forward declarations necessary for non-integral types below
-
+#include "LinearAlgebra/Vector.hpp"
 
 // i.e. there is an integer with variable name Z that can be found in
@@ -18,6 +18,6 @@
 #undef paramreferences
 
-#undef statetypes
-#undef statereferences
+#define statetypes (std::string)(Vector)(Vector)
+#define statereferences (undostring)(Min)(Max)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS
Index: src/Actions/WorldAction/ChangeBoxAction.cpp
===================================================================
--- src/Actions/WorldAction/ChangeBoxAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/ChangeBoxAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,18 +18,24 @@
 #endif
 
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
+#include "boost/serialization/vector.hpp"
+
 #include "CodePatterns/MemDebug.hpp"
 
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"
+#include "LinearAlgebra/MatrixContent.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "World.hpp"
 #include "Box.hpp"
-#include "LinearAlgebra/RealSpaceMatrix.hpp"
 
 #include <iostream>
 #include <string>
 
-using namespace std;
+#include "Actions/WorldAction/ChangeBoxAction.hpp"
 
-#include "Actions/WorldAction/ChangeBoxAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
@@ -41,4 +47,10 @@
   getParametersfromValueStorage();
 
+  // create undo state
+  std::stringstream undostream;
+  boost::archive::text_oarchive oa(undostream);
+  const RealSpaceMatrix &matrix = World::getInstance().getDomain().getM();
+  oa << matrix;
+
   World::getInstance().setDomain(params.cell_size.getM()); // this is needed as only this function is OBSERVEd.
 
@@ -46,27 +58,45 @@
   LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
 
-  return Action::success;
+  // create undo state
+  WorldChangeBoxState *UndoState =
+      new WorldChangeBoxState(
+          undostream.str(),
+          params
+          );
+
+  return Action::state_ptr(UndoState);
 }
 
 Action::state_ptr WorldChangeBoxAction::performUndo(Action::state_ptr _state) {
-//  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
+  WorldChangeBoxState *state = assert_cast<WorldChangeBoxState*>(_state.get());
 
-  return Action::failure;
-//  string newName = state->mol->getName();
-//  state->mol->setName(state->lastName);
-//
-//  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
+  // restore domain
+  RealSpaceMatrix matrix;
+  std::stringstream undostream(state->undostring);
+  boost::archive::text_iarchive ia(undostream);
+  ia >> matrix;
+  World::getInstance().setDomain(matrix);
+
+  // give final box size
+  LOG(0, "Box domain restored to " << World::getInstance().getDomain().getM());
+
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr WorldChangeBoxAction::performRedo(Action::state_ptr _state){
-  return Action::failure;
+  World::getInstance().setDomain(params.cell_size.getM()); // this is needed as only this function is OBSERVEd.
+
+  // give final box size
+  LOG(0, "Box domain is again " << World::getInstance().getDomain().getM());
+
+  return Action::state_ptr(_state);
 }
 
 bool WorldChangeBoxAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool WorldChangeBoxAction::shouldUndo() {
-  return false;
+  return true;
 }
 /** =========== end of function ====================== */
Index: src/Actions/WorldAction/ChangeBoxAction.def
===================================================================
--- src/Actions/WorldAction/ChangeBoxAction.def	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/ChangeBoxAction.def	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -19,6 +19,6 @@
 #define paramreferences (cell_size)
 
-#undef statetypes
-#undef statereferences
+#define statetypes (std::string)
+#define statereferences (undostring)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS
Index: src/Actions/WorldAction/InputAction.cpp
===================================================================
--- src/Actions/WorldAction/InputAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/InputAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -31,7 +31,7 @@
 #include <boost/filesystem/fstream.hpp>
 
-using namespace std;
+#include "Actions/WorldAction/InputAction.hpp"
 
-#include "Actions/WorldAction/InputAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/WorldAction/OutputAction.cpp
===================================================================
--- src/Actions/WorldAction/OutputAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/OutputAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,7 +30,7 @@
 #include <boost/filesystem/fstream.hpp>
 
-using namespace std;
+#include "Actions/WorldAction/OutputAction.hpp"
 
-#include "Actions/WorldAction/OutputAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/WorldAction/RepeatBoxAction.cpp
===================================================================
--- src/Actions/WorldAction/RepeatBoxAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/RepeatBoxAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -31,10 +31,11 @@
 
 #include <iostream>
+#include <set>
 #include <string>
 #include <vector>
 
-using namespace std;
-
 #include "Actions/WorldAction/RepeatBoxAction.hpp"
+
+using namespace MoleCuilder;
 
 // and construct the stuff
@@ -42,25 +43,16 @@
 #include "Action_impl_pre.hpp"
 /** =========== define the function ====================== */
-Action::state_ptr WorldRepeatBoxAction::performCall() {
+
+void repeatMoleculesinDomain(Vector Repeater, const std::vector<molecule *> &AllMolecules)
+{
   int count;
   const element ** Elements;
-  molecule *mol = NULL;
   int j = 0;
   atom *Walker = NULL;
   MoleculeListClass *molecules = World::getInstance().getMolecules();
 
-  // obtain information
-  getParametersfromValueStorage();
-
-  vector<molecule *> AllMolecules;
-  if (mol != NULL) {
-    DoLog(0) && (Log() << Verbose(0) << "Using molecule " << mol->name << "." << endl);
-    AllMolecules = World::getInstance().getAllMolecules(MoleculeByPtr(mol));
-  } else {
-    DoLog(0) && (Log() << Verbose(0) << "Using all molecules." << endl);
-    AllMolecules = World::getInstance().getAllMolecules();
-  }
-
-  (cout << "Repeating box " << params.Repeater << " times for (x,y,z) axis." << endl);
+  LOG(0, "STATUS: Repeating box " << Repeater << " times for (x,y,z) axis.");
+
+  // set new domain
   RealSpaceMatrix M = World::getInstance().getDomain().getM();
   RealSpaceMatrix newM = M;
@@ -69,27 +61,28 @@
   RealSpaceMatrix repMat;
   for (int axis = 0; axis < NDIM; axis++) {
-    params.Repeater[axis] = floor(params.Repeater[axis]);
-    if (params.Repeater[axis] < 1) {
-      DoeLog(1) && (eLog()<< Verbose(1) << "Repetition factor must be greater than 1!" << endl);
-      params.Repeater[axis] = 1;
+    Repeater[axis] = floor(Repeater[axis]);
+    if (Repeater[axis] < 1) {
+      ELOG(1, "Repetition factor must be greater than 1!");
+      Repeater[axis] = 1;
     }
-    repMat.at(axis,axis) = params.Repeater[axis];
+    repMat.at(axis,axis) = Repeater[axis];
   }
   newM *= repMat;
   World::getInstance().setDomain(newM);
 
+  // add molecules in each repeated domain part
   molecule *newmol = NULL;
   std::vector<Vector> vectors;
-  for (n[0] = 0; n[0] < params.Repeater[0]; n[0]++) {
+  for (n[0] = 0; n[0] < Repeater[0]; n[0]++) {
     y[0] = n[0];
-    for (n[1] = 0; n[1] < params.Repeater[1]; n[1]++) {
+    for (n[1] = 0; n[1] < Repeater[1]; n[1]++) {
       y[1] = n[1];
-      for (n[2] = 0; n[2] < params.Repeater[2]; n[2]++) {
+      for (n[2] = 0; n[2] < Repeater[2]; n[2]++) {
         y[2] = n[2];
         if ((n[0] == 0) && (n[1] == 0) && (n[2] == 0))
           continue;
-        for (vector<molecule *>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
-          mol = *MolRunner;
-          DoLog(1) && (Log() << Verbose(1) << "Current mol is " << mol->name << "." << endl);
+        for (vector<molecule *>::const_iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
+          const molecule *mol = *MolRunner;
+          LOG(2, "INFO: Current mol is " << mol->name << ".");
           count = mol->getAtomCount();   // is changed becausing of adding, thus has to be stored away beforehand
           if (count != 0) {  // if there is more than none
@@ -97,5 +90,5 @@
             vectors.resize(count);
             j = 0;
-            for(molecule::iterator AtomRunner = mol->begin(); AtomRunner != mol->end(); ++AtomRunner) {
+            for(molecule::const_iterator AtomRunner = mol->begin(); AtomRunner != mol->end(); ++AtomRunner) {
               Elements[j] = (*AtomRunner)->getType();
               vectors[j] = (*AtomRunner)->getPosition();
@@ -103,8 +96,9 @@
             }
             if (count != j)
-              DoeLog(1) && (eLog()<< Verbose(1) << "AtomCount " << count << " is not equal to number of atoms in molecule " << j << "!" << endl);
+              ELOG(1, "AtomCount " << count << " is not equal to number of atoms in molecule " << j << "!");
             x = y;
             x *= M;
             newmol = World::getInstance().createMolecule();
+            // TODO: Remove this when World don't has deprecated MoleculeListClass anymore
             molecules->insert(newmol);
             for (int k=count;k--;) { // go through every atom of the original cell
@@ -118,5 +112,5 @@
             delete[](Elements);
           } else {
-            DoLog(1) && (Log() << Verbose(1) << "\t ... is empty." << endl);
+            LOG(1, "\t ... is empty.");
           }
         }
@@ -124,31 +118,86 @@
     }
   }
+}
+
+Action::state_ptr WorldRepeatBoxAction::performCall() {
+  molecule *mol = NULL;
+
+  // obtain information
+  getParametersfromValueStorage();
+
+  std::vector<molecule *> AllMolecules;
+  if (mol != NULL) {
+    DoLog(0) && (Log() << Verbose(0) << "Using molecule " << mol->name << "." << endl);
+    AllMolecules = World::getInstance().getAllMolecules(MoleculeByPtr(mol));
+  } else {
+    DoLog(0) && (Log() << Verbose(0) << "Using all molecules." << endl);
+    AllMolecules = World::getInstance().getAllMolecules();
+  }
+
+  // prepare undo state
+  RealSpaceMatrix olddomain = World::getInstance().getDomain().getM();
+  std::set<molecule *> oldmolecules;
+  for(std::vector<molecule *>::const_iterator iter = AllMolecules.begin();
+      iter != AllMolecules.end();
+      ++iter)
+    oldmolecules.insert(*iter);
+  WorldRepeatBoxState *undostate = new WorldRepeatBoxState(olddomain, oldmolecules, params);
+
+  repeatMoleculesinDomain(params.Repeater, AllMolecules);
 
   // give final box size
   LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
 
-  return Action::success;
+  return Action::state_ptr(undostate);
 }
 
 Action::state_ptr WorldRepeatBoxAction::performUndo(Action::state_ptr _state) {
-//  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
-
-  return Action::failure;
-//  string newName = state->mol->getName();
-//  state->mol->setName(state->lastName);
-//
-//  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
+  WorldRepeatBoxState *state = assert_cast<WorldRepeatBoxState*>(_state.get());
+  MoleculeListClass *molecules = World::getInstance().getMolecules();
+
+  // set old domain
+  World::getInstance().setDomain(state->olddomain);
+
+  // remove all added molecules (and their atoms)
+  std::vector<molecule *> allmolecules = World::getInstance().getAllMolecules();
+  for (std::vector<molecule *>::iterator iter = allmolecules.begin();
+      iter != allmolecules.end();
+      ++iter) {
+    if (state->oldmolecules.find(*iter) == state->oldmolecules.end()) {
+      (*iter)->removeAtomsinMolecule();
+      // TODO: Remove this when World don't has deprecated MoleculeListClass anymore
+      molecules->erase(*iter);
+      World::getInstance().destroyMolecule(*iter);
+    }
+  }
+
+  // give final box size
+  LOG(0, "Box domain restored to " << World::getInstance().getDomain().getM());
+
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr WorldRepeatBoxAction::performRedo(Action::state_ptr _state){
-  return Action::failure;
+  WorldRepeatBoxState *state = assert_cast<WorldRepeatBoxState*>(_state.get());
+
+  std::vector<molecule *> originalmolecules;
+  for(std::set<molecule *>::const_iterator iter = state->oldmolecules.begin();
+      iter != state->oldmolecules.end();
+      ++iter)
+    originalmolecules.push_back(*iter);
+  repeatMoleculesinDomain(state->params.Repeater, originalmolecules);
+
+  // give final box size
+  LOG(0, "Box domain is again " << World::getInstance().getDomain().getM());
+
+  return Action::state_ptr(_state);
 }
 
 bool WorldRepeatBoxAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool WorldRepeatBoxAction::shouldUndo() {
-  return false;
+  return true;
 }
 /** =========== end of function ====================== */
Index: src/Actions/WorldAction/RepeatBoxAction.def
===================================================================
--- src/Actions/WorldAction/RepeatBoxAction.def	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/RepeatBoxAction.def	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -8,5 +8,9 @@
 // all includes and forward declarations necessary for non-integral types below
 #include "Actions/Values.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "LinearAlgebra/Vector.hpp"
+#include <set>
+
+class molecule;
 
 // i.e. there is an integer with variable name Z that can be found in
@@ -19,6 +23,6 @@
 #define paramreferences (Repeater)
 
-#undef statetypes
-#undef statereferences
+#define statetypes (RealSpaceMatrix)(std::set< molecule *>)
+#define statereferences (olddomain)(oldmolecules)
 
 // some defines for all the names, you may use ACTION, STATE and PARAMS
Index: src/Actions/WorldAction/ScaleBoxAction.cpp
===================================================================
--- src/Actions/WorldAction/ScaleBoxAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/ScaleBoxAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -22,16 +22,16 @@
 #include "atom.hpp"
 #include "CodePatterns/Log.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "LinearAlgebra/Vector.hpp"
-#include "CodePatterns/Verbose.hpp"
 #include "World.hpp"
 #include "Box.hpp"
-#include "LinearAlgebra/RealSpaceMatrix.hpp"
 
 #include <iostream>
 #include <string>
-
-using namespace std;
+#include <vector>
 
 #include "Actions/WorldAction/ScaleBoxAction.hpp"
+
+using namespace MoleCuilder;
 
 // and construct the stuff
@@ -45,17 +45,17 @@
   getParametersfromValueStorage();
 
-  DoLog(1) && (Log() << Verbose(1) << "Scaling all atomic positions by factor." << endl);
+  // scale atoms
   for (int i=0;i<NDIM;i++)
     x[i] = params.Scaler[i];
-  vector<atom*> AllAtoms = World::getInstance().getAllAtoms();
-  for(vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner) {
+  std::vector<atom*> AllAtoms = World::getInstance().getAllAtoms();
+  for(std::vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner) {
     (*AtomRunner)->ScaleAll(x);
   }
 
+  // scale box
   RealSpaceMatrix M = World::getInstance().getDomain().getM();
   RealSpaceMatrix scale;
-
   for (int i=0;i<NDIM;i++) {
-    scale.at(i,i) = x[i];
+    scale.at(i,i) = params.Scaler[i];
   }
   M *= scale;
@@ -65,27 +65,70 @@
   LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
 
-  return Action::success;
+  // create undo state
+  WorldScaleBoxState *UndoState = new WorldScaleBoxState(params);
+
+  return Action::state_ptr(UndoState);
 }
 
 Action::state_ptr WorldScaleBoxAction::performUndo(Action::state_ptr _state) {
-//  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
+  WorldScaleBoxState *state = assert_cast<WorldScaleBoxState*>(_state.get());
 
-  return Action::failure;
-//  string newName = state->mol->getName();
-//  state->mol->setName(state->lastName);
-//
-//  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
+  // scale back atoms
+  double x[NDIM];
+  for (int i=0;i<NDIM;i++)
+    x[i] = 1./state->params.Scaler[i];
+  vector<atom*> AllAtoms = World::getInstance().getAllAtoms();
+  for(vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner) {
+    (*AtomRunner)->ScaleAll(x);
+  }
+
+  // scale back box
+  RealSpaceMatrix M = World::getInstance().getDomain().getM();
+  RealSpaceMatrix scale;
+  for (int i=0;i<NDIM;i++) {
+    scale.at(i,i) = 1./state->params.Scaler[i];
+  }
+  M *= scale;
+  World::getInstance().setDomain(M);
+
+  // give final box size
+  LOG(0, "Box domain restored to " << World::getInstance().getDomain().getM());
+
+  return Action::state_ptr(_state);
 }
 
 Action::state_ptr WorldScaleBoxAction::performRedo(Action::state_ptr _state){
-  return Action::failure;
+  WorldScaleBoxState *state = assert_cast<WorldScaleBoxState*>(_state.get());
+
+  // scale atoms
+  double x[NDIM];
+  for (int i=0;i<NDIM;i++)
+    x[i] = state->params.Scaler[i];
+  vector<atom*> AllAtoms = World::getInstance().getAllAtoms();
+  for(vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner) {
+    (*AtomRunner)->ScaleAll(x);
+  }
+
+  // scale box
+  RealSpaceMatrix M = World::getInstance().getDomain().getM();
+  RealSpaceMatrix scale;
+  for (int i=0;i<NDIM;i++) {
+    scale.at(i,i) = state->params.Scaler[i];
+  }
+  M *= scale;
+  World::getInstance().setDomain(M);
+
+  // give final box size
+  LOG(0, "Box domain is again " << World::getInstance().getDomain().getM());
+
+  return Action::state_ptr(_state);
 }
 
 bool WorldScaleBoxAction::canUndo() {
-  return false;
+  return true;
 }
 
 bool WorldScaleBoxAction::shouldUndo() {
-  return false;
+  return true;
 }
 /** =========== end of function ====================== */
Index: src/Actions/WorldAction/SetDefaultNameAction.cpp
===================================================================
--- src/Actions/WorldAction/SetDefaultNameAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/SetDefaultNameAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,7 +27,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/WorldAction/SetDefaultNameAction.hpp"
 
-#include "Actions/WorldAction/SetDefaultNameAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/WorldAction/SetWorldTimeAction.cpp
===================================================================
--- src/Actions/WorldAction/SetWorldTimeAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/WorldAction/SetWorldTimeAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,7 +27,7 @@
 #include <string>
 
-using namespace std;
+#include "Actions/WorldAction/SetWorldTimeAction.hpp"
 
-#include "Actions/WorldAction/SetWorldTimeAction.hpp"
+using namespace MoleCuilder;
 
 // and construct the stuff
Index: src/Actions/unittests/ActionRegistryUnitTest.cpp
===================================================================
--- src/Actions/unittests/ActionRegistryUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/unittests/ActionRegistryUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,4 +30,6 @@
 #include "Actions/OptionRegistry.hpp"
 #include "Actions/OptionTrait.hpp"
+
+using namespace MoleCuilder;
 
 #ifdef HAVE_TESTRUNNER
Index: src/Actions/unittests/ActionSequenceUnitTest.cpp
===================================================================
--- src/Actions/unittests/ActionSequenceUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/unittests/ActionSequenceUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,4 +30,6 @@
 
 #include "stubs/DummyUI.hpp"
+
+using namespace MoleCuilder;
 
 #ifdef HAVE_TESTRUNNER
Index: src/Actions/unittests/ActionSequenceUnitTest.hpp
===================================================================
--- src/Actions/unittests/ActionSequenceUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/unittests/ActionSequenceUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -17,5 +17,8 @@
 #include <cppunit/extensions/HelperMacros.h>
 
-class Action;
+namespace MoleCuilder {
+  class Action;
+}
+
 class wasCalledActionStub;
 
@@ -37,8 +40,8 @@
 
 private:
-  Action *positive1;
-  Action *positive2;
-  Action *negative1;
-  Action *negative2;
+  MoleCuilder::Action *positive1;
+  MoleCuilder::Action *positive2;
+  MoleCuilder::Action *negative1;
+  MoleCuilder::Action *negative2;
   wasCalledActionStub* shouldCall1;
   wasCalledActionStub* shouldCall2;
Index: src/Actions/unittests/AtomsCalculationUnitTest.cpp
===================================================================
--- src/Actions/unittests/AtomsCalculationUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/unittests/AtomsCalculationUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -36,4 +36,6 @@
 #include "World_calculations.hpp"
 #include "atom.hpp"
+
+using namespace MoleCuilder;
 
 #ifdef HAVE_TESTRUNNER
Index: src/Actions/unittests/Makefile.am
===================================================================
--- src/Actions/unittests/Makefile.am	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/unittests/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,4 +27,6 @@
 	../libMolecuilderUI.la
 
+# note that DummyUI inherits Dialog which depends on boost/file_system ...
+
 ActionRegistryUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
 	../Actions/unittests/ActionRegistryUnitTest.cpp \
@@ -36,5 +38,8 @@
 	../Actions/unittests/ActionSequenceUnitTest.hpp \
 	../Actions/unittests/stubs/DummyUI.hpp
-ActionSequenceUnitTest_LDADD = ${ACTIONLIBS}
+ActionSequenceUnitTest_LDADD = \
+	${ACTIONLIBS} \
+	$(BOOST_FILESYSTEM_LDFLAGS) $(BOOST_FILESYSTEM_LIBS) \
+	$(BOOST_SYSTEM_LDFLAGS) $(BOOST_SYSTEM_LIBS)
 
 AtomsCalculationUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
@@ -47,5 +52,8 @@
 	../Actions/unittests/ManipulateAtomsUnitTest.hpp \
 	../Actions/unittests/stubs/DummyUI.hpp
-ManipulateAtomsUnitTest_LDADD = ${ACTIONLIBS}
+ManipulateAtomsUnitTest_LDADD = \
+	${ACTIONLIBS} \
+	$(BOOST_FILESYSTEM_LDFLAGS) $(BOOST_FILESYSTEM_LIBS) \
+	$(BOOST_SYSTEM_LDFLAGS) $(BOOST_SYSTEM_LIBS)
 
 
Index: src/Actions/unittests/ManipulateAtomsUnitTest.cpp
===================================================================
--- src/Actions/unittests/ManipulateAtomsUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/unittests/ManipulateAtomsUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -37,4 +37,6 @@
 
 #include "ManipulateAtomsUnitTest.hpp"
+
+using namespace MoleCuilder;
 
 #ifdef HAVE_TESTRUNNER
Index: src/Actions/unittests/stubs/DummyUI.hpp
===================================================================
--- src/Actions/unittests/stubs/DummyUI.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Actions/unittests/stubs/DummyUI.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,4 +27,6 @@
   virtual void queryInt(const char *, std::string = ""){}
   virtual void queryInts(const char *, std::string = ""){}
+  virtual void queryUnsignedInt(const char *, std::string = ""){}
+  virtual void queryUnsignedInts(const char *, std::string = ""){}
   virtual void queryString(const char*, std::string = ""){}
   virtual void queryStrings(const char*, std::string = ""){}
Index: src/Analysis/Makefile.am
===================================================================
--- src/Analysis/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Analysis/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,52 @@
+# PLEASE adhere to the alphabetical ordering in this Makefile!
+# Also indentation by a single tab
+
+ANALYSISSOURCE = \
+	Analysis/analysis_bonds.cpp \
+	Analysis/analysis_correlation.cpp
+				  
+ANALYSISHEADER = \
+	Analysis/analysis_bonds.hpp \
+	Analysis/analysis_correlation.hpp
+
+
+noinst_LTLIBRARIES += libMolecuilderAnalysis.la
+libMolecuilderAnalysis_la_includedir = $(includedir)/MoleCuilder/Analysis/
+
+nobase_libMolecuilderAnalysis_la_include_HEADERS = ${ANALYSISHEADER}
+
+## Define the source file list for the "libexample-@MOLECUILDER_API_VERSION@.la"
+## target.  Note that @MOLECUILDER_API_VERSION@ is not interpreted by Automake and
+## will therefore be treated as if it were literally part of the target name,
+## and the variable name derived from that.
+## The file extension .cc is recognized by Automake, and makes it produce
+## rules which invoke the C++ compiler to produce a libtool object file (.lo)
+## from each source file.  Note that it is not necessary to list header files
+## which are already listed elsewhere in a _HEADERS variable assignment.
+libMolecuilderAnalysis_la_SOURCES = ${ANALYSISSOURCE}
+
+## Instruct libtool to include ABI version information in the generated shared
+## library file (.so).  The library ABI version is defined in configure.ac, so
+## that all version information is kept in one place.
+libMolecuilderAnalysis_la_LDFLAGS = -version-info $(MOLECUILDER_SO_VERSION)
+
+## The generated configuration header is installed in its own subdirectory of
+## $(libdir).  The reason for this is that the configuration information put
+## into this header file describes the target platform the installed library
+## has been built for.  Thus the file must not be installed into a location
+## intended for architecture-independent files, as defined by the Filesystem
+## Hierarchy Standard (FHS).
+## The nodist_ prefix instructs Automake to not generate rules for including
+## the listed files in the distribution on 'make dist'.  Files that are listed
+## in _HEADERS variables are normally included in the distribution, but the
+## configuration header file is generated at configure time and should not be
+## shipped with the source tarball.
+#libMolecuilderAnalysis_libincludedir = $(libdir)/MoleCuilder/include
+#nodist_libMolecuilderAnalysis_libinclude_HEADERS = $(top_builddir)/libmolecuilder_config.h
+
+## Install the generated pkg-config file (.pc) into the expected location for
+## architecture-dependent package configuration information.  Occasionally,
+## pkg-config files are also used for architecture-independent data packages,
+## in which case the correct install location would be $(datadir)/pkgconfig.
+#pkgconfigdir = $(libdir)/pkgconfig
+#pkgconfig_DATA = $(top_builddir)/MoleCuilder.pc
Index: src/Analysis/analysis_bonds.cpp
===================================================================
--- src/Analysis/analysis_bonds.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Analysis/analysis_bonds.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,299 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * analysis_bonds.cpp
+ *
+ *  Created on: Nov 7, 2009
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "analysis_bonds.hpp"
+#include "atom.hpp"
+#include "Bond/bond.hpp"
+#include "Element/element.hpp"
+#include "CodePatterns/Info.hpp"
+#include "CodePatterns/Verbose.hpp"
+#include "CodePatterns/Log.hpp"
+#include "molecule.hpp"
+
+/** Calculates the min, mean and maximum bond counts for the given molecule.
+ * \param *mol molecule with atoms and atom::ListOfBonds
+ * \param &Min minimum count on return
+ * \param &Mean mean count on return
+ * \param &Max maximum count on return
+ */
+void GetMaxMinMeanBondCount(const molecule * const mol, double &Min, double &Mean, double &Max)
+{
+  Min = 2e+6;
+  Max = -2e+5;
+  Mean = 0.;
+
+  int AtomCount = 0;
+  for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
+    const BondList& ListOfBonds = (*iter)->getListOfBonds();
+    const int count = ListOfBonds.size();
+    if (Max < count)
+      Max = count;
+    if (Min > count)
+      Min = count;
+    Mean += count;
+    AtomCount++;
+  }
+  if (((int)Mean % 2) != 0)
+    DoeLog(1) && (eLog()<< Verbose(1) << "Something is wrong with the bond structure, the number of bonds is not even!" << endl);
+  Mean /= (double)AtomCount;
+};
+
+/** Calculates the min and max bond distance of all atoms of two given elements.
+ * \param *mol molecule with atoms
+ * \param *type1 one element
+ * \param *type2 other element
+ * \param &Min minimum distance on return, 0 if no bond between the two elements
+ * \param &Mean mean distance (i.e. sum of distance for matching element pairs, divided by number) on return, 0 if no bond between the two elements
+ * \param &Max maximum distance on return, 0 if no bond between the two elements
+ */
+void MinMeanMaxBondDistanceBetweenElements(const molecule *mol, const element *type1, const element *type2, double &Min, double &Mean, double &Max)
+{
+  Min = 2e+6;
+  Mean = 0.;
+  Max = -2e+6;
+
+  int AtomNo = 0;
+  for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
+    if ((*iter)->getType() == type1) {
+      const BondList& ListOfBonds = (*iter)->getListOfBonds();
+      for (BondList::const_iterator BondRunner = ListOfBonds.begin();
+          BondRunner != ListOfBonds.end();
+          BondRunner++)
+        if ((*BondRunner)->GetOtherAtom((*iter))->getType() == type2) {
+          const double distance = (*BondRunner)->GetDistanceSquared();
+          if (Min > distance)
+            Min = distance;
+          if (Max < distance)
+            Max = distance;
+          Mean += sqrt(distance);
+          AtomNo++;
+        }
+    }
+  }
+  if (Max < 0) {
+    Max = Min = 0.;
+  } else {
+    Max = sqrt(Max);
+    Min = sqrt(Min);
+    Mean = Mean/(double)AtomNo;
+  }
+};
+
+/** Calculate the angle between \a *first and \a *origin and \a *second and \a *origin.
+ * \param *first first Vector
+ * \param *origin origin of angle taking
+ * \param *second second Vector
+ * \return angle between \a *first and \a *second, both relative to origin at \a *origin.
+ */
+double CalculateAngle(const Vector &first, const Vector &central, const Vector &second)
+{
+  Vector OHBond;
+  Vector OOBond;
+
+  OHBond = first - central;
+  OOBond = second - central;
+  const double angle = OHBond.Angle(OOBond);
+  return angle;
+};
+
+/** Checks whether the angle between \a *Oxygen and \a *Hydrogen and \a *Oxygen and \a *OtherOxygen is less than 30 degrees.
+ * Note that distance criterion is not checked.
+ * \param *Oxygen first oxygen atom, bonded to \a *Hydrogen
+ * \param *Hydrogen hydrogen bonded to \a *Oxygen
+ * \param *OtherOxygen other oxygen atom
+ * \return true - angle criteria fulfilled, false - criteria not fulfilled, angle greater than 30 degrees.
+ */
+bool CheckHydrogenBridgeBondAngle(atom *Oxygen, atom *Hydrogen, atom *OtherOxygen)
+{
+  Info FunctionInfo(__func__);
+
+  // check angle
+  if (CalculateAngle(Hydrogen->getPosition(), Oxygen->getPosition(), OtherOxygen->getPosition()) < M_PI*(30./180.)) {
+    return true;
+  } else {
+    return false;
+  }
+};
+
+/** Counts the number of hydrogen bridge bonds.
+ * With \a *InterfaceElement an extra element can be specified that identifies some boundary.
+ * Then, counting is for the h-bridges that connect to interface only.
+ * \param *molecules molecules to count bonds
+ * \param *InterfaceElement or NULL
+ * \param *Interface2Element or NULL
+ */
+int CountHydrogenBridgeBonds(MoleculeListClass *molecules, const element * InterfaceElement = NULL, const element * Interface2Element = NULL)
+{
+  int count = 0;
+  int OtherHydrogens = 0;
+  double Otherangle = 0.;
+  bool InterfaceFlag = false;
+  bool Interface2Flag = false;
+  bool OtherHydrogenFlag = true;
+  for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin();MolWalker != molecules->ListOfMolecules.end(); ++MolWalker) {
+    molecule::iterator Walker = (*MolWalker)->begin();
+    for(;Walker!=(*MolWalker)->end();++Walker){
+      for (MoleculeList::const_iterator MolRunner = molecules->ListOfMolecules.begin();MolRunner != molecules->ListOfMolecules.end(); ++MolRunner) {
+        molecule::iterator Runner = (*MolRunner)->begin();
+        for(;Runner!=(*MolRunner)->end();++Runner){
+          if (((*Walker)->getType()->getAtomicNumber()  == 8) && ((*Runner)->getType()->getAtomicNumber()  == 8)) {
+            // check distance
+            const double distance = (*Runner)->DistanceSquared(*(*Walker));
+            if ((distance > MYEPSILON) && (distance < HBRIDGEDISTANCE*HBRIDGEDISTANCE)) { // distance >0 means  different atoms
+              // on other atom(Runner) we check for bond to interface element and
+              // check that O-O line is not in between the shanks of the two connected hydrogens (Otherangle > 104.5)
+              OtherHydrogenFlag = true;
+              Otherangle = 0.;
+              OtherHydrogens = 0;
+              InterfaceFlag = (InterfaceElement == NULL);
+              Interface2Flag = (Interface2Element == NULL);
+              const BondList& ListOfBonds = (*Runner)->getListOfBonds();
+              for (BondList::const_iterator BondRunner = ListOfBonds.begin();
+                  BondRunner != ListOfBonds.end();
+                  BondRunner++) {
+                atom * const OtherAtom = (*BondRunner)->GetOtherAtom(*Runner);
+                // if hydrogen, check angle to be greater(!) than 30 degrees
+                if (OtherAtom->getType()->getAtomicNumber() == 1) {
+                  const double angle = CalculateAngle(OtherAtom->getPosition(), (*Runner)->getPosition(), (*Walker)->getPosition());
+                  OtherHydrogenFlag = OtherHydrogenFlag && (angle > M_PI*(30./180.) + MYEPSILON);
+                  Otherangle += angle;
+                  OtherHydrogens++;
+                }
+                InterfaceFlag = InterfaceFlag || (OtherAtom->getType() == InterfaceElement);
+                Interface2Flag = Interface2Flag || (OtherAtom->getType() == Interface2Element);
+              }
+              DoLog(1) && (Log() << Verbose(1) << "Otherangle is " << Otherangle << " for " << OtherHydrogens << " hydrogens." << endl);
+              switch (OtherHydrogens) {
+                case 0:
+                case 1:
+                  break;
+                case 2:
+                  OtherHydrogenFlag = OtherHydrogenFlag && (Otherangle > M_PI*(104.5/180.) + MYEPSILON);
+                  break;
+                default: // 3 or more hydrogens ...
+                  OtherHydrogenFlag = false;
+                  break;
+              }
+              if (InterfaceFlag && Interface2Flag && OtherHydrogenFlag) {
+                // on this element (Walker) we check for bond to hydrogen, i.e. part of water molecule
+                const BondList& ListOfBonds = (*Walker)->getListOfBonds();
+                for (BondList::const_iterator BondRunner = ListOfBonds.begin();
+                    BondRunner != ListOfBonds.end();
+                    BondRunner++) {
+                  atom * const OtherAtom = (*BondRunner)->GetOtherAtom(*Walker);
+                  if (OtherAtom->getType()->getAtomicNumber() == 1) {
+                    // check angle
+                    if (CheckHydrogenBridgeBondAngle(*Walker, OtherAtom, *Runner)) {
+                      DoLog(1) && (Log() << Verbose(1) << (*Walker)->getName() << ", " << OtherAtom->getName() << " and " << (*Runner)->getName() << " has a hydrogen bridge bond with distance " << sqrt(distance) << " and angle " << CalculateAngle(OtherAtom->getPosition(), (*Walker)->getPosition(), (*Runner)->getPosition())*(180./M_PI) << "." << endl);
+                      count++;
+                      break;
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  }
+  return count;
+}
+
+/** Counts the number of bonds between two given elements.
+ * \param *molecules list of molecules with all atoms
+ * \param *first pointer to first element
+ * \param *second pointer to second element
+ * \return number of found bonds (\a *first-\a *second)
+ */
+int CountBondsOfTwo(MoleculeListClass * const molecules, const element * const first, const element * const second)
+{
+  int count = 0;
+
+  for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin();MolWalker != molecules->ListOfMolecules.end(); MolWalker++) {
+    molecule::iterator Walker = (*MolWalker)->begin();
+    for(;Walker!=(*MolWalker)->end();++Walker){
+      atom * theAtom = *Walker;
+      if ((theAtom->getType() == first) || (theAtom->getType() == second)) {  // first element matches
+        const BondList& ListOfBonds = theAtom->getListOfBonds();
+        for (BondList::const_iterator BondRunner = ListOfBonds.begin();
+            BondRunner != ListOfBonds.end();
+            BondRunner++) {
+          atom * const OtherAtom = (*BondRunner)->GetOtherAtom(theAtom);
+          if (((OtherAtom->getType() == first) || (OtherAtom->getType() == second)) && (theAtom->getNr() < OtherAtom->getNr())) {
+            count++;
+            DoLog(1) && (Log() << Verbose(1) << *first << "-" << *second << " bond found between " << *Walker << " and " << *OtherAtom << "." << endl);
+          }
+        }
+      }
+    }
+  }
+  return count;
+};
+
+/** Counts the number of bonds between three given elements.
+ * Note that we do not look for arbitrary sequence of given bonds, but \a *second will be the central atom and we check
+ * whether it has bonds to both \a *first and \a *third.
+ * \param *molecules list of molecules with all atoms
+ * \param *first pointer to first element
+ * \param *second pointer to second element
+ * \param *third pointer to third element
+ * \return number of found bonds (\a *first-\a *second-\a *third, \a *third-\a *second-\a *first, respectively)
+ */
+int CountBondsOfThree(MoleculeListClass * const molecules, const element * const first, const element * const second, const element * const third)
+{
+  int count = 0;
+  bool MatchFlag[2];
+  bool result = false;
+  const element * ElementArray[2];
+  ElementArray[0] = first;
+  ElementArray[1] = third;
+
+  for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin();MolWalker != molecules->ListOfMolecules.end(); MolWalker++) {
+    molecule::iterator Walker = (*MolWalker)->begin();
+    for(;Walker!=(*MolWalker)->end();++Walker){
+      atom *theAtom = *Walker;
+      if (theAtom->getType() == second) {  // first element matches
+        for (int i=0;i<2;i++)
+          MatchFlag[i] = false;
+        const BondList& ListOfBonds = theAtom->getListOfBonds();
+        for (BondList::const_iterator BondRunner = ListOfBonds.begin();
+            BondRunner != ListOfBonds.end();
+            BondRunner++) {
+          atom * const OtherAtom = (*BondRunner)->GetOtherAtom(theAtom);
+          for (int i=0;i<2;i++)
+            if ((!MatchFlag[i]) && (OtherAtom->getType() == ElementArray[i])) {
+              MatchFlag[i] = true;
+              break;  // each bonding atom can match at most one element we are looking for
+            }
+        }
+        result = true;
+        for (int i=0;i<2;i++) // gather results
+          result = result && MatchFlag[i];
+        if (result) { // check results
+          count++;
+          DoLog(1) && (Log() << Verbose(1) << *first << "-" << *second << "-" << *third << " bond found at " << *Walker << "." << endl);
+        }
+      }
+    }
+  }
+  return count;
+};
Index: src/Analysis/analysis_bonds.hpp
===================================================================
--- src/Analysis/analysis_bonds.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Analysis/analysis_bonds.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,39 @@
+/*
+ * analysis_bonds.hpp
+ *
+ *  Created on: Nov 7, 2009
+ *      Author: heber
+ */
+
+#ifndef ANALYSIS_BONDS_HPP_
+#define ANALYSIS_BONDS_HPP_
+
+using namespace std;
+
+/*********************************************** includes ***********************************/
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+/*********************************************** defines ***********************************/
+
+const double HBRIDGEDISTANCE=3.5;   //!< HBridge distance from PCCP Vol 10. 4802-4813
+
+/****************************************** forward declarations *****************************/
+
+class element;
+class MoleculeListClass;
+class molecule;
+
+/********************************************** declarations *******************************/
+
+void GetMaxMinMeanBondCount(const molecule * const mol, double &Min, double &Mean, double &Max);
+void MinMeanMaxBondDistanceBetweenElements(const molecule *mol, const element *type1, const element *type2, double &Min, double &Mean, double &Max);
+
+int CountHydrogenBridgeBonds(MoleculeListClass * const molecules, const element * InterfaceElement, const element * Interface2Element);
+int CountBondsOfTwo(MoleculeListClass * const molecules, const element * const first, const element * const second);
+int CountBondsOfThree(MoleculeListClass * const molecules, const element * const first, const element * const second, const element * const third);
+
+#endif /* ANALYSIS_BONDS_HPP_ */
Index: src/Analysis/analysis_correlation.cpp
===================================================================
--- src/Analysis/analysis_correlation.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Analysis/analysis_correlation.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,577 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * analysis.cpp
+ *
+ *  Created on: Oct 13, 2009
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <iostream>
+#include <iomanip>
+
+#include "atom.hpp"
+#include "Bond/bond.hpp"
+#include "Tesselation/BoundaryTriangleSet.hpp"
+#include "Box.hpp"
+#include "Element/element.hpp"
+#include "CodePatterns/Info.hpp"
+#include "CodePatterns/Log.hpp"
+#include "Formula.hpp"
+#include "molecule.hpp"
+#include "Tesselation/tesselation.hpp"
+#include "Tesselation/tesselationhelpers.hpp"
+#include "Tesselation/triangleintersectionlist.hpp"
+#include "World.hpp"
+#include "LinearAlgebra/Vector.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
+#include "CodePatterns/Verbose.hpp"
+#include "World.hpp"
+#include "Box.hpp"
+
+#include "analysis_correlation.hpp"
+
+/** Calculates the dipole vector of a given atomSet.
+ *
+ *  Note that we use the following procedure as rule of thumb:
+ *   -# go through every bond of the atom
+ *   -# calculate the difference of electronegativities \f$\Delta\mathrm{EN}\f$
+ *   -# if \f$\Delta\mathrm{EN} > 0.5\f$, we align the bond vector in direction of the more negative element
+ *   -# sum up all vectors
+ *   -# finally, divide by the number of summed vectors
+ *
+ * @param atomsbegin begin iterator of atomSet
+ * @param atomsend end iterator of atomset
+ * @return dipole vector
+ */
+Vector getDipole(molecule::const_iterator atomsbegin, molecule::const_iterator atomsend)
+{
+  Vector DipoleVector;
+  size_t SumOfVectors = 0;
+  // go through all atoms
+  for (molecule::const_iterator atomiter = atomsbegin;
+      atomiter != atomsend;
+      ++atomiter) {
+    // go through all bonds
+    const BondList& ListOfBonds = (*atomiter)->getListOfBonds();
+    for (BondList::const_iterator bonditer = ListOfBonds.begin();
+        bonditer != ListOfBonds.end();
+        ++bonditer) {
+      const atom * Otheratom = (*bonditer)->GetOtherAtom(*atomiter);
+      if (Otheratom->getId() > (*atomiter)->getId()) {
+        const double DeltaEN = (*atomiter)->getType()->getElectronegativity()
+            -Otheratom->getType()->getElectronegativity();
+        Vector BondDipoleVector = (*atomiter)->getPosition() - Otheratom->getPosition();
+        // DeltaEN is always positive, gives correct orientation of vector
+        BondDipoleVector.Normalize();
+        BondDipoleVector *= DeltaEN;
+        DipoleVector += BondDipoleVector;
+        SumOfVectors++;
+      }
+    }
+  }
+  DipoleVector *= 1./(double)SumOfVectors;
+  DoLog(1) && (Log() << Verbose(1) << "Resulting dipole vector is " << DipoleVector << std::endl);
+
+  return DipoleVector;
+};
+
+/** Calculates the dipole angular correlation for given molecule type.
+ * Note given element order is unimportant (i.e. g(Si, O) === g(O, Si))
+ * Angles are given in degrees.
+ * \param *molecules vector of molecules
+ * \return Map of doubles with values the pair of the two atoms.
+ */
+DipoleAngularCorrelationMap *DipoleAngularCorrelation(std::vector<molecule *> &molecules)
+{
+  Info FunctionInfo(__func__);
+  DipoleAngularCorrelationMap *outmap = new DipoleAngularCorrelationMap;
+//  double distance = 0.;
+//  Box &domain = World::getInstance().getDomain();
+//
+  if (molecules.empty()) {
+    DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
+    return outmap;
+  }
+
+  outmap = new DipoleAngularCorrelationMap;
+  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin();
+      MolWalker != molecules.end(); ++MolWalker) {
+    DoLog(2) && (Log()<< Verbose(2) << "Current molecule is "
+        << (*MolWalker)->getId() << "." << endl);
+    const Vector Dipole = getDipole((*MolWalker)->begin(), (*MolWalker)->end());
+    std::vector<molecule *>::const_iterator MolOtherWalker = MolWalker;
+    for (++MolOtherWalker;
+        MolOtherWalker != molecules.end();
+        ++MolOtherWalker) {
+      DoLog(2) && (Log() << Verbose(2) << "Current other molecule is "
+          << (*MolOtherWalker)->getId() << "." << endl);
+      const Vector OtherDipole = getDipole((*MolOtherWalker)->begin(), (*MolOtherWalker)->end());
+      const double angle = Dipole.Angle(OtherDipole) * (180./M_PI);
+      DoLog(1) && (Log() << Verbose(1) << "Angle is " << angle << "." << endl);
+      outmap->insert ( make_pair (angle, make_pair ((*MolWalker), (*MolOtherWalker)) ) );
+    }
+  }
+  return outmap;
+};
+
+
+/** Calculates the pair correlation between given elements.
+ * Note given element order is unimportant (i.e. g(Si, O) === g(O, Si))
+ * \param *molecules vector of molecules
+ * \param &elements vector of elements to correlate
+ * \return Map of doubles with values the pair of the two atoms.
+ */
+PairCorrelationMap *PairCorrelation(std::vector<molecule *> &molecules, const std::vector<const element *> &elements)
+{
+  Info FunctionInfo(__func__);
+  PairCorrelationMap *outmap = new PairCorrelationMap;
+  double distance = 0.;
+  Box &domain = World::getInstance().getDomain();
+
+  if (molecules.empty()) {
+    DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
+    return outmap;
+  }
+  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++)
+    (*MolWalker)->doCountAtoms();
+
+  // create all possible pairs of elements
+  set <pair<const element *,const element *> > PairsOfElements;
+  if (elements.size() >= 2) {
+    for (vector<const element *>::const_iterator type1 = elements.begin(); type1 != elements.end(); ++type1)
+      for (vector<const element *>::const_iterator type2 = elements.begin(); type2 != elements.end(); ++type2)
+        if (type1 != type2) {
+          PairsOfElements.insert( make_pair(*type1,*type2) );
+          DoLog(1) && (Log() << Verbose(1) << "Creating element pair " << *(*type1) << " and " << *(*type2) << "." << endl);
+        }
+  } else if (elements.size() == 1) { // one to all are valid
+    const element *elemental = *elements.begin();
+    PairsOfElements.insert( pair<const element *,const element*>(elemental,0) );
+    PairsOfElements.insert( pair<const element *,const element*>(0,elemental) );
+  } else { // all elements valid
+    PairsOfElements.insert( pair<element *, element*>((element *)NULL, (element *)NULL) );
+  }
+
+  outmap = new PairCorrelationMap;
+  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++){
+    DoLog(2) && (Log()<< Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
+    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
+      DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
+      for (std::vector<molecule *>::const_iterator MolOtherWalker = MolWalker; MolOtherWalker != molecules.end(); MolOtherWalker++){
+        DoLog(2) && (Log() << Verbose(2) << "Current other molecule is " << *MolOtherWalker << "." << endl);
+        for (molecule::const_iterator runner = (*MolOtherWalker)->begin(); runner != (*MolOtherWalker)->end(); ++runner) {
+          DoLog(3) && (Log() << Verbose(3) << "Current otheratom is " << **runner << "." << endl);
+          if ((*iter)->getId() < (*runner)->getId()){
+            for (set <pair<const element *, const element *> >::iterator PairRunner = PairsOfElements.begin(); PairRunner != PairsOfElements.end(); ++PairRunner)
+              if ((PairRunner->first == (**iter).getType()) && (PairRunner->second == (**runner).getType())) {
+                distance = domain.periodicDistance((*iter)->getPosition(),(*runner)->getPosition());
+                //Log() << Verbose(1) <<"Inserting " << *(*iter) << " and " << *(*runner) << endl;
+                outmap->insert ( pair<double, pair <atom *, atom*> > (distance, pair<atom *, atom*> ((*iter), (*runner)) ) );
+              }
+          }
+        }
+      }
+    }
+  }
+  return outmap;
+};
+
+/** Calculates the pair correlation between given elements.
+ * Note given element order is unimportant (i.e. g(Si, O) === g(O, Si))
+ * \param *molecules list of molecules structure
+ * \param &elements vector of elements to correlate
+ * \param ranges[NDIM] interval boundaries for the periodic images to scan also
+ * \return Map of doubles with values the pair of the two atoms.
+ */
+PairCorrelationMap *PeriodicPairCorrelation(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const int ranges[NDIM] )
+{
+  Info FunctionInfo(__func__);
+  PairCorrelationMap *outmap = new PairCorrelationMap;
+  double distance = 0.;
+  int n[NDIM];
+  Vector checkX;
+  Vector periodicX;
+  int Othern[NDIM];
+  Vector checkOtherX;
+  Vector periodicOtherX;
+
+  if (molecules.empty()) {
+    DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
+    return outmap;
+  }
+  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++)
+    (*MolWalker)->doCountAtoms();
+
+  // create all possible pairs of elements
+  set <pair<const element *,const element *> > PairsOfElements;
+  if (elements.size() >= 2) {
+    for (vector<const element *>::const_iterator type1 = elements.begin(); type1 != elements.end(); ++type1)
+      for (vector<const element *>::const_iterator type2 = elements.begin(); type2 != elements.end(); ++type2)
+        if (type1 != type2) {
+          PairsOfElements.insert( make_pair(*type1,*type2) );
+          DoLog(1) && (Log() << Verbose(1) << "Creating element pair " << *(*type1) << " and " << *(*type2) << "." << endl);
+        }
+  } else if (elements.size() == 1) { // one to all are valid
+    const element *elemental = *elements.begin();
+    PairsOfElements.insert( pair<const element *,const element*>(elemental,0) );
+    PairsOfElements.insert( pair<const element *,const element*>(0,elemental) );
+  } else { // all elements valid
+    PairsOfElements.insert( pair<element *, element*>((element *)NULL, (element *)NULL) );
+  }
+
+  outmap = new PairCorrelationMap;
+  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++){
+    RealSpaceMatrix FullMatrix = World::getInstance().getDomain().getM();
+    RealSpaceMatrix FullInverseMatrix = World::getInstance().getDomain().getMinv();
+    DoLog(2) && (Log()<< Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
+    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
+      DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
+      periodicX = FullInverseMatrix * ((*iter)->getPosition()); // x now in [0,1)^3
+      // go through every range in xyz and get distance
+      for (n[0]=-ranges[0]; n[0] <= ranges[0]; n[0]++)
+        for (n[1]=-ranges[1]; n[1] <= ranges[1]; n[1]++)
+          for (n[2]=-ranges[2]; n[2] <= ranges[2]; n[2]++) {
+            checkX = FullMatrix * (Vector(n[0], n[1], n[2]) + periodicX);
+            for (std::vector<molecule *>::const_iterator MolOtherWalker = MolWalker; MolOtherWalker != molecules.end(); MolOtherWalker++){
+                DoLog(2) && (Log() << Verbose(2) << "Current other molecule is " << *MolOtherWalker << "." << endl);
+                for (molecule::const_iterator runner = (*MolOtherWalker)->begin(); runner != (*MolOtherWalker)->end(); ++runner) {
+                  DoLog(3) && (Log() << Verbose(3) << "Current otheratom is " << **runner << "." << endl);
+                  if ((*iter)->getId() < (*runner)->getId()){
+                    for (set <pair<const element *,const element *> >::iterator PairRunner = PairsOfElements.begin(); PairRunner != PairsOfElements.end(); ++PairRunner)
+                      if ((PairRunner->first == (**iter).getType()) && (PairRunner->second == (**runner).getType())) {
+                        periodicOtherX = FullInverseMatrix * ((*runner)->getPosition()); // x now in [0,1)^3
+                        // go through every range in xyz and get distance
+                        for (Othern[0]=-ranges[0]; Othern[0] <= ranges[0]; Othern[0]++)
+                          for (Othern[1]=-ranges[1]; Othern[1] <= ranges[1]; Othern[1]++)
+                            for (Othern[2]=-ranges[2]; Othern[2] <= ranges[2]; Othern[2]++) {
+                              checkOtherX = FullMatrix * (Vector(Othern[0], Othern[1], Othern[2]) + periodicOtherX);
+                              distance = checkX.distance(checkOtherX);
+                              //Log() << Verbose(1) <<"Inserting " << *(*iter) << " and " << *(*runner) << endl;
+                              outmap->insert ( pair<double, pair <atom *, atom*> > (distance, pair<atom *, atom*> ((*iter), (*runner)) ) );
+                            }
+                      }
+                    }
+                  }
+                }
+      }
+    }
+  }
+
+  return outmap;
+};
+
+/** Calculates the distance (pair) correlation between a given element and a point.
+ * \param *molecules list of molecules structure
+ * \param &elements vector of elements to correlate with point
+ * \param *point vector to the correlation point
+ * \return Map of dobules with values as pairs of atom and the vector
+ */
+CorrelationToPointMap *CorrelationToPoint(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Vector *point )
+{
+  Info FunctionInfo(__func__);
+  CorrelationToPointMap *outmap = new CorrelationToPointMap;
+  double distance = 0.;
+  Box &domain = World::getInstance().getDomain();
+
+  if (molecules.empty()) {
+    DoLog(1) && (Log() << Verbose(1) <<"No molecule given." << endl);
+    return outmap;
+  }
+  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++)
+    (*MolWalker)->doCountAtoms();
+  outmap = new CorrelationToPointMap;
+  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++) {
+    DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
+    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
+      DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
+      for (vector<const element *>::const_iterator type = elements.begin(); type != elements.end(); ++type)
+        if ((*type == NULL) || ((*iter)->getType() == *type)) {
+          distance = domain.periodicDistance((*iter)->getPosition(),*point);
+          DoLog(4) && (Log() << Verbose(4) << "Current distance is " << distance << "." << endl);
+          outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> ((*iter), point) ) );
+        }
+    }
+  }
+
+  return outmap;
+};
+
+/** Calculates the distance (pair) correlation between a given element, all its periodic images and a point.
+ * \param *molecules list of molecules structure
+ * \param &elements vector of elements to correlate to point
+ * \param *point vector to the correlation point
+ * \param ranges[NDIM] interval boundaries for the periodic images to scan also
+ * \return Map of dobules with values as pairs of atom and the vector
+ */
+CorrelationToPointMap *PeriodicCorrelationToPoint(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Vector *point, const int ranges[NDIM] )
+{
+  Info FunctionInfo(__func__);
+  CorrelationToPointMap *outmap = new CorrelationToPointMap;
+  double distance = 0.;
+  int n[NDIM];
+  Vector periodicX;
+  Vector checkX;
+
+  if (molecules.empty()) {
+    DoLog(1) && (Log() << Verbose(1) <<"No molecule given." << endl);
+    return outmap;
+  }
+  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++)
+    (*MolWalker)->doCountAtoms();
+  outmap = new CorrelationToPointMap;
+  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++) {
+    RealSpaceMatrix FullMatrix = World::getInstance().getDomain().getM();
+    RealSpaceMatrix FullInverseMatrix = World::getInstance().getDomain().getMinv();
+    DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
+    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
+      DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
+      for (vector<const element *>::const_iterator type = elements.begin(); type != elements.end(); ++type)
+        if ((*type == NULL) || ((*iter)->getType() == *type)) {
+          periodicX = FullInverseMatrix * ((*iter)->getPosition()); // x now in [0,1)^3
+          // go through every range in xyz and get distance
+          for (n[0]=-ranges[0]; n[0] <= ranges[0]; n[0]++)
+            for (n[1]=-ranges[1]; n[1] <= ranges[1]; n[1]++)
+              for (n[2]=-ranges[2]; n[2] <= ranges[2]; n[2]++) {
+                checkX = FullMatrix * (Vector(n[0], n[1], n[2]) + periodicX);
+                distance = checkX.distance(*point);
+                DoLog(4) && (Log() << Verbose(4) << "Current distance is " << distance << "." << endl);
+                outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> (*iter, point) ) );
+              }
+        }
+    }
+  }
+
+  return outmap;
+};
+
+/** Calculates the distance (pair) correlation between a given element and a surface.
+ * \param *molecules list of molecules structure
+ * \param &elements vector of elements to correlate to surface
+ * \param *Surface pointer to Tesselation class surface
+ * \param *LC LinkedCell structure to quickly find neighbouring atoms
+ * \return Map of doubles with values as pairs of atom and the BoundaryTriangleSet that's closest
+ */
+CorrelationToSurfaceMap *CorrelationToSurface(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Tesselation * const Surface, const LinkedCell *LC )
+{
+  Info FunctionInfo(__func__);
+  CorrelationToSurfaceMap *outmap = new CorrelationToSurfaceMap;
+  double distance = 0;
+  class BoundaryTriangleSet *triangle = NULL;
+  Vector centroid;
+
+  if ((Surface == NULL) || (LC == NULL) || (molecules.empty())) {
+    DoeLog(1) && (eLog()<< Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl);
+    return outmap;
+  }
+  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++)
+    (*MolWalker)->doCountAtoms();
+  outmap = new CorrelationToSurfaceMap;
+  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++) {
+    DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << (*MolWalker)->name << "." << endl);
+    if ((*MolWalker)->empty())
+      DoLog(2) && (2) && (Log() << Verbose(2) << "\t is empty." << endl);
+    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
+      DoLog(3) && (Log() << Verbose(3) << "\tCurrent atom is " << *(*iter) << "." << endl);
+      for (vector<const element *>::const_iterator type = elements.begin(); type != elements.end(); ++type)
+        if ((*type == NULL) || ((*iter)->getType() == *type)) {
+          TriangleIntersectionList Intersections((*iter)->getPosition(),Surface,LC);
+          distance = Intersections.GetSmallestDistance();
+          triangle = Intersections.GetClosestTriangle();
+          outmap->insert ( pair<double, pair<atom *, BoundaryTriangleSet*> >(distance, pair<atom *, BoundaryTriangleSet*> ((*iter), triangle) ) );
+        }
+    }
+  }
+
+  return outmap;
+};
+
+/** Calculates the distance (pair) correlation between a given element, all its periodic images and and a surface.
+ * Note that we also put all periodic images found in the cells given by [ -ranges[i], ranges[i] ] and i=0,...,NDIM-1.
+ * I.e. We multiply the atom::node with the inverse of the domain matrix, i.e. transform it to \f$[0,0^3\f$, then add per
+ * axis an integer from [ -ranges[i], ranges[i] ] onto it and multiply with the domain matrix to bring it back into
+ * the real space. Then, we Tesselation::FindClosestTriangleToPoint() and DistanceToTrianglePlane().
+ * \param *molecules list of molecules structure
+ * \param &elements vector of elements to correlate to surface
+ * \param *Surface pointer to Tesselation class surface
+ * \param *LC LinkedCell structure to quickly find neighbouring atoms
+ * \param ranges[NDIM] interval boundaries for the periodic images to scan also
+ * \return Map of doubles with values as pairs of atom and the BoundaryTriangleSet that's closest
+ */
+CorrelationToSurfaceMap *PeriodicCorrelationToSurface(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Tesselation * const Surface, const LinkedCell *LC, const int ranges[NDIM] )
+{
+  Info FunctionInfo(__func__);
+  CorrelationToSurfaceMap *outmap = new CorrelationToSurfaceMap;
+  double distance = 0;
+  class BoundaryTriangleSet *triangle = NULL;
+  Vector centroid;
+  int n[NDIM];
+  Vector periodicX;
+  Vector checkX;
+
+  if ((Surface == NULL) || (LC == NULL) || (molecules.empty())) {
+    DoLog(1) && (Log() << Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl);
+    return outmap;
+  }
+  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++)
+    (*MolWalker)->doCountAtoms();
+  outmap = new CorrelationToSurfaceMap;
+  double ShortestDistance = 0.;
+  BoundaryTriangleSet *ShortestTriangle = NULL;
+  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++) {
+    RealSpaceMatrix FullMatrix = World::getInstance().getDomain().getM();
+    RealSpaceMatrix FullInverseMatrix = World::getInstance().getDomain().getMinv();
+    DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
+    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
+      DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
+      for (vector<const element *>::const_iterator type = elements.begin(); type != elements.end(); ++type)
+        if ((*type == NULL) || ((*iter)->getType() == *type)) {
+          periodicX = FullInverseMatrix * ((*iter)->getPosition()); // x now in [0,1)^3
+          // go through every range in xyz and get distance
+          ShortestDistance = -1.;
+          for (n[0]=-ranges[0]; n[0] <= ranges[0]; n[0]++)
+            for (n[1]=-ranges[1]; n[1] <= ranges[1]; n[1]++)
+              for (n[2]=-ranges[2]; n[2] <= ranges[2]; n[2]++) {
+                checkX = FullMatrix * (Vector(n[0], n[1], n[2]) + periodicX);
+                TriangleIntersectionList Intersections(checkX,Surface,LC);
+                distance = Intersections.GetSmallestDistance();
+                triangle = Intersections.GetClosestTriangle();
+                if ((ShortestDistance == -1.) || (distance < ShortestDistance)) {
+                  ShortestDistance = distance;
+                  ShortestTriangle = triangle;
+                }
+              }
+          // insert
+          outmap->insert ( pair<double, pair<atom *, BoundaryTriangleSet*> >(ShortestDistance, pair<atom *, BoundaryTriangleSet*> (*iter, ShortestTriangle) ) );
+          //Log() << Verbose(1) << "INFO: Inserting " << Walker << " with distance " << ShortestDistance << " to " << *ShortestTriangle << "." << endl;
+        }
+    }
+  }
+
+  return outmap;
+};
+
+/** Returns the index of the bin for a given value.
+ * \param value value whose bin to look for
+ * \param BinWidth width of bin
+ * \param BinStart first bin
+ */
+int GetBin ( const double value, const double BinWidth, const double BinStart )
+{
+  //Info FunctionInfo(__func__);
+  int bin =(int) (floor((value - BinStart)/BinWidth));
+  return (bin);
+};
+
+
+/** Adds header part that is unique to BinPairMap.
+ *
+ * @param file stream to print to
+ */
+void OutputCorrelation_Header( ofstream * const file )
+{
+  *file << "\tCount";
+};
+
+/** Prints values stored in BinPairMap iterator.
+ *
+ * @param file stream to print to
+ * @param runner iterator pointing at values to print
+ */
+void OutputCorrelation_Value( ofstream * const file, BinPairMap::const_iterator &runner )
+{
+  *file << runner->second;
+};
+
+
+/** Adds header part that is unique to DipoleAngularCorrelationMap.
+ *
+ * @param file stream to print to
+ */
+void OutputDipoleAngularCorrelation_Header( ofstream * const file )
+{
+  *file << "\tAtom1\tAtom2";
+};
+
+/** Prints values stored in DipoleAngularCorrelationMap iterator.
+ *
+ * @param file stream to print to
+ * @param runner iterator pointing at values to print
+ */
+void OutputDipoleAngularCorrelation_Value( ofstream * const file, DipoleAngularCorrelationMap::const_iterator &runner )
+{
+  *file << runner->second.first->getId() << "\t" << runner->second.second->getId();
+};
+
+
+/** Adds header part that is unique to PairCorrelationMap.
+ *
+ * @param file stream to print to
+ */
+void OutputPairCorrelation_Header( ofstream * const file )
+{
+  *file << "\tAtom1\tAtom2";
+};
+
+/** Prints values stored in PairCorrelationMap iterator.
+ *
+ * @param file stream to print to
+ * @param runner iterator pointing at values to print
+ */
+void OutputPairCorrelation_Value( ofstream * const file, PairCorrelationMap::const_iterator &runner )
+{
+  *file << *(runner->second.first) << "\t" << *(runner->second.second);
+};
+
+
+/** Adds header part that is unique to CorrelationToPointMap.
+ *
+ * @param file stream to print to
+ */
+void OutputCorrelationToPoint_Header( ofstream * const file )
+{
+  *file << "\tAtom::x[i]-point.x[i]";
+};
+
+/** Prints values stored in CorrelationToPointMap iterator.
+ *
+ * @param file stream to print to
+ * @param runner iterator pointing at values to print
+ */
+void OutputCorrelationToPoint_Value( ofstream * const file, CorrelationToPointMap::const_iterator &runner )
+{
+  for (int i=0;i<NDIM;i++)
+    *file << "\t" << setprecision(8) << (runner->second.first->at(i) - runner->second.second->at(i));
+};
+
+
+/** Adds header part that is unique to CorrelationToSurfaceMap.
+ *
+ * @param file stream to print to
+ */
+void OutputCorrelationToSurface_Header( ofstream * const file )
+{
+  *file << "\tTriangle";
+};
+
+/** Prints values stored in CorrelationToSurfaceMap iterator.
+ *
+ * @param file stream to print to
+ * @param runner iterator pointing at values to print
+ */
+void OutputCorrelationToSurface_Value( ofstream * const file, CorrelationToSurfaceMap::const_iterator &runner )
+{
+  *file << *(runner->second.first) << "\t" << *(runner->second.second);
+};
Index: src/Analysis/analysis_correlation.hpp
===================================================================
--- src/Analysis/analysis_correlation.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Analysis/analysis_correlation.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,191 @@
+/*
+ * analysis.hpp
+ *
+ *  Created on: Oct 13, 2009
+ *      Author: heber
+ */
+
+#ifndef ANALYSIS_HPP_
+#define ANALYSIS_HPP_
+
+using namespace std;
+
+/*********************************************** includes ***********************************/
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <cmath>
+#include <iomanip>
+#include <fstream>
+
+// STL headers
+#include <map>
+#include <vector>
+
+#include "Helpers/defs.hpp"
+
+#include "atom.hpp"
+#include "CodePatterns/Info.hpp"
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+#include "Helpers/helpers.hpp"
+
+/****************************************** forward declarations *****************************/
+
+class BoundaryTriangleSet;
+class Formula;
+class element;
+class LinkedCell;
+class Tesselation;
+class Vector;
+
+/********************************************** definitions *********************************/
+
+typedef multimap<double, pair<atom *, atom *> > PairCorrelationMap;
+typedef multimap<double, pair<molecule *, molecule *> > DipoleAngularCorrelationMap;
+typedef multimap<double, pair<atom *, const Vector *> > CorrelationToPointMap;
+typedef multimap<double, pair<atom *, BoundaryTriangleSet *> > CorrelationToSurfaceMap;
+typedef map<double, int> BinPairMap;
+
+/********************************************** declarations *******************************/
+
+DipoleAngularCorrelationMap *DipoleAngularCorrelation(std::vector<molecule *> &molecules);
+PairCorrelationMap *PairCorrelation(std::vector<molecule *> &molecules, const std::vector<const element *> &elements);
+CorrelationToPointMap *CorrelationToPoint(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Vector *point );
+CorrelationToSurfaceMap *CorrelationToSurface(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Tesselation * const Surface, const LinkedCell *LC );
+PairCorrelationMap *PeriodicPairCorrelation(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const int ranges[NDIM] );
+CorrelationToPointMap *PeriodicCorrelationToPoint(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Vector *point, const int ranges[NDIM] );
+CorrelationToSurfaceMap *PeriodicCorrelationToSurface(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Tesselation * const Surface, const LinkedCell *LC, const int ranges[NDIM] );
+int GetBin ( const double value, const double BinWidth, const double BinStart );
+void OutputCorrelation_Header( ofstream * const file );
+void OutputCorrelation_Value( ofstream * const file, BinPairMap::const_iterator &runner );
+void OutputDipoleAngularCorrelation_Header( ofstream * const file );
+void OutputDipoleAngularCorrelation_Value( ofstream * const file, DipoleAngularCorrelationMap::const_iterator &runner );
+void OutputPairCorrelation_Header( ofstream * const file );
+void OutputPairCorrelation_Value( ofstream * const file, PairCorrelationMap::const_iterator &runner );
+void OutputCorrelationToPoint_Header( ofstream * const file );
+void OutputCorrelationToPoint_Value( ofstream * const file, CorrelationToPointMap::const_iterator &runner );
+void OutputCorrelationToSurface_Header( ofstream * const file );
+void OutputCorrelationToSurface_Value( ofstream * const file, CorrelationToSurfaceMap::const_iterator &runner );
+
+/** Searches for lowest and highest value in a given map of doubles.
+ * \param *map map of doubles to scan
+ * \param &min minimum on return
+ * \param &max maximum on return
+ */
+template <typename T> void GetMinMax ( T *map, double &min, double &max)
+{
+  min = 0.;
+  max = 0.;
+  bool FirstMinFound = false;
+  bool FirstMaxFound = false;
+
+  if (map == NULL) {
+    DoeLog(0) && (eLog()<< Verbose(0) << "Nothing to min/max, map is NULL!" << endl);
+    performCriticalExit();
+    return;
+  }
+
+  for (typename T::iterator runner = map->begin(); runner != map->end(); ++runner) {
+    if ((min > runner->first) || (!FirstMinFound)) {
+      min = runner->first;
+      FirstMinFound = true;
+    }
+    if ((max < runner->first) || (!FirstMaxFound)) {
+      max = runner->first;
+      FirstMaxFound = true;
+    }
+  }
+};
+
+/** Puts given correlation data into bins of given size (histogramming).
+ * Note that BinStart and BinEnd are desired to fill the complete range, even where Bins are zero. If this is
+ * not desired, give equal BinStart and BinEnd and the map will contain only Bins where the count is one or greater. If a
+ * certain start value is desired, give BinStart and a BinEnd that is smaller than BinStart, then only BinEnd will be
+ * calculated automatically, i.e. BinStart = 0. and BinEnd = -1. .
+ * Also note that the range is given inclusive, i.e. [ BinStart, BinEnd ].
+ * \param *map map of doubles to count
+ * \param BinWidth desired width of the binds
+ * \param BinStart first bin
+ * \param BinEnd last bin
+ * \return Map of doubles (the bins) with counts as values
+ */
+template <typename T> BinPairMap *BinData ( T *map, const double BinWidth, const double BinStart, const double BinEnd )
+{
+  BinPairMap *outmap = new BinPairMap;
+  int bin = 0;
+  double start = 0.;
+  double end = 0.;
+  pair <BinPairMap::iterator, bool > BinPairMapInserter;
+
+  if (map == NULL) {
+    DoeLog(0) && (eLog()<< Verbose(0) << "Nothing to bin, is NULL!" << endl);
+    performCriticalExit();
+    return outmap;
+  }
+
+  if (BinStart == BinEnd) { // if same, find range ourselves
+    GetMinMax( map, start, end);
+  } else if (BinEnd < BinStart) { // if BinEnd smaller, just look for new max
+    GetMinMax( map, start, end);
+    start = BinStart;
+  } else { // else take both values
+    start = BinStart;
+    end = BinEnd;
+  }
+  for (int runner = 0; runner <= ceil((end-start)/BinWidth); runner++)
+    outmap->insert( pair<double, int> ((double)runner*BinWidth+start, 0) );
+
+  for (typename T::iterator runner = map->begin(); runner != map->end(); ++runner) {
+    bin = GetBin (runner->first, BinWidth, start);
+    BinPairMapInserter = outmap->insert ( pair<double, int> ((double)bin*BinWidth+start, 1) );
+    if (!BinPairMapInserter.second) {  // bin already present, increase
+      BinPairMapInserter.first->second += 1;
+    }
+  }
+
+  return outmap;
+};
+
+/** Prints correlation map of template type to file.
+ * \param *file file to write to
+ * \param *map map to write
+ * \param (*header) pointer to function that adds specific part to header
+ * \param (*value) pointer to function that prints value from given iterator
+ */
+template <typename T>
+void OutputCorrelationMap(
+    ofstream * const file,
+    const T * const map,
+    void (*header)( ofstream * const file),
+    void (*value)( ofstream * const file, typename T::const_iterator &runner)
+    )
+{
+  Info FunctionInfo(__func__);
+  *file << "BinStart\tBinCenter\tBinEnd";
+  header(file);
+  *file << endl;
+  typename T::const_iterator advancer = map->begin();
+  typename T::const_iterator runner = map->begin();
+  if (advancer != map->end())
+    advancer++;
+  for ( ;(advancer != map->end()) && (runner != map->end()); ++advancer, ++runner) {
+    *file << setprecision(8)
+        << runner->first << "\t"
+        << (advancer->first + runner->first)/2. << "\t"
+        << advancer->first << "\t";
+    value(file, runner);
+    *file << endl;
+  }
+  if(runner != map->end()) {
+    *file << setprecision(8) << runner->first << "\t0\t0\t";
+    value(file, runner);
+    *file << endl;
+  }
+};
+
+
+#endif /* ANALYSIS_HPP_ */
Index: src/Analysis/unittests/AnalysisBondsUnitTest.cpp
===================================================================
--- src/Analysis/unittests/AnalysisBondsUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Analysis/unittests/AnalysisBondsUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,171 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * AnalysisBondsUnitTest.cpp
+ *
+ *  Created on: Nov 7, 2009
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+using namespace std;
+
+#include <cppunit/CompilerOutputter.h>
+#include <cppunit/extensions/TestFactoryRegistry.h>
+#include <cppunit/ui/text/TestRunner.h>
+
+#include <iostream>
+#include <stdio.h>
+#include <cstring>
+
+#include "Analysis/analysis_bonds.hpp"
+#include "atom.hpp"
+#include "Bond/bond.hpp"
+#include "Element/element.hpp"
+#include "Graph/BondGraph.hpp"
+#include "molecule.hpp"
+#include "Element/periodentafel.hpp"
+#include "LinearAlgebra/Vector.hpp"
+#include "World.hpp"
+
+#include "AnalysisBondsUnitTest.hpp"
+
+#ifdef HAVE_TESTRUNNER
+#include "UnitTestMain.hpp"
+#endif /*HAVE_TESTRUNNER*/
+
+/********************************************** Test classes **************************************/
+
+// Registers the fixture into the 'registry'
+CPPUNIT_TEST_SUITE_REGISTRATION( AnalysisBondsTest );
+
+
+void AnalysisBondsTest::setUp()
+{
+  atom *Walker = NULL;
+
+  // get elements
+  hydrogen = World::getInstance().getPeriode()->FindElement(1);
+  carbon = World::getInstance().getPeriode()->FindElement(6);
+  CPPUNIT_ASSERT(hydrogen != NULL && "could not find element hydrogen");
+  CPPUNIT_ASSERT(carbon != NULL && "could not find element carbon");
+
+  // construct molecule (tetraeder of hydrogens)
+  TestMolecule = World::getInstance().createMolecule();
+  CPPUNIT_ASSERT(TestMolecule != NULL && "could not create molecule");
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(1.5, 0., 1.5 ));
+  TestMolecule->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(0., 1.5, 1.5 ));
+  TestMolecule->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(1.5, 1.5, 0. ));
+  TestMolecule->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(0., 0., 0. ));
+  TestMolecule->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(carbon);
+  Walker->setPosition(Vector(0.5, 0.5, 0.5 ));
+  TestMolecule->AddAtom(Walker);
+
+  // check that TestMolecule was correctly constructed
+  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 5 );
+
+  // create stream with table
+  std::stringstream test;
+  test << ".\tH\tHe\tLi\tBe\tB\tC\n";
+  test << "H\t1.\t1.\t1.\t1.\t1.\t1.2\n";
+  test << "He\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "Li\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "Be\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "B\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "C\t1.2\t1.\t1.\t1.\t1.\t1.5\n";
+  BG = new BondGraph(true);
+  CPPUNIT_ASSERT(BG != NULL && "could not create BondGraph");
+
+  CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(test) );
+  CPPUNIT_ASSERT_EQUAL( 1., BG->GetBondLength(0,0) );
+  CPPUNIT_ASSERT_EQUAL( 1.2, BG->GetBondLength(0,5) );
+  CPPUNIT_ASSERT_EQUAL( 1.5, BG->GetBondLength(5,5) );
+
+  molecule::atomVector Set = TestMolecule->getAtomSet();
+  BG->CreateAdjacency(Set);
+};
+
+
+void AnalysisBondsTest::tearDown()
+{
+  // remove the file
+  delete(BG);
+
+  // remove molecule
+  World::getInstance().destroyMolecule(TestMolecule);
+  // note that all the atoms are cleaned by TestMolecule
+  World::purgeInstance();
+};
+
+/** UnitTest for GetMaxMinMeanBondCount().
+ */
+void AnalysisBondsTest::GetMaxMinMeanBondCountTest()
+{
+  double Min = 20.; // check that initialization resets these arbitrary values
+  double Mean = 200.;
+  double Max = 1e-6;
+  GetMaxMinMeanBondCount(TestMolecule, Min, Mean, Max);
+  CPPUNIT_ASSERT_EQUAL( 1., Min );
+  CPPUNIT_ASSERT_EQUAL( 1.6, Mean );
+  CPPUNIT_ASSERT_EQUAL( 4., Max );
+
+};
+
+/** UnitTest for MinMaxBondDistanceBetweenElements().
+ */
+void AnalysisBondsTest::MinMeanMaxBondDistanceBetweenElementsTest()
+{
+  double Min = 20.; // check that initialization resets these arbitrary values
+  double Mean = 2e+6;
+  double Max = 1e-6;
+  double Min2 = 20.;
+  double Mean2 = 2e+6;
+  double Max2 = 1e-6;
+  const double maxbondlength = sqrt(1.*1. + 1.*1. + .5*.5);
+  const double minbondlength = sqrt(.5*.5 + .5*.5 + .5*.5);
+  const double meanbondlength = (minbondlength+3.*maxbondlength)/4.;
+  // check bond lengths C-H
+  MinMeanMaxBondDistanceBetweenElements(TestMolecule, hydrogen, carbon, Min, Mean, Max);
+  CPPUNIT_ASSERT_EQUAL( minbondlength , Min );
+  CPPUNIT_ASSERT_EQUAL( meanbondlength , Mean );
+  CPPUNIT_ASSERT_EQUAL( maxbondlength , Max );
+
+  // check that elements are symmetric, i.e. C-H == H-C
+  MinMeanMaxBondDistanceBetweenElements(TestMolecule, carbon, hydrogen, Min2, Mean2, Max2);
+  CPPUNIT_ASSERT_EQUAL( Min , Min2 );
+  CPPUNIT_ASSERT_EQUAL( Mean , Mean2 );
+  CPPUNIT_ASSERT_EQUAL( Max , Max2 );
+
+  // check no bond case (no bonds H-H in system!)
+  MinMeanMaxBondDistanceBetweenElements(TestMolecule, hydrogen, hydrogen, Min, Mean, Max);
+  CPPUNIT_ASSERT_EQUAL( 0. , Min );
+  CPPUNIT_ASSERT_EQUAL( 0. , Mean );
+  CPPUNIT_ASSERT_EQUAL( 0. , Max );
+};
Index: src/Analysis/unittests/AnalysisBondsUnitTest.hpp
===================================================================
--- src/Analysis/unittests/AnalysisBondsUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Analysis/unittests/AnalysisBondsUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,49 @@
+/*
+ * AnalysisBondsUnitTest.hpp
+ *
+ *  Created on: Nov 7, 2009
+ *      Author: heber
+ */
+
+#ifndef ANALYSISBONDSUNITTEST_HPP_
+#define ANALYSISBONDSUNITTEST_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <cppunit/extensions/HelperMacros.h>
+
+class BondGraph;
+class element;
+class molecule;
+class periodentafel;
+
+/********************************************** Test classes **************************************/
+
+class AnalysisBondsTest : public CppUnit::TestFixture
+{
+    CPPUNIT_TEST_SUITE( AnalysisBondsTest) ;
+    CPPUNIT_TEST ( GetMaxMinMeanBondCountTest );
+    CPPUNIT_TEST ( MinMeanMaxBondDistanceBetweenElementsTest );
+    CPPUNIT_TEST_SUITE_END();
+
+public:
+      void setUp();
+      void tearDown();
+      void GetMaxMinMeanBondCountTest();
+      void MinMeanMaxBondDistanceBetweenElementsTest();
+
+private:
+
+      molecule *TestMolecule;
+      const element *hydrogen;
+      const element *carbon;
+
+      BondGraph *BG;
+      string *filename;
+};
+
+#endif /* ANALYSISBONDSUNITTEST_HPP_ */
Index: src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.cpp
===================================================================
--- src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,148 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * AnalysisCorrelationToPointUnitTest.cpp
+ *
+ *  Created on: Oct 13, 2009
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+using namespace std;
+
+#include <cppunit/CompilerOutputter.h>
+#include <cppunit/extensions/TestFactoryRegistry.h>
+#include <cppunit/ui/text/TestRunner.h>
+
+#include <cstring>
+
+#include "Analysis/analysis_correlation.hpp"
+
+#include "Descriptors/MoleculeDescriptor.hpp"
+
+#include "atom.hpp"
+#include "Element/element.hpp"
+#include "molecule.hpp"
+#include "linkedcell.hpp"
+#include "Element/periodentafel.hpp"
+#include "World.hpp"
+
+#include "AnalysisCorrelationToPointUnitTest.hpp"
+
+#ifdef HAVE_TESTRUNNER
+#include "UnitTestMain.hpp"
+#endif /*HAVE_TESTRUNNER*/
+
+/********************************************** Test classes **************************************/
+
+// Registers the fixture into the 'registry'
+CPPUNIT_TEST_SUITE_REGISTRATION( AnalysisCorrelationToPointUnitTest );
+
+void AnalysisCorrelationToPointUnitTest::setUp()
+{
+  atom *Walker = NULL;
+
+  // init private all pointers to zero
+  TestMolecule = NULL;
+  pointmap = NULL;
+  binmap = NULL;
+  point = NULL;
+
+  // construct element list
+  std::vector<const element *> elements;
+  hydrogen = World::getInstance().getPeriode()->FindElement(1);
+  CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
+  elements.push_back(hydrogen);
+  // construct molecule (tetraeder of hydrogens)
+  TestMolecule = World::getInstance().createMolecule();
+  Walker = World::getInstance().createAtom();
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(1., 0., 1. ));
+  TestMolecule->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(0., 1., 1. ));
+  TestMolecule->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(1., 1., 0. ));
+  TestMolecule->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(0., 0., 0. ));
+  TestMolecule->AddAtom(Walker);
+
+  // check that TestMolecule was correctly constructed
+  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
+
+  TestMolecule->ActiveFlag = true;
+
+  // init point
+  point = new Vector(1.,1.,1.);
+
+  // init maps
+  World::getInstance().selectAllMolecules(AllMolecules());
+  allMolecules = World::getInstance().getSelectedMolecules();
+  CPPUNIT_ASSERT_EQUAL( (size_t) 1, allMolecules.size());
+  pointmap = CorrelationToPoint( allMolecules, elements, (const Vector *)point );
+  binmap = NULL;
+
+};
+
+
+void AnalysisCorrelationToPointUnitTest::tearDown()
+{
+  if (pointmap != NULL)
+    delete(pointmap);
+  if (binmap != NULL)
+    delete(binmap);
+
+  delete(point);
+  World::purgeInstance();
+  logger::purgeInstance();
+};
+
+void AnalysisCorrelationToPointUnitTest::CorrelationToPointTest()
+{
+  // do the pair correlation
+  CPPUNIT_ASSERT( pointmap != NULL );
+  CPPUNIT_ASSERT_EQUAL( (size_t)4, pointmap->size() );
+
+};
+
+void AnalysisCorrelationToPointUnitTest::CorrelationToPointBinNoRangeTest()
+{
+  BinPairMap::iterator tester;
+  // put pair correlation into bins and check with no range
+  binmap = BinData( pointmap, 0.5, 0., 0. );
+  OutputCorrelationMap<BinPairMap> ( (ofstream *)&cout, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
+  CPPUNIT_ASSERT_EQUAL( (size_t)3, binmap->size() );
+  tester = binmap->begin();
+  CPPUNIT_ASSERT_EQUAL( 1., tester->first );
+  CPPUNIT_ASSERT_EQUAL( 3, tester->second );
+
+};
+
+void AnalysisCorrelationToPointUnitTest::CorrelationToPointBinRangeTest()
+{
+  BinPairMap::iterator tester;
+  // ... and check with [0., 2.] range
+  binmap = BinData( pointmap, 0.5, 0., 2. );
+  OutputCorrelationMap<BinPairMap> ( (ofstream *)&cout, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
+  CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
+  tester = binmap->begin();
+  CPPUNIT_ASSERT_EQUAL( 0., tester->first );
+  tester = binmap->find(1.);
+  CPPUNIT_ASSERT_EQUAL( 1., tester->first );
+  CPPUNIT_ASSERT_EQUAL( 3, tester->second );
+
+};
Index: src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.hpp
===================================================================
--- src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Analysis/unittests/AnalysisCorrelationToPointUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,52 @@
+/*
+ * AnalysisCorrelationToPointUnitTest.hpp
+ *
+ *  Created on: Oct 13, 2009
+ *      Author: heber
+ */
+
+#ifndef ANALYSISCORRELATIONTOPOINTUNITTEST_HPP_
+#define ANALYSISCORRELATIONTOPOINTUNITTEST_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <cppunit/extensions/HelperMacros.h>
+
+class element;
+class molecule;
+class MoleculeListClass;
+class Vector;
+
+/********************************************** Test classes **************************************/
+
+class AnalysisCorrelationToPointUnitTest : public CppUnit::TestFixture
+{
+    CPPUNIT_TEST_SUITE( AnalysisCorrelationToPointUnitTest ) ;
+    CPPUNIT_TEST ( CorrelationToPointTest );
+    CPPUNIT_TEST ( CorrelationToPointBinNoRangeTest );
+    CPPUNIT_TEST ( CorrelationToPointBinRangeTest );
+    CPPUNIT_TEST_SUITE_END();
+
+public:
+      void setUp();
+      void tearDown();
+      void CorrelationToPointTest();
+      void CorrelationToPointBinNoRangeTest();
+      void CorrelationToPointBinRangeTest();
+
+private:
+
+      std::vector<molecule *> allMolecules;
+      molecule *TestMolecule;
+      const element *hydrogen;
+
+      CorrelationToPointMap *pointmap;
+      BinPairMap *binmap;
+      Vector *point;
+};
+
+#endif /* ANALYSISCORRELATIONTOPOINTUNITTEST_HPP_ */
Index: src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp
===================================================================
--- src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,250 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * AnalysisCorrelationToSurfaceUnitTest.cpp
+ *
+ *  Created on: Oct 13, 2009
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+using namespace std;
+
+#include <cppunit/CompilerOutputter.h>
+#include <cppunit/extensions/TestFactoryRegistry.h>
+#include <cppunit/ui/text/TestRunner.h>
+
+#include <cstring>
+
+#include "Analysis/analysis_correlation.hpp"
+#include "atom.hpp"
+#include "Tesselation/boundary.hpp"
+#include "CodePatterns/Assert.hpp"
+#include "Descriptors/MoleculeDescriptor.hpp"
+#include "Element/element.hpp"
+#include "molecule.hpp"
+#include "linkedcell.hpp"
+#include "Element/periodentafel.hpp"
+#include "PointCloudAdaptor.hpp"
+#include "Tesselation/tesselation.hpp"
+#include "World.hpp"
+
+#include "AnalysisCorrelationToSurfaceUnitTest.hpp"
+
+#ifdef HAVE_TESTRUNNER
+#include "UnitTestMain.hpp"
+#endif /*HAVE_TESTRUNNER*/
+
+/********************************************** Test classes **************************************/
+
+// Registers the fixture into the 'registry'
+CPPUNIT_TEST_SUITE_REGISTRATION( AnalysisCorrelationToSurfaceUnitTest );
+
+void AnalysisCorrelationToSurfaceUnitTest::setUp()
+{
+  ASSERT_DO(Assert::Throw);
+
+  setVerbosity(5);
+
+  atom *Walker = NULL;
+
+  // init private all pointers to zero
+  TestSurfaceMolecule = NULL;
+  surfacemap = NULL;
+  binmap = NULL;
+  Surface = NULL;
+  LC = NULL;
+
+  // prepare element list
+  hydrogen = World::getInstance().getPeriode()->FindElement(1);
+  CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
+  elements.clear();
+
+  // construct molecule (tetraeder of hydrogens) base
+  TestSurfaceMolecule = World::getInstance().createMolecule();
+
+  Walker = World::getInstance().createAtom();
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(1., 0., 1. ));
+  TestSurfaceMolecule->AddAtom(Walker);
+
+  Walker = World::getInstance().createAtom();
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(0., 1., 1. ));
+  TestSurfaceMolecule->AddAtom(Walker);
+
+  Walker = World::getInstance().createAtom();
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(1., 1., 0. ));
+  TestSurfaceMolecule->AddAtom(Walker);
+
+  Walker = World::getInstance().createAtom();
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(0., 0., 0. ));
+  TestSurfaceMolecule->AddAtom(Walker);
+
+  // check that TestMolecule was correctly constructed
+  CPPUNIT_ASSERT_EQUAL( TestSurfaceMolecule->getAtomCount(), 4 );
+
+  TestSurfaceMolecule->ActiveFlag = true;
+
+  // init tesselation and linked cell
+  Surface = new Tesselation;
+  PointCloudAdaptor<molecule> cloud(TestSurfaceMolecule, TestSurfaceMolecule->name);
+  LC = new LinkedCell(cloud, 5.);
+  FindNonConvexBorder(TestSurfaceMolecule, Surface, (const LinkedCell *&)LC, 2.5, NULL);
+
+  // add outer atoms
+  carbon = World::getInstance().getPeriode()->FindElement(6);
+  TestSurfaceMolecule = World::getInstance().createMolecule();
+  Walker = World::getInstance().createAtom();
+  Walker->setType(carbon);
+  Walker->setPosition(Vector(4., 0., 4. ));
+  TestSurfaceMolecule->AddAtom(Walker);
+
+  Walker = World::getInstance().createAtom();
+  Walker->setType(carbon);
+  Walker->setPosition(Vector(0., 4., 4. ));
+  TestSurfaceMolecule->AddAtom(Walker);
+
+  Walker = World::getInstance().createAtom();
+  Walker->setType(carbon);
+  Walker->setPosition(Vector(4., 4., 0. ));
+  TestSurfaceMolecule->AddAtom(Walker);
+
+  // add inner atoms
+  Walker = World::getInstance().createAtom();
+  Walker->setType(carbon);
+  Walker->setPosition(Vector(0.5, 0.5, 0.5 ));
+  TestSurfaceMolecule->AddAtom(Walker);
+
+  World::getInstance().selectAllMolecules(AllMolecules());
+  allMolecules = World::getInstance().getSelectedMolecules();
+  CPPUNIT_ASSERT_EQUAL( (size_t) 2, allMolecules.size());
+
+  // init maps
+  surfacemap = NULL;
+  binmap = NULL;
+
+};
+
+
+void AnalysisCorrelationToSurfaceUnitTest::tearDown()
+{
+  if (surfacemap != NULL)
+    delete(surfacemap);
+  if (binmap != NULL)
+    delete(binmap);
+
+  delete(Surface);
+  // note that all the atoms are cleaned by TestMolecule
+  delete(LC);
+  World::purgeInstance();
+  logger::purgeInstance();
+};
+
+
+/** Checks whether setup() does the right thing.
+ */
+void AnalysisCorrelationToSurfaceUnitTest::SurfaceTest()
+{
+  CPPUNIT_ASSERT_EQUAL( 4, TestSurfaceMolecule->getAtomCount() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)2, allMolecules.size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)4, Surface->PointsOnBoundary.size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)6, Surface->LinesOnBoundary.size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)4, Surface->TrianglesOnBoundary.size() );
+};
+
+void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceTest()
+{
+  // do the pair correlation
+  elements.push_back(hydrogen);
+  surfacemap = CorrelationToSurface( allMolecules, elements, Surface, LC );
+//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
+  CPPUNIT_ASSERT( surfacemap != NULL );
+  CPPUNIT_ASSERT_EQUAL( (size_t)4, surfacemap->size() );
+};
+
+void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceHydrogenBinNoRangeTest()
+{
+  BinPairMap::iterator tester;
+  elements.push_back(hydrogen);
+  surfacemap = CorrelationToSurface( allMolecules, elements, Surface, LC );
+  // put pair correlation into bins and check with no range
+//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
+  binmap = BinData( surfacemap, 0.5, 0., 0. );
+  CPPUNIT_ASSERT_EQUAL( (size_t)1, binmap->size() );
+  OutputCorrelationMap<BinPairMap> ( (ofstream *)&cout, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
+  tester = binmap->begin();
+  CPPUNIT_ASSERT_EQUAL( 0., tester->first );
+  CPPUNIT_ASSERT_EQUAL( 4, tester->second );
+
+};
+
+void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceHydrogenBinRangeTest()
+{
+  BinPairMap::iterator tester;
+  elements.push_back(hydrogen);
+  surfacemap = CorrelationToSurface( allMolecules, elements, Surface, LC );
+//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
+  // ... and check with [0., 2.] range
+  binmap = BinData( surfacemap, 0.5, 0., 2. );
+  CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
+//  OutputCorrelation ( (ofstream *)&cout, binmap );
+  tester = binmap->begin();
+  CPPUNIT_ASSERT_EQUAL( 0., tester->first );
+  CPPUNIT_ASSERT_EQUAL( 4, tester->second );
+  tester = binmap->find(1.);
+  CPPUNIT_ASSERT_EQUAL( 1., tester->first );
+  CPPUNIT_ASSERT_EQUAL( 0, tester->second );
+
+};
+
+void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceCarbonBinNoRangeTest()
+{
+  BinPairMap::iterator tester;
+  elements.push_back(carbon);
+  surfacemap = CorrelationToSurface( allMolecules, elements, Surface, LC );
+//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
+  // put pair correlation into bins and check with no range
+  binmap = BinData( surfacemap, 0.5, 0., 0. );
+  //OutputCorrelation ( (ofstream *)&cout, binmap );
+  CPPUNIT_ASSERT_EQUAL( (size_t)9, binmap->size() );
+  // inside point is first and must have negative value
+  tester = binmap->lower_bound(4.25-0.5); // start depends on the min value and
+  CPPUNIT_ASSERT( tester != binmap->end() );
+  CPPUNIT_ASSERT_EQUAL( 3, tester->second );
+  // inner point
+  tester = binmap->lower_bound(0.);
+  CPPUNIT_ASSERT( tester != binmap->end() );
+  CPPUNIT_ASSERT_EQUAL( 1, tester->second );
+};
+
+void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceCarbonBinRangeTest()
+{
+  BinPairMap::iterator tester;
+  elements.push_back(carbon);
+  surfacemap = CorrelationToSurface( allMolecules, elements, Surface, LC );
+//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
+  // ... and check with [0., 2.] range
+  binmap = BinData( surfacemap, 0.5, -2., 4. );
+  //OutputCorrelation ( (ofstream *)&cout, binmap );
+  CPPUNIT_ASSERT_EQUAL( (size_t)13, binmap->size() );
+  // three outside points
+  tester = binmap->lower_bound(4.25-0.5);
+  CPPUNIT_ASSERT( tester != binmap->end() );
+  CPPUNIT_ASSERT_EQUAL( 3, tester->second );
+  // inner point
+  tester = binmap->lower_bound(0.);
+  CPPUNIT_ASSERT( tester != binmap->end() );
+  CPPUNIT_ASSERT_EQUAL( 1, tester->second );
+};
Index: src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp
===================================================================
--- src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,63 @@
+/*
+ * AnalysisCorrelationToSurfaceUnitTest.hpp
+ *
+ *  Created on: Oct 13, 2009
+ *      Author: heber
+ */
+
+#ifndef ANALYSISCORRELATIONTOSURFACEUNITTEST_HPP_
+#define ANALYSISCORRELATIONTOSURFACEUNITTEST_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <cppunit/extensions/HelperMacros.h>
+
+class element;
+class LinkedCell;
+class molecule;
+class MoleculeListClass;
+class periodentafel;
+class Tesselation;
+
+/********************************************** Test classes **************************************/
+
+class AnalysisCorrelationToSurfaceUnitTest : public CppUnit::TestFixture
+{
+    CPPUNIT_TEST_SUITE( AnalysisCorrelationToSurfaceUnitTest ) ;
+    CPPUNIT_TEST ( SurfaceTest );
+    CPPUNIT_TEST ( CorrelationToSurfaceTest );
+    CPPUNIT_TEST ( CorrelationToSurfaceHydrogenBinNoRangeTest );
+    CPPUNIT_TEST ( CorrelationToSurfaceHydrogenBinRangeTest );
+    CPPUNIT_TEST ( CorrelationToSurfaceCarbonBinNoRangeTest );
+    CPPUNIT_TEST ( CorrelationToSurfaceCarbonBinRangeTest );
+    CPPUNIT_TEST_SUITE_END();
+
+public:
+      void setUp();
+      void tearDown();
+      void SurfaceTest();
+      void CorrelationToSurfaceTest();
+      void CorrelationToSurfaceHydrogenBinNoRangeTest();
+      void CorrelationToSurfaceHydrogenBinRangeTest();
+      void CorrelationToSurfaceCarbonBinNoRangeTest();
+      void CorrelationToSurfaceCarbonBinRangeTest();
+
+private:
+
+      std::vector<molecule *> allMolecules;
+      molecule *TestSurfaceMolecule;
+      const element *hydrogen;
+      const element *carbon;
+      std::vector<const element *> elements;
+
+      CorrelationToSurfaceMap *surfacemap;
+      BinPairMap *binmap;
+      Tesselation *Surface;
+      LinkedCell *LC;
+};
+
+#endif /* ANALYSISCORRELATIONTOSURFACEUNITTEST_HPP_ */
Index: src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp
===================================================================
--- src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,145 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * AnalysisPairCorrelationUnitTest.cpp
+ *
+ *  Created on: Oct 13, 2009
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+using namespace std;
+
+#include <cppunit/CompilerOutputter.h>
+#include <cppunit/extensions/TestFactoryRegistry.h>
+#include <cppunit/ui/text/TestRunner.h>
+
+#include <cstring>
+
+#include "Analysis/analysis_correlation.hpp"
+#include "Descriptors/MoleculeDescriptor.hpp"
+
+#include "World.hpp"
+#include "atom.hpp"
+#include "Tesselation/boundary.hpp"
+#include "Element/element.hpp"
+#include "molecule.hpp"
+#include "linkedcell.hpp"
+#include "Element/periodentafel.hpp"
+#include "Tesselation/tesselation.hpp"
+#include "World.hpp"
+
+#include "AnalysisPairCorrelationUnitTest.hpp"
+
+#ifdef HAVE_TESTRUNNER
+#include "UnitTestMain.hpp"
+#endif /*HAVE_TESTRUNNER*/
+
+/********************************************** Test classes **************************************/
+
+// Registers the fixture into the 'registry'
+CPPUNIT_TEST_SUITE_REGISTRATION( AnalysisPairCorrelationUnitTest );
+
+
+void AnalysisPairCorrelationUnitTest::setUp()
+{
+  atom *Walker = NULL;
+
+  // init private all pointers to zero
+  TestMolecule = NULL;
+  correlationmap = NULL;
+  binmap = NULL;
+
+  // construct element list
+  std::vector<const element *> elements;
+  hydrogen = World::getInstance().getPeriode()->FindElement(1);
+  CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
+  elements.push_back(hydrogen);
+  elements.push_back(hydrogen);
+
+  // construct molecule (tetraeder of hydrogens)
+  TestMolecule = World::getInstance().createMolecule();
+  Walker = World::getInstance().createAtom();
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(1., 0., 1. ));
+  TestMolecule->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(0., 1., 1. ));
+  TestMolecule->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(1., 1., 0. ));
+  TestMolecule->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(0., 0., 0. ));
+  TestMolecule->AddAtom(Walker);
+
+  // check that TestMolecule was correctly constructed
+  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
+
+  // init maps
+  World::getInstance().selectAllMolecules(AllMolecules());
+  allMolecules = World::getInstance().getSelectedMolecules();
+  CPPUNIT_ASSERT_EQUAL( (size_t) 1, allMolecules.size());
+  correlationmap = PairCorrelation( allMolecules, elements);
+  binmap = NULL;
+
+};
+
+
+void AnalysisPairCorrelationUnitTest::tearDown()
+{
+  if (correlationmap != NULL)
+    delete(correlationmap);
+  if (binmap != NULL)
+    delete(binmap);
+
+  // note that all the atoms are cleaned by TestMolecule
+  World::purgeInstance();
+  logger::purgeInstance();
+  errorLogger::purgeInstance();
+};
+
+void AnalysisPairCorrelationUnitTest::PairCorrelationTest()
+{
+  // do the pair correlation
+  CPPUNIT_ASSERT( correlationmap != NULL );
+  CPPUNIT_ASSERT_EQUAL( (size_t)6, correlationmap->size() );
+};
+
+void AnalysisPairCorrelationUnitTest::PairCorrelationBinNoRangeTest()
+{
+  BinPairMap::iterator tester;
+  // put pair correlation into bins and check with no range
+  binmap = BinData( correlationmap, 0.5, 0., 0. );
+  CPPUNIT_ASSERT_EQUAL( (size_t)1, binmap->size() );
+  //OutputCorrelation ( binmap );
+  tester = binmap->begin();
+  CPPUNIT_ASSERT_EQUAL( sqrt(2.), tester->first );
+  CPPUNIT_ASSERT_EQUAL( 6, tester->second );
+};
+
+void AnalysisPairCorrelationUnitTest::PairCorrelationBinRangeTest()
+{
+  BinPairMap::iterator tester;
+  // ... and check with [0., 2.] range
+  binmap = BinData( correlationmap, 0.5, 0., 2. );
+  CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
+  //OutputCorrelation ( binmap );
+  tester = binmap->begin();
+  CPPUNIT_ASSERT_EQUAL( 0., tester->first );
+  tester = binmap->find(1.);
+  CPPUNIT_ASSERT_EQUAL( 1., tester->first );
+  CPPUNIT_ASSERT_EQUAL( 6, tester->second );
+};
Index: src/Analysis/unittests/AnalysisPairCorrelationUnitTest.hpp
===================================================================
--- src/Analysis/unittests/AnalysisPairCorrelationUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Analysis/unittests/AnalysisPairCorrelationUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,51 @@
+/*
+ * AnalysisPairCorrelationUnitTest.hpp
+ *
+ *  Created on: Oct 13, 2009
+ *      Author: heber
+ */
+
+#ifndef ANALYSISPAIRCORRELATIONUNITTEST_HPP_
+#define ANALYSISPAIRCORRELATIONUNITTEST_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <cppunit/extensions/HelperMacros.h>
+
+class element;
+class molecule;
+class MoleculeListClass;
+class Vector;
+
+/********************************************** Test classes **************************************/
+
+class AnalysisPairCorrelationUnitTest : public CppUnit::TestFixture
+{
+    CPPUNIT_TEST_SUITE( AnalysisPairCorrelationUnitTest ) ;
+    CPPUNIT_TEST ( PairCorrelationTest );
+    CPPUNIT_TEST ( PairCorrelationBinNoRangeTest );
+    CPPUNIT_TEST ( PairCorrelationBinRangeTest );
+    CPPUNIT_TEST_SUITE_END();
+
+public:
+      void setUp();
+      void tearDown();
+      void PairCorrelationTest();
+      void PairCorrelationBinNoRangeTest();
+      void PairCorrelationBinRangeTest();
+
+private:
+
+      std::vector<molecule *> allMolecules;
+      molecule *TestMolecule;
+      const element *hydrogen;
+
+      PairCorrelationMap *correlationmap;
+      BinPairMap *binmap;
+};
+
+#endif /* ANALYSISPAIRCORRELATIONUNITTEST_HPP_ */
Index: src/Analysis/unittests/CountBondsUnitTest.cpp
===================================================================
--- src/Analysis/unittests/CountBondsUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Analysis/unittests/CountBondsUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,243 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * CountBondsUnitTest.cpp
+ *
+ *  Created on: Mar 30, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+using namespace std;
+
+#include <cppunit/CompilerOutputter.h>
+#include <cppunit/extensions/TestFactoryRegistry.h>
+#include <cppunit/ui/text/TestRunner.h>
+
+#include <iostream>
+#include <stdio.h>
+#include <cstring>
+
+#include "CodePatterns/Assert.hpp"
+
+#include "Analysis/analysis_bonds.hpp"
+#include "atom.hpp"
+#include "Bond/bond.hpp"
+#include "Element/element.hpp"
+#include "Graph/BondGraph.hpp"
+#include "molecule.hpp"
+#include "Element/periodentafel.hpp"
+#include "World.hpp"
+
+#include "CountBondsUnitTest.hpp"
+
+#ifdef HAVE_TESTRUNNER
+#include "UnitTestMain.hpp"
+#endif /*HAVE_TESTRUNNER*/
+
+/********************************************** Test classes **************************************/
+
+// Registers the fixture into the 'registry'
+CPPUNIT_TEST_SUITE_REGISTRATION( CountBondsTest );
+
+
+void CountBondsTest::setUp()
+{
+  atom *Walker = NULL;
+
+  // construct element
+  hydrogen = World::getInstance().getPeriode()->FindElement(1);
+  oxygen = World::getInstance().getPeriode()->FindElement(8);
+  CPPUNIT_ASSERT(hydrogen != NULL && "could not find element hydrogen");
+  CPPUNIT_ASSERT(oxygen != NULL && "could not find element oxygen");
+
+  // construct molecule (water molecule)
+  TestMolecule1 = World::getInstance().createMolecule();
+  CPPUNIT_ASSERT(TestMolecule1 != NULL && "could not create first molecule");
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(-0.2418, 0.9350, 0. ));
+  TestMolecule1->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(0.9658, 0., 0. ));
+  TestMolecule1->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(oxygen);
+  Walker->setPosition(Vector(0., 0., 0. ));
+  TestMolecule1->AddAtom(Walker);
+
+  TestMolecule2 = World::getInstance().createMolecule();
+  CPPUNIT_ASSERT(TestMolecule2 != NULL && "could not create second molecule");
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(-0.2418, 0.9350, 0. ));
+  TestMolecule2->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(hydrogen);
+  Walker->setPosition(Vector(0.9658, 0., 0. ));
+  TestMolecule2->AddAtom(Walker);
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(oxygen);
+  Walker->setPosition(Vector(0., 0., 0. ));
+  TestMolecule2->AddAtom(Walker);
+
+  molecules = World::getInstance().getMolecules();
+  CPPUNIT_ASSERT(molecules != NULL && "could not obtain list of molecules");
+  molecules->insert(TestMolecule1);
+  molecules->insert(TestMolecule2);
+
+  // check that TestMolecule was correctly constructed
+  CPPUNIT_ASSERT_EQUAL( TestMolecule1->getAtomCount(), 3 );
+  CPPUNIT_ASSERT_EQUAL( TestMolecule2->getAtomCount(), 3 );
+
+  // create a small file with table
+  BG = new BondGraph(true);
+  CPPUNIT_ASSERT(BG != NULL && "could not create BondGraph");
+
+  // construct bond graphs
+  molecule::atomVector Set1 = TestMolecule1->getAtomSet();
+  BG->CreateAdjacency(Set1);
+  CPPUNIT_ASSERT( TestMolecule1->getBondCount() != 0);
+  molecule::atomVector Set2 = TestMolecule2->getAtomSet();
+  BG->CreateAdjacency(Set2);
+  CPPUNIT_ASSERT( TestMolecule2->getBondCount() != 0);
+//  TestMolecule1->Output((ofstream *)&cout);
+//  TestMolecule1->OutputBondsList(std::cout);
+};
+
+
+void CountBondsTest::tearDown()
+{
+  // remove the file
+  delete(BG);
+
+  World::purgeInstance();
+};
+
+/** UnitTest for CountBondsTest::BondsOfTwoTest().
+ */
+void CountBondsTest::BondsOfTwoTest()
+{
+  CPPUNIT_ASSERT_EQUAL( 4 , CountBondsOfTwo(molecules, hydrogen, oxygen) );
+  CPPUNIT_ASSERT_EQUAL( 0 , CountBondsOfTwo(molecules, hydrogen, hydrogen) );
+  CPPUNIT_ASSERT_EQUAL( 0 , CountBondsOfTwo(molecules, oxygen, oxygen) );
+};
+
+/** UnitTest for CountBondsTest::BondsOfThreeTest().
+ */
+void CountBondsTest::BondsOfThreeTest()
+{
+  CPPUNIT_ASSERT_EQUAL( 2 , CountBondsOfThree(molecules, hydrogen, oxygen, hydrogen) );
+  CPPUNIT_ASSERT_EQUAL( 0 , CountBondsOfThree(molecules, oxygen, hydrogen, oxygen) );
+};
+
+void OutputTestMolecule(molecule *mol, const char *name)
+{
+  ofstream output(name);
+  mol->OutputXYZ(&output);
+  output.close();
+}
+
+/** UnitTest for CountBondsTest::HydrogenBridgeBondsTest().
+ */
+void CountBondsTest::HydrogenBridgeBondsTest()
+{
+  double *mirror = new double[3];
+  CPPUNIT_ASSERT(mirror != NULL && "could not create array of doubles");
+  for (int i=0;i<3;i++)
+    mirror[i] = -1.;
+  Vector Translator;
+
+  //OutputTestMolecule(TestMolecule1, "testmolecule1.xyz");
+
+  cout << "Case 1: offset of (3,0,0), hence angles are (104.5, 0, 75.5, 180) < 30." << endl;
+  Translator  = Vector(3,0,0);
+  TestMolecule2->Translate(&Translator);
+  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
+  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, oxygen, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-1.xyz");
+  Translator = Vector(-3,0,0);
+  TestMolecule2->Translate(&Translator);
+
+  cout << "Case 2: offset of (0,3,0), hence angle are (14.5, 165.5, 90) < 30 (only three, because other 90 is missing due to first H01 only fulfilling H-bond criteria)." << endl;
+  Translator = Vector(0,3,0);
+  TestMolecule2->Translate(&Translator);
+  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-2.xyz");
+  Translator = Vector(0,-3,0);
+  TestMolecule2->Translate(&Translator);
+
+  cout << "Case 3: offset of (0,-3,0) and mirror, hence angle are (165.5, 90, 165.5, 90) > 30." << endl;
+  Translator = Vector(0,-3,0);
+  TestMolecule2->Scale((const double ** const)&mirror);
+  TestMolecule2->Translate(&Translator);
+  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-3.xyz");
+  Translator = Vector(0,3,0);
+  TestMolecule2->Translate(&Translator);
+  TestMolecule2->Scale((const double ** const)&mirror);
+
+  cout << "Case 4: offset of (2,1,0), hence angle are (78, 26.6, 102, 153.4) < 30." << endl;
+  Translator = Vector(2,1,0);
+  TestMolecule2->Translate(&Translator);
+  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-4.xyz");
+  Translator = Vector(-2,-1,0);
+  TestMolecule2->Translate(&Translator);
+
+  cout << "Case 5: offset of (0,0,3), hence angle are (90, 90, 90, 90) > 30." << endl;
+  Translator = Vector(0,0,3);
+  TestMolecule2->Translate(&Translator);
+  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-5.xyz");
+  Translator = Vector(0,0,-3);
+  TestMolecule2->Translate(&Translator);
+
+  cout << "Case 6: offset of (-3,0,0) and mirror, hence angle are (75.5, 180, 104.5, 180) > 30." << endl;
+  Translator = Vector(-3,0,0);
+  TestMolecule2->Scale((const double ** const)&mirror);
+  TestMolecule2->Translate(&Translator);
+  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-6.xyz");
+  Translator = Vector(3,0,0);
+  TestMolecule2->Translate(&Translator);
+  TestMolecule2->Scale((const double ** const)&mirror);
+
+  cout << "Case 7: offset of (3,0,0) and mirror, hence angles are (104.5, 0, 104.5, 0) < 30, but interfering hydrogens." << endl;
+  Translator = Vector(3,0,0);
+  TestMolecule2->Scale((const double ** const)&mirror);
+  TestMolecule2->Translate(&Translator);
+  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-7.xyz");
+  Translator = Vector(-3,0,0);
+  TestMolecule2->Translate(&Translator);
+  TestMolecule2->Scale((const double ** const)&mirror);
+
+  cout << "Case 8: offset of (0,3,0), hence angle are (14.5, 90, 14.5, 90) < 30, but interfering hydrogens." << endl;
+  Translator = Vector(0,3,0);
+  TestMolecule2->Scale((const double ** const)&mirror);
+  TestMolecule2->Translate(&Translator);
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-8.xyz");
+  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
+  Translator = Vector(0,-3,0);
+  TestMolecule2->Translate(&Translator);
+  TestMolecule2->Scale((const double ** const)&mirror);
+
+  delete[](mirror);
+};
Index: src/Analysis/unittests/CountBondsUnitTest.hpp
===================================================================
--- src/Analysis/unittests/CountBondsUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Analysis/unittests/CountBondsUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,55 @@
+/*
+ * CountBondsUnitTest.hpp
+ *
+ *  Created on: Mar 30, 2010
+ *      Author: heber
+ */
+
+#ifndef COUNTBONDSUNITTEST_HPP_
+#define COUNTBONDSUNITTEST_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <cppunit/extensions/HelperMacros.h>
+
+
+class BondGraph;
+class element;
+class molecule;
+class periodentafel;
+
+/********************************************** Test classes **************************************/
+
+class CountBondsTest : public CppUnit::TestFixture
+{
+    CPPUNIT_TEST_SUITE( CountBondsTest) ;
+    CPPUNIT_TEST ( BondsOfTwoTest );
+    CPPUNIT_TEST ( BondsOfThreeTest );
+    CPPUNIT_TEST ( HydrogenBridgeBondsTest );
+    CPPUNIT_TEST_SUITE_END();
+
+public:
+      void setUp();
+      void tearDown();
+      void BondsOfTwoTest();
+      void BondsOfThreeTest();
+      void HydrogenBridgeBondsTest();
+
+private:
+
+      MoleculeListClass *molecules;
+      molecule *TestMolecule1;
+      molecule *TestMolecule2;
+      const element *hydrogen;
+      const element *oxygen;
+
+      BondGraph *BG;
+      string *filename;
+};
+
+
+#endif /* COUNTBONDSUNITTEST_HPP_ */
Index: src/Analysis/unittests/Makefile.am
===================================================================
--- src/Analysis/unittests/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Analysis/unittests/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,63 @@
+# PLEASE adhere to the alphabetical ordering in this Makefile!
+# Also indentation by a single tab
+
+ANALYSISTESTSSOURCES = \
+  ../Analysis/unittests/AnalysisBondsUnitTest.cpp \
+  ../Analysis/unittests/AnalysisCorrelationToPointUnitTest.cpp \
+  ../Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp  \
+  ../Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp \
+  ../Analysis/unittests/CountBondsUnitTest.cpp
+
+ANALYSISTESTSHEADERS = \
+  ../Analysis/unittests/AnalysisBondsUnitTest.hpp \
+  ../Analysis/unittests/AnalysisCorrelationToPointUnitTest.hpp \
+  ../Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp  \
+  ../Analysis/unittests/AnalysisPairCorrelationUnitTest.hpp \
+  ../Analysis/unittests/CountBondsUnitTest.hpp
+
+ANALYSISTESTS = \
+  AnalysisBondsUnitTest \
+  AnalysisCorrelationToPointUnitTest \
+  AnalysisCorrelationToSurfaceUnitTest \
+  AnalysisPairCorrelationUnitTest \
+  CountBondsUnitTest
+
+TESTS += $(ANALYSISTESTS)
+check_PROGRAMS += $(ANALYSISTESTS) 
+noinst_PROGRAMS += $(ANALYSISTESTS)
+
+ANALYSISLIBS = \
+	../libMolecuilderAnalysis.la \
+	../libMolecuilderUI.la \
+	../libMolecuilder.la \
+	$(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la \
+	${CodePatterns_LIBS} \
+	$(BOOST_LIB)
+
+AnalysisBondsUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+	../Analysis/unittests/AnalysisBondsUnitTest.cpp \
+	../Analysis/unittests/AnalysisBondsUnitTest.hpp
+AnalysisBondsUnitTest_LDADD = ${ANALYSISLIBS}
+
+AnalysisCorrelationToPointUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+	../Analysis/unittests/AnalysisCorrelationToPointUnitTest.cpp \
+	../Analysis/unittests/AnalysisCorrelationToPointUnitTest.hpp
+AnalysisCorrelationToPointUnitTest_LDADD = ${ANALYSISLIBS}
+
+AnalysisCorrelationToSurfaceUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+	../Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp \
+	../Analysis/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp
+AnalysisCorrelationToSurfaceUnitTest_LDADD = ${ANALYSISLIBS}
+
+AnalysisPairCorrelationUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+	../Analysis/unittests/AnalysisPairCorrelationUnitTest.cpp \
+	../Analysis/unittests/AnalysisPairCorrelationUnitTest.hpp
+AnalysisPairCorrelationUnitTest_LDADD = ${ANALYSISLIBS}
+
+CountBondsUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+	../Analysis/unittests/CountBondsUnitTest.cpp \
+	../Analysis/unittests/CountBondsUnitTest.hpp
+CountBondsUnitTest_LDADD = ${ANALYSISLIBS}
+
+
+#AUTOMAKE_OPTIONS = parallel-tests
Index: src/AtomicInfo.cpp
===================================================================
--- src/AtomicInfo.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/AtomicInfo.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -22,5 +22,5 @@
 #include "atom.hpp"
 #include "AtomicInfo.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "LinearAlgebra/Vector.hpp"
 
Index: src/Bond/bond.cpp
===================================================================
--- src/Bond/bond.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Bond/bond.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -23,5 +23,5 @@
 #include "atom.hpp"
 #include "Bond/bond.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 
 
@@ -63,8 +63,8 @@
   // remove this node from the list structure
   if (leftatom != NULL)
-    leftatom->UnregisterBond(this);
+    leftatom->removeBond(this);
   // there might be self-bonds
   if ((leftatom != rightatom) && (rightatom != NULL))
-    rightatom->UnregisterBond(this);
+    rightatom->removeBond(this);
 };
 
@@ -94,5 +94,5 @@
  * \return true if it is either bond::leftatom or bond::rightatom, false otherwise
  */
-bool bond::Contains(const ParticleInfo * const ptr)
+bool bond::Contains(const ParticleInfo * const ptr) const
 {
   return ((leftatom == ptr) || (rightatom == ptr));
@@ -103,5 +103,5 @@
  * \return true if it is either bond::leftatom or bond::rightatom, false otherwise
  */
-bool bond::Contains(const int number)
+bool bond::Contains(const int number) const
 {
   return ((leftatom->getNr() == number) || (rightatom->getNr() == number));
Index: src/Bond/bond.hpp
===================================================================
--- src/Bond/bond.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Bond/bond.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -44,6 +44,6 @@
   atom * GetOtherAtom(const ParticleInfo * const Atom) const;
 
-  bool Contains(const ParticleInfo * const ptr);
-  bool Contains(const int nr);
+  bool Contains(const ParticleInfo * const ptr) const;
+  bool Contains(const int nr) const;
   double GetDistance() const;
   double GetDistanceSquared() const;
Index: c/BoundaryLineSet.cpp
===================================================================
--- src/BoundaryLineSet.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,299 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * BoundaryLineSet.cpp
- *
- *  Created on: Jul 29, 2010
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include "BoundaryLineSet.hpp"
-
-#include <iostream>
-
-#include "BoundaryPointSet.hpp"
-#include "BoundaryTriangleSet.hpp"
-#include "TesselPoint.hpp"
-
-#include "CodePatterns/Assert.hpp"
-#include "CodePatterns/Info.hpp"
-#include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
-#include "tesselationhelpers.hpp"
-#include "LinearAlgebra/Vector.hpp"
-
-using namespace std;
-
-/** Constructor of BoundaryLineSet.
- */
-BoundaryLineSet::BoundaryLineSet() :
-  Nr(-1)
-{
-  Info FunctionInfo(__func__);
-  for (int i = 0; i < 2; i++)
-    endpoints[i] = NULL;
-}
-;
-
-/** Constructor of BoundaryLineSet with two endpoints.
- * Adds line automatically to each endpoints' LineMap
- * \param *Point[2] array of two boundary points
- * \param number number of the list
- */
-BoundaryLineSet::BoundaryLineSet(BoundaryPointSet * const Point[2], const int number)
-{
-  Info FunctionInfo(__func__);
-  // set number
-  Nr = number;
-  // set endpoints in ascending order
-  SetEndpointsOrdered(endpoints, Point[0], Point[1]);
-  // add this line to the hash maps of both endpoints
-  Point[0]->AddLine(this); //Taken out, to check whether we can avoid unwanted double adding.
-  Point[1]->AddLine(this); //
-  // set skipped to false
-  skipped = false;
-  // clear triangles list
-  DoLog(0) && (Log() << Verbose(0) << "New Line with endpoints " << *this << "." << endl);
-}
-;
-
-/** Constructor of BoundaryLineSet with two endpoints.
- * Adds line automatically to each endpoints' LineMap
- * \param *Point1 first boundary point
- * \param *Point2 second boundary point
- * \param number number of the list
- */
-BoundaryLineSet::BoundaryLineSet(BoundaryPointSet * const Point1, BoundaryPointSet * const Point2, const int number) :
-  Nr(number),
-  skipped(false)
-{
-  Info FunctionInfo(__func__);
-  // set endpoints in ascending order
-  SetEndpointsOrdered(endpoints, Point1, Point2);
-  // add this line to the hash maps of both endpoints
-  Point1->AddLine(this); //Taken out, to check whether we can avoid unwanted double adding.
-  Point2->AddLine(this); //
-  // clear triangles list
-  DoLog(0) && (Log() << Verbose(0) << "New Line with endpoints " << *this << "." << endl);
-}
-;
-
-/** Destructor for BoundaryLineSet.
- * Removes itself from each endpoints' LineMap, calling RemoveTrianglePoint() when point not connected anymore.
- * \note When removing lines from a class Tesselation, use RemoveTesselationLine()
- */
-BoundaryLineSet::~BoundaryLineSet()
-{
-  Info FunctionInfo(__func__);
-  int Numbers[2];
-
-  // get other endpoint number of finding copies of same line
-  if (endpoints[1] != NULL)
-    Numbers[0] = endpoints[1]->Nr;
-  else
-    Numbers[0] = -1;
-  if (endpoints[0] != NULL)
-    Numbers[1] = endpoints[0]->Nr;
-  else
-    Numbers[1] = -1;
-
-  for (int i = 0; i < 2; i++) {
-    if (endpoints[i] != NULL) {
-      if (Numbers[i] != -1) { // as there may be multiple lines with same endpoints, we have to go through each and find in the endpoint's line list this line set
-        pair<LineMap::iterator, LineMap::iterator> erasor = endpoints[i]->lines.equal_range(Numbers[i]);
-        for (LineMap::iterator Runner = erasor.first; Runner != erasor.second; Runner++)
-          if ((*Runner).second == this) {
-            //Log() << Verbose(0) << "Removing Line Nr. " << Nr << " in boundary point " << *endpoints[i] << "." << endl;
-            endpoints[i]->lines.erase(Runner);
-            break;
-          }
-      } else { // there's just a single line left
-        if (endpoints[i]->lines.erase(Nr)) {
-          //Log() << Verbose(0) << "Removing Line Nr. " << Nr << " in boundary point " << *endpoints[i] << "." << endl;
-        }
-      }
-      if (endpoints[i]->lines.empty()) {
-        //Log() << Verbose(0) << *endpoints[i] << " has no more lines it's attached to, erasing." << endl;
-        if (endpoints[i] != NULL) {
-          delete (endpoints[i]);
-          endpoints[i] = NULL;
-        }
-      }
-    }
-  }
-  if (!triangles.empty())
-    DoeLog(2) && (eLog() << Verbose(2) << "Memory Leak! I " << *this << " am still connected to some triangles." << endl);
-}
-;
-
-/** Add triangle to TriangleMap of this boundary line.
- * \param *triangle to add
- */
-void BoundaryLineSet::AddTriangle(BoundaryTriangleSet * const triangle)
-{
-  Info FunctionInfo(__func__);
-  DoLog(0) && (Log() << Verbose(0) << "Add " << triangle->Nr << " to line " << *this << "." << endl);
-  triangles.insert(TrianglePair(triangle->Nr, triangle));
-}
-;
-
-/** Checks whether we have a common endpoint with given \a *line.
- * \param *line other line to test
- * \return true - common endpoint present, false - not connected
- */
-bool BoundaryLineSet::IsConnectedTo(const BoundaryLineSet * const line) const
-{
-  Info FunctionInfo(__func__);
-  if ((endpoints[0] == line->endpoints[0]) || (endpoints[1] == line->endpoints[0]) || (endpoints[0] == line->endpoints[1]) || (endpoints[1] == line->endpoints[1]))
-    return true;
-  else
-    return false;
-}
-;
-
-/** Checks whether the adjacent triangles of a baseline are convex or not.
- * We sum the two angles of each height vector with respect to the center of the baseline.
- * If greater/equal M_PI than we are convex.
- * \param *out output stream for debugging
- * \return true - triangles are convex, false - concave or less than two triangles connected
- */
-bool BoundaryLineSet::CheckConvexityCriterion() const
-{
-  Info FunctionInfo(__func__);
-  double angle = CalculateConvexity();
-  if (angle > -MYEPSILON) {
-    DoLog(0) && (Log() << Verbose(0) << "ACCEPT: Angle is greater than pi: convex." << endl);
-    return true;
-  } else {
-    DoLog(0) && (Log() << Verbose(0) << "REJECT: Angle is less than pi: concave." << endl);
-    return false;
-  }
-}
-
-
-/** Calculates the angle between two triangles with respect to their normal vector.
- * We sum the two angles of each height vector with respect to the center of the baseline.
- * \return angle > 0 then convex, if < 0 then concave
- */
-double BoundaryLineSet::CalculateConvexity() const
-{
-  Info FunctionInfo(__func__);
-  Vector BaseLineCenter, BaseLineNormal, BaseLine, helper[2], NormalCheck;
-  // get the two triangles
-  if (triangles.size() != 2) {
-    DoeLog(0) && (eLog() << Verbose(0) << "Baseline " << *this << " is connected to less than two triangles, Tesselation incomplete!" << endl);
-    return true;
-  }
-  // check normal vectors
-  // have a normal vector on the base line pointing outwards
-  //Log() << Verbose(0) << "INFO: " << *this << " has vectors at " << *(endpoints[0]->node->node) << " and at " << *(endpoints[1]->node->node) << "." << endl;
-  BaseLineCenter = (1./2.)*((endpoints[0]->node->getPosition()) + (endpoints[1]->node->getPosition()));
-  BaseLine = (endpoints[0]->node->getPosition()) - (endpoints[1]->node->getPosition());
-
-  //Log() << Verbose(0) << "INFO: Baseline is " << BaseLine << " and its center is at " << BaseLineCenter << "." << endl;
-
-  BaseLineNormal.Zero();
-  NormalCheck.Zero();
-  double sign = -1.;
-  int i = 0;
-  class BoundaryPointSet *node = NULL;
-  for (TriangleMap::const_iterator runner = triangles.begin(); runner != triangles.end(); runner++) {
-    //Log() << Verbose(0) << "INFO: NormalVector of " << *(runner->second) << " is " << runner->second->NormalVector << "." << endl;
-    NormalCheck += runner->second->NormalVector;
-    NormalCheck *= sign;
-    sign = -sign;
-    if (runner->second->NormalVector.NormSquared() > MYEPSILON)
-      BaseLineNormal = runner->second->NormalVector;   // yes, copy second on top of first
-    else {
-      DoeLog(0) && (eLog() << Verbose(0) << "Triangle " << *runner->second << " has zero normal vector!" << endl);
-    }
-    node = runner->second->GetThirdEndpoint(this);
-    if (node != NULL) {
-      //Log() << Verbose(0) << "INFO: Third node for triangle " << *(runner->second) << " is " << *node << " at " << *(node->node->node) << "." << endl;
-      helper[i] = (node->node->getPosition()) - BaseLineCenter;
-      helper[i].MakeNormalTo(BaseLine);  // we want to compare the triangle's heights' angles!
-      //Log() << Verbose(0) << "INFO: Height vector with respect to baseline is " << helper[i] << "." << endl;
-      i++;
-    } else {
-      DoeLog(1) && (eLog() << Verbose(1) << "I cannot find third node in triangle, something's wrong." << endl);
-      return true;
-    }
-  }
-  //Log() << Verbose(0) << "INFO: BaselineNormal is " << BaseLineNormal << "." << endl;
-  if (NormalCheck.NormSquared() < MYEPSILON) {
-    DoLog(0) && (Log() << Verbose(0) << "ACCEPT: Normalvectors of both triangles are the same: convex." << endl);
-    return true;
-  }
-  BaseLineNormal.Scale(-1.);
-  double angle = GetAngle(helper[0], helper[1], BaseLineNormal);
-  return (angle - M_PI);
-}
-
-/** Checks whether point is any of the two endpoints this line contains.
- * \param *point point to test
- * \return true - point is of the line, false - is not
- */
-bool BoundaryLineSet::ContainsBoundaryPoint(const BoundaryPointSet * const point) const
-{
-  Info FunctionInfo(__func__);
-  for (int i = 0; i < 2; i++)
-    if (point == endpoints[i])
-      return true;
-  return false;
-}
-;
-
-/** Returns other endpoint of the line.
- * \param *point other endpoint
- * \return NULL - if endpoint not contained in BoundaryLineSet::lines, or pointer to BoundaryPointSet otherwise
- */
-class BoundaryPointSet *BoundaryLineSet::GetOtherEndpoint(const BoundaryPointSet * const point) const
-{
-  Info FunctionInfo(__func__);
-  if (endpoints[0] == point)
-    return endpoints[1];
-  else if (endpoints[1] == point)
-    return endpoints[0];
-  else
-    return NULL;
-}
-;
-
-/** Returns other triangle of the line.
- * \param *point other endpoint
- * \return NULL - if triangle not contained in BoundaryLineSet::triangles, or pointer to BoundaryTriangleSet otherwise
- */
-class BoundaryTriangleSet *BoundaryLineSet::GetOtherTriangle(const BoundaryTriangleSet * const triangle) const
-{
-  Info FunctionInfo(__func__);
-  if (triangles.size() == 2) {
-    for (TriangleMap::const_iterator TriangleRunner = triangles.begin(); TriangleRunner != triangles.end(); ++TriangleRunner)
-      if (TriangleRunner->second != triangle)
-        return TriangleRunner->second;
-  }
-  return NULL;
-}
-;
-
-/** output operator for BoundaryLineSet.
- * \param &ost output stream
- * \param &a boundary line
- */
-ostream & operator <<(ostream &ost, const BoundaryLineSet &a)
-{
-  ost << "[" << a.Nr << "|" << a.endpoints[0]->node->getName() << " at " << a.endpoints[0]->node->getPosition() << "," << a.endpoints[1]->node->getName() << " at " << a.endpoints[1]->node->getPosition() << "]";
-  return ost;
-}
-;
Index: c/BoundaryLineSet.hpp
===================================================================
--- src/BoundaryLineSet.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,60 +1,0 @@
-/*
- * BoundaryLineSet.hpp
- *
- *  Created on: Jul 29, 2010
- *      Author: heber
- */
-
-#ifndef BOUNDARYLINESET_HPP_
-#define BOUNDARYLINESET_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include "BoundaryMaps.hpp"
-
-#include <iostream>
-#include <map>
-
-class BoundaryLineSet;
-class BoundaryPointSet;
-class BoundaryTriangleSet;
-
-class BoundaryLineSet {
-  public:
-    BoundaryLineSet();
-    BoundaryLineSet(BoundaryPointSet * const Point[2], const int number);
-    BoundaryLineSet(BoundaryPointSet * const Point1, BoundaryPointSet * const Point2, const int number);
-    ~BoundaryLineSet();
-
-    void AddTriangle(BoundaryTriangleSet * const triangle);
-    bool IsConnectedTo(const BoundaryLineSet * const line) const;
-    bool ContainsBoundaryPoint(const BoundaryPointSet * const point) const;
-    bool CheckConvexityCriterion() const;
-    double CalculateConvexity() const;
-    class BoundaryPointSet *GetOtherEndpoint(const BoundaryPointSet * const point) const;
-    class BoundaryTriangleSet *GetOtherTriangle(const BoundaryTriangleSet * const triangle) const;
-
-    class BoundaryPointSet *endpoints[2];
-    TriangleMap triangles;
-    int Nr;
-    bool skipped;
-};
-
-std::ostream & operator << (std::ostream &ost, const BoundaryLineSet &a);
-
-template <typename T> void SetEndpointsOrdered(T endpoints[2], T endpoint1, T endpoint2)
-{
-  if (endpoint1->Nr < endpoint2->Nr) {
-    endpoints[0] = endpoint1;
-    endpoints[1] = endpoint2;
-  } else {
-    endpoints[0] = endpoint2;
-    endpoints[1] = endpoint1;
-  }
-};
-
-#endif /* BOUNDARYLINESET_HPP_ */
Index: c/BoundaryMaps.hpp
===================================================================
--- src/BoundaryMaps.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,86 +1,0 @@
-/*
- * BoundaryMaps.hpp
- *
- *  Created on: Jul 29, 2010
- *      Author: heber
- */
-
-#ifndef BOUNDARYMAPS_HPP_
-#define BOUNDARYMAPS_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-class BoundaryPointSet;
-class BoundaryLineSet;
-class BoundaryTriangleSet;
-class BoundaryPolygonSet;
-class CandidateForTesselation;
-class TesselPoint;
-
-#include <list>
-#include <map>
-#include <set>
-
-typedef std::map <int, int> IndexToIndex;
-
-// ============= TesselPoint maps ======================== //
-typedef std::pair < double, class TesselPoint * > TesselPointDistancePair;
-typedef std::multimap < double, class TesselPoint * > TesselPointDistanceMap;
-typedef std::pair < TesselPointDistanceMap::iterator, bool > TesselPointDistanceTestPair;
-
-typedef std::list <TesselPoint *> TesselPointList;
-typedef std::set <TesselPoint *> TesselPointSet;
-
-typedef std::list<std::list <TesselPoint *> *> ListOfTesselPointList;
-
-// ============= BoundaryPointSet maps ======================== //
-typedef std::map < int, class BoundaryPointSet * > PointMap;
-typedef std::set < class BoundaryPointSet * > PointSet;
-typedef std::list < class BoundaryPointSet * > PointList;
-typedef std::pair < int, class BoundaryPointSet * > PointPair;
-typedef std::pair < PointMap::iterator, bool > PointTestPair;
-
-typedef std::multimap <double, class BoundaryPointSet * > DistanceToPointMap;
-typedef std::pair <double, class BoundaryPointSet * > DistanceToPointPair;
-
-// ============= BoundaryLineSet maps ======================== //
-typedef std::multimap < int, class BoundaryLineSet * > LineMap;
-typedef std::set < class BoundaryLineSet * > LineSet;
-typedef std::list < class BoundaryLineSet * > LineList;
-typedef std::pair < int, class BoundaryLineSet * > LinePair;
-typedef std::pair < LineMap::iterator, bool > LineTestPair;
-
-// ============= BoundaryTriangleSet maps ======================== //
-typedef std::map < int, class BoundaryTriangleSet * > TriangleMap;
-typedef std::set < class BoundaryTriangleSet * > TriangleSet;
-typedef std::list < class BoundaryTriangleSet * > TriangleList;
-typedef std::pair < int, class BoundaryTriangleSet * > TrianglePair;
-typedef std::pair < TriangleMap::iterator, bool > TriangleTestPair;
-
-// ============= BoundaryPolygonSet maps ======================== //
-typedef std::map < int, class BoundaryPolygonSet * > PolygonMap;
-typedef std::set < class BoundaryPolygonSet * > PolygonSet;
-typedef std::list < class BoundaryPolygonSet * > PolygonList;
-
-// ============= CandidateForTesselation maps ======================== //
-typedef std::list <class CandidateForTesselation *> CandidateList;
-typedef std::map <class BoundaryLineSet *, class CandidateForTesselation *> CandidateMap;
-
-// ============= Various maps ======================== //
-typedef std::map <double, TesselPointDistancePair > Boundaries;
-typedef std::pair<double, TesselPointDistancePair > BoundariesPair;
-typedef std::pair< Boundaries::iterator, bool> BoundariesTestPair;
-
-typedef std::multimap <double, std::pair < PointMap::iterator, PointMap::iterator> > DistanceMultiMap;
-typedef std::pair <double, std::pair < PointMap::iterator, PointMap::iterator> > DistanceMultiMapPair;
-
-enum centers {Opt, OtherOpt};
-
-
-
-
-#endif /* BOUNDARYMAPS_HPP_ */
Index: c/BoundaryPointSet.cpp
===================================================================
--- src/BoundaryPointSet.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,123 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * BoundaryPointSet.cpp
- *
- *  Created on: Jul 29, 2010
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include "BoundaryPointSet.hpp"
-
-#include <iostream>
-
-#include "BoundaryLineSet.hpp"
-#include "BoundaryTriangleSet.hpp"
-#include "TesselPoint.hpp"
-
-#include "CodePatterns/Assert.hpp"
-#include "CodePatterns/Info.hpp"
-#include "CodePatterns/Log.hpp"
-#include "LinearAlgebra/Vector.hpp"
-#include "CodePatterns/Verbose.hpp"
-
-using namespace std;
-
-// ======================================== Points on Boundary =================================
-
-/** Constructor of BoundaryPointSet.
- */
-BoundaryPointSet::BoundaryPointSet() :
-  LinesCount(0),
-  value(0.),
-  Nr(-1)
-{
-  Info FunctionInfo(__func__);
-  DoLog(1) && (Log() << Verbose(1) << "Adding noname." << endl);
-}
-;
-
-/** Constructor of BoundaryPointSet with Tesselpoint.
- * \param *Walker TesselPoint this boundary point represents
- */
-BoundaryPointSet::BoundaryPointSet(TesselPoint * const Walker) :
-  LinesCount(0),
-  node(Walker),
-  value(0.),
-  Nr(Walker->getNr())
-{
-  Info FunctionInfo(__func__);
-  DoLog(1) && (Log() << Verbose(1) << "Adding Node " << *Walker << endl);
-}
-;
-
-/** Destructor of BoundaryPointSet.
- * Sets node to NULL to avoid removing the original, represented TesselPoint.
- * \note When removing point from a class Tesselation, use RemoveTesselationPoint()
- */
-BoundaryPointSet::~BoundaryPointSet()
-{
-  Info FunctionInfo(__func__);
-  //Log() << Verbose(0) << "Erasing point Nr. " << Nr << "." << endl;
-  if (!lines.empty())
-    DoeLog(2) && (eLog() << Verbose(2) << "Memory Leak! I " << *this << " am still connected to some lines." << endl);
-  node = NULL;
-}
-;
-
-/** Add a line to the LineMap of this point.
- * \param *line line to add
- */
-void BoundaryPointSet::AddLine(BoundaryLineSet * const line)
-{
-  Info FunctionInfo(__func__);
-  DoLog(1) && (Log() << Verbose(1) << "Adding " << *this << " to line " << *line << "." << endl);
-  if (line->endpoints[0] == this) {
-    lines.insert(LinePair(line->endpoints[1]->Nr, line));
-  } else {
-    lines.insert(LinePair(line->endpoints[0]->Nr, line));
-  }
-  LinesCount++;
-}
-
-const std::string& BoundaryPointSet::getName() const
-{
-  ASSERT(node != NULL, "BoundaryPointSet::getName() - internal node is NULL.");
-  return node->getName();
-}
-
-const Vector& BoundaryPointSet::getPosition() const
-{
-  ASSERT(node != NULL, "BoundaryPointSet::getPosition() - internal node is NULL.");
-  return node->getPosition();
-}
-
-const int& BoundaryPointSet::getNr() const
-{
-  ASSERT(node != NULL, "BoundaryPointSet::getPosition() - internal node is NULL.");
-  return node->getNr();
-}
-
-TesselPoint *BoundaryPointSet::getTesselPoint()
-{
-  return node;
-}
-
-ostream & operator <<(ostream &ost, const BoundaryPointSet &a)
-{
-  ost << "[" << a.Nr << "|" << a.getName() << " at " << a.getPosition() << "]";
-  return ost;
-}
-
Index: c/BoundaryPointSet.hpp
===================================================================
--- src/BoundaryPointSet.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,71 +1,0 @@
-/*
- * BoundaryPointSet.hpp
- *
- *  Created on: Jul 29, 2010
- *      Author: heber
- */
-
-#ifndef BOUNDARYPOINTSET_HPP_
-#define BOUNDARYPOINTSET_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include "BoundaryMaps.hpp"
-
-#include <iostream>
-#include <map>
-
-class BoundaryLineSet;
-class TesselPoint;
-class Vector;
-
-class BoundaryPointSet {
-  public:
-    BoundaryPointSet();
-    BoundaryPointSet(TesselPoint * const Walker);
-    ~BoundaryPointSet();
-
-    void AddLine(BoundaryLineSet * const line);
-
-    LineMap lines;
-    int LinesCount;
-    TesselPoint *node;
-    double value;
-    int Nr;
-
-    /** Getter for \a node's getName().
-     *
-     * @return getName() of \a node
-     */
-    const std::string& getName() const;
-
-    /** Getter for \a node's getPosition().
-     *
-     * @return getPosition() of \a node
-     */
-    const Vector& getPosition() const;
-
-    /** Getter for \a node's Nr.
-     *
-     * @return getNr() of \a node
-     */
-    const int& getNr() const;
-
-    /** Getter for embedded TesselPoint.
-     *
-     * @return reference to embedded TesselPoint \a node
-     */
-    TesselPoint *getTesselPoint();
-};
-
-/** output operator for BoundaryPointSet.
- * \param &ost output stream
- * \param &a boundary point
- */
-std::ostream & operator << (std::ostream &ost, const BoundaryPointSet &a);
-
-#endif /* BOUNDARYPOINTSET_HPP_ */
Index: c/BoundaryPolygonSet.cpp
===================================================================
--- src/BoundaryPolygonSet.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,301 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * BoundaryPolygonSet.cpp
- *
- *  Created on: Jul 29, 2010
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include "BoundaryPolygonSet.hpp"
-
-#include <iostream>
-
-#include "BoundaryLineSet.hpp"
-#include "BoundaryPointSet.hpp"
-#include "BoundaryTriangleSet.hpp"
-#include "TesselPoint.hpp"
-
-#include "CodePatterns/Assert.hpp"
-#include "CodePatterns/Info.hpp"
-#include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
-#include "Helpers/helpers.hpp"
-#include "LinearAlgebra/Plane.hpp"
-#include "LinearAlgebra/Vector.hpp"
-
-using namespace std;
-
-/** Constructor for BoundaryPolygonSet.
- */
-BoundaryPolygonSet::BoundaryPolygonSet() :
-  Nr(-1)
-{
-  Info FunctionInfo(__func__);
-}
-;
-
-/** Destructor of BoundaryPolygonSet.
- * Just clears endpoints.
- * \note When removing triangles from a class Tesselation, use RemoveTesselationTriangle()
- */
-BoundaryPolygonSet::~BoundaryPolygonSet()
-{
-  Info FunctionInfo(__func__);
-  endpoints.clear();
-  DoLog(1) && (Log() << Verbose(1) << "Erasing polygon Nr." << Nr << " itself." << endl);
-}
-;
-
-/** Calculates the normal vector for this triangle.
- * Is made unique by comparison with \a OtherVector to point in the other direction.
- * \param &OtherVector direction vector to make normal vector unique.
- * \return allocated vector in normal direction
- */
-Vector * BoundaryPolygonSet::GetNormalVector(const Vector &OtherVector) const
-{
-  Info FunctionInfo(__func__);
-  // get normal vector
-  Vector TemporaryNormal;
-  Vector *TotalNormal = new Vector;
-  PointSet::const_iterator Runner[3];
-  for (int i = 0; i < 3; i++) {
-    Runner[i] = endpoints.begin();
-    for (int j = 0; j < i; j++) { // go as much further
-      Runner[i]++;
-      if (Runner[i] == endpoints.end()) {
-        DoeLog(0) && (eLog() << Verbose(0) << "There are less than three endpoints in the polygon!" << endl);
-        performCriticalExit();
-      }
-    }
-  }
-  TotalNormal->Zero();
-  int counter = 0;
-  for (; Runner[2] != endpoints.end();) {
-    TemporaryNormal = Plane(((*Runner[0])->node->getPosition()),
-                            ((*Runner[1])->node->getPosition()),
-                            ((*Runner[2])->node->getPosition())).getNormal();
-    for (int i = 0; i < 3; i++) // increase each of them
-      Runner[i]++;
-    (*TotalNormal) += TemporaryNormal;
-  }
-  TotalNormal->Scale(1. / (double) counter);
-
-  // make it always point inward (any offset vector onto plane projected onto normal vector suffices)
-  if (TotalNormal->ScalarProduct(OtherVector) > 0.)
-    TotalNormal->Scale(-1.);
-  DoLog(1) && (Log() << Verbose(1) << "Normal Vector is " << *TotalNormal << "." << endl);
-
-  return TotalNormal;
-}
-;
-
-/** Calculates the center point of the triangle.
- * Is third of the sum of all endpoints.
- * \param *center central point on return.
- */
-void BoundaryPolygonSet::GetCenter(Vector * const center) const
-{
-  Info FunctionInfo(__func__);
-  center->Zero();
-  int counter = 0;
-  for(PointSet::const_iterator Runner = endpoints.begin(); Runner != endpoints.end(); Runner++) {
-    (*center) += ((*Runner)->node->getPosition());
-    counter++;
-  }
-  center->Scale(1. / (double) counter);
-  DoLog(1) && (Log() << Verbose(1) << "Center is at " << *center << "." << endl);
-}
-
-/** Checks whether the polygons contains all three endpoints of the triangle.
- * \param *triangle triangle to test
- * \return true - triangle is contained polygon, false - is not
- */
-bool BoundaryPolygonSet::ContainsBoundaryTriangle(const BoundaryTriangleSet * const triangle) const
-{
-  Info FunctionInfo(__func__);
-  return ContainsPresentTupel(triangle->endpoints, 3);
-}
-;
-
-/** Checks whether the polygons contains both endpoints of the line.
- * \param *line line to test
- * \return true - line is of the triangle, false - is not
- */
-bool BoundaryPolygonSet::ContainsBoundaryLine(const BoundaryLineSet * const line) const
-{
-  Info FunctionInfo(__func__);
-  return ContainsPresentTupel(line->endpoints, 2);
-}
-;
-
-/** Checks whether point is any of the three endpoints this triangle contains.
- * \param *point point to test
- * \return true - point is of the triangle, false - is not
- */
-bool BoundaryPolygonSet::ContainsBoundaryPoint(const BoundaryPointSet * const point) const
-{
-  Info FunctionInfo(__func__);
-  for (PointSet::const_iterator Runner = endpoints.begin(); Runner != endpoints.end(); Runner++) {
-    DoLog(0) && (Log() << Verbose(0) << "Checking against " << **Runner << endl);
-    if (point == (*Runner)) {
-      DoLog(0) && (Log() << Verbose(0) << " Contained." << endl);
-      return true;
-    }
-  }
-  DoLog(0) && (Log() << Verbose(0) << " Not contained." << endl);
-  return false;
-}
-;
-
-/** Checks whether point is any of the three endpoints this triangle contains.
- * \param *point TesselPoint to test
- * \return true - point is of the triangle, false - is not
- */
-bool BoundaryPolygonSet::ContainsBoundaryPoint(const TesselPoint * const point) const
-{
-  Info FunctionInfo(__func__);
-  for (PointSet::const_iterator Runner = endpoints.begin(); Runner != endpoints.end(); Runner++)
-    if (point == (*Runner)->node) {
-      DoLog(0) && (Log() << Verbose(0) << " Contained." << endl);
-      return true;
-    }
-  DoLog(0) && (Log() << Verbose(0) << " Not contained." << endl);
-  return false;
-}
-;
-
-/** Checks whether given array of \a *Points coincide with polygons's endpoints.
- * \param **Points pointer to an array of BoundaryPointSet
- * \param dim dimension of array
- * \return true - set of points is contained in polygon, false - is not
- */
-bool BoundaryPolygonSet::ContainsPresentTupel(const BoundaryPointSet * const * Points, const int dim) const
-{
-  Info FunctionInfo(__func__);
-  int counter = 0;
-  DoLog(1) && (Log() << Verbose(1) << "Polygon is " << *this << endl);
-  for (int i = 0; i < dim; i++) {
-    DoLog(1) && (Log() << Verbose(1) << " Testing endpoint " << *Points[i] << endl);
-    if (ContainsBoundaryPoint(Points[i])) {
-      counter++;
-    }
-  }
-
-  if (counter == dim)
-    return true;
-  else
-    return false;
-}
-;
-
-/** Checks whether given PointList coincide with polygons's endpoints.
- * \param &endpoints PointList
- * \return true - set of points is contained in polygon, false - is not
- */
-bool BoundaryPolygonSet::ContainsPresentTupel(const PointSet &endpoints) const
-{
-  Info FunctionInfo(__func__);
-  size_t counter = 0;
-  DoLog(1) && (Log() << Verbose(1) << "Polygon is " << *this << endl);
-  for (PointSet::const_iterator Runner = endpoints.begin(); Runner != endpoints.end(); Runner++) {
-    DoLog(1) && (Log() << Verbose(1) << " Testing endpoint " << **Runner << endl);
-    if (ContainsBoundaryPoint(*Runner))
-      counter++;
-  }
-
-  if (counter == endpoints.size())
-    return true;
-  else
-    return false;
-}
-;
-
-/** Checks whether given set of \a *Points coincide with polygons's endpoints.
- * \param *P pointer to BoundaryPolygonSet
- * \return true - is the very triangle, false - is not
- */
-bool BoundaryPolygonSet::ContainsPresentTupel(const BoundaryPolygonSet * const P) const
-{
-  return ContainsPresentTupel((const PointSet) P->endpoints);
-}
-;
-
-/** Gathers all the endpoints' triangles in a unique set.
- * \return set of all triangles
- */
-TriangleSet * BoundaryPolygonSet::GetAllContainedTrianglesFromEndpoints() const
-{
-  Info FunctionInfo(__func__);
-  pair<TriangleSet::iterator, bool> Tester;
-  TriangleSet *triangles = new TriangleSet;
-
-  for (PointSet::const_iterator Runner = endpoints.begin(); Runner != endpoints.end(); Runner++)
-    for (LineMap::const_iterator Walker = (*Runner)->lines.begin(); Walker != (*Runner)->lines.end(); Walker++)
-      for (TriangleMap::const_iterator Sprinter = (Walker->second)->triangles.begin(); Sprinter != (Walker->second)->triangles.end(); Sprinter++) {
-        //Log() << Verbose(0) << " Testing triangle " << *(Sprinter->second) << endl;
-        if (ContainsBoundaryTriangle(Sprinter->second)) {
-          Tester = triangles->insert(Sprinter->second);
-          if (Tester.second)
-            DoLog(0) && (Log() << Verbose(0) << "Adding triangle " << *(Sprinter->second) << endl);
-        }
-      }
-
-  DoLog(1) && (Log() << Verbose(1) << "The Polygon of " << endpoints.size() << " endpoints has " << triangles->size() << " unique triangles in total." << endl);
-  return triangles;
-}
-;
-
-/** Fills the endpoints of this polygon from the triangles attached to \a *line.
- * \param *line lines with triangles attached
- * \return true - polygon contains endpoints, false - line was NULL
- */
-bool BoundaryPolygonSet::FillPolygonFromTrianglesOfLine(const BoundaryLineSet * const line)
-{
-  Info FunctionInfo(__func__);
-  pair<PointSet::iterator, bool> Tester;
-  if (line == NULL)
-    return false;
-  DoLog(1) && (Log() << Verbose(1) << "Filling polygon from line " << *line << endl);
-  for (TriangleMap::const_iterator Runner = line->triangles.begin(); Runner != line->triangles.end(); Runner++) {
-    for (int i = 0; i < 3; i++) {
-      Tester = endpoints.insert((Runner->second)->endpoints[i]);
-      if (Tester.second)
-        DoLog(1) && (Log() << Verbose(1) << "  Inserting endpoint " << *((Runner->second)->endpoints[i]) << endl);
-    }
-  }
-
-  return true;
-}
-;
-
-/** output operator for BoundaryPolygonSet.
- * \param &ost output stream
- * \param &a boundary polygon
- */
-ostream &operator <<(ostream &ost, const BoundaryPolygonSet &a)
-{
-  ost << "[" << a.Nr << "|";
-  for (PointSet::const_iterator Runner = a.endpoints.begin(); Runner != a.endpoints.end();) {
-    ost << (*Runner)->node->getName();
-    Runner++;
-    if (Runner != a.endpoints.end())
-      ost << ",";
-  }
-  ost << "]";
-  return ost;
-}
-;
-
Index: c/BoundaryPolygonSet.hpp
===================================================================
--- src/BoundaryPolygonSet.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,57 +1,0 @@
-/*
- * BoundaryPolygonSet.hpp
- *
- *  Created on: Jul 29, 2010
- *      Author: heber
- */
-
-#ifndef BOUNDARYPOLYGONSET_HPP_
-#define BOUNDARYPOLYGONSET_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include "BoundaryMaps.hpp"
-
-#include <iostream>
-#include <set>
-
-class BoundaryPointSet;
-class BoundaryLineSet;
-class BoundaryTriangleSet;
-class TesselPoint;
-class Vector;
-
-/** Set of BoundaryPointSet.
- * This is just meant as a container for a group of endpoints, extending the node, line, triangle concept. However, this has
- * only marginally something to do with the tesselation. Hence, there is no incorporation into the bookkeeping of the Tesselation
- * class (i.e. no allocation, no deletion).
- * \note we assume that the set of endpoints reside (more or less) on a plane.
- */
-class BoundaryPolygonSet {
-  public:
-    BoundaryPolygonSet();
-    ~BoundaryPolygonSet();
-
-    Vector * GetNormalVector(const Vector &NormalVector) const;
-    void GetCenter(Vector *center) const;
-    bool ContainsBoundaryLine(const BoundaryLineSet * const line) const;
-    bool ContainsBoundaryPoint(const BoundaryPointSet * const point) const;
-    bool ContainsBoundaryPoint(const TesselPoint * const point) const;
-    bool ContainsBoundaryTriangle(const BoundaryTriangleSet * const point) const;
-    bool ContainsPresentTupel(const BoundaryPointSet * const * Points, const int dim) const;
-    bool ContainsPresentTupel(const BoundaryPolygonSet * const P) const;
-    bool ContainsPresentTupel(const PointSet &endpoints) const;
-    TriangleSet * GetAllContainedTrianglesFromEndpoints() const;
-    bool FillPolygonFromTrianglesOfLine(const BoundaryLineSet * const line);
-
-    PointSet endpoints;
-    int Nr;
-};
-
-std::ostream & operator << (std::ostream &ost, const BoundaryPolygonSet &a);
-
-#endif /* BOUNDARYPOLYGONSET_HPP_ */
Index: c/BoundaryTriangleSet.cpp
===================================================================
--- src/BoundaryTriangleSet.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,440 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * BoundaryTriangleSet.cpp
- *
- *  Created on: Jul 29, 2010
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include "BoundaryTriangleSet.hpp"
-
-#include <iostream>
-
-#include "BoundaryLineSet.hpp"
-#include "BoundaryPointSet.hpp"
-#include "TesselPoint.hpp"
-
-#include "Helpers/defs.hpp"
-
-#include "CodePatterns/Assert.hpp"
-#include "CodePatterns/Info.hpp"
-#include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
-#include "LinearAlgebra/Exceptions.hpp"
-#include "LinearAlgebra/Line.hpp"
-#include "LinearAlgebra/Plane.hpp"
-#include "LinearAlgebra/Vector.hpp"
-
-using namespace std;
-
-/** Constructor for BoundaryTriangleSet.
- */
-BoundaryTriangleSet::BoundaryTriangleSet() :
-  Nr(-1)
-{
-  Info FunctionInfo(__func__);
-  for (int i = 0; i < 3; i++) {
-    endpoints[i] = NULL;
-    lines[i] = NULL;
-  }
-}
-;
-
-/** Constructor for BoundaryTriangleSet with three lines.
- * \param *line[3] lines that make up the triangle
- * \param number number of triangle
- */
-BoundaryTriangleSet::BoundaryTriangleSet(class BoundaryLineSet * const line[3], const int number) :
-  Nr(number)
-{
-  Info FunctionInfo(__func__);
-  // set number
-  // set lines
-  for (int i = 0; i < 3; i++) {
-    lines[i] = line[i];
-    lines[i]->AddTriangle(this);
-  }
-  // get ascending order of endpoints
-  PointMap OrderMap;
-  for (int i = 0; i < 3; i++) {
-    // for all three lines
-    for (int j = 0; j < 2; j++) { // for both endpoints
-      OrderMap.insert(pair<int, class BoundaryPointSet *> (line[i]->endpoints[j]->Nr, line[i]->endpoints[j]));
-      // and we don't care whether insertion fails
-    }
-  }
-  // set endpoints
-  int Counter = 0;
-  DoLog(0) && (Log() << Verbose(0) << "New triangle " << Nr << " with end points: " << endl);
-  for (PointMap::iterator runner = OrderMap.begin(); runner != OrderMap.end(); runner++) {
-    endpoints[Counter] = runner->second;
-    DoLog(0) && (Log() << Verbose(0) << " " << *endpoints[Counter] << endl);
-    Counter++;
-  }
-  ASSERT(Counter >= 3,"We have a triangle with only two distinct endpoints!");
-};
-
-
-/** Destructor of BoundaryTriangleSet.
- * Removes itself from each of its lines' LineMap and removes them if necessary.
- * \note When removing triangles from a class Tesselation, use RemoveTesselationTriangle()
- */
-BoundaryTriangleSet::~BoundaryTriangleSet()
-{
-  Info FunctionInfo(__func__);
-  for (int i = 0; i < 3; i++) {
-    if (lines[i] != NULL) {
-      if (lines[i]->triangles.erase(Nr)) {
-        //Log() << Verbose(0) << "Triangle Nr." << Nr << " erased in line " << *lines[i] << "." << endl;
-      }
-      if (lines[i]->triangles.empty()) {
-        //Log() << Verbose(0) << *lines[i] << " is no more attached to any triangle, erasing." << endl;
-        delete (lines[i]);
-        lines[i] = NULL;
-      }
-    }
-  }
-  //Log() << Verbose(0) << "Erasing triangle Nr." << Nr << " itself." << endl;
-}
-;
-
-/** Calculates the normal vector for this triangle.
- * Is made unique by comparison with \a OtherVector to point in the other direction.
- * \param &OtherVector direction vector to make normal vector unique.
- */
-void BoundaryTriangleSet::GetNormalVector(const Vector &OtherVector)
-{
-  Info FunctionInfo(__func__);
-  // get normal vector
-  NormalVector = Plane((endpoints[0]->node->getPosition()),
-                       (endpoints[1]->node->getPosition()),
-                       (endpoints[2]->node->getPosition())).getNormal();
-
-  // make it always point inward (any offset vector onto plane projected onto normal vector suffices)
-  if (NormalVector.ScalarProduct(OtherVector) > 0.)
-    NormalVector.Scale(-1.);
-  DoLog(1) && (Log() << Verbose(1) << "Normal Vector is " << NormalVector << "." << endl);
-}
-;
-
-/** Finds the point on the triangle \a *BTS through which the line defined by \a *MolCenter and \a *x crosses.
- * We call Vector::GetIntersectionWithPlane() to receive the intersection point with the plane
- * Thus we test if it's really on the plane and whether it's inside the triangle on the plane or not.
- * The latter is done as follows: We calculate the cross point of one of the triangle's baseline with the line
- * given by the intersection and the third basepoint. Then, we check whether it's on the baseline (i.e. between
- * the first two basepoints) or not.
- * \param *out output stream for debugging
- * \param &MolCenter offset vector of line
- * \param &x second endpoint of line, minus \a *MolCenter is directional vector of line
- * \param &Intersection intersection on plane on return
- * \return true - \a *Intersection contains intersection on plane defined by triangle, false - zero vector if outside of triangle.
- */
-
-bool BoundaryTriangleSet::GetIntersectionInsideTriangle(const Vector & MolCenter, const Vector & x, Vector &Intersection) const
-{
-  Info FunctionInfo(__func__);
-  Vector CrossPoint;
-  Vector helper;
-
-  try {
-    Line centerLine = makeLineThrough(MolCenter, x);
-    Intersection = Plane(NormalVector, (endpoints[0]->node->getPosition())).GetIntersection(centerLine);
-
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Triangle is " << *this << "." << endl);
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Line is from " << MolCenter << " to " << x << "." << endl);
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Intersection is " << Intersection << "." << endl);
-
-    if (Intersection.DistanceSquared(endpoints[0]->node->getPosition()) < MYEPSILON) {
-      DoLog(1) && (Log() << Verbose(1) << "Intersection coindices with first endpoint." << endl);
-      return true;
-    }   else if (Intersection.DistanceSquared(endpoints[1]->node->getPosition()) < MYEPSILON) {
-      DoLog(1) && (Log() << Verbose(1) << "Intersection coindices with second endpoint." << endl);
-      return true;
-    }   else if (Intersection.DistanceSquared(endpoints[2]->node->getPosition()) < MYEPSILON) {
-      DoLog(1) && (Log() << Verbose(1) << "Intersection coindices with third endpoint." << endl);
-      return true;
-    }
-    // Calculate cross point between one baseline and the line from the third endpoint to intersection
-    int i = 0;
-    do {
-      Line line1 = makeLineThrough((endpoints[i%3]->node->getPosition()),(endpoints[(i+1)%3]->node->getPosition()));
-      Line line2 = makeLineThrough((endpoints[(i+2)%3]->node->getPosition()),Intersection);
-      CrossPoint = line1.getIntersection(line2);
-      helper = (endpoints[(i+1)%3]->node->getPosition()) - (endpoints[i%3]->node->getPosition());
-      CrossPoint -= (endpoints[i%3]->node->getPosition());  // cross point was returned as absolute vector
-      const double s = CrossPoint.ScalarProduct(helper)/helper.NormSquared();
-      DoLog(1) && (Log() << Verbose(1) << "INFO: Factor s is " << s << "." << endl);
-      if ((s < -MYEPSILON) || ((s-1.) > MYEPSILON)) {
-        DoLog(1) && (Log() << Verbose(1) << "INFO: Crosspoint " << CrossPoint << "outside of triangle." << endl);
-        return false;
-      }
-      i++;
-    } while (i < 3);
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Crosspoint " << CrossPoint << " inside of triangle." << endl);
-    return true;
-  }
-  catch (LinearAlgebraException &excp) {
-    Log() << Verbose(1) << boost::diagnostic_information(excp);
-    DoeLog(1) && (eLog() << Verbose(1) << "Alas! Intersection with plane failed - at least numerically - the intersection is not on the plane!" << endl);
-    return false;
-  }
-}
-;
-
-/** Finds the point on the triangle to the point \a *x.
- * We call Vector::GetIntersectionWithPlane() with \a * and the center of the triangle to receive an intersection point.
- * Then we check the in-plane part (the part projected down onto plane). We check whether it crosses one of the
- * boundary lines. If it does, we return this intersection as closest point, otherwise the projected point down.
- * Thus we test if it's really on the plane and whether it's inside the triangle on the plane or not.
- * The latter is done as follows: We calculate the cross point of one of the triangle's baseline with the line
- * given by the intersection and the third basepoint. Then, we check whether it's on the baseline (i.e. between
- * the first two basepoints) or not.
- * \param *x point
- * \param *ClosestPoint desired closest point inside triangle to \a *x, is absolute vector
- * \return Distance squared between \a *x and closest point inside triangle
- */
-double BoundaryTriangleSet::GetClosestPointInsideTriangle(const Vector &x, Vector &ClosestPoint) const
-{
-  Info FunctionInfo(__func__);
-  Vector Direction;
-
-  // 1. get intersection with plane
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Looking for closest point of triangle " << *this << " to " << x << "." << endl);
-  GetCenter(Direction);
-  try {
-    Line l = makeLineThrough(x, Direction);
-    ClosestPoint = Plane(NormalVector, (endpoints[0]->node->getPosition())).GetIntersection(l);
-  }
-  catch (LinearAlgebraException &excp) {
-    (ClosestPoint) = (x);
-  }
-
-  // 2. Calculate in plane part of line (x, intersection)
-  Vector InPlane = (x) - (ClosestPoint); // points from plane intersection to straight-down point
-  InPlane.ProjectOntoPlane(NormalVector);
-  InPlane += ClosestPoint;
-
-  DoLog(2) && (Log() << Verbose(2) << "INFO: Triangle is " << *this << "." << endl);
-  DoLog(2) && (Log() << Verbose(2) << "INFO: Line is from " << Direction << " to " << x << "." << endl);
-  DoLog(2) && (Log() << Verbose(2) << "INFO: In-plane part is " << InPlane << "." << endl);
-
-  // Calculate cross point between one baseline and the desired point such that distance is shortest
-  double ShortestDistance = -1.;
-  bool InsideFlag = false;
-  Vector CrossDirection[3];
-  Vector CrossPoint[3];
-  Vector helper;
-  for (int i = 0; i < 3; i++) {
-    // treat direction of line as normal of a (cut)plane and the desired point x as the plane offset, the intersect line with point
-    Direction = (endpoints[(i+1)%3]->node->getPosition()) - (endpoints[i%3]->node->getPosition());
-    // calculate intersection, line can never be parallel to Direction (is the same vector as PlaneNormal);
-    Line l = makeLineThrough((endpoints[i%3]->node->getPosition()), (endpoints[(i+1)%3]->node->getPosition()));
-    CrossPoint[i] = Plane(Direction, InPlane).GetIntersection(l);
-    CrossDirection[i] = CrossPoint[i] - InPlane;
-    CrossPoint[i] -= (endpoints[i%3]->node->getPosition());  // cross point was returned as absolute vector
-    const double s = CrossPoint[i].ScalarProduct(Direction)/Direction.NormSquared();
-    DoLog(2) && (Log() << Verbose(2) << "INFO: Factor s is " << s << "." << endl);
-    if ((s >= -MYEPSILON) && ((s-1.) <= MYEPSILON)) {
-          CrossPoint[i] += (endpoints[i%3]->node->getPosition());  // make cross point absolute again
-      DoLog(2) && (Log() << Verbose(2) << "INFO: Crosspoint is " << CrossPoint[i] << ", intersecting BoundaryLine between " << endpoints[i % 3]->node->getPosition() << " and " << endpoints[(i + 1) % 3]->node->getPosition() << "." << endl);
-      const double distance = CrossPoint[i].DistanceSquared(x);
-      if ((ShortestDistance < 0.) || (ShortestDistance > distance)) {
-        ShortestDistance = distance;
-        (ClosestPoint) = CrossPoint[i];
-      }
-    } else
-      CrossPoint[i].Zero();
-  }
-  InsideFlag = true;
-  for (int i = 0; i < 3; i++) {
-    const double sign = CrossDirection[i].ScalarProduct(CrossDirection[(i + 1) % 3]);
-    const double othersign = CrossDirection[i].ScalarProduct(CrossDirection[(i + 2) % 3]);
-
-    if ((sign > -MYEPSILON) && (othersign > -MYEPSILON)) // have different sign
-      InsideFlag = false;
-  }
-  if (InsideFlag) {
-    (ClosestPoint) = InPlane;
-    ShortestDistance = InPlane.DistanceSquared(x);
-  } else { // also check endnodes
-    for (int i = 0; i < 3; i++) {
-      const double distance = x.DistanceSquared(endpoints[i]->node->getPosition());
-      if ((ShortestDistance < 0.) || (ShortestDistance > distance)) {
-        ShortestDistance = distance;
-        (ClosestPoint) = (endpoints[i]->node->getPosition());
-      }
-    }
-  }
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Closest Point is " << ClosestPoint << " with shortest squared distance is " << ShortestDistance << "." << endl);
-  return ShortestDistance;
-}
-;
-
-/** Checks whether lines is any of the three boundary lines this triangle contains.
- * \param *line line to test
- * \return true - line is of the triangle, false - is not
- */
-bool BoundaryTriangleSet::ContainsBoundaryLine(const BoundaryLineSet * const line) const
-{
-  Info FunctionInfo(__func__);
-  for (int i = 0; i < 3; i++)
-    if (line == lines[i])
-      return true;
-  return false;
-}
-;
-
-/** Checks whether point is any of the three endpoints this triangle contains.
- * \param *point point to test
- * \return true - point is of the triangle, false - is not
- */
-bool BoundaryTriangleSet::ContainsBoundaryPoint(const BoundaryPointSet * const point) const
-{
-  Info FunctionInfo(__func__);
-  for (int i = 0; i < 3; i++)
-    if (point == endpoints[i])
-      return true;
-  return false;
-}
-;
-
-/** Checks whether point is any of the three endpoints this triangle contains.
- * \param *point TesselPoint to test
- * \return true - point is of the triangle, false - is not
- */
-bool BoundaryTriangleSet::ContainsBoundaryPoint(const TesselPoint * const point) const
-{
-  Info FunctionInfo(__func__);
-  for (int i = 0; i < 3; i++)
-    if (point == endpoints[i]->node)
-      return true;
-  return false;
-}
-;
-
-/** Checks whether three given \a *Points coincide with triangle's endpoints.
- * \param *Points[3] pointer to BoundaryPointSet
- * \return true - is the very triangle, false - is not
- */
-bool BoundaryTriangleSet::IsPresentTupel(const BoundaryPointSet * const Points[3]) const
-{
-  Info FunctionInfo(__func__);
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Checking " << Points[0] << "," << Points[1] << "," << Points[2] << " against " << endpoints[0] << "," << endpoints[1] << "," << endpoints[2] << "." << endl);
-  return (((endpoints[0] == Points[0]) || (endpoints[0] == Points[1]) || (endpoints[0] == Points[2])) && ((endpoints[1] == Points[0]) || (endpoints[1] == Points[1]) || (endpoints[1] == Points[2])) && ((endpoints[2] == Points[0]) || (endpoints[2] == Points[1]) || (endpoints[2] == Points[2])
-
-  ));
-}
-;
-
-/** Checks whether three given \a *Points coincide with triangle's endpoints.
- * \param *Points[3] pointer to BoundaryPointSet
- * \return true - is the very triangle, false - is not
- */
-bool BoundaryTriangleSet::IsPresentTupel(const BoundaryTriangleSet * const T) const
-{
-  Info FunctionInfo(__func__);
-  return (((endpoints[0] == T->endpoints[0]) || (endpoints[0] == T->endpoints[1]) || (endpoints[0] == T->endpoints[2])) && ((endpoints[1] == T->endpoints[0]) || (endpoints[1] == T->endpoints[1]) || (endpoints[1] == T->endpoints[2])) && ((endpoints[2] == T->endpoints[0]) || (endpoints[2] == T->endpoints[1]) || (endpoints[2] == T->endpoints[2])
-
-  ));
-}
-;
-
-/** Returns the endpoint which is not contained in the given \a *line.
- * \param *line baseline defining two endpoints
- * \return pointer third endpoint or NULL if line does not belong to triangle.
- */
-class BoundaryPointSet *BoundaryTriangleSet::GetThirdEndpoint(const BoundaryLineSet * const line) const
-{
-  Info FunctionInfo(__func__);
-  // sanity check
-  if (!ContainsBoundaryLine(line))
-    return NULL;
-  for (int i = 0; i < 3; i++)
-    if (!line->ContainsBoundaryPoint(endpoints[i]))
-      return endpoints[i];
-  // actually, that' impossible :)
-  return NULL;
-}
-;
-
-/** Returns the baseline which does not contain the given boundary point \a *point.
- * \param *point endpoint which is neither endpoint of the desired line
- * \return pointer to desired third baseline
- */
-class BoundaryLineSet *BoundaryTriangleSet::GetThirdLine(const BoundaryPointSet * const point) const
-{
-  Info FunctionInfo(__func__);
-  // sanity check
-  if (!ContainsBoundaryPoint(point))
-    return NULL;
-  for (int i = 0; i < 3; i++)
-    if (!lines[i]->ContainsBoundaryPoint(point))
-      return lines[i];
-  // actually, that' impossible :)
-  return NULL;
-}
-;
-
-/** Calculates the center point of the triangle.
- * Is third of the sum of all endpoints.
- * \param *center central point on return.
- */
-void BoundaryTriangleSet::GetCenter(Vector & center) const
-{
-  Info FunctionInfo(__func__);
-  center.Zero();
-  for (int i = 0; i < 3; i++)
-    (center) += (endpoints[i]->node->getPosition());
-  center.Scale(1. / 3.);
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Center is at " << center << "." << endl);
-}
-
-/**
- * gets the Plane defined by the three triangle Basepoints
- */
-Plane BoundaryTriangleSet::getPlane() const{
-  ASSERT(endpoints[0] && endpoints[1] && endpoints[2], "Triangle not fully defined");
-
-  return Plane(endpoints[0]->node->getPosition(),
-               endpoints[1]->node->getPosition(),
-               endpoints[2]->node->getPosition());
-}
-
-Vector BoundaryTriangleSet::getEndpoint(int i) const{
-  ASSERT(i>=0 && i<3,"Index of Endpoint out of Range");
-
-  return endpoints[i]->node->getPosition();
-}
-
-string BoundaryTriangleSet::getEndpointName(int i) const{
-  ASSERT(i>=0 && i<3,"Index of Endpoint out of Range");
-
-  return endpoints[i]->node->getName();
-}
-
-/** output operator for BoundaryTriangleSet.
- * \param &ost output stream
- * \param &a boundary triangle
- */
-ostream &operator <<(ostream &ost, const BoundaryTriangleSet &a)
-{
-  ost << "[" << a.Nr << "|" << a.getEndpointName(0) << "," << a.getEndpointName(1) << "," << a.getEndpointName(2) << "]";
-  //  ost << "[" << a.Nr << "|" << a.endpoints[0]->node->Name << " at " << *a.endpoints[0]->node->node << ","
-  //      << a.endpoints[1]->node->Name << " at " << *a.endpoints[1]->node->node << "," << a.endpoints[2]->node->Name << " at " << *a.endpoints[2]->node->node << "]";
-  return ost;
-}
-;
-
Index: c/BoundaryTriangleSet.hpp
===================================================================
--- src/BoundaryTriangleSet.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,61 +1,0 @@
-/*
- * BoundaryTriangleSet.hpp
- *
- *  Created on: Jul 29, 2010
- *      Author: heber
- */
-
-#ifndef BOUNDARYTRIANGLESET_HPP_
-#define BOUNDARYTRIANGLESET_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include "BoundaryMaps.hpp"
-#include "LinearAlgebra/Vector.hpp"
-
-class BoundaryLineSet;
-class BoundaryPointSet;
-class BoundaryTriangleSet;
-class Plane;
-class TesselPoint;
-
-class BoundaryTriangleSet {
-  public:
-    BoundaryTriangleSet();
-    BoundaryTriangleSet(class BoundaryLineSet * const line[3], const int number);
-    ~BoundaryTriangleSet();
-
-    void GetNormalVector(const Vector &NormalVector);
-    void GetCenter(Vector &center) const;
-    bool GetIntersectionInsideTriangle(const Vector & MolCenter, const Vector &x, Vector &Intersection) const;
-    double GetClosestPointInsideTriangle(const Vector &x, Vector &ClosestPoint) const;
-    bool ContainsBoundaryLine(const BoundaryLineSet * const line) const;
-    bool ContainsBoundaryPoint(const BoundaryPointSet * const point) const;
-    bool ContainsBoundaryPoint(const TesselPoint * const point) const;
-    class BoundaryPointSet *GetThirdEndpoint(const BoundaryLineSet * const line) const;
-    class BoundaryLineSet *GetThirdLine(const BoundaryPointSet * const point) const;
-    bool IsPresentTupel(const BoundaryPointSet * const Points[3]) const;
-    bool IsPresentTupel(const BoundaryTriangleSet * const T) const;
-
-    Plane getPlane() const;
-    Vector getEndpoint(int) const;
-    std::string getEndpointName(int) const;
-
-    class BoundaryPointSet *endpoints[3];
-    class BoundaryLineSet *lines[3];
-    Vector NormalVector;
-    Vector SphereCenter;
-    int Nr;
-
-  private:
-
-};
-
-std::ostream & operator << (std::ostream &ost, const BoundaryTriangleSet &a);
-
-
-#endif /* BOUNDARYTRIANGLESET_HPP_ */
Index: c/CandidateForTesselation.cpp
===================================================================
--- src/CandidateForTesselation.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,189 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * CandidateForTesselation.cpp
- *
- *  Created on: Jul 29, 2010
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include "CandidateForTesselation.hpp"
-
-#include <iostream>
-#include <iomanip>
-
-#include "BoundaryLineSet.hpp"
-#include "BoundaryPointSet.hpp"
-#include "TesselPoint.hpp"
-
-#include "CodePatterns/Assert.hpp"
-#include "CodePatterns/Info.hpp"
-//#include "Line.hpp"
-#include "linkedcell.hpp"
-#include "CodePatterns/Log.hpp"
-//#include "Plane.hpp"
-#include "LinearAlgebra/Vector.hpp"
-#include "CodePatterns/Verbose.hpp"
-
-using namespace std;
-
-
-const double CandidateForTesselation::HULLEPSILON = 1e-9;
-
-
-/** Constructor of class CandidateForTesselation.
- */
-CandidateForTesselation::CandidateForTesselation(BoundaryLineSet* line) :
-  BaseLine(line),
-  ThirdPoint(NULL),
-  T(NULL),
-  ShortestAngle(2. * M_PI),
-  OtherShortestAngle(2. * M_PI)
-{
-  Info FunctionInfo(__func__);
-}
-;
-
-/** Constructor of class CandidateForTesselation.
- */
-CandidateForTesselation::CandidateForTesselation(TesselPoint *candidate, BoundaryLineSet* line, BoundaryPointSet* point, const Vector &OptCandidateCenter, const Vector &OtherOptCandidateCenter) :
-  BaseLine(line),
-  ThirdPoint(point),
-  T(NULL),
-  OptCenter(OptCandidateCenter),
-  OtherOptCenter(OtherOptCandidateCenter),
-  ShortestAngle(2. * M_PI),
-  OtherShortestAngle(2. * M_PI)
-{
-  Info FunctionInfo(__func__);
-};
-
-
-/** Destructor for class CandidateForTesselation.
- */
-CandidateForTesselation::~CandidateForTesselation()
-{
-}
-;
-
-/** Checks validity of a given sphere of a candidate line.
- * Sphere must touch all candidates and the baseline endpoints and there must be no other atoms inside.
- * \param RADIUS radius of sphere
- * \param *LC LinkedCell structure with other atoms
- * \return true - sphere is valid, false - sphere contains other points
- */
-bool CandidateForTesselation::CheckValidity(const double RADIUS, const LinkedCell *LC) const
-{
-  Info FunctionInfo(__func__);
-
-  const double radiusSquared = RADIUS * RADIUS;
-  list<const Vector *> VectorList;
-  VectorList.push_back(&OptCenter);
-  //VectorList.push_back(&OtherOptCenter);  // don't check the other (wrong) center
-
-  if (!pointlist.empty())
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Checking whether sphere contains candidate list and baseline " << *BaseLine->endpoints[0] << "<->" << *BaseLine->endpoints[1] << " only ..." << endl);
-  else
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Checking whether sphere with no candidates contains baseline " << *BaseLine->endpoints[0] << "<->" << *BaseLine->endpoints[1] << " only ..." << endl);
-  // check baseline for OptCenter and OtherOptCenter being on sphere's surface
-  for (list<const Vector *>::const_iterator VRunner = VectorList.begin(); VRunner != VectorList.end(); ++VRunner) {
-    for (int i = 0; i < 2; i++) {
-      const double distance = fabs((*VRunner)->DistanceSquared(BaseLine->endpoints[i]->node->getPosition()) - radiusSquared);
-      if (distance > HULLEPSILON) {
-        DoeLog(1) && (eLog() << Verbose(1) << "Endpoint " << *BaseLine->endpoints[i] << " is out of sphere at " << *(*VRunner) << " by " << distance << "." << endl);
-        return false;
-      }
-    }
-  }
-
-  // check Candidates for OptCenter and OtherOptCenter being on sphere's surface
-  for (TesselPointList::const_iterator Runner = pointlist.begin(); Runner != pointlist.end(); ++Runner) {
-    const TesselPoint *Walker = *Runner;
-    for (list<const Vector *>::const_iterator VRunner = VectorList.begin(); VRunner != VectorList.end(); ++VRunner) {
-      const double distance = fabs((*VRunner)->DistanceSquared(Walker->getPosition()) - radiusSquared);
-      if (distance > HULLEPSILON) {
-        DoeLog(1) && (eLog() << Verbose(1) << "Candidate " << *Walker << " is out of sphere at " << *(*VRunner) << " by " << distance << "." << endl);
-        return false;
-      } else {
-        DoLog(1) && (Log() << Verbose(1) << "Candidate " << *Walker << " is inside by " << distance << "." << endl);
-      }
-    }
-  }
-
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Checking whether sphere contains no others points ..." << endl);
-  bool flag = true;
-  for (list<const Vector *>::const_iterator VRunner = VectorList.begin(); VRunner != VectorList.end(); ++VRunner) {
-    // get all points inside the sphere
-    TesselPointList *ListofPoints = LC->GetPointsInsideSphere(RADIUS, (*VRunner));
-
-    DoLog(1) && (Log() << Verbose(1) << "The following atoms are inside sphere at " << (*VRunner) << ":" << endl);
-    for (TesselPointList::const_iterator Runner = ListofPoints->begin(); Runner != ListofPoints->end(); ++Runner)
-      DoLog(1) && (Log() << Verbose(1) << "  " << *(*Runner) << " with distance " << (*Runner)->distance(*(*VRunner)) << "." << endl);
-
-    // remove baseline's endpoints and candidates
-    for (int i = 0; i < 2; i++) {
-      DoLog(1) && (Log() << Verbose(1) << "INFO: removing baseline tesselpoint " << *BaseLine->endpoints[i]->node << "." << endl);
-      ListofPoints->remove(BaseLine->endpoints[i]->node);
-    }
-    for (TesselPointList::const_iterator Runner = pointlist.begin(); Runner != pointlist.end(); ++Runner) {
-      DoLog(1) && (Log() << Verbose(1) << "INFO: removing candidate tesselpoint " << *(*Runner) << "." << endl);
-      ListofPoints->remove(*Runner);
-    }
-    if (!ListofPoints->empty()) {
-      DoeLog(1) && (eLog() << Verbose(1) << "CheckValidity: There are still " << ListofPoints->size() << " points inside the sphere." << endl);
-      flag = false;
-      DoeLog(1) && (eLog() << Verbose(1) << "External atoms inside of sphere at " << *(*VRunner) << ":" << endl);
-      for (TesselPointList::const_iterator Runner = ListofPoints->begin(); Runner != ListofPoints->end(); ++Runner)
-        DoeLog(1) && (eLog() << Verbose(1) << "  " << *(*Runner) << " at distance " << setprecision(13) << (*Runner)->distance(*(*VRunner)) << setprecision(6) << "." << endl);
-
-      // check with animate_sphere.tcl VMD script
-      if (ThirdPoint != NULL) {
-        DoeLog(1) && (eLog() << Verbose(1) << "Check by: animate_sphere 0 " << BaseLine->endpoints[0]->Nr + 1 << " " << BaseLine->endpoints[1]->Nr + 1 << " " << ThirdPoint->Nr + 1 << " " << RADIUS << " " << OldCenter[0] << " " << OldCenter[1] << " " << OldCenter[2] << " " << (*VRunner)->at(0) << " " << (*VRunner)->at(1) << " " << (*VRunner)->at(2) << endl);
-      } else {
-        DoeLog(1) && (eLog() << Verbose(1) << "Check by: ... missing third point ..." << endl);
-        DoeLog(1) && (eLog() << Verbose(1) << "Check by: animate_sphere 0 " << BaseLine->endpoints[0]->Nr + 1 << " " << BaseLine->endpoints[1]->Nr + 1 << " ??? " << RADIUS << " " << OldCenter[0] << " " << OldCenter[1] << " " << OldCenter[2] << " " << (*VRunner)->at(0) << " " << (*VRunner)->at(1) << " " << (*VRunner)->at(2) << endl);
-      }
-    }
-    delete (ListofPoints);
-
-  }
-  return flag;
-}
-;
-
-/** output operator for CandidateForTesselation.
- * \param &ost output stream
- * \param &a boundary line
- */
-ostream & operator <<(ostream &ost, const CandidateForTesselation &a)
-{
-  ost << "[" << a.BaseLine->Nr << "|" << a.BaseLine->endpoints[0]->node->getName() << "," << a.BaseLine->endpoints[1]->node->getName() << "] with ";
-  if (a.pointlist.empty())
-    ost << "no candidate.";
-  else {
-    ost << "candidate";
-    if (a.pointlist.size() != 1)
-      ost << "s ";
-    else
-      ost << " ";
-    for (TesselPointList::const_iterator Runner = a.pointlist.begin(); Runner != a.pointlist.end(); Runner++)
-      ost << *(*Runner) << " ";
-    ost << " at angle " << (a.ShortestAngle) << ".";
-  }
-
-  return ost;
-}
-;
-
Index: c/CandidateForTesselation.hpp
===================================================================
--- src/CandidateForTesselation.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,54 +1,0 @@
-/*
- * CandidateForTesselation.hpp
- *
- *  Created on: Jul 29, 2010
- *      Author: heber
- */
-
-#ifndef CANDIDATEFORTESSELATION_HPP_
-#define CANDIDATEFORTESSELATION_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include "BoundaryMaps.hpp"
-#include "LinearAlgebra/Vector.hpp"
-
-#include <list>
-#include <set>
-
-class BoundaryLineSet;
-class BoundaryPointSet;
-class BoundaryTriangleSet;
-class LinkedCell;
-class TesselPoint;
-
-class CandidateForTesselation {
-  public :
-  CandidateForTesselation(BoundaryLineSet* currentBaseLine);
-  CandidateForTesselation(TesselPoint* candidate, BoundaryLineSet* currentBaseLine, BoundaryPointSet *point, const Vector &OptCandidateCenter, const Vector &OtherOptCandidateCenter);
-  ~CandidateForTesselation();
-
-  bool CheckValidity(const double RADIUS, const class LinkedCell *LC) const;
-
-  TesselPointList pointlist;
-  const BoundaryLineSet * BaseLine;
-  const BoundaryPointSet * ThirdPoint;
-  const BoundaryTriangleSet *T;
-  Vector OldCenter;
-  Vector OptCenter;
-  Vector OtherOptCenter;
-  double ShortestAngle;
-  double OtherShortestAngle;
-
-  private:
-  static const double HULLEPSILON; //!< TODO: Get rid of HULLEPSILON, points to numerical instabilities
-};
-
-std::ostream & operator <<(std::ostream &ost, const  CandidateForTesselation &a);
-
-
-#endif /* CANDIDATEFORTESSELATION_HPP_ */
Index: src/Descriptors/AtomIdDescriptor.hpp
===================================================================
--- src/Descriptors/AtomIdDescriptor.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Descriptors/AtomIdDescriptor.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -15,5 +15,5 @@
 
 
-#include "Helpers/defs.hpp"
+#include "types.hpp"
 #include "Descriptors/AtomDescriptor.hpp"
 
Index: src/Descriptors/AtomTypeDescriptor.cpp
===================================================================
--- src/Descriptors/AtomTypeDescriptor.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Descriptors/AtomTypeDescriptor.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -25,5 +25,5 @@
 #include "atom.hpp"
 #include "World.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 
 AtomTypeDescriptor_impl::AtomTypeDescriptor_impl(const element* _type) :
Index: src/Dynamics/LinearInterpolationBetweenSteps.hpp
===================================================================
--- src/Dynamics/LinearInterpolationBetweenSteps.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Dynamics/LinearInterpolationBetweenSteps.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -25,5 +25,4 @@
 #include "Dynamics/MinimiseConstrainedPotential.hpp"
 #include "molecule.hpp"
-#include "parser.hpp"
 #include "World.hpp"
 
Index: src/Dynamics/MinimiseConstrainedPotential.cpp
===================================================================
--- src/Dynamics/MinimiseConstrainedPotential.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Dynamics/MinimiseConstrainedPotential.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,12 +26,12 @@
 #include "atom.hpp"
 #include "config.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "CodePatterns/enumeration.hpp"
 #include "CodePatterns/Info.hpp"
 #include "CodePatterns/Verbose.hpp"
 #include "CodePatterns/Log.hpp"
+#include "Fragmentation/ForceMatrix.hpp"
 #include "Helpers/helpers.hpp"
 #include "molecule.hpp"
-#include "parser.hpp"
 #include "LinearAlgebra/Plane.hpp"
 #include "World.hpp"
Index: src/Dynamics/VerletForceIntegration.hpp
===================================================================
--- src/Dynamics/VerletForceIntegration.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Dynamics/VerletForceIntegration.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -21,7 +21,7 @@
 #include "CodePatterns/Verbose.hpp"
 #include "Dynamics/MinimiseConstrainedPotential.hpp"
+#include "Fragmentation/ForceMatrix.hpp"
 #include "Helpers/helpers.hpp"
 #include "LinearAlgebra/Vector.hpp"
-#include "parser.hpp"
 #include "ThermoStatContainer.hpp"
 #include "Thermostats/Berendsen.hpp"
Index: src/Element/Hbondangle.db
===================================================================
--- src/Element/Hbondangle.db	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/Hbondangle.db	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+# atomicnumber angles for single, double and triple bond (-1 no angle)
+1	180	-1	-1
+5	180	131.0	109.2
+6	180	120	109.47
+7	180	110	106.67
+8	180	104.5	-1
+14	180	120	109.47
+15	180	-1	-1
+16	180	-1	-1
+17	180 -1 -1
+20	180	120	109.47
+34	180 -1 -1
+35	180 -1 -1
Index: src/Element/Hbonddistance.db
===================================================================
--- src/Element/Hbonddistance.db	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/Hbonddistance.db	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,14 @@
+#atomic number bond distances for single, double and triple bond (-1 no bond)
+1	0.74	-1	-1
+2	0.77429209	-1	-1
+5	1.23	1.19	1.18
+6	1.09	1.076	1.06
+7	1.04	1.02	1.01
+8	0.96	0.957	-1
+14	1.48	1.48	1.48
+15	1.42	-1	-1
+16	1.35	-1	-1
+17	1.29	-1	-1
+20	1.09	1.09	-1
+34	1.47	-1	-1
+35	1.44	-1	-1
Index: src/Element/Makefile.am
===================================================================
--- src/Element/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,54 @@
+# PLEASE adhere to the alphabetical ordering in this Makefile!
+# Also indentation by a single tab
+
+ELEMENTSOURCE = \
+	Element/element.cpp \
+	Element/periodentafel.cpp \
+	Element/elements_db.cpp
+				  
+ELEMENTHEADER = \
+	Element/element.hpp \
+	Element/periodentafel.hpp \
+	Element/elements_db.hpp
+
+
+noinst_LTLIBRARIES += libMolecuilderElement.la
+libMolecuilderElement_la_includedir = $(includedir)/MoleCuilder/Element/
+
+nobase_libMolecuilderElement_la_include_HEADERS = ${ELEMENTHEADER}
+
+## Define the source file list for the "libexample-@MOLECUILDER_API_VERSION@.la"
+## target.  Note that @MOLECUILDER_API_VERSION@ is not interpreted by Automake and
+## will therefore be treated as if it were literally part of the target name,
+## and the variable name derived from that.
+## The file extension .cc is recognized by Automake, and makes it produce
+## rules which invoke the C++ compiler to produce a libtool object file (.lo)
+## from each source file.  Note that it is not necessary to list header files
+## which are already listed elsewhere in a _HEADERS variable assignment.
+libMolecuilderElement_la_SOURCES = ${ELEMENTSOURCE}
+
+## Instruct libtool to include ABI version information in the generated shared
+## library file (.so).  The library ABI version is defined in configure.ac, so
+## that all version information is kept in one place.
+libMolecuilderElement_la_LDFLAGS = -version-info $(MOLECUILDER_SO_VERSION)
+
+## The generated configuration header is installed in its own subdirectory of
+## $(libdir).  The reason for this is that the configuration information put
+## into this header file describes the target platform the installed library
+## has been built for.  Thus the file must not be installed into a location
+## intended for architecture-independent files, as defined by the Filesystem
+## Hierarchy Standard (FHS).
+## The nodist_ prefix instructs Automake to not generate rules for including
+## the listed files in the distribution on 'make dist'.  Files that are listed
+## in _HEADERS variables are normally included in the distribution, but the
+## configuration header file is generated at configure time and should not be
+## shipped with the source tarball.
+#libMolecuilderElement_libincludedir = $(libdir)/MoleCuilder/include
+#nodist_libMolecuilderElement_libinclude_HEADERS = $(top_builddir)/libmolecuilder_config.h
+
+## Install the generated pkg-config file (.pc) into the expected location for
+## architecture-dependent package configuration information.  Occasionally,
+## pkg-config files are also used for architecture-independent data packages,
+## in which case the correct install location would be $(datadir)/pkgconfig.
+#pkgconfigdir = $(libdir)/pkgconfig
+#pkgconfig_DATA = $(top_builddir)/MoleCuilder.pc
Index: src/Element/element.cpp
===================================================================
--- src/Element/element.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/element.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,239 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/** \file element.cpp
+ * 
+ * Function implementations for the class element.
+ * 
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <iomanip>
+#include <fstream>
+
+#include "CodePatterns/Assert.hpp"
+#include "CodePatterns/Log.hpp"
+#include "element.hpp"
+
+using namespace std;
+
+/************************************* Functions for class element **********************************/
+
+/** Constructor of class element.
+ */
+element::element() :
+  mass(0),
+  CovalentRadius(0),
+  Electronegativity(0.),
+  VanDerWaalsRadius(0),
+	Z(0),
+	period(""),
+	group(""),
+	block(""),
+	Valence(0),
+	NoValenceOrbitals(0),
+	name(""),
+	symbol("")
+{
+  for (size_t i =0; i<3;++i)
+    color[i] = (unsigned char)0;
+  for (size_t i =0; i<3;++i)
+    HBondDistance[i] = 0.;
+  for (size_t i =0; i<3;++i)
+    HBondAngle[i] = 0.;
+};
+
+element::element(const element &src) :
+  mass(src.mass),
+  CovalentRadius(src.CovalentRadius),
+  Electronegativity(src.Electronegativity),
+  VanDerWaalsRadius(src.VanDerWaalsRadius),
+  Z(src.Z),
+  period(src.period),
+  group(src.group),
+  block(src.block),
+  Valence(src.Valence),
+  NoValenceOrbitals(src.NoValenceOrbitals),
+  name(src.name),
+  symbol(src.symbol)
+{
+  for (size_t i =0; i<3;++i)
+    color[i] = src.color[i];
+  for (size_t i =0; i<3;++i)
+    HBondDistance[i] = src.HBondDistance[i];
+  for (size_t i =0; i<3;++i)
+    HBondAngle[i] = src.HBondAngle[i];
+}
+
+/** Destructor of class element.
+ */
+element::~element() {};
+
+element &element::operator=(const element &src){
+  if(this!=&src){
+    mass=src.mass;
+    CovalentRadius=src.CovalentRadius;
+    Electronegativity=src.Electronegativity;
+    VanDerWaalsRadius=src.VanDerWaalsRadius;
+    Z=src.Z;
+    period = src.period;
+    group = src.group;
+    block = src.block;
+    Valence=src.Valence;
+    NoValenceOrbitals=src.NoValenceOrbitals;
+    for (size_t i =0; i<3;++i)
+      color[i] = src.color[i];
+    for (size_t i =0; i<3;++i)
+      HBondDistance[i] = src.HBondDistance[i];
+    for (size_t i =0; i<3;++i)
+      HBondAngle[i] = src.HBondAngle[i];
+    name=src.name;
+    symbol=src.symbol;
+  }
+  return *this;
+}
+
+/** Prints element data to \a *out.
+ * \param *out outstream
+ */
+bool element::Output(ostream * const out) const
+{ 
+  if (out != NULL) {
+    *out << name << "\t" << symbol << "\t" << period << "\t" << group << "\t" << block << "\t" << Z << "\t" << mass << "\t" << CovalentRadius << "\t" << VanDerWaalsRadius << endl;
+    //*out << Z << "\t"  << fixed << setprecision(11) << showpoint << mass << "g/mol\t" << name << "\t" << symbol << "\t" << endl;
+    return true;
+  } else
+    return false;
+};
+
+/** Prints element data to \a *out.
+ * \param *out outstream
+ * \param No  cardinal number of element
+ * \param NoOfAtoms total number of atom of this element type
+ */
+bool element::Checkout(ostream * const out, const int Number, const int NoOfAtoms) const
+{ 
+  if (out != NULL) {
+    *out << "Ion_Type" << Number << "\t" << NoOfAtoms << "\t" << Z << "\t1.0\t3\t3\t" << fixed << setprecision(11) << showpoint << mass << "\t" << name << "\t" << symbol <<endl;
+    return true;
+  } else
+    return false;
+};
+
+atomicNumber_t element::getNumber() const{
+  return Z;
+}
+
+double element::getMass() const
+{
+  return mass;
+}
+
+double element::getCovalentRadius() const
+{
+  return CovalentRadius;
+}
+
+const unsigned char * element::getColor() const
+{
+  return color;
+}
+
+double element::getElectronegativity() const
+{
+  return Electronegativity;
+}
+
+double element::getVanDerWaalsRadius() const
+{
+  return VanDerWaalsRadius;
+}
+
+int element::getAtomicNumber() const
+{
+  return Z;
+}
+
+double element::getValence() const
+{
+  return Valence;
+}
+
+int element::getNoValenceOrbitals() const
+{
+  return NoValenceOrbitals;
+}
+
+double element::getHBondDistance(const size_t i) const
+{
+  ASSERT((i<3), "Access to element::HBondDistance out of bounds.");
+  return HBondDistance[i];
+}
+
+double element::getHBondAngle(const size_t i) const
+{
+  ASSERT((i<3), "Access to element::HBondAngle out of bounds.");
+  return HBondAngle[i];
+}
+
+const string &element::getSymbol() const{
+  return symbol;
+}
+
+void element::setSymbol(const std::string &temp)
+{
+  symbol = temp;
+}
+
+const std::string &element::getName() const{
+  return name;
+}
+
+void element::setName(const std::string &temp)
+{
+  name = temp;
+}
+
+/** Comparison operator for stub of Element.
+ *
+ * @param other other instance to compare to
+ * @return true if all member variables have the same contents.
+ */
+bool element::operator==(const element &other) const
+{
+  if (mass != other.mass) return false;
+  if (CovalentRadius != other.CovalentRadius) return false;
+  if (Electronegativity != other.Electronegativity) return false;
+  if (VanDerWaalsRadius != other.VanDerWaalsRadius) return false;
+  if (Z != other.Z) return false;
+  if (period != other.period) return false;
+  if (group != other.group) return false;
+  if (block != other.block) return false;
+  if (Valence != other.Valence) return false;
+  if (NoValenceOrbitals != other.NoValenceOrbitals) return false;
+  for (size_t i = 0; i < 3; ++i)
+    if (HBondDistance[i] != other.HBondDistance[i]) return false;
+  for (size_t i = 0; i < 3; ++i)
+    if (HBondAngle[i] != other.HBondAngle[i]) return false;
+  for (size_t i = 0; i < 3; ++i)
+    if (color[i] != other.color[i]) return false;
+  if (name != other.name) return false;
+  if (symbol != other.symbol) return false;
+  return true;
+}
+
+std::ostream &operator<<(std::ostream &ost,const element &elem){
+  ost << elem.getName() << "(" << elem.getNumber() << ")";
+  return ost;
+}
+
Index: src/Element/element.hpp
===================================================================
--- src/Element/element.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/element.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,114 @@
+/*
+ * element.hpp
+ *
+ *  Created on: Aug 3, 2009
+ *      Author: heber
+ */
+
+#ifndef ELEMENT_HPP_
+#define ELEMENT_HPP_
+
+/*********************************************** includes ***********************************/
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <iosfwd>
+#include <string>
+
+#include "types.hpp"
+
+#include "boost/serialization/array.hpp"
+#include "boost/serialization/string.hpp"
+
+class periodentafel;
+
+/********************************************** declarations *******************************/
+
+/** Chemical element.
+ * Class incorporates data for a certain chemical element to be referenced from atom class.
+ */
+class element {
+  friend class periodentafel;
+  public:
+    element();
+    element(const element&);
+    ~element();
+
+    element &operator=(const element&);
+
+    // accessor functions
+    atomicNumber_t getNumber() const;
+    double getMass() const;
+    const unsigned char *getColor() const;
+    double getCovalentRadius() const;
+    double getElectronegativity() const;
+    double getVanDerWaalsRadius() const;
+    int getAtomicNumber() const;
+    double getValence() const;
+    int getNoValenceOrbitals() const;
+    double getHBondDistance(const size_t i) const;
+    double getHBondAngle(const size_t i) const;
+
+    const std::string &getSymbol() const;
+    void setSymbol(const std::string &temp);
+
+    const std::string &getName() const;
+    void setName(const std::string &temp);
+
+    //> print element entries to screen
+    bool Output(std::ostream * const out) const;
+    bool Checkout(std::ostream * const out, const int No, const int NoOfAtoms) const;
+
+    bool operator==(const element &other) const;
+
+    bool operator!=(const element &other) const {
+      return !(*this == other);
+    }
+
+  private:
+    friend class boost::serialization::access;
+    // serialization
+    template<class Archive>
+    void serialize(Archive & ar, const unsigned int version)
+    {
+      ar & mass;
+      ar & CovalentRadius;
+      ar & Electronegativity;
+      ar & VanDerWaalsRadius;
+      ar & Z;
+      ar & period;
+      ar & group;
+      ar & block;
+      ar & Valence;
+      ar & NoValenceOrbitals;
+      ar & boost::serialization::make_array<double>(HBondDistance, 3);
+      ar & boost::serialization::make_array<double>(HBondAngle, 3);
+      ar & boost::serialization::make_array<unsigned char>(color, 3);
+      ar & name;
+      ar & symbol;
+    }
+
+    double mass;    //!< mass in g/mol
+    double CovalentRadius;  //!< covalent radius
+    double Electronegativity; //!< electronegativity in Pauling units
+    double VanDerWaalsRadius;  //!< can-der-Waals radius
+    int Z;          //!< atomic number
+    std::string period;    //!< period: n quantum number
+    std::string group;    //!< group: l quantum number
+    std::string block;    //!< block: l quantum number
+    double Valence;   //!< number of valence electrons for this element
+    int NoValenceOrbitals;  //!< number of valence orbitals, used for determining bond degree in molecule::CreateConnectmatrix()
+    double HBondDistance[3]; //!< distance in Angstrom of this element to hydrogen  (for single, double and triple bonds)
+    double HBondAngle[3];     //!< typical angle for one, two, three bonded hydrogen (in degrees)
+    unsigned char color[3];   //!< typical color for this element (from Jmol)
+
+    std::string name;  //!< atom name, i.e. "Hydrogen"
+    std::string symbol; //!< short form of the atom, i.e. "H"
+};
+
+std::ostream &operator<<(std::ostream&,const element&);
+
+#endif /* ELEMENT_HPP_ */
Index: src/Element/elements.db
===================================================================
--- src/Element/elements.db	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/elements.db	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,112 @@
+#	Covalent	radius	of	each	element	in	Angstroem	from	CSD	(binding	is:	[Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t]	with	t	=	0.4A
+#Element	Name	Symbol	Period	Group	Block	Atomic	Number	AtomicWeight	Covalent	Radius	vdW	Radius
+Hydrogen	H	1	1	s	1	1.008	0.23	1.09
+Helium	He	1	18	p	2	4.003	1.5	1.4
+Lithium	Li	2	1	s	3	6.941	0.68	1.82
+Beryllium	Be	2	2	s	4	9.012	0.35	2
+Boron	B	2	13	p	5	10.811	0.83	2
+Carbon	C	2	14	p	6	12.011	0.68	1.7
+Nitrogen	N	2	15	p	7	14.007	0.68	1.55
+Oxygen	O	2	16	p	8	15.999	0.68	1.52
+Fluorine	F	2	17	p	9	18.998	0.64	1.47
+Neon	Ne	2	18	p	10	20.18	1.5	1.54
+Sodium	Na	3	1	s	11	22.991	0.97	2.27
+Magnesium	Mg	3	2	s	12	24.305	1.1	1.73
+Aluminium	Al	3	13	p	13	26.982	1.35	2
+Silicon	Si	3	14	p	14	28.086	1.2	2.1
+Phosphorus	P	3	15	p	15	30.974	1.05	1.8
+Sulphur	S	3	16	p	16	32.066	1.02	1.8
+Chlorine	Cl	3	17	p	17	35.453	0.99	1.75
+Argon	Ar	3	18	p	18	39.948	1.51	1.88
+Potassium	K	4	1	s	19	39.098	1.33	2.75
+Calcium	Ca	4	2	s	20	40.078	0.99	2
+Scandium	Sc	4	3	d	21	44.956	1.44	2
+Titanium	Ti	4	4	d	22	47.867	1.47	2
+Vanadium	V	4	5	d	23	50.942	1.33	2
+Chromium	Cr	4	6	d	24	51.996	1.35	2
+Manganese	Mn	4	7	d	25	54.938	1.35	2
+Iron	Fe	4	8	d	26	55.845	1.34	2
+Cobalt	Co	4	9	d	27	58.933	1.33	2
+Nickel	Ni	4	10	d	28	58.693	1.5	1.63
+Copper	Cu	4	11	d	29	63.546	1.52	1.4
+Zinc	Zn	4	12	d	30	65.39	1.45	1.39
+Gallium	Ga	4	13	p	31	69.723	1.22	1.87
+Germanium	Ge	4	14	p	32	72.61	1.17	2
+Arsenic	As	4	15	p	33	74.922	1.21	1.85
+Selenium	Se	4	16	p	34	78.96	1.22	1.9
+Bromine	Br	4	17	p	35	79.904	1.21	1.85
+Krypton	Kr	4	18	p	36	83.8	1.5	2.02
+Rubidium	Rb	5	1	s	37	85.468	1.47	2
+Strontium	Sr	5	2	s	38	87.62	1.12	2
+Yttrium	Y	5	3	d	39	88.906	1.78	2
+Zirconium	Zr	5	4	d	40	91.224	1.56	2
+Niobium	Nb	5	5	d	41	92.906	1.48	2
+Molybdenum	Mo	5	6	d	42	95.94	1.47	2
+Technetium	Tc	5	7	d	43	98	1.35	2
+Ruthenium	Ru	5	8	d	44	101.07	1.4	2
+Rhodium	Rh	5	9	d	45	102.906	1.45	2
+Palladium	Pd	5	10	d	46	106.42	1.5	1.63
+Silver	Ag	5	11	d	47	107.868	1.59	1.72
+Cadmium	Cd	5	12	d	48	112.411	1.69	1.58
+Indium	In	5	13	p	49	114.818	1.63	1.93
+Tin	Sn	5	14	p	50	118.71	1.46	2.17
+Antimony	Sb	5	15	p	51	121.76	1.46	2
+Tellurium	Te	5	16	p	52	127.6	1.47	2.06
+Iodine	I	5	17	p	53	126.904	1.4	1.98
+Xenon	Xe	5	18	p	54	131.29	1.5	2.16
+Caesium	Cs	6	1	s	55	132.905	1.67	2
+Barium	Ba	6	2	s	56	137.327	1.34	2
+Lanthanum	La	6Lan	19	f	57	138.906	1.87	2
+Cerium	Ce	6Lan	19	f	58	140.116	1.83	2
+Praseodymium	Pr	6Lan	19	f	59	140.908	1.82	2
+Neodymium	Nd	6Lan	19	f	60	144.24	1.81	2
+Promethium	Pm	6Lan	19	f	61	145	1.8	2
+Samarium	Sm	6Lan	19	f	62	150.36	1.8	2
+Europium	Eu	6Lan	19	f	63	151.964	1.99	2
+Gadolinium	Gd	6Lan	19	f	64	157.25	1.79	2
+Terbium	Tb	6Lan	19	f	65	158.925	1.76	2
+Dysprosium	Dy	6Lan	19	f	66	162.5	1.75	2
+Holmium	Ho	6Lan	19	f	67	164.93	1.74	2
+Erbium	Er	6Lan	19	f	68	167.26	1.73	2
+Thulium	Tm	6Lan	19	f	69	168.934	1.72	2
+Ytterbium	Yb	6Lan	19	f	70	173.04	1.94	2
+Lutetium	Lu	6	3	d	71	174.967	1.72	2
+Hafnium	Hf	6	4	d	72	178.49	1.57	2
+Tantalum	Ta	6	5	d	73	180.948	1.43	2
+Tungsten	W	6	6	d	74	183.84	1.37	2
+Rhenium	Re	6	7	d	75	186.207	1.35	2
+Osmium	Os	6	8	d	76	190.23	1.37	2
+Iridium	Ir	6	9	d	77	192.217	1.32	2
+Platinum	Pt	6	10	d	78	195.078	1.5	1.72
+Gold	Au	6	11	d	79	196.967	1.5	1.66
+Mercury	Hg	6	12	d	80	200.59	1.7	1.55
+Thallium	Tl	6	13	p	81	204.383	1.55	1.96
+Lead	Pb	6	14	p	82	207.2	1.54	2.02
+Bismuth	Bi	6	15	p	83	208.98	1.54	2
+Polonium	Po	6	16	p	84	210	1.68	2
+Astatine	At	6	17	p	85	210	1.21	2
+Radon	Rn	6	18	p	86	222	1.5	2
+Francium	Fr	7	1	s	87	223	1.5	2
+Radium	Ra	7	2	s	88	226	1.9	2
+Actinium	Ac	7Act	20	f	89	227	1.88	2
+Thorium	Th	7Act	20	f	90	232.038	1.79	2
+Protactinium	Pa	7Act	20	f	91	231.036	1.61	2
+Uranium	U	7Act	20	f	92	238.029	1.58	1.86
+Neptunium	Np	7Act	20	f	93	237	1.55	2
+Plutonium	Pu	7Act	20	f	94	244	1.53	2
+Americium	Am	7Act	20	f	95	243	1.51	2
+Curium	Cm	7Act	20	f	96	247	0.99	2
+Berkelium	Bk	7Act	20	f	97	247	1.54	2
+Californium	Cf	7Act	20	f	98	251	1.83	2
+Einsteinium	Es	7Act	20	f	99	252	1.5	2
+Fermium	Fm	7Act	20	f	100	257	1.5	2
+Mendelevium	Md	7Act	20	f	101	258	1.5	2
+Nobelium	No	7Act	20	f	102	259	1.5	2
+Lawrencium	Lr	7	3	d	103	262	1.5	2
+Rutherfordium	Rf	7	4	d	104	261	1.5	2
+Dubnium	Db	7	5	d	105	262	1.5	2
+Seaborgium	Sg	7	6	d	106	266	1.5	2
+Bohrium	Bh	7	7	d	107	264	1.5	2
+Hassium	Hs	7	8	d	108	269	1.5	2
+Meitnerium	Mt	7	9	d	109	268	1.5	2
+Darmstadtium	Ds	7	10	d	110	271	1.5	2
Index: src/Element/elements_db.cpp
===================================================================
--- src/Element/elements_db.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/elements_db.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,549 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * elements_db.cpp
+ *
+ *  Created on: 17.05.2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+const char *elementsDB =\
+"#	Covalent	radius	of	each	element	in	Angstroem	from	CSD	(binding	is:	[Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t]	with	t	=	0.4A\n\
+#Element	Name	Symbol	Period	Group	Block	Atomic	Number	AtomicWeight	Covalent	Radius	vdW	Radius\n\
+Hydrogen	H	1	1	s	1	1.008	0.23	1.09\n\
+Helium	He	1	18	p	2	4.003	1.50	1.40\n\
+Lithium	Li	2	1	s	3	6.941	0.68	1.82\n\
+Beryllium	Be	2	2	s	4	9.012	0.35	2.00\n\
+Boron	B	2	13	p	5	10.811	0.83	2.00\n\
+Carbon	C	2	14	p	6	12.011	0.68	1.70\n\
+Nitrogen	N	2	15	p	7	14.007	0.68	1.55\n\
+Oxygen	O	2	16	p	8	15.999	0.68	1.52\n\
+Fluorine	F	2	17	p	9	18.998	0.64	1.47\n\
+Neon	Ne	2	18	p	10	20.180	1.50	1.54\n\
+Sodium	Na	3	1	s	11	22.991	0.97	2.27\n\
+Magnesium	Mg	3	2	s	12	24.305	1.10	1.73\n\
+Aluminium	Al	3	13	p	13	26.982	1.35	2.00\n\
+Silicon	Si	3	14	p	14	28.086	1.20	2.10\n\
+Phosphorus	P	3	15	p	15	30.974	1.05	1.80\n\
+Sulphur	S	3	16	p	16	32.066	1.02	1.80\n\
+Chlorine	Cl	3	17	p	17	35.453	0.99	1.75\n\
+Argon	Ar	3	18	p	18	39.948	1.51	1.88\n\
+Potassium	K	4	1	s	19	39.098	1.33	2.75\n\
+Calcium	Ca	4	2	s	20	40.078	0.99	2.00\n\
+Scandium	Sc	4	3	d	21	44.956	1.44	2.00\n\
+Titanium	Ti	4	4	d	22	47.867	1.47	2.00\n\
+Vanadium	V	4	5	d	23	50.942	1.33	2.00\n\
+Chromium	Cr	4	6	d	24	51.996	1.35	2.00\n\
+Manganese	Mn	4	7	d	25	54.938	1.35	2.00\n\
+Iron	Fe	4	8	d	26	55.845	1.34	2.00\n\
+Cobalt	Co	4	9	d	27	58.933	1.33	2.00\n\
+Nickel	Ni	4	10	d	28	58.693	1.50	1.63\n\
+Copper	Cu	4	11	d	29	63.546	1.52	1.40\n\
+Zinc	Zn	4	12	d	30	65.390	1.45	1.39\n\
+Gallium	Ga	4	13	p	31	69.723	1.22	1.87\n\
+Germanium	Ge	4	14	p	32	72.610	1.17	2.00\n\
+Arsenic	As	4	15	p	33	74.922	1.21	1.85\n\
+Selenium	Se	4	16	p	34	78.960	1.22	1.90\n\
+Bromine	Br	4	17	p	35	79.904	1.21	1.85\n\
+Krypton	Kr	4	18	p	36	83.800	1.50	2.02\n\
+Rubidium	Rb	5	1	s	37	85.468	1.47	2.00\n\
+Strontium	Sr	5	2	s	38	87.620	1.12	2.00\n\
+Yttrium	Y	5	3	d	39	88.906	1.78	2.00\n\
+Zirconium	Zr	5	4	d	40	91.224	1.56	2.00\n\
+Niobium	Nb	5	5	d	41	92.906	1.48	2.00\n\
+Molybdenum	Mo	5	6	d	42	95.940	1.47	2.00\n\
+Technetium	Tc	5	7	d	43	98	1.35	2.00\n\
+Ruthenium	Ru	5	8	d	44	101.070	1.40	2.00\n\
+Rhodium	Rh	5	9	d	45	102.906	1.45	2.00\n\
+Palladium	Pd	5	10	d	46	106.420	1.50	1.63\n\
+Silver	Ag	5	11	d	47	107.868	1.59	1.72\n\
+Cadmium	Cd	5	12	d	48	112.411	1.69	1.58\n\
+Indium	In	5	13	p	49	114.818	1.63	1.93\n\
+Tin	Sn	5	14	p	50	118.71	1.46	2.17\n\
+Antimony	Sb	5	15	p	51	121.760	1.46	2.00\n\
+Tellurium	Te	5	16	p	52	127.600	1.47	2.06\n\
+Iodine	I	5	17	p	53	126.904	1.40	1.98\n\
+Xenon	Xe	5	18	p	54	131.290	1.50	2.16\n\
+Caesium	Cs	6	1	s	55	132.905	1.67	2.00\n\
+Barium	Ba	6	2	s	56	137.327	1.34	2.00\n\
+Lutetium	Lu	6	3	d	71	174.967	1.72	2.00\n\
+Hafnium	Hf	6	4	d	72	178.490	1.57	2.00\n\
+Tantalum	Ta	6	5	d	73	180.948	1.43	2.00\n\
+Tungsten	W	6	6	d	74	183.840	1.37	2.00\n\
+Rhenium	Re	6	7	d	75	186.207	1.35	2.00\n\
+Osmium	Os	6	8	d	76	190.230	1.37	2.00\n\
+Iridium	Ir	6	9	d	77	192.217	1.32	2.00\n\
+Platinum	Pt	6	10	d	78	195.078	1.50	1.72\n\
+Gold	Au	6	11	d	79	196.967	1.50	1.66\n\
+Mercury	Hg	6	12	d	80	200.590	1.70	1.55\n\
+Thallium	Tl	6	13	p	81	204.383	1.55	1.96\n\
+Lead	Pb	6	14	p	82	207.200	1.54	2.02\n\
+Bismuth	Bi	6	15	p	83	208.980	1.54	2.00\n\
+Polonium	Po	6	16	p	84	210	1.68	2.00\n\
+Astatine	At	6	17	p	85	210	1.21	2.00\n\
+Radon	Rn	6	18	p	86	222	1.50	2.00\n\
+Cerium	Ce	6Lan	19	f	58	140.116	1.83	2.00\n\
+Dysprosium	Dy	6Lan	19	f	66	162.500	1.75	2.00\n\
+Erbium	Er	6Lan	19	f	68	167.260	1.73	2.00\n\
+Europium	Eu	6Lan	19	f	63	151.964	1.99	2.00\n\
+Gadolinium	Gd	6Lan	19	f	64	157.250	1.79	2.00\n\
+Holmium	Ho	6Lan	19	f	67	164.930	1.74	2.00\n\
+Lanthanum	La	6Lan	19	f	57	138.906	1.87	2.00\n\
+Neodymium	Nd	6Lan	19	f	60	144.240	1.81	2.00\n\
+Promethium	Pm	6Lan	19	f	61	145	1.80	2.00\n\
+Praseodymium	Pr	6Lan	19	f	59	140.908	1.82	2.00\n\
+Samarium	Sm	6Lan	19	f	62	150.360	1.80	2.00\n\
+Terbium	Tb	6Lan	19	f	65	158.925	1.76	2.00\n\
+Thulium	Tm	6Lan	19	f	69	168.934	1.72	2.00\n\
+Ytterbium	Yb	6Lan	19	f	70	173.040	1.94	2.00\n\
+Francium	Fr	7	1	s	87	223	1.50	2.00\n\
+Radium	Ra	7	2	s	88	226	1.90	2.00\n\
+Lawrencium	Lr	7	3	d	103	262	1.50	2.00\n\
+Rutherfordium	Rf	7	4	d	104	261	1.50	2.00\n\
+Dubnium	Db	7	5	d	105	262	1.50	2.00\n\
+Seaborgium	Sg	7	6	d	106	266	1.50	2.00\n\
+Bohrium	Bh	7	7	d	107	264	1.50	2.00\n\
+Hassium	Hs	7	8	d	108	269	1.50	2.00\n\
+Meitnerium	Mt	7	9	d	109	268	1.50	2.00\n\
+Darmstadtium	Ds	7	10	d	110	271	1.50	2.00\n\
+Actinium	Ac	7Act	20	f	89	227	1.88	2.00\n\
+Americium	Am	7Act	20	f	95	243	1.51	2.00\n\
+Berkelium	Bk	7Act	20	f	97	247	1.54	2.00\n\
+Californium	Cf	7Act	20	f	98	251	1.83	2.00\n\
+Curium	Cm	7Act	20	f	96	247	0.99	2.00\n\
+Einsteinium	Es	7Act	20	f	99	252	1.50	2.00\n\
+Fermium	Fm	7Act	20	f	100	257	1.50	2.00\n\
+Mendelevium	Md	7Act	20	f	101	258	1.50	2.00\n\
+Nobelium	No	7Act	20	f	102	259	1.50	2.00\n\
+Neptunium	Np	7Act	20	f	93	237	1.55	2.00\n\
+Protactinium	Pa	7Act	20	f	91	231.036	1.61	2.00\n\
+Plutonium	Pu	7Act	20	f	94	244	1.53	2.00\n\
+Thorium	Th	7Act	20	f	90	232.038	1.79	2.00\n\
+Uranium	U	7Act	20	f	92	238.029	1.58	1.86\n\
+";
+
+const char *ElectronegativitiesDB =\
+"#atomic number\tEN [Pauling units], taken from http://en.wikipedia.org/wiki/Electronegativities_of_the_elements_%28data_page%29\n\
+1 2.2\n\
+2 -1\n\
+3 0.98\n\
+4 1.57\n\
+5 2.04\n\
+6 2.55\n\
+7 3.04\n\
+8 3.44\n\
+9  3.98\n\
+10  -1\n\
+11  0.93\n\
+12  1.31\n\
+13  1.61\n\
+14  1.90\n\
+15  2.19\n\
+16  2.58\n\
+17  3.16\n\
+18  -1\n\
+19  0.82\n\
+20  1.00\n\
+21  1.36\n\
+22  1.54\n\
+23  1.63\n\
+24  1.66\n\
+25  1.55\n\
+26  1.83\n\
+27  1.88\n\
+28  1.91\n\
+29  1.90\n\
+30  1.65\n\
+31  1.81\n\
+32  2.01\n\
+33  2.18\n\
+34  2.55\n\
+35  2.96\n\
+36  3.00\n\
+37  0.82\n\
+38  0.95\n\
+39  1.22\n\
+40  1.33\n\
+41  1.6\n\
+42  2.16\n\
+43  1.9\n\
+44  2.2\n\
+45  2.28\n\
+46  2.20\n\
+47  1.93\n\
+48  1.69\n\
+49  1.78\n\
+50  1.96\n\
+51  2.05\n\
+52  2.1\n\
+53  2.66\n\
+54  2.6\n\
+55  0.79\n\
+56  0.89\n\
+57  1.10\n\
+58  1.12\n\
+59  1.13\n\
+60  1.14\n\
+61  -1\n\
+62  1.17\n\
+63  -1\n\
+64  1.20\n\
+65  -1\n\
+66  1.22\n\
+67  1.23\n\
+68  1.24\n\
+69  1.25\n\
+70  -1\n\
+71  1.27\n\
+72  1.3\n\
+73  1.5\n\
+74  2.36\n\
+75  1.9\n\
+76  2.2\n\
+77  2.20\n\
+78  2.28\n\
+79  2.54\n\
+80  2.00\n\
+81  1.62\n\
+82  2.33\n\
+83  2.02\n\
+84  2.0\n\
+85  2.2\n\
+86  -1\n\
+87  0.7\n\
+88  0.9\n\
+89  1.1\n\
+90  1.3\n\
+91  1.5\n\
+92  1.38\n\
+93  1.36\n\
+94  1.28\n\
+95  1.3\n\
+96  1.3\n\
+97  1.3\n\
+98  1.3\n\
+99  1.3\n\
+100 1.3\n\
+101 1.3\n\
+102 1.3\n\
+";
+
+const char *HbonddistanceDB =\
+"#atomic number bond distances for single, double and triple bond (-1 no bond)\n\
+1	0.74	-1	-1\n\
+2	0.77429209	-1	-1\n\
+5	1.23	1.19	1.18\n\
+6	1.09	1.076	1.06\n\
+7	1.04	1.02	1.01\n\
+8	0.96	0.957	-1\n\
+14	1.48	1.48	1.48\n\
+15	1.42	-1	-1\n\
+16	1.35	-1	-1\n\
+17	1.29	-1	-1\n\
+20	1.09	1.09	-1\n\
+34	1.47	-1	-1\n\
+35	1.44	-1	-1\n\
+";
+
+const char *HbondangleDB =\
+"# atomicnumber angles for single, double and triple bond (-1 no angle)\n\
+1	180	-1	-1\n\
+5	180	131.0	109.2\n\
+6	180	120	109.47\n\
+7	180	110	106.67\n\
+8	180	104.5	-1\n\
+14	180	120	109.47\n\
+15	180	-1	-1\n\
+16	180	-1	-1\n\
+17	180 -1 -1\n\
+20	180	120	109.47\n\
+34	180 -1 -1\n\
+35	180 -1 -1\n\
+";
+
+const char *orbitalsDB =\
+"# atomicnumber	numberoforbitals\n\
+1	1\n\
+2	0\n\
+3	1\n\
+4	2\n\
+5	3\n\
+6	4\n\
+7	3\n\
+8	2\n\
+9	1\n\
+10	0\n\
+11	1\n\
+12	2\n\
+13	3\n\
+14	4\n\
+15	3\n\
+16	2\n\
+17	1\n\
+18	0\n\
+19	1\n\
+20	4\n\
+21	3\n\
+22	4\n\
+23	5\n\
+24	6\n\
+25	4\n\
+26	3\n\
+27	3\n\
+28	2\n\
+29	2\n\
+30	2\n\
+31	3\n\
+32	4\n\
+33	3\n\
+34	2\n\
+35	1\n\
+36	0\n\
+37	1\n\
+38	2\n\
+39	3\n\
+40	4\n\
+41	5\n\
+42	6\n\
+43	6\n\
+44	8\n\
+45	4\n\
+46	4\n\
+47	1\n\
+48	2\n\
+49	3\n\
+50	4\n\
+51	3\n\
+52	2\n\
+53	1\n\
+54	0\n\
+55	1\n\
+56	2\n\
+57	3\n\
+58	4\n\
+59	3\n\
+60	4\n\
+61	3\n\
+62	3\n\
+63	3\n\
+64	3\n\
+65	4\n\
+66	3\n\
+67	3\n\
+68	3\n\
+69	3	\n\
+70	3\n\
+71	3\n\
+72	4\n\
+73	5\n\
+74	6\n\
+75	7\n\
+76	8\n\
+77	6\n\
+78	6\n\
+79	3\n\
+80	2\n\
+81	3\n\
+82	4\n\
+83	3\n\
+84	4\n\
+86	0\n\
+88	2\n\
+89	3\n\
+90	4\n\
+91	5\n\
+92	6\n\
+";
+
+const char *valenceDB =\
+"#atomicnumber numberofvalenceorbitals\n\
+1	0.10000000000000E+01\n\
+2	0.20000000000000E+01\n\
+3	0.10000000000000E+01\n\
+4	0.20000000000000E+01\n\
+5	0.30000000000000E+01\n\
+6	0.40000000000000E+01\n\
+7	0.50000000000000E+01\n\
+8	0.60000000000000E+01\n\
+9	0.70000000000000E+01\n\
+10	0.80000000000000E+01\n\
+11	0.10000000000000E+01\n\
+12	0.40000000000000E+01\n\
+13	.3000000000000000E+01\n\
+14	0.40000000000000E+01\n\
+15	0.50000000000000E+01\n\
+16	0.60000000000000E+01\n\
+17	0.70000000000000E+01\n\
+18	0.80000000000000E+01\n\
+19	0.30000000000000E+01\n\
+20	0.40000000000000E+01\n\
+21	0.30000000000000E+01\n\
+22	0.40000000000000E+01\n\
+23	0.50000000000000E+01\n\
+24	0.60000000000000E+01\n\
+25	0.70000000000000E+01\n\
+26	0.80000000000000E+01\n\
+27	0.90000000000000E+01\n\
+28	0.10000000000000E+02\n\
+29	0.11000000000000E+02\n\
+30	0.12000000000000E+02\n\
+31	3.00000000000000000\n\
+32	0.40000000000000E+01\n\
+33	5.00000000000000000\n\
+34	0.60000000000000E+01\n\
+35	0.70000000000000E+01\n\
+36	0.80000000000000E+01\n\
+37	0.10000000000000E+01\n\
+38	0.20000000000000E+01\n\
+39	0.30000000000000E+01\n\
+40	0.40000000000000E+01\n\
+41	0.50000000000000E+01\n\
+42	0.60000000000000E+01\n\
+43	0.70000000000000E+01\n\
+44	0.80000000000000E+01\n\
+45	0.90000000000000E+01\n\
+46	0.10000000000000E+02\n\
+47	0.11000000000000E+02\n\
+48	0.12000000000000E+02\n\
+49	0.30000000000000E+01\n\
+50	0.40000000000000E+01\n\
+51	0.50000000000000E+01\n\
+52	0.60000000000000E+01\n\
+53	0.70000000000000E+01\n\
+54	0.80000000000000E+01\n\
+55	0.10000000000000E+01\n\
+56	0.20000000000000E+01\n\
+72	0.40000000000000E+01\n\
+73	0.50000000000000E+01\n\
+74	0.60000000000000E+01\n\
+75	0.70000000000000E+01\n\
+76	0.80000000000000E+01\n\
+77	0.90000000000000E+01\n\
+78	0.10000000000000E+02\n\
+79	0.11000000000000E+02\n\
+80	0.12000000000000E+02\n\
+";
+
+const char *ColorDB =\
+"# AtomicNumber, symbol, [red, green, blue] component, hex value\n\
+1\tH\t255\t255\t255\n\
+2\tHe\t217\t255\t255\n\
+3\tLi\t204\t128\t255\n\
+4\tBe\t194\t255\t0\n\
+5\tB\t255\t181\t181\n\
+6\tC\t144\t144\t144\n\
+7\tN\t48\t80\t248\n\
+8\tO\t255\t13\t13\n\
+9\tF\t144\t224\t80\n\
+10\tNe\t179\t227\t245\n\
+11\tNa\t171\t92\t242\n\
+12\tMg\t138\t255\t0\n\
+13\tAl\t191\t166\t166\n\
+14\tSi\t240\t200\t160\n\
+15\tP\t255\t128\t0\n\
+16\tS\t255\t255\t48\n\
+17\tCl\t31\t240\t31\n\
+18\tAr\t128\t209\t227\n\
+19\tK\t143\t64\t212\n\
+20\tCa\t61\t255\t0\n\
+21\tSc\t230\t230\t230\n\
+22\tTi\t191\t194\t199\n\
+23\tV\t166\t166\t171\n\
+24\tCr\t138\t153\t199\n\
+25\tMn\t156\t122\t199\n\
+26\tFe\t224\t102\t51\n\
+27\tCo\t240\t144\t160\n\
+28\tNi\t80\t208\t80\n\
+29\tCu\t200\t128\t51\n\
+30\tZn\t125\t128\t176\n\
+31\tGa\t194\t143\t143\n\
+32\tGe\t102\t143\t143\n\
+33\tAs\t189\t128\t227\n\
+34\tSe\t255\t161\t0\n\
+35\tBr\t166\t41\t41\n\
+36\tKr\t92\t184\t209\n\
+37\tRb\t112\t46\t176\n\
+38\tSr\t0\t255\t0\n\
+39\tY\t148\t255\t255\n\
+40\tZr\t148\t224\t224\n\
+41\tNb\t115\t194\t201\n\
+42\tMo\t84\t181\t181\n\
+43\tTc\t59\t158\t158\n\
+44\tRu\t36\t143\t143\n\
+45\tRh\t10\t125\t140\n\
+46\tPd\t0\t105\t133\n\
+47\tAg\t192\t192\t192\n\
+48\tCd\t255\t217\t143\n\
+49\tIn\t166\t117\t115\n\
+50\tSn\t102\t128\t128\n\
+51\tSb\t158\t99\t181\n\
+52\tTe\t212\t122\t0\n\
+53\tI\t148\t0\t148\n\
+54\tXe\t66\t158\t176\n\
+55\tCs\t87\t23\t143\n\
+56\tBa\t0\t201\t0\n\
+57\tLa\t112\t212\t255\n\
+58\tCe\t255\t255\t199\n\
+59\tPr\t217\t255\t199\n\
+60\tNd\t199\t255\t199\n\
+61\tPm\t163\t255\t199\n\
+62\tSm\t143\t255\t199\n\
+63\tEu\t97\t255\t199\n\
+64\tGd\t69\t255\t199\n\
+65\tTb\t48\t255\t199\n\
+66\tDy\t31\t255\t199\n\
+67\tHo\t0\t255\t156\n\
+68\tEr\t0\t230\t117\n\
+69\tTm\t0\t212\t82\n\
+70\tYb\t0\t191\t56\n\
+71\tLu\t0\t171\t36\n\
+72\tHf\t77\t194\t255\n\
+73\tTa\t77\t166\t255\n\
+74\tW\t33\t148\t214\n\
+75\tRe\t38\t125\t171\n\
+76\tOs\t38\t102\t150\n\
+77\tIr\t23\t84\t135\n\
+78\tPt\t208\t208\t224\n\
+79\tAu\t255\t209\t35\n\
+80\tHg\t184\t184\t208\n\
+81\tTl\t166\t84\t77\n\
+82\tPb\t87\t89\t97\n\
+83\tBi\t158\t79\t181\n\
+84\tPo\t171\t92\t0\n\
+85\tAt\t117\t79\t69\n\
+86\tRn\t66\t130\t150\n\
+87\tFr\t66\t0\t102\n\
+88\tRa\t0\t125\t0\n\
+89\tAc\t112\t171\t250\n\
+90\tTh\t0\t186\t255\n\
+91\tPa\t0\t161\t255\n\
+92\tU\t0\t143\t255\n\
+93\tNp\t0\t128\t255\n\
+94\tPu\t0\t107\t255\n\
+95\tAm\t84\t92\t242\n\
+96\tCm\t120\t92\t227\n\
+97\tBk\t138\t79\t227\n\
+98\tCf\t161\t54\t212\n\
+99\tEs\t179\t31\t212\n\
+100\tFm\t179\t31\t186\n\
+101\tMd\t179\t13\t166\n\
+102\tNo\t189\t13\t135\n\
+103\tLr\t199\t0\t102\n\
+104\tRf\t204\t0\t89\n\
+105\tDb\t209\t0\t79\n\
+106\tSg\t217\t0\t69\n\
+107\tBh\t224\t0\t56\n\
+108\tHs\t230\t0\t46\n\
+";
Index: src/Element/elements_db.hpp
===================================================================
--- src/Element/elements_db.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/elements_db.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,25 @@
+/*
+ * elements_db.hpp
+ *
+ *  Created on: 17.05.2010
+ *      Author: heber
+ */
+
+#ifndef ELEMENTS_DB_HPP_
+#define ELEMENTS_DB_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+extern const char *ColorDB;
+extern const char *elementsDB;
+extern const char *ElectronegativitiesDB;
+extern const char *HbonddistanceDB;
+extern const char *HbondangleDB;
+extern const char *orbitalsDB;
+extern const char *valenceDB;
+
+#endif /* ELEMENTS_DB_HPP_ */
Index: src/Element/orbitals.db
===================================================================
--- src/Element/orbitals.db	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/orbitals.db	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,91 @@
+# atomicnumber numberoforbitals
+1	1
+2	0
+3	1
+4	2
+5	3
+6	4
+7	3
+8	2
+9	1
+10	0
+11	1
+12	2
+13	3
+14	4
+15	3
+16	2
+17	1
+18	0
+19	1
+20	4
+21	3
+22	4
+23	5
+24	6
+25	4
+26	3
+27	3
+28	2
+29	2
+30	2
+31	3
+32	4
+33	3
+34	2
+35	1
+36	0
+37	1
+38	2
+39	3
+40	4
+41	5
+42	6
+43	6
+44	8
+45	4
+46	4
+47	1
+48	2
+49	3
+50	4
+51	3
+52	2
+53	1
+54	0
+55	1
+56	2
+57	3
+58	4
+59	3
+60	4
+61	3
+62	3
+63	3
+64	3
+65	4
+66	3
+67	3
+68	3
+69	3	
+70	3
+71	3
+72	4
+73	5
+74	6
+75	7
+76	8
+77	6
+78	6
+79	3
+80	2
+81	3
+82	4
+83	3
+84	4
+86	0
+88	2
+89	3
+90	4
+91	5
+92	6
Index: src/Element/periodentafel.cpp
===================================================================
--- src/Element/periodentafel.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/periodentafel.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,648 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/** \file periodentafel.cpp
+ *
+ * Function implementations for the class periodentafel.
+ *
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <iomanip>
+#include <iostream>
+#include <fstream>
+#include <cstring>
+
+#include "CodePatterns/Assert.hpp"
+#include "element.hpp"
+#include "elements_db.hpp"
+#include "CodePatterns/Log.hpp"
+#include "periodentafel.hpp"
+#include "CodePatterns/Verbose.hpp"
+
+using namespace std;
+
+/************************************* Functions for class periodentafel ***************************/
+
+/** constructor for class periodentafel
+ * Initialises start and end of list and resets periodentafel::checkliste to false.
+ */
+periodentafel::periodentafel(const bool DoLoad)
+{
+  if (DoLoad) {
+    ScanPeriodentafel();
+  }
+};
+
+/** destructor for class periodentafel
+ * Removes every element and afterwards deletes start and end of list.
+ * TODO: Handle when elements have changed and store databases then
+ */
+periodentafel::~periodentafel()
+{
+  CleanupPeriodtable();
+};
+
+/** Adds element to period table list
+ * \param *pointer element to be added
+ * \return iterator to added element
+ */
+periodentafel::iterator periodentafel::AddElement(element * pointer)
+{
+  atomicNumber_t Z = pointer->getNumber();
+  ASSERT(!elements.count(Z), "Element is already present.");
+  if (pointer->getNumber() < 1 && pointer->getNumber() >= MAX_ELEMENTS)
+    DoeLog(0) && (eLog() << Verbose(0) << "Invalid Z number!\n");
+  pair<iterator,bool> res = elements.insert(pair<atomicNumber_t,element*>(Z,pointer));
+  return res.first;
+};
+
+/** Removes element from list.
+ * \param *pointer element to be removed
+ */
+size_t periodentafel::RemoveElement(const element * pointer)
+{
+  return RemoveElement(pointer->getNumber());
+};
+
+/** Removes element from list.
+ * \param Z element to be removed
+ */
+size_t periodentafel::RemoveElement(atomicNumber_t Z)
+{
+  return elements.erase(Z);
+};
+
+/** Removes every element from the period table.
+ */
+void periodentafel::CleanupPeriodtable()
+{
+  for(iterator iter=elements.begin();iter!=elements.end();++iter){
+    delete(*iter).second;
+  }
+  elements.clear();
+};
+
+/** Finds an element by its atomic number.
+ * If element is not yet in list, returns NULL.
+ * \param Z atomic number
+ * \return pointer to element or NULL if not found
+ */
+const element * periodentafel::FindElement(atomicNumber_t Z) const
+{
+  const_iterator res = elements.find(Z);
+  return res!=elements.end()?((*res).second):0;
+};
+
+/** Finds an element by its atomic number.
+ * If element is not yet in list, datas are asked and stored in database.
+ * \param shorthand chemical symbol of the element, e.g. H for hydrogene
+ * \return pointer to element
+ */
+const element * periodentafel::FindElement(const string &shorthand) const
+{
+  element *res = 0;
+  for(const_iterator iter=elements.begin();iter!=elements.end();++iter) {
+    if((*iter).second->getSymbol() == shorthand){
+      res = (*iter).second;
+      break;
+    }
+  }
+  return res;
+};
+
+/** Asks for element number and returns pointer to element
+ * \return desired element or NULL
+ */
+const element * periodentafel::AskElement() const
+{
+  const element * walker = NULL;
+  int Z;
+  do {
+    DoLog(0) && (Log() << Verbose(0) << "Atomic number Z: ");
+    cin >> Z;
+    walker = this->FindElement(Z);  // give type
+  } while (walker == NULL);
+  return walker;
+};
+
+/** Asks for element and if not found, presents mask to enter info.
+ * \return pointer to either present or newly created element
+ */
+const element * periodentafel::EnterElement()
+{
+  atomicNumber_t Z = 0;
+  DoLog(0) && (Log() << Verbose(0) << "Atomic number: " << Z << endl);
+  cin >> Z;
+  const element *res = FindElement(Z);
+  if (!res) {
+    // TODO: make this using the constructor
+    DoLog(0) && (Log() << Verbose(0) << "Element not found in database, please enter." << endl);
+    element *tmp = new element;
+    tmp->Z = Z;
+    DoLog(0) && (Log() << Verbose(0) << "Mass: " << endl);
+    cin >> tmp->mass;
+    DoLog(0) && (Log() << Verbose(0) << "Name [max 64 chars]: " << endl);
+    cin >> tmp->name;
+    DoLog(0) && (Log() << Verbose(0) << "Short form [max 3 chars]: " << endl);
+    cin >> tmp->symbol;
+    AddElement(tmp);
+    return tmp;
+  }
+  return res;
+};
+
+
+/******************** Access to iterators ****************************/
+periodentafel::const_iterator periodentafel::begin() const{
+  return elements.begin();
+}
+
+periodentafel::const_iterator periodentafel::end() const{
+  return elements.end();
+}
+
+periodentafel::reverse_iterator periodentafel::rbegin() const{
+  return reverse_iterator(elements.end());
+}
+
+periodentafel::reverse_iterator periodentafel::rend() const{
+  return reverse_iterator(elements.begin());
+}
+
+/** Prints period table to given stream.
+ * \param output stream
+ */
+bool periodentafel::Output(ostream * const output) const
+{
+  bool result = true;
+  if (output != NULL) {
+    for(const_iterator iter=elements.begin(); iter !=elements.end();++iter){
+      result = result && (*iter).second->Output(output);
+    }
+    return result;
+  } else
+    return false;
+};
+
+/** Scan periodentafel contents from internal databases.
+ *
+ */
+void periodentafel::ScanPeriodentafel()
+{
+  {
+    stringstream input(elementsDB,ios_base::in);
+#ifndef NDEBUG
+    bool status =
+#endif
+        LoadElementsDatabase(input);
+    ASSERT(status,  "General element initialization failed");
+  }
+  {
+    stringstream input(ElectronegativitiesDB,ios_base::in);
+#ifndef NDEBUG
+    bool status =
+#endif
+        LoadElectronegativityDatabase(input);
+    ASSERT(status, "Electronegativities entry of element initialization failed");
+  }
+  {
+    stringstream input(valenceDB,ios_base::in);
+#ifndef NDEBUG
+    bool status =
+#endif
+        LoadValenceDatabase(input);
+    ASSERT(status, "Valence entry of element initialization failed");
+  }
+  {
+    stringstream input(orbitalsDB,ios_base::in);
+#ifndef NDEBUG
+    bool status =
+#endif
+        LoadOrbitalsDatabase(input);
+    ASSERT(status, "Orbitals entry of element initialization failed");
+  }
+  {
+    stringstream input(HbondangleDB,ios_base::in);
+#ifndef NDEBUG
+    bool status =
+#endif
+        LoadHBondAngleDatabase(input);
+    ASSERT(status, "HBond angle entry of element initialization failed");
+  }
+  {
+    stringstream input(HbonddistanceDB,ios_base::in);
+#ifndef NDEBUG
+    bool status =
+#endif
+        LoadHBondLengthsDatabase(input);
+    ASSERT(status, "HBond distance entry of element initialization failed");
+  }
+  {
+    stringstream input(ColorDB,ios_base::in);
+#ifndef NDEBUG
+    bool status =
+#endif
+        LoadColorDatabase(input);
+    ASSERT(status, "color entry of element initialization failed");
+  }
+}
+
+/** Loads element list from file.
+ * \param *path to to standard file names
+ */
+bool periodentafel::LoadPeriodentafel(const char *path)
+{
+  ifstream input;
+  bool status = true;
+  bool otherstatus = true;
+  char filename[255];
+
+  // fill elements DB
+  strncpy(filename, path, MAXSTRINGSIZE);
+  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
+  strncat(filename, STANDARDELEMENTSDB, MAXSTRINGSIZE-strlen(filename));
+  input.open(filename);
+  if (!input.fail())
+    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as elements database." << endl);
+  status = status && LoadElementsDatabase(input);
+  input.close();
+  input.clear();
+
+  // fill valence DB per element
+  strncpy(filename, path, MAXSTRINGSIZE);
+  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
+  strncat(filename, STANDARDELECTRONEGATIVITYDB, MAXSTRINGSIZE-strlen(filename));
+  input.open(filename);
+  if (!input.fail())
+    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as electronegativity database." << endl);
+  otherstatus = otherstatus && LoadElectronegativityDatabase(input);
+  input.close();
+  input.clear();
+
+  // fill valence DB per element
+  strncpy(filename, path, MAXSTRINGSIZE);
+  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
+  strncat(filename, STANDARDVALENCEDB, MAXSTRINGSIZE-strlen(filename));
+  input.open(filename);
+  if (!input.fail())
+    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as valence database." << endl);
+  otherstatus = otherstatus && LoadValenceDatabase(input);
+  input.close();
+  input.clear();
+
+  // fill orbitals DB per element
+  strncpy(filename, path, MAXSTRINGSIZE);
+  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
+  strncat(filename, STANDARDORBITALDB, MAXSTRINGSIZE-strlen(filename));
+  input.open(filename);
+  if (!input.fail())
+    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as orbitals database." << endl);
+  otherstatus = otherstatus && LoadOrbitalsDatabase(input);
+  input.close();
+  input.clear();
+
+  // fill H-BondAngle DB per element
+  strncpy(filename, path, MAXSTRINGSIZE);
+  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
+  strncat(filename, STANDARDHBONDANGLEDB, MAXSTRINGSIZE-strlen(filename));
+  input.open(filename);
+  if (!input.fail())
+    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as H bond angle database." << endl);
+  otherstatus = otherstatus && LoadHBondAngleDatabase(input);
+  input.close();
+  input.clear();
+
+  // fill H-BondDistance DB per element
+  strncpy(filename, path, MAXSTRINGSIZE);
+  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
+  strncat(filename, STANDARDHBONDDISTANCEDB, MAXSTRINGSIZE-strlen(filename));
+  input.open(filename);
+  if (!input.fail())
+    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as H bond length database." << endl);
+  otherstatus = otherstatus && LoadHBondLengthsDatabase(input);
+  input.close();
+  input.clear();
+
+  // fill color DB per element
+  strncpy(filename, path, MAXSTRINGSIZE);
+  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
+  strncat(filename, STANDARDCOLORDB, MAXSTRINGSIZE-strlen(filename));
+  input.open(filename);
+  if (!input.fail())
+    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as color database." << endl);
+  otherstatus = otherstatus && LoadColorDatabase(input);
+  input.close();
+  input.clear();
+
+  if (!otherstatus){
+    DoeLog(2) && (eLog()<< Verbose(2) << "Something went wrong while parsing the other databases!" << endl);
+  }
+
+  return status;
+};
+
+/** load the element info.
+ * \param *input stream to parse from
+ * \return true - parsing successful, false - something went wrong
+ */
+bool periodentafel::LoadElementsDatabase(istream &input)
+{
+  bool status = true;
+  string header1tmp,header2tmp;
+  // first parse into a map, so we can revert to old status in case something goes wront
+  map<atomicNumber_t,element*> parsedElements;
+  if (!input.fail()) {
+    getline(input,header1tmp);
+    getline(input,header2tmp); // skip first two header lines
+    //cout << "First header: " << header1tmp << endl;
+    //cout << "Second header: " << header2tmp << endl;
+//    DoLog(0) && (Log() << Verbose(0) <<  "Parsed elements:");
+    while (!input.eof()) {
+      element *neues = new element;
+      input >> neues->name;
+      //input >> ws;
+      input >> neues->symbol;
+      //input >> ws;
+      input >> neues->period;
+      //input >> ws;
+      input >> neues->group;
+      //input >> ws;
+      input >> neues->block;
+      //input >> ws;
+      input >> neues->Z;
+      //input >> ws;
+      input >> neues->mass;
+      //input >> ws;
+      input >> neues->CovalentRadius;
+      //input >> ws;
+      input >> neues->VanDerWaalsRadius;
+      //input >> ws;
+      input >> ws;
+      //neues->Output((ofstream *)&cout);
+      if ((neues->getNumber() > 0) && (neues->getNumber() < MAX_ELEMENTS)) {
+        parsedElements[neues->Z] = neues;
+//        DoLog(0) && (Log() << Verbose(0) << " " << *neues);
+      } else {
+        DoeLog(2) && (eLog() << Verbose(2) << "Detected empty line or invalid element in elements db, discarding." << endl);
+        DoLog(0) && (Log() << Verbose(0) << " <?>");
+        delete(neues);
+      }
+      // when the input is in failed state, we most likely just read garbage
+      if(input.fail()) {
+        DoeLog(2) && (eLog() << Verbose(2) << "Error parsing elements db." << endl);
+        status = false;
+        break;
+      }
+    }
+//    DoLog(0) && (Log() << Verbose(0) << endl);
+  } else {
+    DoeLog(1) && (eLog() << Verbose(1) << "Could not open the database." << endl);
+    status = false;
+  }
+
+  if (!parsedElements.size())
+    status = false;
+
+  if(status){
+    for(map<atomicNumber_t,element*>::iterator iter=parsedElements.begin();
+                                               iter!=parsedElements.end();
+                                               ++iter){
+      if (elements.count(iter->first)) {
+        // if element already present, replace the old one
+        // pointer to old element might still be in use, so we have to replace into the old element
+        *(elements[iter->first])=*iter->second;
+        delete(iter->second);
+      }
+      else {
+        // no such element in periodentafel... we can just insert
+        elements[iter->first] = iter->second;
+      }
+    }
+    // all went well.. we now copy the header
+    strncpy(header1,header1tmp.c_str(),MAXSTRINGSIZE);
+    header1[MAXSTRINGSIZE-1]=0;
+    strncpy(header2,header2tmp.c_str(),MAXSTRINGSIZE);
+    header2[MAXSTRINGSIZE-1]=0;
+  }
+
+  return status;
+}
+
+/** load the electronegativity info.
+ * \param *input stream to parse from
+ * \return true - parsing successful, false - something went wrong
+ */
+bool periodentafel::LoadElectronegativityDatabase(std::istream &input)
+{
+  char dummy[MAXSTRINGSIZE];
+  if (!input.fail()) {
+    input.getline(dummy, MAXSTRINGSIZE);
+    while (!input.eof()) {
+      atomicNumber_t Z;
+      input >> Z;
+      ASSERT(elements.count(Z), "Element not present");
+      input >> ws;
+      input >> elements[Z]->Electronegativity;
+      input >> ws;
+      //DoLog(1) && (Log() << Verbose(1)
+        //  << "Element " << Z << " has " << FindElement(Z)->Electronegativity << " valence electrons." << endl);
+    }
+    return true;
+  } else
+    return false;
+}
+
+/** load the valence info.
+ * \param *input stream to parse from
+ * \return true - parsing successful, false - something went wrong
+ */
+bool periodentafel::LoadValenceDatabase(istream &input)
+{
+  char dummy[MAXSTRINGSIZE];
+  if (!input.fail()) {
+    input.getline(dummy, MAXSTRINGSIZE);
+    while (!input.eof()) {
+      atomicNumber_t Z;
+      input >> Z;
+      ASSERT(elements.count(Z), "Element not present");
+      input >> ws;
+      input >> elements[Z]->Valence;
+      input >> ws;
+      //Log() << Verbose(3) << "Element " << Z << " has " << FindElement(Z)->Valence << " valence electrons." << endl;
+    }
+    return true;
+  } else
+		return false;
+}
+
+/** load the orbitals info.
+ * \param *input stream to parse from
+ * \return true - parsing successful, false - something went wrong
+ */
+bool periodentafel::LoadOrbitalsDatabase(istream &input)
+{
+  char dummy[MAXSTRINGSIZE];
+  if (!input.fail()) {
+    input.getline(dummy, MAXSTRINGSIZE);
+    while (!input.eof()) {
+      atomicNumber_t Z;
+      input >> Z;
+      ASSERT(elements.count(Z), "Element not present");
+      input >> ws;
+      input >> elements[Z]->NoValenceOrbitals;
+      input >> ws;
+      //Log() << Verbose(3) << "Element " << Z << " has " << FindElement(Z)->NoValenceOrbitals << " number of singly occupied valence orbitals." << endl;
+    }
+    return true;
+  } else
+    return false;
+}
+
+/** load the hbond angles info.
+ * \param *input stream to parse from
+ * \return true - parsing successful, false - something went wrong
+ */
+bool periodentafel::LoadHBondAngleDatabase(istream &input)
+{
+  char dummy[MAXSTRINGSIZE];
+  if (!input.fail()) {
+    input.getline(dummy, MAXSTRINGSIZE);
+    while (!input.eof()) {
+      atomicNumber_t Z;
+      input >> Z;
+      ASSERT(elements.count(Z), "Element not present");
+      input >> ws;
+      input >> elements[Z]->HBondAngle[0];
+      input >> elements[Z]->HBondAngle[1];
+      input >> elements[Z]->HBondAngle[2];
+      input >> ws;
+      //Log() << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->HBondAngle[0] << ", " << FindElement((int)tmp)->HBondAngle[1] << ", " << FindElement((int)tmp)->HBondAngle[2] << " degrees bond angle for one, two, three connected hydrogens." << endl;
+    }
+    return true;
+  } else
+		return false;
+}
+
+/** load the hbond lengths info.
+ * \param *input stream to parse from
+ * \return true - parsing successful, false - something went wrong
+ */
+bool periodentafel::LoadHBondLengthsDatabase(istream &input)
+{
+  char dummy[MAXSTRINGSIZE];
+  if (!input.fail()) {
+    input.getline(dummy, MAXSTRINGSIZE);
+    while (!input.eof()) {
+      atomicNumber_t Z;
+      input >> Z;
+      ASSERT(elements.count(Z), "Element not present");
+      input >> ws;
+      input >> elements[Z]->HBondDistance[0];
+      input >> elements[Z]->HBondDistance[1];
+      input >> elements[Z]->HBondDistance[2];
+      input >> ws;
+      //Log() << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->HBondDistance[0] << " Angstrom typical distance to hydrogen." << endl;
+    }
+    return true;
+  } else
+		return false;
+}
+
+/** load the color info.
+ * \param *input stream to parse from
+ * \return true - parsing successful, false - something went wrong
+ */
+bool periodentafel::LoadColorDatabase(istream &input)
+{
+  char dummy[MAXSTRINGSIZE];
+  if (!input.fail()) {
+    input.getline(dummy, MAXSTRINGSIZE);
+    while (!input.eof()) {
+      atomicNumber_t Z;
+      input >> Z;
+      ASSERT(elements.count(Z), "Element not present");
+      input >> ws;
+      input >> dummy;
+      {
+        int tmpcolor;   // char here will only parse a single char (i.e. only "2" out of "255")
+        for (int i=0;i<3;++i) {
+          input >> ws;
+          input >> tmpcolor;
+          elements[Z]->color[i] = (unsigned char)tmpcolor;
+        }
+      }
+      input >> ws;
+//      {
+//        const element * tmp = FindElement(Z);
+//        LOG(0, "Element " << tmp->getName() << " has ("
+//            << (int)tmp->color[0] << "," << (int)tmp->color[1] << "," << (int)tmp->color[2]
+//            << ") colors.");
+//      }
+    }
+    return true;
+  } else
+    return false;
+}
+
+/** Stores element list to file.
+ */
+bool periodentafel::StorePeriodentafel(const char *path) const
+{
+  bool result = true;
+  ofstream f;
+  char filename[MAXSTRINGSIZE];
+
+  strncpy(filename, path, MAXSTRINGSIZE);
+  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
+  strncat(filename, STANDARDELEMENTSDB, MAXSTRINGSIZE-strlen(filename));
+  f.open(filename);
+  if (f != NULL) {
+    f << header1 << endl;
+    f << header2 << endl;
+    for(const_iterator iter=elements.begin();iter!=elements.end();++iter){
+         result = result && (*iter).second->Output(&f);
+    }
+    f.close();
+    return true;
+  } else
+    return result;
+};
+
+/** Comparison operator for periodentafel.
+ *
+ * @param other other instance to compare to
+ * @return true when both contain same elements
+ */
+bool periodentafel::operator==(const periodentafel &other) const
+{
+  // there are only pointers in the elementSet, hence we have to compare ourselves
+  if (elements.size() != other.elements.size()) return false;
+  const_iterator iter = elements.begin();
+  const_iterator otheriter = other.elements.begin();
+  for (;(iter != elements.end()) && (otheriter != other.elements.end());
+      ++iter, ++otheriter) {
+    bool status = true;
+    status = status && (iter->first == otheriter->first);
+    status = status && (*(iter->second) == *(otheriter->second));
+    if (!status) {
+      std::cout << *(iter->second) << " not equal to " << *(otheriter->second) << "." << std::endl;
+      return false;
+    }
+//    else
+//      std::cout << (iter->second)->getName() << " are equal to " << (otheriter->second)->getName() << "." << std::endl;
+  }
+  if (strncmp(header1, other.header1, MAXSTRINGSIZE) != 0) return false;
+  if (strncmp(header2, other.header2, MAXSTRINGSIZE) != 0) return false;
+  return true;
+}
Index: src/Element/periodentafel.hpp
===================================================================
--- src/Element/periodentafel.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/periodentafel.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,96 @@
+#ifndef PERIODENTAFEL_HPP_
+#define PERIODENTAFEL_HPP_
+
+/*********************************************** includes ***********************************/
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <iosfwd>
+#include <map>
+#include <string>
+
+#include "Helpers/defs.hpp"
+#include "types.hpp"
+
+#include "boost/serialization/array.hpp"
+#include "boost/serialization/map.hpp"
+
+/****************************************** forward declarations *****************************/
+
+class element;
+
+/********************************************** declarations *******************************/
+
+
+/** Periodentafel is a list of all elements sorted by their atomic number.
+ */
+class periodentafel {
+  /******* Types *********/
+  friend class periodentafelTest;
+private:
+  typedef std::map<atomicNumber_t,element*> elementSet;
+public:
+  typedef elementSet::iterator iterator;
+  typedef elementSet::const_iterator const_iterator;
+  typedef std::reverse_iterator<const_iterator> reverse_iterator;
+
+  /******* Functions *********/
+public:
+  periodentafel(const bool DoLoad = false);
+  ~periodentafel();
+
+  iterator AddElement(element * pointer);
+  size_t RemoveElement(const element * pointer);
+  size_t RemoveElement(atomicNumber_t);
+  void CleanupPeriodtable();
+  const element * FindElement(atomicNumber_t) const;
+  const element * FindElement(const std::string &shorthand) const;
+  const element * AskElement() const;
+  const element * EnterElement();
+
+  const_iterator begin() const;
+  const_iterator end() const;
+  reverse_iterator rbegin() const;
+  reverse_iterator rend() const;
+  bool Output(std::ostream * const output) const;
+  bool LoadPeriodentafel(const char * const path);
+  bool StorePeriodentafel(const char * const path) const;
+
+  bool operator==(const periodentafel &other) const;
+
+  bool operator!=(const periodentafel &other) const {
+    return !(*this == other);
+  }
+
+private:
+  friend class boost::serialization::access;
+  // serialization
+  template<class Archive>
+  void serialize(Archive & ar, const unsigned int version)
+  {
+    ar & boost::serialization::make_array<char>(header1, MAXSTRINGSIZE);
+    ar & boost::serialization::make_array<char>(header2, MAXSTRINGSIZE);
+    ar & elements;
+  }
+
+  void ScanPeriodentafel();
+  bool LoadColorDatabase(std::istream &input);
+  bool LoadElementsDatabase(std::istream &input);
+  bool LoadElectronegativityDatabase(std::istream &input);
+  bool LoadValenceDatabase(std::istream &input);
+  bool LoadOrbitalsDatabase(std::istream &input);
+  bool LoadHBondAngleDatabase(std::istream &input);
+  bool LoadHBondLengthsDatabase(std::istream &input);
+
+  /******* Variables *********/
+private:
+  char header1[MAXSTRINGSIZE]; //!< store first header line
+  char header2[MAXSTRINGSIZE]; //!< store second header line
+
+  elementSet elements;
+};
+
+#endif /*PERIODENTAFEL_HPP_*/
Index: src/Element/unittests/ElementUnitTest.cpp
===================================================================
--- src/Element/unittests/ElementUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/unittests/ElementUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,170 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * ElementUnitTest.cpp
+ *
+ *  Created on: Oct 29, 2009
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+using namespace std;
+
+#include <cppunit/CompilerOutputter.h>
+#include <cppunit/extensions/TestFactoryRegistry.h>
+#include <cppunit/ui/text/TestRunner.h>
+
+#include <sstream>
+
+#include "Element/element.hpp"
+
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
+
+#include "ElementUnitTest.hpp"
+
+#ifdef HAVE_TESTRUNNER
+#include "UnitTestMain.hpp"
+#endif /*HAVE_TESTRUNNER*/
+
+/********************************************** Test classes **************************************/
+
+// Registers the fixture into the 'registry'
+CPPUNIT_TEST_SUITE_REGISTRATION( ElementTest );
+
+
+void ElementTest::setUp()
+{
+  testelement = new element();
+  testelement->setSymbol("H");
+};
+
+
+void ElementTest::tearDown()
+{
+  delete testelement;
+};
+
+/** Test whether assignment works
+ *
+ */
+void ElementTest::AssignmentTest()
+{
+  element * otherelement = new element();
+  element * const backup = otherelement;
+  CPPUNIT_ASSERT( otherelement != testelement );
+  otherelement = testelement;
+  CPPUNIT_ASSERT( otherelement == testelement );
+  otherelement = backup;
+  *otherelement = *testelement;
+  CPPUNIT_ASSERT( *otherelement == *testelement );
+  delete backup;
+
+  otherelement = new element(*testelement);
+  CPPUNIT_ASSERT( otherelement != testelement );
+  CPPUNIT_ASSERT( *otherelement == *testelement );
+  delete otherelement;
+}
+
+/** Test whether the getters are working.
+ *
+ */
+void ElementTest::GetterTest()
+{
+  CPPUNIT_ASSERT_EQUAL( (atomId_t)0, testelement->getNumber() );
+  CPPUNIT_ASSERT_EQUAL( 0., testelement->getMass() );
+  const unsigned char * color = testelement->getColor();
+  for (size_t i = 0; i < 3; ++i)
+    CPPUNIT_ASSERT_EQUAL( (unsigned char)0, color[i] );
+  CPPUNIT_ASSERT_EQUAL( 0., testelement->getCovalentRadius() );
+  CPPUNIT_ASSERT_EQUAL( 0., testelement->getElectronegativity() );
+  CPPUNIT_ASSERT_EQUAL( 0., testelement->getVanDerWaalsRadius() );
+  CPPUNIT_ASSERT_EQUAL( 0, testelement->getAtomicNumber() );
+  CPPUNIT_ASSERT_EQUAL( 0., testelement->getValence() );
+  CPPUNIT_ASSERT_EQUAL( 0, testelement->getNoValenceOrbitals() );
+  CPPUNIT_ASSERT_EQUAL( 0, testelement->getNoValenceOrbitals() );
+  for (size_t i = 0; i < 3; ++i)
+    CPPUNIT_ASSERT_EQUAL( 0., testelement->getHBondDistance(i) );
+  for (size_t i = 0; i < 3; ++i)
+    CPPUNIT_ASSERT_EQUAL( 0., testelement->getHBondAngle(i) );
+}
+
+/** Test whether the setters are working.
+ *
+ */
+void ElementTest::SetterTest()
+{
+  // symbol
+  CPPUNIT_ASSERT( testelement->getSymbol() != std::string("He") );
+  testelement->setSymbol("He");
+  CPPUNIT_ASSERT_EQUAL( std::string("He"), testelement->getSymbol() );
+
+  // name
+  CPPUNIT_ASSERT( testelement->getName() != std::string("Helium") );
+  testelement->setName("Helium");
+  CPPUNIT_ASSERT_EQUAL( std::string("Helium"), testelement->getName() );
+}
+
+/** Unit test for operator==()
+ */
+void ElementTest::ComparisonTest()
+{
+  testelement->setSymbol("He");
+  testelement->setName("Helium");
+  element * newelement = new element();
+  newelement->setSymbol("H");
+  newelement->setName("Hydrogen");
+
+  CPPUNIT_ASSERT( *testelement != *newelement );
+
+  newelement->setSymbol("He");
+  newelement->setName("Helium");
+
+  CPPUNIT_ASSERT( *testelement == *newelement );
+
+  delete newelement;
+}
+
+/** Tests whether serialization of the class works
+ */
+void ElementTest::SerializeTest()
+{
+  const std::string he("He");
+  const std::string helium("Helium");
+  testelement->setSymbol(he);
+  testelement->setName(helium);
+
+  CPPUNIT_ASSERT_EQUAL ( he, testelement->getSymbol() );
+  CPPUNIT_ASSERT_EQUAL( helium, testelement->getName() );
+
+  // write element to stream
+  std::stringstream stream;
+  boost::archive::text_oarchive oa(stream);
+  oa << testelement;
+
+  std::cout << "Contents of archive is " << stream.str() << std::endl;
+
+  // create and open an archive for input
+  boost::archive::text_iarchive ia(stream);
+  // read class state from archive
+  element * newelement;
+
+  ia >> newelement;
+
+  CPPUNIT_ASSERT_EQUAL( he, newelement->getSymbol() );
+  CPPUNIT_ASSERT_EQUAL( helium, newelement->getName() );
+
+  CPPUNIT_ASSERT (*testelement == *newelement);
+
+  delete newelement;
+};
Index: src/Element/unittests/ElementUnitTest.hpp
===================================================================
--- src/Element/unittests/ElementUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/unittests/ElementUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,47 @@
+/*
+ * ElementUnitTest.hpp
+ *
+ *  Created on: Oct 29, 2009
+ *      Author: heber
+ */
+
+#ifndef ELEMENTUNITTEST_HPP_
+#define ELEMENTUNITTEST_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <cppunit/extensions/HelperMacros.h>
+
+
+class element;
+
+/********************************************** Test classes **************************************/
+
+class ElementTest : public CppUnit::TestFixture
+{
+    CPPUNIT_TEST_SUITE( ElementTest) ;
+    CPPUNIT_TEST ( SetterTest );
+    CPPUNIT_TEST ( GetterTest );
+    CPPUNIT_TEST ( ComparisonTest );
+    CPPUNIT_TEST ( AssignmentTest );
+    CPPUNIT_TEST ( SerializeTest );
+    CPPUNIT_TEST_SUITE_END();
+
+public:
+      void setUp();
+      void tearDown();
+      void AssignmentTest();
+      void GetterTest();
+      void SetterTest();
+      void ComparisonTest();
+      void SerializeTest();
+
+private:
+      element *testelement;
+};
+
+#endif /* ELEMENTUNITTEST_HPP_ */
Index: src/Element/unittests/Makefile.am
===================================================================
--- src/Element/unittests/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/unittests/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,35 @@
+# PLEASE adhere to the alphabetical ordering in this Makefile!
+# Also indentation by a single tab
+
+ELEMENTTESTSSOURCES = \
+  ../Element/unittests/ElementUnitTest.cpp \
+	../Element/unittests/PeriodentafelUnitTest.cpp
+
+ELEMENTTESTSHEADERS = \
+	../Element/unittests/ElementUnitTest.hpp \
+	../Element/unittests/PeriodentafelUnitTest.hpp
+
+ELEMENTTESTS = \
+  ElementUnitTest \
+  PeriodentafelUnitTest
+
+TESTS += $(ELEMENTTESTS)
+check_PROGRAMS += $(ELEMENTTESTS) 
+noinst_PROGRAMS += $(ELEMENTTESTS)
+
+ELEMENTLIBS = \
+	../libMolecuilderElement.la \
+	../libMolecuilderHelpers.la \
+	$(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS)
+
+ElementUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+	../Element/unittests/ElementUnitTest.cpp \
+	../Element/unittests/ElementUnitTest.hpp
+ElementUnitTest_LDADD = $(ELEMENTLIBS)
+
+PeriodentafelUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+	../Element/unittests/PeriodentafelUnitTest.cpp \
+	../Element/unittests/PeriodentafelUnitTest.hpp
+PeriodentafelUnitTest_LDADD = $(ELEMENTLIBS)
+
+#AUTOMAKE_OPTIONS = parallel-tests
Index: src/Element/unittests/PeriodentafelUnitTest.cpp
===================================================================
--- src/Element/unittests/PeriodentafelUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/unittests/PeriodentafelUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,155 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * PeriodentafelUnitTest.cpp
+ *
+ *  Created on: May 18, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+using namespace std;
+
+#include <cppunit/CompilerOutputter.h>
+#include <cppunit/extensions/TestFactoryRegistry.h>
+#include <cppunit/ui/text/TestRunner.h>
+
+#include <sstream>
+#include <iostream>
+
+#include "CodePatterns/Assert.hpp"
+
+#include "Element/element.hpp"
+#include "Element/elements_db.hpp"
+#include "Element/periodentafel.hpp"
+
+#include "PeriodentafelUnitTest.hpp"
+
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
+
+#ifdef HAVE_TESTRUNNER
+#include "UnitTestMain.hpp"
+#endif /*HAVE_TESTRUNNER*/
+
+/********************************************** Test classes **************************************/
+
+// Registers the fixture into the 'registry'
+CPPUNIT_TEST_SUITE_REGISTRATION( periodentafelTest );
+
+
+void periodentafelTest::setUp()
+{
+  // make sure world is present
+  tafel = new periodentafel(true);
+  CPPUNIT_ASSERT(tafel != NULL && "could not obtain periodentafel");
+};
+
+
+void periodentafelTest::tearDown()
+{
+  delete tafel;
+};
+
+/** UnitTest for AddRemoveTest().
+ */
+void periodentafelTest::AddRemoveTest()
+{
+  // copy the element
+  const element * ElementPtr = tafel->FindElement(3);
+  CPPUNIT_ASSERT( ElementPtr != NULL && "could not find element lithium");
+  element *Elemental = new element(*ElementPtr);
+  // remove element
+  tafel->RemoveElement((element * const)ElementPtr);
+  ElementPtr = tafel->FindElement(3);
+  CPPUNIT_ASSERT_EQUAL( (const element *)NULL, ElementPtr );
+  // add element again
+  tafel->AddElement((element * const)Elemental);
+  ElementPtr = tafel->FindElement(3);
+  CPPUNIT_ASSERT( ElementPtr != NULL && "could not find re-added element lithium");
+};
+
+/** UnitTest for LoadStoreTest().
+ * TODO: periodentafelTest::LoadStoreTest() not implemented yet
+ */
+void periodentafelTest::LoadStoreTest()
+{
+  // reload all databases
+  stringstream elementsDBstream(elementsDB,ios_base::in);
+  stringstream ElectronegativityDBstream(ElectronegativitiesDB,ios_base::in);
+  stringstream valenceDBstream(valenceDB,ios_base::in);
+  stringstream orbitalsDBstream(orbitalsDB,ios_base::in);
+  stringstream HbondangleDBstream(HbondangleDB,ios_base::in);
+  stringstream HbonddistanceDBstream(HbonddistanceDB,ios_base::in);
+  stringstream ColorDBstream(ColorDB,ios_base::in);
+  CPPUNIT_ASSERT(tafel->LoadElementsDatabase(elementsDBstream) && "General element initialization failed");
+  CPPUNIT_ASSERT(tafel->LoadElectronegativityDatabase(ElectronegativityDBstream) && "Electronegativity entry of element initialization failed");
+  CPPUNIT_ASSERT(tafel->LoadValenceDatabase(valenceDBstream) && "Valence entry of element initialization failed");
+  CPPUNIT_ASSERT(tafel->LoadOrbitalsDatabase(orbitalsDBstream) && "Orbitals entry of element initialization failed");
+  CPPUNIT_ASSERT(tafel->LoadHBondAngleDatabase(HbondangleDBstream) && "HBond angle entry of element initialization failed");
+  CPPUNIT_ASSERT(tafel->LoadHBondLengthsDatabase(HbonddistanceDBstream) && "HBond distance entry of element initialization failed");
+  CPPUNIT_ASSERT(tafel->LoadColorDatabase(ColorDBstream) && "color entry of element initialization failed");
+  // check presence of elements
+  atomicNumber_t Z = 1;
+  for(periodentafel::const_iterator ElementRunner = tafel->begin(); ElementRunner != tafel->end(); ++ElementRunner)
+    CPPUNIT_ASSERT( (ElementRunner->second->getNumber() == Z++) && "element is missing in sequence");
+};
+
+/** UnitTest for serialization
+ *
+ */
+void periodentafelTest::ComparisonTest()
+{
+  periodentafel *newtafel = new periodentafel(true);
+
+  CPPUNIT_ASSERT (*newtafel == *tafel );
+
+  element *Elemental = new element();
+  newtafel->AddElement((element * const)Elemental);
+
+  CPPUNIT_ASSERT (*newtafel != *tafel );
+
+  delete newtafel;
+}
+
+std::string gatherUndoInformation(const periodentafel *tafel)
+{
+  // create undo state
+  std::stringstream undostream;
+  boost::archive::text_oarchive oa(undostream);
+  oa << tafel;
+  return undostream.str();
+}
+
+/** UnitTest for serialization
+ *
+ */
+void periodentafelTest::SerializeTest()
+{
+  // write element to stream
+  std::stringstream stream(gatherUndoInformation(tafel));
+//  boost::archive::text_oarchive oa(stream);
+//  oa << World::getInstance().getPeriode();
+//  //oa << tafel;
+//
+//  //std::cout << "Contents of archive is " << stream.str() << std::endl;
+//
+//  // create and open an archive for input
+  boost::archive::text_iarchive ia(stream);
+  // read class state from archive
+  periodentafel * newtafel;
+
+  ia >> newtafel;
+
+  CPPUNIT_ASSERT (*tafel == *newtafel);
+}
Index: src/Element/unittests/PeriodentafelUnitTest.hpp
===================================================================
--- src/Element/unittests/PeriodentafelUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/unittests/PeriodentafelUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,52 @@
+/*
+ * PeriodentafelUnitTest.hpp
+ *
+ *  Created on: May 18, 2010
+ *      Author: heber
+ */
+
+#ifndef PERIODENTAFELUNITTEST_HPP_
+#define PERIODENTAFELUNITTEST_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <cppunit/extensions/HelperMacros.h>
+
+class element;
+class periodentafel;
+
+/********************************************** Test classes **************************************/
+
+class periodentafelTest : public CppUnit::TestFixture
+{
+    CPPUNIT_TEST_SUITE( periodentafelTest) ;
+    CPPUNIT_TEST ( AddRemoveTest );
+    CPPUNIT_TEST ( LoadStoreTest );
+    CPPUNIT_TEST ( ComparisonTest );
+    CPPUNIT_TEST ( SerializeTest );
+    CPPUNIT_TEST_SUITE_END();
+
+public:
+      void setUp();
+      void tearDown();
+      void AddRemoveTest();
+      void LoadStoreTest();
+      void ComparisonTest();
+      void SerializeTest();
+
+private:
+
+      const element *hydrogen;
+      const element *carbon;
+      periodentafel *tafel;
+
+};
+
+std::string gatherUndoInformation(const periodentafel &periode);
+
+
+#endif /* PERIODENTAFELUNITTEST_HPP_ */
Index: src/Element/valence.db
===================================================================
--- src/Element/valence.db	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Element/valence.db	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,66 @@
+#atomicnumber numberofvalenceorbitals
+1	0.10000000000000E+01
+2	0.20000000000000E+01
+3	0.10000000000000E+01
+4	0.20000000000000E+01
+5	0.30000000000000E+01
+6	0.40000000000000E+01
+7	0.50000000000000E+01
+8	0.60000000000000E+01
+9	0.70000000000000E+01
+10	0.80000000000000E+01
+11	0.10000000000000E+01
+12	0.40000000000000E+01
+13	.3000000000000000E+01
+14	0.40000000000000E+01
+15	0.50000000000000E+01
+16	0.60000000000000E+01
+17	0.70000000000000E+01
+18	0.80000000000000E+01
+19	0.30000000000000E+01
+20	0.40000000000000E+01
+21	0.30000000000000E+01
+22	0.40000000000000E+01
+23	0.50000000000000E+01
+24	0.60000000000000E+01
+25	0.70000000000000E+01
+26	0.80000000000000E+01
+27	0.90000000000000E+01
+28	0.10000000000000E+02
+29	0.11000000000000E+02
+30	0.12000000000000E+02
+31	3.00000000000000000
+32	0.40000000000000E+01
+33	5.00000000000000000
+34	0.60000000000000E+01
+35	0.70000000000000E+01
+36	0.80000000000000E+01
+37	0.10000000000000E+01
+38	0.20000000000000E+01
+39	0.30000000000000E+01
+40	0.40000000000000E+01
+41	0.50000000000000E+01
+42	0.60000000000000E+01
+43	0.70000000000000E+01
+44	0.80000000000000E+01
+45	0.90000000000000E+01
+46	0.10000000000000E+02
+47	0.11000000000000E+02
+48	0.12000000000000E+02
+49	0.30000000000000E+01
+50	0.40000000000000E+01
+51	0.50000000000000E+01
+52	0.60000000000000E+01
+53	0.70000000000000E+01
+54	0.80000000000000E+01
+55	0.10000000000000E+01
+56	0.20000000000000E+01
+72	0.40000000000000E+01
+73	0.50000000000000E+01
+74	0.60000000000000E+01
+75	0.70000000000000E+01
+76	0.80000000000000E+01
+77	0.90000000000000E+01
+78	0.10000000000000E+02
+79	0.11000000000000E+02
+80	0.12000000000000E+02
Index: src/Formula.cpp
===================================================================
--- src/Formula.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Formula.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -25,6 +25,6 @@
 
 #include "World.hpp"
-#include "periodentafel.hpp"
-#include "element.hpp"
+#include "Element/periodentafel.hpp"
+#include "Element/element.hpp"
 #include "CodePatterns/Assert.hpp"
 #include "CodePatterns/Range.hpp"
Index: src/Fragmentation/EnergyMatrix.cpp
===================================================================
--- src/Fragmentation/EnergyMatrix.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/EnergyMatrix.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,110 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * EnergyMatrix.cpp
+ *
+ *  Created on: Sep 15, 2011
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <cstring>
+#include <fstream>
+
+#include "CodePatterns/Log.hpp"
+#include "KeySetsContainer.hpp"
+
+#include "EnergyMatrix.hpp"
+
+/** Create a trivial energy index mapping.
+ * This just maps 1 to 1, 2 to 2 and so on for all fragments.
+ * \return creation sucessful
+ */
+bool EnergyMatrix::ParseIndices()
+{
+  DoLog(0) && (Log() << Verbose(0) << "Parsing energy indices." << endl);
+  Indices.resize(MatrixCounter + 1);
+  for(int i=MatrixCounter+1;i--;) {
+    Indices[i].resize(RowCounter[i]);
+    for(int j=RowCounter[i];j--;)
+      Indices[i][j] = j;
+  }
+  return true;
+};
+
+/** Sums the energy with each factor and put into last element of \a EnergyMatrix::Matrix.
+ * Sums over the "F"-terms in ANOVA decomposition.
+ * \param Matrix MatrixContainer with matrices (LevelCounter by *ColumnCounter) with all the energies.
+ * \param CorrectionFragments MatrixContainer with hydrogen saturation correction per fragments
+ * \param KeySets KeySetContainer with bond Order and association mapping of each fragment to an order
+ * \param Order bond order
+ * \parsm sign +1 or -1
+ * \return true if summing was successful
+ */
+bool EnergyMatrix::SumSubEnergy(class EnergyMatrix &Fragments, class EnergyMatrix *CorrectionFragments, class KeySetsContainer &KeySets, int Order, double sign)
+{
+  // sum energy
+  if (CorrectionFragments == NULL)
+    for(int i=KeySets.FragmentsPerOrder[Order];i--;)
+      for(int j=RowCounter[ KeySets.OrderSet[Order][i] ];j--;)
+        for(int k=ColumnCounter[ KeySets.OrderSet[Order][i] ];k--;)
+          Matrix[MatrixCounter][j][k] += sign*Fragments.Matrix[ KeySets.OrderSet[Order][i] ][j][k];
+  else
+    for(int i=KeySets.FragmentsPerOrder[Order];i--;)
+      for(int j=RowCounter[ KeySets.OrderSet[Order][i] ];j--;)
+        for(int k=ColumnCounter[ KeySets.OrderSet[Order][i] ];k--;)
+          Matrix[MatrixCounter][j][k] += sign*(Fragments.Matrix[ KeySets.OrderSet[Order][i] ][j][k] + CorrectionFragments->Matrix[ KeySets.OrderSet[Order][i] ][j][k]);
+  return true;
+};
+
+/** Calls MatrixContainer::ParseFragmentMatrix() and additionally allocates last plus one matrix.
+ * \param *name directory with files
+ * \param *prefix prefix of each matrix file
+ * \param *suffix suffix of each matrix file
+ * \param skiplines number of inital lines to skip
+ * \param skiplines number of inital columns to skip
+ * \return parsing successful
+ */
+bool EnergyMatrix::ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns)
+{
+  char filename[1024];
+  bool status = MatrixContainer::ParseFragmentMatrix(name, prefix, suffix, skiplines, skipcolumns);
+
+  if (status) {
+    // count maximum of columns
+    RowCounter[MatrixCounter] = 0;
+    ColumnCounter[MatrixCounter] = 0;
+    for(int j=0; j < MatrixCounter;j++) { // (energy matrix might be bigger than number of atoms in terms of rows)
+      if (RowCounter[j] > RowCounter[MatrixCounter])
+        RowCounter[MatrixCounter] = RowCounter[j];
+      if (ColumnCounter[j] > ColumnCounter[MatrixCounter])  // take maximum of all for last matrix
+        ColumnCounter[MatrixCounter] = ColumnCounter[j];
+    }
+    // allocate last plus one matrix
+    if (Matrix[MatrixCounter].size() <= RowCounter[MatrixCounter] + 2)
+      Matrix[MatrixCounter].resize(RowCounter[MatrixCounter] + 1);
+    for(int j=0;j<=RowCounter[MatrixCounter];j++)
+      if (Matrix[MatrixCounter][j].size() <= ColumnCounter[MatrixCounter]+1)
+        Matrix[MatrixCounter][j].resize(ColumnCounter[MatrixCounter]);
+
+    // try independently to parse global energysuffix file if present
+    strncpy(filename, name, 1023);
+    strncat(filename, prefix, 1023-strlen(filename));
+    strncat(filename, suffix.c_str(), 1023-strlen(filename));
+    std::ifstream input(filename);
+    ParseMatrix(input, skiplines, skipcolumns, MatrixCounter);
+    input.close();
+  }
+  return status;
+};
Index: src/Fragmentation/EnergyMatrix.hpp
===================================================================
--- src/Fragmentation/EnergyMatrix.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/EnergyMatrix.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,31 @@
+/*
+ * EnergyMatrix.hpp
+ *
+ *  Created on: Sep 15, 2011
+ *      Author: heber
+ */
+
+#ifndef ENERGYMATRIX_HPP_
+#define ENERGYMATRIX_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "MatrixContainer.hpp"
+
+class KeySetsContainer;
+
+/** Represents a parsed energy matrix.
+ *
+ */
+class EnergyMatrix : public MatrixContainer {
+  public:
+    bool ParseIndices();
+    bool SumSubEnergy(class EnergyMatrix &Fragments, class EnergyMatrix *CorrectionFragments, class KeySetsContainer &KeySets, int Order, double sign);
+    bool ParseFragmentMatrix(const char *name, const char *prefix, std::string suffix, int skiplines, int skipcolumns);
+};
+
+
+#endif /* ENERGYMATRIX_HPP_ */
Index: src/Fragmentation/ForceMatrix.cpp
===================================================================
--- src/Fragmentation/ForceMatrix.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/ForceMatrix.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,171 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * ForceMatrix.cpp
+ *
+ *  Created on: Sep 15, 2011
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <cstring>
+#include <fstream>
+
+#include "CodePatterns/Log.hpp"
+#include "KeySetsContainer.hpp"
+
+#include "Fragmentation/helpers.hpp"
+#include "Helpers/defs.hpp"
+#include "Helpers/helpers.hpp"
+
+#include "ForceMatrix.hpp"
+
+/** Parsing force Indices of each fragment
+ * \param *name directory with \a ForcesFile
+ * \return parsing successful
+ */
+bool ForceMatrix::ParseIndices(const char *name)
+{
+  ifstream input;
+  char *FragmentNumber = NULL;
+  char filename[1023];
+  stringstream line;
+
+  DoLog(0) && (Log() << Verbose(0) << "Parsing force indices for " << MatrixCounter << " matrices." << endl);
+  Indices.resize(MatrixCounter + 1);
+  line << name << FRAGMENTPREFIX << FORCESFILE;
+  input.open(line.str().c_str(), ios::in);
+  //Log() << Verbose(0) << "Opening " << line.str() << " ... "  << input << endl;
+  if (input.fail()) {
+    DoLog(0) && (Log() << Verbose(0) << endl << "ForceMatrix::ParseIndices: Unable to open " << line.str() << ", is the directory correct?" << endl);
+    return false;
+  }
+  for (int i=0;(i<MatrixCounter) && (!input.eof());i++) {
+    // get the number of atoms for this fragment
+    input.getline(filename, 1023);
+    line.str(filename);
+    // parse the values
+    Indices[i].resize(RowCounter[i]);
+    FragmentNumber = FixedDigitNumber(MatrixCounter, i);
+    //Log() << Verbose(0) << FRAGMENTPREFIX << FragmentNumber << "[" << RowCounter[i] << "]:";
+    delete[](FragmentNumber);
+    for(int j=0;(j<RowCounter[i]) && (!line.eof());j++) {
+      line >> Indices[i][j];
+      //Log() << Verbose(0) << " " << Indices[i][j];
+    }
+    //Log() << Verbose(0) << endl;
+  }
+  Indices[MatrixCounter].resize(RowCounter[MatrixCounter]);
+  for(int j=RowCounter[MatrixCounter];j--;) {
+    Indices[MatrixCounter][j] = j;
+  }
+  input.close();
+  return true;
+};
+
+
+/** Sums the forces and puts into last element of \a ForceMatrix::Matrix.
+ * \param Matrix MatrixContainer with matrices (LevelCounter by *ColumnCounter) with all the energies.
+ * \param KeySets KeySetContainer with bond Order and association mapping of each fragment to an order
+ * \param Order bond order
+ *  \param sign +1 or -1
+ * \return true if summing was successful
+ */
+bool ForceMatrix::SumSubForces(class ForceMatrix &Fragments, class KeySetsContainer &KeySets, int Order, double sign)
+{
+  int FragmentNr;
+  // sum forces
+  for(int i=0;i<KeySets.FragmentsPerOrder[Order];i++) {
+    FragmentNr = KeySets.OrderSet[Order][i];
+    for(int l=0;l<RowCounter[ FragmentNr ];l++) {
+      int j = Indices[ FragmentNr ][l];
+      if (j > RowCounter[MatrixCounter]) {
+        DoeLog(0) && (eLog()<< Verbose(0) << "Current force index " << j << " is greater than " << RowCounter[MatrixCounter] << "!" << endl);
+        performCriticalExit();
+        return false;
+      }
+      if (j != -1) {
+        //if (j == 0) Log() << Verbose(0) << "Summing onto ion 0, type 0 from fragment " << FragmentNr << ", ion " << l << "." << endl;
+        for(int k=2;k<ColumnCounter[MatrixCounter];k++)
+          Matrix[MatrixCounter][j][k] += sign*Fragments.Matrix[ FragmentNr ][l][k];
+      }
+    }
+  }
+  return true;
+};
+
+
+/** Calls MatrixContainer::ParseFragmentMatrix() and additionally allocates last plus one matrix.
+ * \param *name directory with files
+ * \param *prefix prefix of each matrix file
+ * \param *suffix suffix of each matrix file
+ * \param skiplines number of inital lines to skip
+ * \param skiplines number of inital columns to skip
+ * \return parsing successful
+ */
+bool ForceMatrix::ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns)
+{
+  char filename[1023];
+  ifstream input;
+  stringstream file;
+  int nr;
+  bool status = MatrixContainer::ParseFragmentMatrix(name, prefix, suffix, skiplines, skipcolumns);
+
+  if (status) {
+    // count number of atoms for last plus one matrix
+    file << name << FRAGMENTPREFIX << KEYSETFILE;
+    input.open(file.str().c_str(), ios::in);
+    if (input.fail()) {
+      DoLog(0) && (Log() << Verbose(0) << endl << "ForceMatrix::ParseFragmentMatrix: Unable to open " << file.str() << ", is the directory correct?" << endl);
+      return false;
+    }
+    RowCounter[MatrixCounter] = 0;
+    while (!input.eof()) {
+      input.getline(filename, 1023);
+      stringstream zeile(filename);
+      while (!zeile.eof()) {
+        zeile >> nr;
+        //Log() << Verbose(0) << "Current index: " << getNr() << "." << endl;
+        if (nr > RowCounter[MatrixCounter])
+          RowCounter[MatrixCounter] = nr;
+      }
+    }
+    RowCounter[MatrixCounter]++;    // Nr start at 0, count starts at 1
+    input.close();
+
+    ColumnCounter[MatrixCounter] = 0;
+    for(int j=0; j < MatrixCounter;j++) { // (energy matrix might be bigger than number of atoms in terms of rows)
+      if (ColumnCounter[j] > ColumnCounter[MatrixCounter])  // take maximum of all for last matrix
+        ColumnCounter[MatrixCounter] = ColumnCounter[j];
+    }
+
+    // allocate last plus one matrix
+    if (Matrix[MatrixCounter].size() <= RowCounter[MatrixCounter] + 2)
+      Matrix[MatrixCounter].resize(RowCounter[MatrixCounter] + 1);
+    for(int j=0;j<=RowCounter[MatrixCounter];j++)
+      if (Matrix[MatrixCounter][j].size() <= ColumnCounter[MatrixCounter]+1)
+        Matrix[MatrixCounter][j].resize(ColumnCounter[MatrixCounter]);
+
+    // try independently to parse global forcesuffix file if present
+    strncpy(filename, name, 1023);
+    strncat(filename, prefix, 1023-strlen(filename));
+    strncat(filename, suffix.c_str(), 1023-strlen(filename));
+    std::ifstream input(filename);
+    ParseMatrix(input, skiplines, skipcolumns, MatrixCounter);
+    input.close();
+  }
+
+
+  return status;
+};
Index: src/Fragmentation/ForceMatrix.hpp
===================================================================
--- src/Fragmentation/ForceMatrix.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/ForceMatrix.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,31 @@
+/*
+ * ForceMatrix.hpp
+ *
+ *  Created on: Sep 15, 2011
+ *      Author: heber
+ */
+
+#ifndef FORCEMATRIX_HPP_
+#define FORCEMATRIX_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "MatrixContainer.hpp"
+
+class KeySetsContainer;
+
+/** Represents a parsed force matrix.
+ *
+ */
+class ForceMatrix : public MatrixContainer {
+  public:
+    bool ParseIndices(const char *name);
+    bool SumSubForces(class ForceMatrix &Fragments, class KeySetsContainer &KeySets, int Order, double sign);
+    bool ParseFragmentMatrix(const char *name, const char *prefix, std::string suffix, int skiplines, int skipcolumns);
+};
+
+
+#endif /* FORCEMATRIX_HPP_ */
Index: src/Fragmentation/HessianMatrix.cpp
===================================================================
--- src/Fragmentation/HessianMatrix.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/HessianMatrix.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,262 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * HessianMatrix.cpp
+ *
+ *  Created on: Sep 15, 2011
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <cstring>
+#include <fstream>
+
+#include "CodePatterns/Log.hpp"
+#include "KeySetsContainer.hpp"
+
+#include "Fragmentation/helpers.hpp"
+#include "Helpers/defs.hpp"
+#include "Helpers/helpers.hpp"
+
+#include "HessianMatrix.hpp"
+
+/** Parsing force Indices of each fragment
+ * \param *name directory with \a ForcesFile
+ * \return parsing successful
+ */
+bool HessianMatrix::ParseIndices(char *name)
+{
+  std::ifstream input;
+  char *FragmentNumber = NULL;
+  char filename[1023];
+  stringstream line;
+
+  DoLog(0) && (Log() << Verbose(0) << "Parsing hessian indices for " << MatrixCounter << " matrices." << endl);
+  Indices.resize(MatrixCounter + 1);
+  line << name << FRAGMENTPREFIX << FORCESFILE;
+  input.open(line.str().c_str(), ios::in);
+  //Log() << Verbose(0) << "Opening " << line.str() << " ... "  << input << endl;
+  if (input.fail()) {
+    DoLog(0) && (Log() << Verbose(0) << endl << "HessianMatrix::ParseIndices: Unable to open " << line.str() << ", is the directory correct?" << endl);
+    return false;
+  }
+  for (int i=0;(i<MatrixCounter) && (!input.eof());i++) {
+    // get the number of atoms for this fragment
+    input.getline(filename, 1023);
+    line.str(filename);
+    // parse the values
+    Indices[i].resize(RowCounter[i]);
+    FragmentNumber = FixedDigitNumber(MatrixCounter, i);
+    //Log() << Verbose(0) << FRAGMENTPREFIX << FragmentNumber << "[" << RowCounter[i] << "]:";
+    delete[](FragmentNumber);
+    for(int j=0;(j<RowCounter[i]) && (!line.eof());j++) {
+      line >> Indices[i][j];
+      //Log() << Verbose(0) << " " << Indices[i][j];
+    }
+    //Log() << Verbose(0) << endl;
+  }
+  Indices[MatrixCounter].resize(RowCounter[MatrixCounter]);
+  for(int j=RowCounter[MatrixCounter];j--;) {
+    Indices[MatrixCounter][j] = j;
+  }
+  input.close();
+  return true;
+};
+
+
+/** Sums the hessian entries and puts into last element of \a HessianMatrix::Matrix.
+ * \param Matrix MatrixContainer with matrices (LevelCounter by *ColumnCounter) with all the energies.
+ * \param KeySets KeySetContainer with bond Order and association mapping of each fragment to an order
+ * \param Order bond order
+ *  \param sign +1 or -1
+ * \return true if summing was successful
+ */
+bool HessianMatrix::SumSubHessians(class HessianMatrix &Fragments, class KeySetsContainer &KeySets, int Order, double sign)
+{
+  int FragmentNr;
+  // sum forces
+  for(int i=0;i<KeySets.FragmentsPerOrder[Order];i++) {
+    FragmentNr = KeySets.OrderSet[Order][i];
+    for(int l=0;l<RowCounter[ FragmentNr ];l++) {
+      int j = Indices[ FragmentNr ][l];
+      if (j > RowCounter[MatrixCounter]) {
+        DoeLog(0) && (eLog()<< Verbose(0) << "Current hessian index " << j << " is greater than " << RowCounter[MatrixCounter] << ", where i=" << i << ", Order=" << Order << ", l=" << l << " and FragmentNr=" << FragmentNr << "!" << endl);
+        performCriticalExit();
+        return false;
+      }
+      if (j != -1) {
+        for(int m=0;m<ColumnCounter[ FragmentNr ];m++) {
+          int k = Indices[ FragmentNr ][m];
+          if (k > ColumnCounter[MatrixCounter]) {
+            DoeLog(0) && (eLog()<< Verbose(0) << "Current hessian index " << k << " is greater than " << ColumnCounter[MatrixCounter] << ", where m=" << m << ", j=" << j << ", i=" << i << ", Order=" << Order << ", l=" << l << " and FragmentNr=" << FragmentNr << "!" << endl);
+            performCriticalExit();
+            return false;
+          }
+          if (k != -1) {
+            //Log() << Verbose(0) << "Adding " << sign*Fragments.Matrix[ FragmentNr ][l][m] << " from [" << l << "][" << m << "] onto [" << j << "][" << k << "]." << endl;
+            Matrix[MatrixCounter][j][k] += sign*Fragments.Matrix[ FragmentNr ][l][m];
+          }
+        }
+      }
+    }
+  }
+  return true;
+};
+
+/** Constructor for class HessianMatrix.
+ */
+HessianMatrix::HessianMatrix() :
+  MatrixContainer(),
+  IsSymmetric(true)
+{}
+
+/** Sums the hessian entries with each factor and put into last element of \a ***Matrix.
+ * Sums over "E"-terms to create the "F"-terms
+ * \param Matrix MatrixContainer with matrices (LevelCounter by *ColumnCounter) with all the energies.
+ * \param KeySets KeySetContainer with bond Order and association mapping of each fragment to an order
+ * \param Order bond order
+ * \return true if summing was successful
+ */
+bool HessianMatrix::SumSubManyBodyTerms(class MatrixContainer &MatrixValues, class KeySetsContainer &KeySets, int Order)
+{
+  // go through each order
+  for (int CurrentFragment=0;CurrentFragment<KeySets.FragmentsPerOrder[Order];CurrentFragment++) {
+    //Log() << Verbose(0) << "Current Fragment is " << CurrentFragment << "/" << KeySets.OrderSet[Order][CurrentFragment] << "." << endl;
+    // then go per order through each suborder and pick together all the terms that contain this fragment
+    for(int SubOrder=0;SubOrder<=Order;SubOrder++) { // go through all suborders up to the desired order
+      for (int j=0;j<KeySets.FragmentsPerOrder[SubOrder];j++) { // go through all possible fragments of size suborder
+        if (KeySets.Contains(KeySets.OrderSet[Order][CurrentFragment], KeySets.OrderSet[SubOrder][j])) {
+          //Log() << Verbose(0) << "Current other fragment is " << j << "/" << KeySets.OrderSet[SubOrder][j] << "." << endl;
+          // if the fragment's indices are all in the current fragment
+          for(int k=0;k<RowCounter[ KeySets.OrderSet[SubOrder][j] ];k++) { // go through all atoms in this fragment
+            int m = MatrixValues.Indices[ KeySets.OrderSet[SubOrder][j] ][k];
+            //Log() << Verbose(0) << "Current row index is " << k << "/" << m << "." << endl;
+            if (m != -1) { // if it's not an added hydrogen
+              for (int l=0;l<RowCounter[ KeySets.OrderSet[Order][CurrentFragment] ];l++) { // look for the corresponding index in the current fragment
+                //Log() << Verbose(0) << "Comparing " << m << " with " << MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][l] << "." << endl;
+                if (m == MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][l]) {
+                  m = l;
+                  break;
+                }
+              }
+              //Log() << Verbose(0) << "Corresponding row index for " << k << " in CurrentFragment is " << m << "." << endl;
+              if (m > RowCounter[ KeySets.OrderSet[Order][CurrentFragment] ]) {
+                DoeLog(0) && (eLog()<< Verbose(0) << "In fragment No. " << KeySets.OrderSet[Order][CurrentFragment]   << " current row index " << m << " is greater than " << RowCounter[ KeySets.OrderSet[Order][CurrentFragment] ] << "!" << endl);
+                performCriticalExit();
+                return false;
+              }
+
+              for(int l=0;l<ColumnCounter[ KeySets.OrderSet[SubOrder][j] ];l++) {
+                int n = MatrixValues.Indices[ KeySets.OrderSet[SubOrder][j] ][l];
+                //Log() << Verbose(0) << "Current column index is " << l << "/" << n << "." << endl;
+                if (n != -1) { // if it's not an added hydrogen
+                  for (int p=0;p<ColumnCounter[ KeySets.OrderSet[Order][CurrentFragment] ];p++) { // look for the corresponding index in the current fragment
+                    //Log() << Verbose(0) << "Comparing " << n << " with " << MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][p] << "." << endl;
+                    if (n == MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][p]) {
+                      n = p;
+                      break;
+                    }
+                  }
+                  //Log() << Verbose(0) << "Corresponding column index for " << l << " in CurrentFragment is " << n << "." << endl;
+                  if (n > ColumnCounter[ KeySets.OrderSet[Order][CurrentFragment] ]) {
+                    DoeLog(0) && (eLog()<< Verbose(0) << "In fragment No. " << KeySets.OrderSet[Order][CurrentFragment]   << " current column index " << n << " is greater than " << ColumnCounter[ KeySets.OrderSet[Order][CurrentFragment] ] << "!" << endl);
+                    performCriticalExit();
+                    return false;
+                  }
+                  if (Order == SubOrder) { // equal order is always copy from Energies
+                    //Log() << Verbose(0) << "Adding " << MatrixValues.Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l] << " from [" << k << "][" << l << "] onto [" << m << "][" << n << "]." << endl;
+                    Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][m][n] += MatrixValues.Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l];
+                  } else {
+                    //Log() << Verbose(0) << "Subtracting " << Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l] << " from [" << k << "][" << l << "] onto [" << m << "][" << n << "]." << endl;
+                    Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][m][n] -= Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l];
+                  }
+                }
+              }
+            }
+            //if ((ColumnCounter[ KeySets.OrderSet[SubOrder][j] ]>1) && (RowCounter[0]-1 >= 1))
+             //Log() << Verbose(0) << "Fragments[ KeySets.OrderSet[" << Order << "][" << CurrentFragment << "]=" << KeySets.OrderSet[Order][CurrentFragment] << " ][" << RowCounter[0]-1 << "][" << 1 << "] = " <<  Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][RowCounter[0]-1][1] << endl;
+          }
+        } else {
+          //Log() << Verbose(0) << "Fragment " << KeySets.OrderSet[SubOrder][j] << " is not contained in fragment " << KeySets.OrderSet[Order][CurrentFragment] << "." << endl;
+        }
+      }
+    }
+   //Log() << Verbose(0) << "Final Fragments[ KeySets.OrderSet[" << Order << "][" << CurrentFragment << "]=" << KeySets.OrderSet[Order][CurrentFragment] << " ][" << KeySets.AtomCounter[0]-1 << "][" << 1 << "] = " <<  Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][KeySets.AtomCounter[0]-1][1] << endl;
+  }
+
+  return true;
+};
+
+/** Calls MatrixContainer::ParseFragmentMatrix() and additionally allocates last plus one matrix.
+ * \param *name directory with files
+ * \param *prefix prefix of each matrix file
+ * \param *suffix suffix of each matrix file
+ * \param skiplines number of inital lines to skip
+ * \param skiplines number of inital columns to skip
+ * \return parsing successful
+ */
+bool HessianMatrix::ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns)
+{
+  char filename[1023];
+  std::ifstream input;
+  stringstream file;
+  int nr;
+  bool status = MatrixContainer::ParseFragmentMatrix(name, prefix, suffix, skiplines, skipcolumns);
+
+  if (status) {
+    // count number of atoms for last plus one matrix
+    file << name << FRAGMENTPREFIX << KEYSETFILE;
+    input.open(file.str().c_str(), ios::in);
+    if (input.fail()) {
+      DoLog(0) && (Log() << Verbose(0) << endl << "HessianMatrix::ParseFragmentMatrix: Unable to open " << file.str() << ", is the directory correct?" << endl);
+      return false;
+    }
+    RowCounter[MatrixCounter] = 0;
+    ColumnCounter[MatrixCounter] = 0;
+    while (!input.eof()) {
+      input.getline(filename, 1023);
+      stringstream zeile(filename);
+      while (!zeile.eof()) {
+        zeile >> nr;
+        //Log() << Verbose(0) << "Current index: " << getNr() << "." << endl;
+        if (nr > RowCounter[MatrixCounter]) {
+          RowCounter[MatrixCounter] = nr;
+          ColumnCounter[MatrixCounter] = nr;
+        }
+      }
+    }
+    RowCounter[MatrixCounter]++;    // Nr start at 0, count starts at 1
+    ColumnCounter[MatrixCounter]++;    // Nr start at 0, count starts at 1
+    input.close();
+
+    // allocate last plus one matrix
+    DoLog(0) && (Log() << Verbose(0) << "Allocating last plus one matrix with " << (RowCounter[MatrixCounter]+1) << " rows and " << ColumnCounter[MatrixCounter] << " columns." << endl);
+    if (Matrix[MatrixCounter].size() <= RowCounter[MatrixCounter] + 2)
+      Matrix[MatrixCounter].resize(RowCounter[MatrixCounter] + 1);
+    for(int j=0;j<=RowCounter[MatrixCounter];j++)
+      if (Matrix[MatrixCounter][j].size() <= ColumnCounter[MatrixCounter]+1)
+        Matrix[MatrixCounter][j].resize(ColumnCounter[MatrixCounter]);
+
+    // try independently to parse global forcesuffix file if present
+    strncpy(filename, name, 1023);
+    strncat(filename, prefix, 1023-strlen(filename));
+    strncat(filename, suffix.c_str(), 1023-strlen(filename));
+    std::ifstream input(filename);
+    ParseMatrix(input, skiplines, skipcolumns, MatrixCounter);
+    input.close();
+  }
+
+
+  return status;
+};
Index: src/Fragmentation/HessianMatrix.hpp
===================================================================
--- src/Fragmentation/HessianMatrix.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/HessianMatrix.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,37 @@
+/*
+ * HessianMatrix.hpp
+ *
+ *  Created on: Sep 15, 2011
+ *      Author: heber
+ */
+
+#ifndef HESSIANMATRIX_HPP_
+#define HESSIANMATRIX_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "MatrixContainer.hpp"
+
+class KeySetsContainer;
+
+/** Represents a parsed hessian matrix (second derivatives).
+ *
+ */
+class HessianMatrix : public MatrixContainer {
+  public:
+    HessianMatrix();
+    //~HessianMatrix();
+    bool ParseIndices(char *name);
+    bool SumSubManyBodyTerms(class MatrixContainer &MatrixValues, class KeySetsContainer &KeySets, int Order);
+    bool SumSubHessians(class HessianMatrix &Fragments, class KeySetsContainer &KeySets, int Order, double sign);
+    bool ParseFragmentMatrix(const char *name, const char *prefix, std::string suffix, int skiplines, int skipcolumns);
+  private:
+    bool IsSymmetric;
+};
+
+
+
+#endif /* HESSIANMATRIX_HPP_ */
Index: src/Fragmentation/KeySetsContainer.cpp
===================================================================
--- src/Fragmentation/KeySetsContainer.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/KeySetsContainer.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,207 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * KeySetsContainer.cpp
+ *
+ *  Created on: Sep 15, 2011
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <fstream>
+#include <sstream>
+
+#include "CodePatterns/Log.hpp"
+
+#include "Fragmentation/defs.hpp"
+#include "Fragmentation/helpers.hpp"
+#include "Helpers/defs.hpp"
+#include "KeySetsContainer.hpp"
+
+/** Constructor of KeySetsContainer class.
+ */
+KeySetsContainer::KeySetsContainer() :
+  FragmentCounter(0),
+  Order(0),
+  FragmentsPerOrder(0)
+{};
+
+/** Destructor of KeySetsContainer class.
+ */
+KeySetsContainer::~KeySetsContainer() {
+//  for(int i=FragmentCounter;i--;)
+//    delete[](KeySets[i]);
+//  for(int i=Order;i--;)
+//    delete[](OrderSet[i]);
+//  delete[](KeySets);
+//  delete[](OrderSet);
+//  delete[](AtomCounter);
+//  delete[](FragmentsPerOrder);
+};
+
+/** Parsing KeySets into array.
+ * \param *name directory with keyset file
+ * \param *ACounter number of atoms per fragment
+ * \param FCounter number of fragments
+ * \return parsing succesful
+ */
+bool KeySetsContainer::ParseKeySets(const std::string name, const IntVector ACounter, const int FCounter) {
+  ifstream input;
+  char *FragmentNumber = NULL;
+  stringstream file;
+  char filename[1023];
+
+  FragmentCounter = FCounter;
+  DoLog(0) && (Log() << Verbose(0) << "Parsing key sets." << endl);
+  KeySets.resize(FragmentCounter);
+  file << name << FRAGMENTPREFIX << KEYSETFILE;
+  input.open(file.str().c_str(), ios::in);
+  if (input.fail()) {
+    DoLog(0) && (Log() << Verbose(0) << endl << "KeySetsContainer::ParseKeySets: Unable to open " << file.str() << ", is the directory correct?" << endl);
+    return false;
+  }
+
+  AtomCounter.resize(FragmentCounter);
+  for(int i=0;(i<FragmentCounter) && (!input.eof());i++) {
+    stringstream line;
+    AtomCounter[i] = ACounter[i];
+    // parse the values
+    KeySets[i].resize(AtomCounter[i]);
+    for(int j=AtomCounter[i];j--;)
+      KeySets[i][j] = -1;
+    FragmentNumber = FixedDigitNumber(FragmentCounter, i);
+    //Log() << Verbose(0) << FRAGMENTPREFIX << FragmentNumber << "[" << AtomCounter[i] << "]:";
+    delete[](FragmentNumber);
+    input.getline(filename, 1023);
+    line.str(filename);
+    for(int j=0;(j<AtomCounter[i]) && (!line.eof());j++) {
+      line >> KeySets[i][j];
+      //Log() << Verbose(0) << " " << KeySets[i][j];
+    }
+    //Log() << Verbose(0) << endl;
+  }
+  input.close();
+  return true;
+};
+
+/** Parse many body terms, associating each fragment to a certain bond order.
+ * \return parsing succesful
+ */
+bool KeySetsContainer::ParseManyBodyTerms()
+{
+  int Counter;
+
+  DoLog(0) && (Log() << Verbose(0) << "Creating Fragment terms." << endl);
+  // scan through all to determine maximum order
+  Order=0;
+  for(int i=FragmentCounter;i--;) {
+    Counter=0;
+    for(int j=AtomCounter[i];j--;)
+      if (KeySets[i][j] != -1)
+        Counter++;
+    if (Counter > Order)
+      Order = Counter;
+  }
+  DoLog(0) && (Log() << Verbose(0) << "Found Order is " << Order << "." << endl);
+
+  // scan through all to determine fragments per order
+  FragmentsPerOrder.resize(Order);
+//  for(int i=Order;i--;)
+//    FragmentsPerOrder[i] = 0;
+  for(int i=FragmentCounter;i--;) {
+    Counter=0;
+    for(int j=AtomCounter[i];j--;)
+      if (KeySets[i][j] != -1)
+        Counter++;
+    FragmentsPerOrder[Counter-1]++;
+  }
+  for(int i=0;i<Order;i++)
+    DoLog(0) && (Log() << Verbose(0) << "Found No. of Fragments of Order " << i+1 << " is " << FragmentsPerOrder[i] << "." << endl);
+
+  // scan through all to gather indices to each order set
+  OrderSet.resize(Order);
+  for(int i=Order;i--;)
+    OrderSet[i].resize(FragmentsPerOrder[i]);
+  for(int i=Order;i--;)
+    FragmentsPerOrder[i] = 0;
+  for(int i=FragmentCounter;i--;) {
+    Counter=0;
+    for(int j=AtomCounter[i];j--;)
+      if (KeySets[i][j] != -1)
+        Counter++;
+    OrderSet[Counter-1][FragmentsPerOrder[Counter-1]] = i;
+    FragmentsPerOrder[Counter-1]++;
+  }
+  DoLog(0) && (Log() << Verbose(0) << "Printing OrderSet." << endl);
+  for(int i=0;i<Order;i++) {
+    for (int j=0;j<FragmentsPerOrder[i];j++) {
+      DoLog(0) && (Log() << Verbose(0) << " " << OrderSet[i][j]);
+    }
+    DoLog(0) && (Log() << Verbose(0) << endl);
+  }
+  DoLog(0) && (Log() << Verbose(0) << endl);
+
+
+  return true;
+};
+
+/** Compares each entry in \a *SmallerSet if it is containted in \a *GreaterSet.
+ * \param GreaterSet index to greater set
+ * \param SmallerSet index to smaller set
+ * \return true if all keys of SmallerSet contained in GreaterSet
+ */
+bool KeySetsContainer::Contains(const int GreaterSet, const int SmallerSet)
+{
+  bool result = true;
+  bool intermediate;
+  if ((GreaterSet < 0) || (SmallerSet < 0) || (GreaterSet > FragmentCounter) || (SmallerSet > FragmentCounter)) // index out of bounds
+    return false;
+  for(int i=AtomCounter[SmallerSet];i--;) {
+    intermediate = false;
+    for (int j=AtomCounter[GreaterSet];j--;)
+      intermediate = (intermediate || ((KeySets[SmallerSet][i] == KeySets[GreaterSet][j]) || (KeySets[SmallerSet][i] == -1)));
+    result = result && intermediate;
+  }
+
+  return result;
+};
+
+/** Comparison operator for class KeySetsContainer.
+ *
+ * @param other instance to compare to
+ * @return true - both instances are the same in each member variable.
+ */
+bool KeySetsContainer::operator==(const KeySetsContainer &other) const
+{
+  // compare KeySets
+  if (KeySets != other.KeySets)
+    return false;
+  // compare OrderSet
+  if (OrderSet != other.OrderSet)
+    return false;
+  // compare AtomCounter
+  if (AtomCounter != other.AtomCounter)
+    return false;
+  // compare FragmentCounter
+  if (FragmentCounter != other.FragmentCounter)
+    return false;
+  // compare Order
+  if (Order != other.Order)
+    return false;
+  // compare FragmentsPerOrder
+  if (FragmentsPerOrder != other.FragmentsPerOrder)
+    return false;
+
+  return true;
+}
Index: src/Fragmentation/KeySetsContainer.hpp
===================================================================
--- src/Fragmentation/KeySetsContainer.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/KeySetsContainer.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,63 @@
+/*
+ * KeySetsContainer.hpp
+ *
+ *  Created on: Sep 15, 2011
+ *      Author: heber
+ */
+
+#ifndef KEYSETSCONTAINER_HPP_
+#define KEYSETSCONTAINER_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "boost/serialization/vector.hpp"
+
+#include <vector>
+
+/** Contains the index set for each fragment.
+ *
+ */
+class KeySetsContainer {
+  public:
+    typedef std::vector<int> IntVector;
+    typedef std::vector<IntVector> ArrayOfIntVectors;
+    ArrayOfIntVectors KeySets;
+    IntVector AtomCounter;
+    int FragmentCounter;
+    int Order;
+    IntVector FragmentsPerOrder;
+    ArrayOfIntVectors OrderSet;
+
+  KeySetsContainer();
+  ~KeySetsContainer();
+
+  bool ParseKeySets(const std::string name, const std::vector<int> ACounter, const int FCounter);
+  bool ParseManyBodyTerms();
+  bool Contains(const int GreaterSet, const int SmallerSet);
+
+  bool operator==(const KeySetsContainer &other) const;
+
+  bool operator!=(const KeySetsContainer &other) const {
+    return !(*this == other);
+  }
+
+private:
+  friend class boost::serialization::access;
+  // serialization
+  template<class Archive>
+  void serialize(Archive & ar, const unsigned int version)
+  {
+    ar & KeySets;
+    ar & AtomCounter;
+    ar & FragmentCounter;
+    ar & Order;
+    ar & FragmentsPerOrder;
+    ar & OrderSet;
+  }
+};
+
+
+#endif /* KEYSETSCONTAINER_HPP_ */
Index: src/Fragmentation/Makefile.am
===================================================================
--- src/Fragmentation/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,61 @@
+# PLEASE adhere to the alphabetical ordering in this Makefile!
+# Also indentation by a single tab
+
+FRAGMENTATIONSOURCE = \
+	Fragmentation/EnergyMatrix.cpp \
+	Fragmentation/ForceMatrix.cpp \
+	Fragmentation/helpers.cpp \
+	Fragmentation/HessianMatrix.cpp \
+	Fragmentation/KeySetsContainer.cpp \
+	Fragmentation/MatrixContainer.cpp
+
+FRAGMENTATIONHEADER = \
+	Fragmentation/defs.hpp \
+	Fragmentation/EnergyMatrix.hpp \
+	Fragmentation/ForceMatrix.hpp \
+	Fragmentation/helpers.hpp \
+	Fragmentation/HessianMatrix.hpp \
+	Fragmentation/KeySetsContainer.hpp \
+	Fragmentation/MatrixContainer.hpp
+
+
+noinst_LTLIBRARIES += libMolecuilderFragmentation.la
+libMolecuilderFragmentation_la_includedir = $(includedir)/MoleCuilder/Fragmentation/
+
+nobase_libMolecuilderFragmentation_la_include_HEADERS = ${FRAGMENTATIONHEADER}
+
+## Define the source file list for the "libexample-@MOLECUILDER_API_VERSION@.la"
+## target.  Note that @MOLECUILDER_API_VERSION@ is not interpreted by Automake and
+## will therefore be treated as if it were literally part of the target name,
+## and the variable name derived from that.
+## The file extension .cc is recognized by Automake, and makes it produce
+## rules which invoke the C++ compiler to produce a libtool object file (.lo)
+## from each source file.  Note that it is not necessary to list header files
+## which are already listed elsewhere in a _HEADERS variable assignment.
+libMolecuilderFragmentation_la_SOURCES = ${FRAGMENTATIONSOURCE}
+
+## Instruct libtool to include ABI version information in the generated shared
+## library file (.so).  The library ABI version is defined in configure.ac, so
+## that all version information is kept in one place.
+libMolecuilderFragmentation_la_LDFLAGS = -version-info $(MOLECUILDER_SO_VERSION)
+
+## The generated configuration header is installed in its own subdirectory of
+## $(libdir).  The reason for this is that the configuration information put
+## into this header file describes the target platform the installed library
+## has been built for.  Thus the file must not be installed into a location
+## intended for architecture-independent files, as defined by the Filesystem
+## Hierarchy Standard (FHS).
+## The nodist_ prefix instructs Automake to not generate rules for including
+## the listed files in the distribution on 'make dist'.  Files that are listed
+## in _HEADERS variables are normally included in the distribution, but the
+## configuration header file is generated at configure time and should not be
+## shipped with the source tarball.
+#libMolecuilderFragmentation_libincludedir = $(libdir)/MoleCuilder/include
+#nodist_libMolecuilderFragmentation_libinclude_HEADERS = $(top_builddir)/libmolecuilder_config.h
+
+## Install the generated pkg-config file (.pc) into the expected location for
+## architecture-dependent package configuration information.  Occasionally,
+## pkg-config files are also used for architecture-independent data packages,
+## in which case the correct install location would be $(datadir)/pkgconfig.
+#pkgconfigdir = $(libdir)/pkgconfig
+#pkgconfig_DATA = $(top_builddir)/MoleCuilder.pc
Index: src/Fragmentation/MatrixContainer.cpp
===================================================================
--- src/Fragmentation/MatrixContainer.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/MatrixContainer.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,525 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * MatrixContainer.cpp
+ *
+ *  Created on: Sep 15, 2011
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <cstring>
+#include <fstream>
+#include <iomanip>
+
+#include "CodePatterns/Log.hpp"
+#include "KeySetsContainer.hpp"
+
+#include "Fragmentation/helpers.hpp"
+#include "Helpers/defs.hpp"
+#include "Helpers/helpers.hpp"
+
+#include "MatrixContainer.hpp"
+
+/** Constructor of MatrixContainer class.
+ */
+MatrixContainer::MatrixContainer()
+{
+  Header.resize(1);
+  RowCounter.resize(1);
+  ColumnCounter.resize(1);
+  ColumnCounter[0] = -1;
+  MatrixCounter = 0;
+};
+
+/** Destructor of MatrixContainer class.
+ */
+MatrixContainer::~MatrixContainer()
+{}
+
+/** Either copies index matrix from another MatrixContainer or initialises with trivial mapping if NULL.
+ * This either copies the index matrix or just maps 1 to 1, 2 to 2 and so on for all fragments.
+ * \param *Matrix pointer to other MatrixContainer
+ * \return true - copy/initialisation sucessful, false - dimension false for copying
+ */
+bool MatrixContainer::InitialiseIndices(class MatrixContainer *_container)
+{
+  DoLog(0) && (Log() << Verbose(0) << "Initialising indices");
+  if (_container == NULL) {
+    DoLog(0) && (Log() << Verbose(0) << " with trivial mapping." << endl);
+    Indices.resize(MatrixCounter + 1);
+    for(int i=MatrixCounter+1;i--;) {
+      Indices[i].resize(RowCounter[i]);
+      for(int j=RowCounter[i];j--;)
+        Indices[i][j] = j;
+    }
+  } else {
+    DoLog(0) && (Log() << Verbose(0) << " from other MatrixContainer." << endl);
+    if (MatrixCounter != _container->MatrixCounter)
+      return false;
+    Indices.resize(MatrixCounter + 1);
+    for(int i=MatrixCounter+1;i--;) {
+      if (RowCounter[i] != _container->RowCounter[i])
+        return false;
+      Indices[i].resize(_container->RowCounter[i]);
+      for(int j=_container->RowCounter[i];j--;) {
+        Indices[i][j] = _container->Indices[i][j];
+        //Log() << Verbose(0) << Indices[i][j] << "\t";
+      }
+      //Log() << Verbose(0) << endl;
+    }
+  }
+  return true;
+};
+
+/** Parsing a number of matrices.
+ *    -# open the matrix file
+ *    -# skip some lines (\a skiplines)
+ *    -# scan header lines for number of columns
+ *    -# scan lines for number of rows
+ *    -# allocate matrix
+ *    -# loop over found column and row counts and parse in each entry
+ * \param &input input stream
+ * \param skiplines number of inital lines to skip
+ * \param skiplines number of inital columns to skip
+ * \param MatrixNr index number in Matrix array to parse into
+ * \return parsing successful
+ */
+bool MatrixContainer::ParseMatrix(std::istream &input, int skiplines, int skipcolumns, size_t MatrixNr)
+{
+  stringstream line;
+  string token;
+  char filename[1023];
+
+  if (input.fail()) {
+    DoeLog(1) && (eLog()<< Verbose(1) << endl << "MatrixContainer::ParseMatrix: Unable to parse istream." << endl);
+    //performCriticalExit();
+    return false;
+  }
+
+  // parse header
+  if (Header.size() <= MatrixNr)
+    Header.resize(MatrixNr);
+  Header[MatrixNr] = std::string("");
+  char dummy[1024];
+  for (int m=skiplines+1;m--;)
+    input.getline(dummy, 1023);
+  line.str(dummy);
+  for(int k=skipcolumns;k--;)
+    line >> Header[MatrixNr];
+  Log() << Verbose(0) << line.str() << endl;
+
+  // scan header for number of columns
+  if (ColumnCounter.size() <= MatrixNr)
+    ColumnCounter.resize(MatrixNr);
+  ColumnCounter[MatrixNr]=0;
+  while ( getline(line,token, '\t') ) {
+    if (token.length() > 0)
+      ColumnCounter[MatrixNr]++;
+  }
+  Log() << Verbose(0) << line.str() << endl;
+  Log() << Verbose(1) << "ColumnCounter[" << MatrixNr << "]: " << ColumnCounter[MatrixNr] << "." << endl;
+  if (ColumnCounter[MatrixNr] == 0) {
+    DoeLog(0) && (eLog()<< Verbose(0) << "ColumnCounter[" << MatrixNr << "]: " << ColumnCounter[MatrixNr] << " from ostream." << endl);
+    performCriticalExit();
+  }
+
+  // scan rest for number of rows/lines
+  if (RowCounter.size() <= MatrixNr)
+    RowCounter.resize(MatrixNr);
+  RowCounter[MatrixNr]=-1;    // counts one line too much
+  while (!input.eof()) {
+    input.getline(filename, 1023);
+    Log() << Verbose(0) << "Comparing: " << strncmp(filename,"MeanForce",9) << endl;
+    RowCounter[MatrixNr]++; // then line was not last MeanForce
+    if (strncmp(filename,"MeanForce", 9) == 0) {
+      break;
+    }
+  }
+  Log() << Verbose(1) << "RowCounter[" << MatrixNr << "]: " << RowCounter[MatrixNr] << " from input stream." << endl;
+  if (RowCounter[MatrixNr] == 0) {
+    DoeLog(0) && (eLog()<< Verbose(0) << "RowCounter[" << MatrixNr << "]: " << RowCounter[MatrixNr] << " from input stream." << endl);
+    performCriticalExit();
+  }
+
+  // allocate matrix if it's not zero dimension in one direction
+  if (Matrix.size() <= MatrixNr)
+    Matrix.resize(MatrixNr+1);
+  if ((Matrix[MatrixNr].size() <= (size_t)RowCounter[MatrixNr] + 1) && (RowCounter[MatrixNr] > -1)) {
+    Matrix[MatrixNr].resize(RowCounter[MatrixNr] + 2);
+    for(int j=0;j<=RowCounter[MatrixNr];j++) {
+      if ((Matrix[MatrixNr][j].size() <= (size_t)ColumnCounter[MatrixNr]) && (ColumnCounter[MatrixNr] > -1))
+        Matrix[MatrixNr][j].resize(ColumnCounter[MatrixNr]+1);
+      // clear
+      for(int k=0;k<=ColumnCounter[MatrixNr];k++)
+        Matrix[MatrixNr][j][k] = 0;
+    }
+  } else {
+    ELOG(1, "Matrix nr. " << MatrixNr << " has column and row count of (" << ColumnCounter[MatrixNr] << "," << RowCounter[MatrixNr] << "), could not allocate nor parse!");
+    return false;
+  }
+
+  // parse in each entry for this matrix
+  input.clear();
+  input.seekg(ios::beg);
+  for (int m=skiplines+1;m--;)
+    input.getline(dummy, 1023);    // skip header
+  line.str(dummy);
+  Log() << Verbose(0) << "Header: " << line.str() << endl;
+  for(int k=skipcolumns;k--;)  // skip columns in header too
+    line >> filename;
+  Header[MatrixNr] = line.str();
+  for(int j=0;j<RowCounter[MatrixNr];j++) {
+    input.getline(filename, 1023);
+    stringstream lines(filename);
+    Log() << Verbose(2) << "Matrix at level " << j << ":";// << filename << endl;
+    for(int k=skipcolumns;k--;)
+      lines >> filename;
+    for(int k=0;(k<ColumnCounter[MatrixNr]) && (!lines.eof());k++) {
+      lines >> Matrix[MatrixNr][j][k];
+      Log() << Verbose(1) << " " << std::setprecision(2) << Matrix[MatrixNr][j][k] << endl;
+    }
+  }
+
+  return true;
+};
+
+/** Parsing a number of matrices.
+ * -# First, count the number of matrices by counting lines in KEYSETFILE
+ * -# Then,
+ *    -# construct the fragment number
+ *    -# open the matrix file
+ *    -# skip some lines (\a skiplines)
+ *    -# scan header lines for number of columns
+ *    -# scan lines for number of rows
+ *    -# allocate matrix
+ *    -# loop over found column and row counts and parse in each entry
+ * -# Finally, allocate one additional matrix (\a MatrixCounter) containing combined or temporary values
+ * \param *name directory with files
+ * \param *prefix prefix of each matrix file
+ * \param *suffix suffix of each matrix file
+ * \param skiplines number of inital lines to skip
+ * \param skiplines number of inital columns to skip
+ * \return parsing successful
+ */
+bool MatrixContainer::ParseFragmentMatrix(const std::string name, const std::string prefix, std::string suffix, int skiplines, int skipcolumns)
+{
+  char filename[1023];
+  ifstream input;
+  char *FragmentNumber = NULL;
+  stringstream file;
+  string token;
+
+  // count the number of matrices
+  MatrixCounter = -1; // we count one too much
+  file << name << FRAGMENTPREFIX << KEYSETFILE;
+  input.open(file.str().c_str(), ios::in);
+  if (input.bad()) {
+    DoLog(0) && (Log() << Verbose(0) << endl << "MatrixContainer::ParseFragmentMatrix: Unable to open " << file.str() << ", is the directory correct?" << endl);
+    return false;
+  }
+  while (!input.eof()) {
+    input.getline(filename, 1023);
+    stringstream zeile(filename);
+    MatrixCounter++;
+  }
+  input.close();
+  DoLog(0) && (Log() << Verbose(0) << "Determined " << MatrixCounter << " fragments." << endl);
+
+  DoLog(0) && (Log() << Verbose(0) << "Parsing through each fragment and retrieving " << prefix << suffix << "." << endl);
+  Header.clear();
+  Matrix.clear();
+  RowCounter.clear();
+  ColumnCounter.clear();
+  Header.resize(MatrixCounter + 1); // one more each for the total molecule
+  Matrix.resize(MatrixCounter + 1); // one more each for the total molecule
+  RowCounter.resize(MatrixCounter + 1);
+  ColumnCounter.resize(MatrixCounter + 1);
+  for(int i=0; i < MatrixCounter;i++) {
+    // open matrix file
+    FragmentNumber = FixedDigitNumber(MatrixCounter, i);
+    file.str(" ");
+    file << name << FRAGMENTPREFIX << FragmentNumber << prefix << suffix;
+    std::ifstream input(file.str().c_str());
+    DoLog(0) &&( Log() << Verbose(0) << "Opening " << file.str() << " ... " << endl);
+    if (!ParseMatrix(input, skiplines, skipcolumns, i)) {
+      input.close();
+      return false;
+    }
+    input.close();
+    delete[](FragmentNumber);
+  }
+  return true;
+};
+
+/** Allocates and resets the memory for a number \a MCounter of matrices.
+ * \param **GivenHeader Header line for each matrix
+ * \param MCounter number of matrices
+ * \param *RCounter number of rows for each matrix
+ * \param *CCounter number of columns for each matrix
+ * \return Allocation successful
+ */
+bool MatrixContainer::AllocateMatrix(StringVector GivenHeader, int MCounter, IntVector RCounter, IntVector CCounter)
+{
+  MatrixCounter = MCounter;
+  Header.resize(MatrixCounter + 1);
+  Matrix.resize(MatrixCounter + 1); // one more each for the total molecule
+  RowCounter.resize(MatrixCounter + 1);
+  ColumnCounter.resize(MatrixCounter + 1);
+  for(int i=MatrixCounter+1;i--;) {
+    Header[i] = GivenHeader[i];
+    RowCounter[i] = RCounter[i];
+    ColumnCounter[i] = CCounter[i];
+    if (Matrix[i].size() <= RowCounter[i] + 2)
+      Matrix[i].resize(RowCounter[i] + 1);
+    for(int j=0;j<=RowCounter[i];j++)
+      if (Matrix[i][j].size() <= ColumnCounter[i]+1)
+        Matrix[i][j].resize(ColumnCounter[i]);
+    // allocation with 0 is guaranted by STL
+  }
+  return true;
+};
+
+/** Resets all values in MatrixContainer::Matrix.
+ * \return true if successful
+ */
+bool MatrixContainer::ResetMatrix()
+{
+  for(int i=MatrixCounter+1;i--;)
+    for(int j=RowCounter[i]+1;j--;)
+      for(int k=ColumnCounter[i];k--;)
+        Matrix[i][j][k] = 0.;
+   return true;
+};
+
+/** Scans all elements of MatrixContainer::Matrix for greatest absolute value.
+ * \return greatest value of MatrixContainer::Matrix
+ */
+double MatrixContainer::FindMaxValue()
+{
+  double max = Matrix[0][0][0];
+  for(int i=MatrixCounter+1;i--;)
+    for(int j=RowCounter[i]+1;j--;)
+      for(int k=ColumnCounter[i];k--;)
+        if (fabs(Matrix[i][j][k]) > max)
+          max = fabs(Matrix[i][j][k]);
+  if (fabs(max) < MYEPSILON)
+    max += MYEPSILON;
+ return max;
+};
+
+/** Scans all elements of MatrixContainer::Matrix for smallest absolute value.
+ * \return smallest value of MatrixContainer::Matrix
+ */
+double MatrixContainer::FindMinValue()
+{
+  double min = Matrix[0][0][0];
+  for(int i=MatrixCounter+1;i--;)
+    for(int j=RowCounter[i]+1;j--;)
+      for(int k=ColumnCounter[i];k--;)
+        if (fabs(Matrix[i][j][k]) < min)
+          min = fabs(Matrix[i][j][k]);
+  if (fabs(min) < MYEPSILON)
+    min += MYEPSILON;
+  return min;
+};
+
+/** Sets all values in the last of MatrixContainer::Matrix to \a value.
+ * \param value reset value
+ * \param skipcolumns skip initial columns
+ * \return true if successful
+ */
+bool MatrixContainer::SetLastMatrix(double value, int skipcolumns)
+{
+  for(int j=RowCounter[MatrixCounter]+1;j--;)
+    for(int k=skipcolumns;k<ColumnCounter[MatrixCounter];k++)
+      Matrix[MatrixCounter][j][k] = value;
+   return true;
+};
+
+/** Sets all values in the last of MatrixContainer::Matrix to \a value.
+ * \param **values matrix with each value (must have at least same dimensions!)
+ * \param skipcolumns skip initial columns
+ * \return true if successful
+ */
+bool MatrixContainer::SetLastMatrix(const MatrixArray &values, int skipcolumns)
+{
+  for(int j=RowCounter[MatrixCounter]+1;j--;)
+    for(int k=skipcolumns;k<ColumnCounter[MatrixCounter];k++)
+      Matrix[MatrixCounter][j][k] = values[j][k];
+   return true;
+};
+
+/** Sums the entries with each factor and put into last element of \a ***Matrix.
+ * Sums over "E"-terms to create the "F"-terms
+ * \param Matrix MatrixContainer with matrices (LevelCounter by *ColumnCounter) with all the energies.
+ * \param KeySets KeySetContainer with bond Order and association mapping of each fragment to an order
+ * \param Order bond order
+ * \return true if summing was successful
+ */
+bool MatrixContainer::SumSubManyBodyTerms(class MatrixContainer &MatrixValues, class KeySetsContainer &KeySets, int Order)
+{
+  // go through each order
+  for (int CurrentFragment=0;CurrentFragment<KeySets.FragmentsPerOrder[Order];CurrentFragment++) {
+    //Log() << Verbose(0) << "Current Fragment is " << CurrentFragment << "/" << KeySets.OrderSet[Order][CurrentFragment] << "." << endl;
+    // then go per order through each suborder and pick together all the terms that contain this fragment
+    for(int SubOrder=0;SubOrder<=Order;SubOrder++) { // go through all suborders up to the desired order
+      for (int j=0;j<KeySets.FragmentsPerOrder[SubOrder];j++) { // go through all possible fragments of size suborder
+        if (KeySets.Contains(KeySets.OrderSet[Order][CurrentFragment], KeySets.OrderSet[SubOrder][j])) {
+          //Log() << Verbose(0) << "Current other fragment is " << j << "/" << KeySets.OrderSet[SubOrder][j] << "." << endl;
+          // if the fragment's indices are all in the current fragment
+          for(int k=0;k<RowCounter[ KeySets.OrderSet[SubOrder][j] ];k++) { // go through all atoms in this fragment
+            int m = MatrixValues.Indices[ KeySets.OrderSet[SubOrder][j] ][k];
+            //Log() << Verbose(0) << "Current index is " << k << "/" << m << "." << endl;
+            if (m != -1) { // if it's not an added hydrogen
+              for (int l=0;l<RowCounter[ KeySets.OrderSet[Order][CurrentFragment] ];l++) { // look for the corresponding index in the current fragment
+                //Log() << Verbose(0) << "Comparing " << m << " with " << MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][l] << "." << endl;
+                if (m == MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][l]) {
+                  m = l;
+                  break;
+                }
+              }
+              //Log() << Verbose(0) << "Corresponding index in CurrentFragment is " << m << "." << endl;
+              if (m > RowCounter[ KeySets.OrderSet[Order][CurrentFragment] ]) {
+                DoeLog(0) && (eLog()<< Verbose(0) << "In fragment No. " << KeySets.OrderSet[Order][CurrentFragment]   << " current force index " << m << " is greater than " << RowCounter[ KeySets.OrderSet[Order][CurrentFragment] ] << "!" << endl);
+                performCriticalExit();
+                return false;
+              }
+              if (Order == SubOrder) { // equal order is always copy from Energies
+                for(int l=ColumnCounter[ KeySets.OrderSet[SubOrder][j] ];l--;) // then adds/subtract each column
+                  Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][m][l] += MatrixValues.Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l];
+              } else {
+                for(int l=ColumnCounter[ KeySets.OrderSet[SubOrder][j] ];l--;)
+                  Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][m][l] -= Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l];
+              }
+            }
+            //if ((ColumnCounter[ KeySets.OrderSet[SubOrder][j] ]>1) && (RowCounter[0]-1 >= 1))
+             //Log() << Verbose(0) << "Fragments[ KeySets.OrderSet[" << Order << "][" << CurrentFragment << "]=" << KeySets.OrderSet[Order][CurrentFragment] << " ][" << RowCounter[0]-1 << "][" << 1 << "] = " <<  Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][RowCounter[0]-1][1] << endl;
+          }
+        } else {
+          //Log() << Verbose(0) << "Fragment " << KeySets.OrderSet[SubOrder][j] << " is not contained in fragment " << KeySets.OrderSet[Order][CurrentFragment] << "." << endl;
+        }
+      }
+    }
+   //Log() << Verbose(0) << "Final Fragments[ KeySets.OrderSet[" << Order << "][" << CurrentFragment << "]=" << KeySets.OrderSet[Order][CurrentFragment] << " ][" << KeySets.AtomCounter[0]-1 << "][" << 1 << "] = " <<  Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][KeySets.AtomCounter[0]-1][1] << endl;
+  }
+
+  return true;
+};
+
+/** Writes the summed total fragment terms \f$F_{ij}\f$ to file.
+ * \param *name inputdir
+ * \param *prefix prefix before \a EnergySuffix
+ * \return file was written
+ */
+bool MatrixContainer::WriteTotalFragments(const std::string name, const std::string prefix)
+{
+  ofstream output;
+  char *FragmentNumber = NULL;
+
+  DoLog(0) && (Log() << Verbose(0) << "Writing fragment files." << endl);
+  for(int i=0;i<MatrixCounter;i++) {
+    stringstream line;
+    FragmentNumber = FixedDigitNumber(MatrixCounter, i);
+    line << name << FRAGMENTPREFIX << FragmentNumber << "/" << prefix;
+    delete[](FragmentNumber);
+    output.open(line.str().c_str(), ios::out);
+    if (output == NULL) {
+      DoeLog(0) && (eLog()<< Verbose(0) << "MatrixContainer::WriteTotalFragments: Unable to open output energy file " << line.str() << "!" << endl);
+      performCriticalExit();
+      return false;
+    }
+    output << Header[i] << endl;
+    for(int j=0;j<RowCounter[i];j++) {
+      for(int k=0;k<ColumnCounter[i];k++)
+        output << scientific << Matrix[i][j][k] << "\t";
+      output << endl;
+    }
+    output.close();
+  }
+  return true;
+};
+
+/** Writes the summed total values in the last matrix to file.
+ * \param *name inputdir
+ * \param *prefix prefix
+ * \param *suffix suffix
+ * \return file was written
+ */
+bool MatrixContainer::WriteLastMatrix(const std::string name, const std::string prefix, const std::string suffix)
+{
+  ofstream output;
+  stringstream line;
+
+  DoLog(0) && (Log() << Verbose(0) << "Writing matrix values of " << suffix << "." << endl);
+  line << name << prefix << suffix;
+  output.open(line.str().c_str(), ios::out);
+  if (output == NULL) {
+    DoeLog(0) && (eLog()<< Verbose(0) << "MatrixContainer::WriteLastMatrix: Unable to open output matrix file " << line.str() << "!" << endl);
+    performCriticalExit();
+    return false;
+  }
+  output << Header[MatrixCounter] << endl;
+  for(int j=0;j<RowCounter[MatrixCounter];j++) {
+    for(int k=0;k<ColumnCounter[MatrixCounter];k++)
+      output << scientific << Matrix[MatrixCounter][j][k] << "\t";
+    output << endl;
+  }
+  output.close();
+  return true;
+};
+
+/** Comparison operator for class MatrixContainer.
+ *
+ * @param other instance to compare to
+ * @return true - both instances are the same in each member variable.
+ */
+bool MatrixContainer::operator==(const MatrixContainer &other) const
+{
+  // compare matrices
+  if (Matrix != other.Matrix)
+    return false;
+  // compare Indices
+  if (Indices != other.Indices)
+    return false;
+  // compare Headers
+  if (Header != other.Header)
+    return false;
+  // compare MatrixCounter
+  if (MatrixCounter != other.MatrixCounter)
+    return false;
+  // compare RowCounter
+  if (RowCounter != other.RowCounter)
+    return false;
+  // compare ColumnCounter
+  if (ColumnCounter != other.ColumnCounter)
+    return false;
+  return true;
+}
+
+std::ostream & operator << (std::ostream &ost, const MatrixContainer &m)
+{
+  for (int i=0;i<=m.MatrixCounter;++i) {
+    ost << "Printing matrix " << i << ":" << std::endl;
+    for (int j=0;j<=m.RowCounter[i];++j) {
+      for (int k=0;k<m.ColumnCounter[i];++k) {
+        ost << m.Matrix[i][j][k] << " ";
+      }
+      ost << std::endl;
+    }
+  }
+  ost << std::endl;
+  return ost;
+}
+
Index: src/Fragmentation/MatrixContainer.hpp
===================================================================
--- src/Fragmentation/MatrixContainer.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/MatrixContainer.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,79 @@
+/*
+ * MatrixContainer.hpp
+ *
+ *  Created on: Sep 15, 2011
+ *      Author: heber
+ */
+
+#ifndef MATRIXCONTAINER_HPP_
+#define MATRIXCONTAINER_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <vector>
+
+#include "boost/serialization/vector.hpp"
+
+/** Contains a sequence of matrices parsed from file.
+ *
+ */
+class MatrixContainer {
+  public:
+    typedef std::vector<std::vector<double> > MatrixArray;
+    typedef std::vector<MatrixArray> ArrayOfMatrices;
+    typedef std::vector<std::string> StringVector;
+    typedef std::vector<int> IntVector;
+    typedef std::vector<IntVector> VectorOfIntVectors;
+
+    ArrayOfMatrices Matrix;
+    VectorOfIntVectors Indices;
+    StringVector Header;
+    int MatrixCounter;
+    IntVector RowCounter;
+    IntVector ColumnCounter;
+
+  MatrixContainer();
+  virtual ~MatrixContainer();
+
+  bool InitialiseIndices(class MatrixContainer *Matrix = NULL);
+  bool ParseMatrix(std::istream &input, int skiplines, int skipcolumns, size_t MatrixNr);
+  virtual bool ParseFragmentMatrix(const std::string name, const std::string prefix, std::string suffix, int skiplines, int skipcolumns);
+  bool AllocateMatrix(StringVector GivenHeader, int MCounter, IntVector RCounter, IntVector CCounter);
+  bool ResetMatrix();
+  double FindMinValue();
+  double FindMaxValue();
+  bool SetLastMatrix(double value, int skipcolumns);
+  bool SetLastMatrix(const MatrixArray &values, int skipcolumns);
+  //bool ParseIndices();
+  //bool SumSubValues();
+  bool SumSubManyBodyTerms(class MatrixContainer &Matrix, class KeySetsContainer &KeySets, int Order);
+  bool WriteTotalFragments(const std::string name, const std::string prefix);
+  bool WriteLastMatrix(const std::string name, const std::string prefix, const std::string suffix);
+
+  bool operator==(const MatrixContainer &other) const;
+
+  bool operator!=(const MatrixContainer &other) const {
+    return !(*this == other);
+  }
+
+private:
+  friend class boost::serialization::access;
+  // serialization
+  template<class Archive>
+  void serialize(Archive & ar, const unsigned int version)
+  {
+    ar & Matrix;
+    ar & Indices;
+    ar & Header;
+    ar & MatrixCounter;
+    ar & RowCounter;
+    ar & ColumnCounter;
+  }
+};
+
+std::ostream & operator << (std::ostream &ost, const MatrixContainer &m);
+
+#endif /* MATRIXCONTAINER_HPP_ */
Index: src/Fragmentation/analyzer.cpp
===================================================================
--- src/Fragmentation/analyzer.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/analyzer.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,581 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/** \file analyzer.cpp
+ *
+ * Takes evaluated fragments (energy and forces) and does evaluation of how sensible the BOSSANOVA
+ * approach was, e.g. in the decay of the many-body-contributions.
+ *
+ */
+
+//============================ INCLUDES ===========================
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <cstring>
+#include <sstream>
+#include <fstream>
+#include <cmath>
+
+#include "datacreator.hpp"
+#include "Element/periodentafel.hpp"
+#include "Fragmentation/defs.hpp"
+#include "Fragmentation/EnergyMatrix.hpp"
+#include "Fragmentation/ForceMatrix.hpp"
+#include "Fragmentation/helpers.hpp"
+#include "Fragmentation/HessianMatrix.hpp"
+#include "Fragmentation/KeySetsContainer.hpp"
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+
+//============================== MAIN =============================
+
+int main(int argc, char **argv)
+{
+  periodentafel *periode = NULL; // and a period table of all elements
+  EnergyMatrix Energy;
+  EnergyMatrix EnergyFragments;
+  ForceMatrix Force;
+  ForceMatrix ForceFragments;
+  HessianMatrix Hessian;
+  HessianMatrix HessianFragments;
+  EnergyMatrix Hcorrection;
+  EnergyMatrix HcorrectionFragments;
+  ForceMatrix Shielding;
+  ForceMatrix ShieldingPAS;
+  ForceMatrix Chi;
+  ForceMatrix ChiPAS;
+  EnergyMatrix Time;
+  ForceMatrix ShieldingFragments;
+  ForceMatrix ShieldingPASFragments;
+  ForceMatrix ChiFragments;
+  ForceMatrix ChiPASFragments;
+  KeySetsContainer KeySet;
+  std::ofstream output;
+  std::ofstream output2;
+  std::ofstream output3;
+  std::ofstream output4;
+  std::ifstream input;
+  std::stringstream filename;
+  time_t t = time(NULL);
+  struct tm *ts = localtime(&t);
+  char *datum = asctime(ts);
+  std::stringstream Orderxrange;
+  std::stringstream Fragmentxrange;
+  std::stringstream yrange;
+  char *dir = NULL;
+  bool NoHessian = false;
+  bool NoTime = false;
+  bool NoHCorrection = true;
+  int counter = 0;
+
+  DoLog(0) && (Log() << Verbose(0) << "ANOVA Analyzer" << endl);
+  DoLog(0) && (Log() << Verbose(0) << "==============" << endl);
+
+  // Get the command line options
+  if (argc < 4) {
+    DoLog(0) && (Log() << Verbose(0) << "Usage: " << argv[0] << " <inputdir> <prefix> <outputdir> [elementsdb]" << endl);
+    DoLog(0) && (Log() << Verbose(0) << "<inputdir>\ttherein the output of a molecuilder fragmentation is expected, each fragment with a subdir containing an energy.all and a forces.all file." << endl);
+    DoLog(0) && (Log() << Verbose(0) << "<prefix>\tprefix of energy and forces file." << endl);
+    DoLog(0) && (Log() << Verbose(0) << "<outputdir>\tcreated plotfiles and datafiles are placed into this directory " << endl);
+    DoLog(0) && (Log() << Verbose(0) << "[elementsdb]\tpath to elements database, needed for shieldings." << endl);
+    return 1;
+  } else {
+    dir = new char[strlen(argv[2]) + 2];
+    strcpy(dir, "/");
+    strcat(dir, argv[2]);
+  }
+
+  if (argc > 4) {
+    DoLog(0) && (Log() << Verbose(0) << "Loading periodentafel." << endl);
+    periode = new periodentafel;
+    periode->LoadPeriodentafel(argv[4]);
+  }
+
+  // Test the given directory
+  if (!TestParams(argc, argv))
+    return 1;
+
+  // +++++++++++++++++ PARSING +++++++++++++++++++++++++++++++
+
+  // ------------- Parse through all Fragment subdirs --------
+  if (!Energy.ParseFragmentMatrix(argv[1], dir, EnergySuffix,0,0)) return 1;
+  if (!Hcorrection.ParseFragmentMatrix(argv[1], "", HCORRECTIONSUFFIX,0,0)) {
+    NoHCorrection = true;
+    DoeLog(2) && (eLog()<< Verbose(2) << "No HCorrection file found, skipping these." << endl);
+  }
+  
+  if (!Force.ParseFragmentMatrix(argv[1], dir, ForcesSuffix,0,0)) return 1;
+  if (!Hessian.ParseFragmentMatrix(argv[1], dir, HessianSuffix,0,0)) {
+    NoHessian = true;
+    DoeLog(2) && (eLog()<< Verbose(2) << "No Hessian file found, skipping these." << endl);
+  }
+  if (!Time.ParseFragmentMatrix(argv[1], dir, TimeSuffix, 10,1)) {
+    NoTime = true;
+    DoeLog(2) && (eLog()<< Verbose(2) << "No speed file found, skipping these." << endl);
+  }
+  if (periode != NULL) { // also look for PAS values
+    if (!Shielding.ParseFragmentMatrix(argv[1], dir, ShieldingSuffix, 1, 0)) return 1;
+    if (!ShieldingPAS.ParseFragmentMatrix(argv[1], dir, ShieldingPASSuffix, 1, 0)) return 1;
+    if (!Chi.ParseFragmentMatrix(argv[1], dir, ChiSuffix, 1, 0)) return 1;
+    if (!ChiPAS.ParseFragmentMatrix(argv[1], dir, ChiPASSuffix, 1, 0)) return 1;
+  }
+
+  // ---------- Parse the TE Factors into an array -----------------
+  if (!Energy.ParseIndices()) return 1;
+  if (!NoHCorrection) Hcorrection.ParseIndices();
+
+  // ---------- Parse the Force indices into an array ---------------
+  if (!Force.ParseIndices(argv[1])) return 1;
+  if (!ForceFragments.AllocateMatrix(Force.Header, Force.MatrixCounter, Force.RowCounter, Force.ColumnCounter)) return 1;
+  if (!ForceFragments.InitialiseIndices((class MatrixContainer *)&Force)) return 1;
+
+  // ---------- Parse hessian indices into an array -----------------
+  if (!NoHessian) {
+    if (!Hessian.InitialiseIndices((class MatrixContainer *)&Force)) return 1;
+    if (!HessianFragments.AllocateMatrix(Hessian.Header, Hessian.MatrixCounter, Hessian.RowCounter, Hessian.ColumnCounter)) return 1;
+    if (!HessianFragments.InitialiseIndices((class MatrixContainer *)&Force)) return 1;
+  }
+
+  // ---------- Parse the shielding indices into an array ---------------
+  if (periode != NULL) { // also look for PAS values
+    if(!Shielding.ParseIndices(argv[1])) return 1;
+    if(!ShieldingPAS.ParseIndices(argv[1])) return 1;
+    if (!ShieldingFragments.AllocateMatrix(Shielding.Header, Shielding.MatrixCounter, Shielding.RowCounter, Shielding.ColumnCounter)) return 1;
+    if (!ShieldingPASFragments.AllocateMatrix(ShieldingPAS.Header, ShieldingPAS.MatrixCounter, ShieldingPAS.RowCounter, ShieldingPAS.ColumnCounter)) return 1;
+    if(!ShieldingFragments.ParseIndices(argv[1])) return 1;
+    if(!ShieldingPASFragments.ParseIndices(argv[1])) return 1;
+    if(!Chi.ParseIndices(argv[1])) return 1;
+    if(!ChiPAS.ParseIndices(argv[1])) return 1;
+    if (!ChiFragments.AllocateMatrix(Chi.Header, Chi.MatrixCounter, Chi.RowCounter, Chi.ColumnCounter)) return 1;
+    if (!ChiPASFragments.AllocateMatrix(ChiPAS.Header, ChiPAS.MatrixCounter, ChiPAS.RowCounter, ChiPAS.ColumnCounter)) return 1;
+    if(!ChiFragments.ParseIndices(argv[1])) return 1;
+    if(!ChiPASFragments.ParseIndices(argv[1])) return 1;
+  }
+
+  // ---------- Parse the KeySets into an array ---------------
+  if (!KeySet.ParseKeySets(argv[1], Force.RowCounter, Force.MatrixCounter)) return 1;
+  if (!KeySet.ParseManyBodyTerms()) return 1;
+
+  // ---------- Parse fragment files created by 'joiner' into an array -------------
+  if (!EnergyFragments.ParseFragmentMatrix(argv[1], dir, EnergyFragmentSuffix,0,0)) return 1;
+  if (!NoHCorrection) 
+    HcorrectionFragments.ParseFragmentMatrix(argv[1], dir, HcorrectionFragmentSuffix,0,0);
+  if (!ForceFragments.ParseFragmentMatrix(argv[1], dir, ForceFragmentSuffix,0,0)) return 1;
+  if (!NoHessian)
+    if (!HessianFragments.ParseFragmentMatrix(argv[1], dir, HessianFragmentSuffix,0,0)) return 1;
+  if (periode != NULL) { // also look for PAS values
+    if (!ShieldingFragments.ParseFragmentMatrix(argv[1], dir, ShieldingFragmentSuffix, 1, 0)) return 1;
+    if (!ShieldingPASFragments.ParseFragmentMatrix(argv[1], dir, ShieldingPASFragmentSuffix, 1, 0)) return 1;
+    if (!ChiFragments.ParseFragmentMatrix(argv[1], dir, ChiFragmentSuffix, 1, 0)) return 1;
+    if (!ChiPASFragments.ParseFragmentMatrix(argv[1], dir, ChiPASFragmentSuffix, 1, 0)) return 1;
+  }
+
+  // +++++++++++++++ TESTING ++++++++++++++++++++++++++++++
+
+  // print energy and forces to file
+  filename.str("");
+  filename << argv[3] << "/" << "energy-forces.all";
+  output.open(filename.str().c_str(), ios::out);
+  output << endl << "Total Energy" << endl << "==============" << endl << Energy.Header[Energy.MatrixCounter] << endl;
+  for(int j=0;j<Energy.RowCounter[Energy.MatrixCounter];j++) {
+    for(int k=0;k<Energy.ColumnCounter[Energy.MatrixCounter];k++)
+      output << scientific << Energy.Matrix[ Energy.MatrixCounter ][j][k] << "\t";
+    output << endl;
+  }
+  output << endl;
+  
+  output << endl << "Total Forces" << endl << "===============" << endl << Force.Header[Force.MatrixCounter] << endl;
+  for(int j=0;j<Force.RowCounter[Force.MatrixCounter];j++) {
+    for(int k=0;k<Force.ColumnCounter[Force.MatrixCounter];k++)
+      output << scientific << Force.Matrix[ Force.MatrixCounter ][j][k] << "\t";
+    output << endl;
+  }
+  output << endl;
+
+  if (!NoHessian) {
+    output << endl << "Total Hessian" << endl << "===============" << endl << Hessian.Header[Hessian.MatrixCounter] << endl;
+    for(int j=0;j<Hessian.RowCounter[Hessian.MatrixCounter];j++) {
+      for(int k=0;k<Hessian.ColumnCounter[Hessian.MatrixCounter];k++)
+        output << scientific << Hessian.Matrix[ Hessian.MatrixCounter ][j][k] << "\t";
+      output << endl;
+    }
+    output << endl;
+  }
+
+  if (periode != NULL) { // also look for PAS values
+    output << endl << "Total Shieldings" << endl << "===============" << endl << Shielding.Header[Hessian.MatrixCounter] << endl;
+    for(int j=0;j<Shielding.RowCounter[Shielding.MatrixCounter];j++) {
+      for(int k=0;k<Shielding.ColumnCounter[Shielding.MatrixCounter];k++)
+        output << scientific << Shielding.Matrix[ Shielding.MatrixCounter ][j][k] << "\t";
+      output << endl;
+    }
+    output << endl;
+  
+    output << endl << "Total Shieldings PAS" << endl << "===============" << endl << ShieldingPAS.Header[ShieldingPAS.MatrixCounter] << endl;
+    for(int j=0;j<ShieldingPAS.RowCounter[ShieldingPAS.MatrixCounter];j++) {
+      for(int k=0;k<ShieldingPAS.ColumnCounter[ShieldingPAS.MatrixCounter];k++)
+        output << scientific << ShieldingPAS.Matrix[ ShieldingPAS.MatrixCounter ][j][k] << "\t";
+      output << endl;
+    }
+    output << endl;
+
+    output << endl << "Total Chis" << endl << "===============" << endl << Chi.Header[Chi.MatrixCounter] << endl;
+    for(int j=0;j<Chi.RowCounter[Chi.MatrixCounter];j++) {
+      for(int k=0;k<Chi.ColumnCounter[Chi.MatrixCounter];k++)
+        output << scientific << Chi.Matrix[ Chi.MatrixCounter ][j][k] << "\t";
+      output << endl;
+    }
+    output << endl;
+  
+    output << endl << "Total Chis PAS" << endl << "===============" << endl << ChiPAS.Header[ChiPAS.MatrixCounter] << endl;
+    for(int j=0;j<ChiPAS.RowCounter[ChiPAS.MatrixCounter];j++) {
+      for(int k=0;k<ChiPAS.ColumnCounter[ChiPAS.MatrixCounter];k++)
+        output << scientific << ChiPAS.Matrix[ ChiPAS.MatrixCounter ][j][k] << "\t";
+      output << endl;
+    }
+    output << endl;
+  }
+  
+  if (!NoTime) {
+    output << endl << "Total Times" << endl << "===============" << endl << Time.Header[Time.MatrixCounter] << endl;
+    for(int j=0;j<Time.RowCounter[Time.MatrixCounter];j++) {
+      for(int k=0;k<Time.ColumnCounter[Time.MatrixCounter];k++) {
+        output << scientific << Time.Matrix[ Time.MatrixCounter ][j][k] << "\t";
+      }
+      output << endl;
+    }
+    output << endl;
+  }
+  output.close();
+  if (!NoTime)
+    for(int k=0;k<Time.ColumnCounter[Time.MatrixCounter];k++)
+      Time.Matrix[ Time.MatrixCounter ][ Time.RowCounter[Time.MatrixCounter] ][k] = Time.Matrix[ Time.MatrixCounter ][Time.RowCounter[Time.MatrixCounter]-1][k];
+
+  // +++++++++++++++ ANALYZING ++++++++++++++++++++++++++++++
+
+  DoLog(0) && (Log() << Verbose(0) << "Analyzing ..." << endl);
+
+  // ======================================= Creating the data files ==============================================================
+
+  // +++++++++++++++++++++++++++++++++++++++ Plotting Simtime vs Bond Order
+  // +++++++++++++++++++++++++++++++++++++++ Plotting Delta Simtime vs Bond Order
+  if (!NoTime) {
+    if (!OpenOutputFile(output, argv[3], "SimTime-Order.dat" )) return false;
+    if (!OpenOutputFile(output2, argv[3], "DeltaSimTime-Order.dat" )) return false;
+    for(int j=Time.RowCounter[Time.MatrixCounter];j--;)
+      for(int k=Time.ColumnCounter[Time.MatrixCounter];k--;) {
+        Time.Matrix[ Time.MatrixCounter ][j][k] = 0.;
+      }
+    counter = 0;
+    output << "#Order\tFrag.No.\t" << Time.Header[Time.MatrixCounter] << endl;
+    output2 << "#Order\tFrag.No.\t" << Time.Header[Time.MatrixCounter] << endl;
+    for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
+      for(int i=KeySet.FragmentsPerOrder[BondOrder];i--;)
+        for(int j=Time.RowCounter[Time.MatrixCounter];j--;)
+          for(int k=Time.ColumnCounter[Time.MatrixCounter];k--;) {
+            Time.Matrix[ Time.MatrixCounter ][j][k] += Time.Matrix[ KeySet.OrderSet[BondOrder][i] ][j][k];
+          }
+      counter += KeySet.FragmentsPerOrder[BondOrder];
+      output << BondOrder+1 << "\t" << counter;
+      output2 << BondOrder+1 << "\t" << counter;
+      for(int k=0;k<Time.ColumnCounter[Time.MatrixCounter];k++) {
+        output << "\t" << scientific << Time.Matrix[ Time.MatrixCounter ][ Time.RowCounter[Time.MatrixCounter]-1 ][k];
+        if (fabs(Time.Matrix[ Time.MatrixCounter ][ Time.RowCounter[Time.MatrixCounter] ][k]) > MYEPSILON)
+          output2 << "\t" << scientific << Time.Matrix[ Time.MatrixCounter ][ Time.RowCounter[Time.MatrixCounter]-1 ][k] / Time.Matrix[ Time.MatrixCounter ][ Time.RowCounter[Time.MatrixCounter] ][k];
+        else
+          output2 << "\t" << scientific << Time.Matrix[ Time.MatrixCounter ][ Time.RowCounter[Time.MatrixCounter]-1 ][k];
+      }
+      output << endl;
+      output2 << endl;
+    }
+    output.close();
+    output2.close();
+  }
+
+  if (!NoHessian) {
+    // +++++++++++++++++++++++++++++++++++++++ Plotting deviation in hessian to full QM
+    if (!CreateDataDeltaHessianOrderPerAtom(Hessian, HessianFragments, KeySet, argv[3], "DeltaHessian_xx-Order", "Plot of error between approximated hessian and full hessian versus the Bond Order", datum)) return 1;
+
+    if (!CreateDataDeltaFrobeniusOrderPerAtom(Hessian, HessianFragments, KeySet, argv[3], "DeltaFrobeniusHessian_xx-Order", "Plot of error between approximated hessian and full hessian in the frobenius norm versus the Bond Order", datum)) return 1;
+
+    // ++++++++++++++++++++++++++++++++++++++Plotting Hessian vs. Order
+    if (!CreateDataHessianOrderPerAtom(HessianFragments, KeySet, argv[3], "Hessian_xx-Order", "Plot of approximated hessian versus the Bond Order", datum)) return 1;
+    if (!AppendOutputFile(output, argv[3], "Hessian_xx-Order.dat" )) return false;
+    output << endl << "# Full" << endl;
+    for(int j=0;j<Hessian.RowCounter[Hessian.MatrixCounter];j++) {
+      output << j << "\t";
+      for(int k=0;k<Hessian.ColumnCounter[Force.MatrixCounter];k++)
+        output << scientific <<  Hessian.Matrix[ Hessian.MatrixCounter ][j][k] << "\t";
+      output << endl;
+    }
+    output.close();
+  }
+
+  // +++++++++++++++++++++++++++++++++++++++ Plotting shieldings
+  if (periode != NULL) { // also look for PAS values
+    if (!CreateDataDeltaForcesOrderPerAtom(ShieldingPAS, ShieldingPASFragments, KeySet, argv[3], "DeltaShieldingsPAS-Order", "Plot of error between approximated shieldings and full shieldings versus the Bond Order", datum)) return 1;
+    if (!CreateDataForcesOrderPerAtom(ShieldingPASFragments, KeySet, argv[3], "ShieldingsPAS-Order", "Plot of approximated shieldings versus the Bond Order", datum)) return 1;
+    if (!AppendOutputFile(output, argv[3], "ShieldingsPAS-Order.dat" )) return false;
+    output << endl << "# Full" << endl;
+    for(int j=0;j<ShieldingPAS.RowCounter[ShieldingPAS.MatrixCounter];j++) {
+      output << j << "\t";
+      for(int k=0;k<ShieldingPAS.ColumnCounter[ShieldingPAS.MatrixCounter];k++)
+        output << scientific <<  ShieldingPAS.Matrix[ ShieldingPAS.MatrixCounter ][j][k] << "\t"; //*(((k>1) && (k<6))? 1.e6 : 1.) << "\t";
+      output << endl;
+    }
+    output.close();
+    if (!CreateDataDeltaForcesOrderPerAtom(ChiPAS, ChiPASFragments, KeySet, argv[3], "DeltaChisPAS-Order", "Plot of error between approximated Chis and full Chis versus the Bond Order", datum)) return 1;
+    if (!CreateDataForcesOrderPerAtom(ChiPASFragments, KeySet, argv[3], "ChisPAS-Order", "Plot of approximated Chis versus the Bond Order", datum)) return 1;
+    if (!AppendOutputFile(output, argv[3], "ChisPAS-Order.dat" )) return false;
+    output << endl << "# Full" << endl;
+    for(int j=0;j<ChiPAS.RowCounter[ChiPAS.MatrixCounter];j++) {
+      output << j << "\t";
+      for(int k=0;k<ChiPAS.ColumnCounter[ChiPAS.MatrixCounter];k++)
+        output << scientific <<  ChiPAS.Matrix[ ChiPAS.MatrixCounter ][j][k] << "\t"; //*(((k>1) && (k<6))? 1.e6 : 1.) << "\t";
+      output << endl;
+    }
+    output.close();
+  }
+
+
+  // +++++++++++++++++++++++++++++++++++++++ Plotting deviation in energy to full QM
+  if (!CreateDataDeltaEnergyOrder(Energy, EnergyFragments, KeySet, argv[3], "DeltaEnergies-Order", "Plot of error between approximated and full energies energies versus the Bond Order", datum)) return 1;
+
+  // +++++++++++++++++++++++++++++++++++Plotting Energies vs. Order
+  if (!CreateDataEnergyOrder(EnergyFragments, KeySet, argv[3], "Energies-Order", "Plot of approximated energies versus the Bond Order", datum)) return 1;
+
+  // +++++++++++++++++++++++++++++++++++++++ Plotting deviation in forces to full QM
+  if (!CreateDataDeltaForcesOrderPerAtom(Force, ForceFragments, KeySet, argv[3], "DeltaForces-Order", "Plot of error between approximated forces and full forces versus the Bond Order", datum)) return 1;
+
+  // min force
+  if (!CreateDataDeltaForcesOrder(Force, ForceFragments, KeySet, argv[3], "DeltaMinForces-Order", "Plot of min error between approximated forces and full forces versus the Bond Order", datum, CreateMinimumForce)) return 1;
+
+  // mean force
+  if (!CreateDataDeltaForcesOrder(Force, ForceFragments, KeySet, argv[3], "DeltaMeanForces-Order", "Plot of mean error between approximated forces and full forces versus the Bond Order", datum, CreateMeanForce)) return 1;
+
+  // max force
+  if (!CreateDataDeltaForcesOrder(Force, ForceFragments, KeySet, argv[3], "DeltaMaxForces-Order", "Plot of max error between approximated forces and full forces versus the Bond Order", datum, CreateMaximumForce)) return 1;
+
+  // ++++++++++++++++++++++++++++++++++++++Plotting Forces vs. Order
+  if (!CreateDataForcesOrderPerAtom(ForceFragments, KeySet, argv[3], "Forces-Order", "Plot of approximated forces versus the Bond Order", datum)) return 1;
+  if (!AppendOutputFile(output, argv[3], "Forces-Order.dat" )) return false;
+  output << endl << "# Full" << endl;
+  for(int j=0;j<Force.RowCounter[Force.MatrixCounter];j++) {
+    output << j << "\t";
+    for(int k=0;k<Force.ColumnCounter[Force.MatrixCounter];k++)
+      output << scientific <<  Force.Matrix[ Force.MatrixCounter ][j][k] << "\t";
+    output << endl;
+  }
+  output.close();
+  // min force
+  if (!CreateDataForcesOrder(ForceFragments, KeySet, argv[3], "MinForces-Order", "Plot of min approximated forces versus the Bond Order", datum, CreateMinimumForce)) return 1;
+
+  // mean force
+  if (!CreateDataForcesOrder(ForceFragments, KeySet, argv[3], "MeanForces-Order", "Plot of mean approximated forces versus the Bond Order", datum, CreateMeanForce)) return 1;
+
+  // max force
+  if (!CreateDataForcesOrder(ForceFragments, KeySet, argv[3], "MaxForces-Order", "Plot of max approximated forces versus the Bond Order", datum, CreateMaximumForce)) return 1;
+
+  // ++++++++++++++++++++++++++++++++++++++Plotting vector sum (should be 0) vs. bond order
+  if (!CreateDataForcesOrder(ForceFragments, KeySet, argv[3], "VectorSum-Order", "Plot of vector sum of the approximated forces versus the Bond Order", datum, CreateVectorSumForce)) return 1;
+
+  // +++++++++++++++++++++++++++++++Plotting energyfragments vs. order
+  if (!CreateDataFragment(EnergyFragments, KeySet, argv[3], "Energies-Fragment", "Plot of fragment energy versus the Fragment No", datum, CreateEnergy)) return 1;
+  if (!CreateDataFragment(EnergyFragments, KeySet, argv[3], "Energies-FragmentOrder", "Plot of fragment energy of each Fragment No vs. Bond Order", datum, CreateEnergy)) return 1;
+  if (!CreateDataFragmentOrder(EnergyFragments, KeySet, argv[3], "MaxEnergies-FragmentOrder", "Plot of maximum of fragment energy vs. Bond Order", datum, CreateMaxFragmentOrder)) return 1;
+  if (!CreateDataFragmentOrder(EnergyFragments, KeySet, argv[3], "MinEnergies-FragmentOrder", "Plot of minimum of fragment energy vs. Bond Order", datum, CreateMinFragmentOrder)) return 1;
+
+  // +++++++++++++++++++++++++++++++Ploting min/mean/max forces for each fragment
+  // min force
+  if (!CreateDataFragment(ForceFragments, KeySet, argv[3], "MinForces-Fragment", "Plot of min approximated forces versus the Fragment No", datum, CreateMinimumForce)) return 1;
+
+  // mean force
+  if (!CreateDataFragment(ForceFragments, KeySet, argv[3], "MeanForces-Fragment", "Plot of mean approximated forces versus the Fragment No", datum, CreateMeanForce)) return 1;
+
+  // max force
+  if (!CreateDataFragment(ForceFragments, KeySet, argv[3], "MaxForces-Fragment", "Plot of max approximated forces versus the Fragment No", datum, CreateMaximumForce)) return 1;
+
+  // +++++++++++++++++++++++++++++++Ploting min/mean/max forces for each fragment per order
+  // min force
+  if (!CreateDataFragment(ForceFragments, KeySet, argv[3], "MinForces-FragmentOrder", "Plot of min approximated forces of each Fragment No vs. Bond Order", datum, CreateMinimumForce)) return 1;
+
+  // mean force
+  if (!CreateDataFragment(ForceFragments, KeySet, argv[3], "MeanForces-FragmentOrder", "Plot of mean approximated forces of each Fragment No vs. Bond Order", datum, CreateMeanForce)) return 1;
+
+  // max force
+  if (!CreateDataFragment(ForceFragments, KeySet, argv[3], "MaxForces-FragmentOrder", "Plot of max approximated forces of each Fragment No vs. Bond Order", datum, CreateMaximumForce)) return 1;
+
+  // ======================================= Creating the plot files ==============================================================
+
+  Orderxrange << "[1:" << KeySet.Order << "]";
+  Fragmentxrange << "[0:" << KeySet.FragmentCounter+1 << "]";
+  yrange.str("[1e-8:1e+1]");
+  
+  if (!NoTime) {
+    // +++++++++++++++++++++++++++++++++++++++ Plotting Simtime vs Bond Order
+    if (!CreatePlotOrder(Time, KeySet, argv[3], "SimTime-Order", 1, "below", "y", "",  1, 1, "bond order k", "Evaluation time [s]", Orderxrange.str().c_str(), "", "1" , "with linespoints", EnergyPlotLine)) return 1;
+  }
+  
+  // +++++++++++++++++++++++++++++++++++++++ Plotting deviation in energy to full QM
+  if (!CreatePlotOrder(Energy, KeySet, argv[3], "DeltaEnergies-Order", 1, "outside", "y", "",  1, 1, "bond order k", "absolute error in energy [Ht]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with linespoints", AbsEnergyPlotLine)) return 1;
+
+  // +++++++++++++++++++++++++++++++++++Plotting Energies vs. Order
+  if (!CreatePlotOrder(Energy, KeySet, argv[3], "Energies-Order", 1, "outside", "", "",  1, 1, "bond order k", "approximate energy [Ht]", Orderxrange.str().c_str(), "", "1" , "with linespoints", EnergyPlotLine)) return 1;
+
+  // +++++++++++++++++++++++++++++++++++++++ Plotting deviation in forces to full QM
+  yrange.str("[1e-8:1e+0]");
+  // min force
+  if (!CreatePlotOrder(Force, KeySet, argv[3], "DeltaMinForces-Order", 2, "top right", "y", "",  1, 1, "bond order k", "absolute error in min force [Ht/a.u.]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with linespoints", ForceMagnitudePlotLine)) return 1;
+
+  // mean force
+  if (!CreatePlotOrder(Force, KeySet, argv[3], "DeltaMeanForces-Order", 2, "top right", "y", "",  1, 1, "bond order k", "absolute error in mean force [Ht/a.u.]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with linespoints", AbsFirstForceValuePlotLine)) return 1;
+
+  // max force
+  if (!CreatePlotOrder(Force, KeySet, argv[3], "DeltaMaxForces-Order", 2, "top right", "y", "",  1, 1, "bond order k", "absolute error in max force [Ht/a.u.]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with linespoints", ForceMagnitudePlotLine)) return 1;
+
+  // min/mean/max comparison for total force
+  if(!OpenOutputFile(output, argv[3], "DeltaMinMeanMaxTotalForce-Order.pyx")) return 1;
+  CreatePlotHeader(output, "DeltaMinMeanMaxTotalForce-Order", 1, "bottom left", "y", NULL,  1, 1, "bond order k", "absolute error in total forces [Ht/a.u.]");
+  output << "plot " << Orderxrange.str().c_str() << " [1e-8:1e+0] \\" << endl;
+  output << "'DeltaMinForces-Order.dat' title 'minimum' using 1:(sqrt($" << 8 << "*$" << 8 << "+$" << 8+1 << "*$" << 8+1 << "+$" << 8+2 << "*$" << 8+2 << ")) with linespoints, \\" << endl;
+  output << "'DeltaMeanForces-Order.dat' title 'mean' using 1:(abs($" << 8 << ")) with linespoints, \\" << endl;
+  output << "'DeltaMaxForces-Order.dat' title 'maximum' using 1:(sqrt($" << 8 << "*$" << 8 << "+$" << 8+1 << "*$" << 8+1 << "+$" << 8+2 << "*$" << 8+2 << ")) with linespoints" << endl;
+  output.close();
+
+  // ++++++++++++++++++++++++++++++++++++++Plotting Forces vs. Order
+  // min force
+  if (!CreatePlotOrder(Force, KeySet, argv[3], "MinForces-Order", 2, "bottom right", "y", "",  1, 1, "bond order k", "absolute approximated min force [Ht/a.u.]", Orderxrange.str().c_str(), "", "1" , "with linespoints", ForceMagnitudePlotLine)) return 1;
+
+  // mean force
+  if (!CreatePlotOrder(Force, KeySet, argv[3], "MeanForces-Order", 2, "bottom right", "y", "",  1, 1, "bond order k", "absolute approximated mean force [Ht/a.u.]", Orderxrange.str().c_str(), "", "1" , "with linespoints", AbsFirstForceValuePlotLine)) return 1;
+
+  // max force
+  if (!CreatePlotOrder(Force, KeySet, argv[3], "MaxForces-Order", 2, "bottom right", "y", "",  1, 1, "bond order k", "absolute approximated max force [Ht/a.u.]", Orderxrange.str().c_str(), "", "1" , "with linespoints", ForceMagnitudePlotLine)) return 1;
+
+  // min/mean/max comparison for total force
+  if(!OpenOutputFile(output, argv[3],"MinMeanMaxTotalForce-Order.pyx")) return 1;
+  CreatePlotHeader(output, "MinMeanMaxTotalForce-Order", 1, "bottom left", "y", NULL, 1, 1, "bond order k", "absolute total force [Ht/a.u.]");
+  output << "plot "<< Orderxrange.str().c_str() << " [1e-8:1e+0] \\" << endl;
+  output << "'MinForces-Order.dat' title 'minimum' using 1:(sqrt($" << 8 << "*$" << 8 << "+$" << 8+1 << "*$" << 8+1 << "+$" << 8+2 << "*$" << 8+2 << ")) with linespoints, \\" << endl;
+  output << "'MeanForces-Order.dat' title 'mean' using 1:(abs($" << 8 << ")) with linespoints, \\" << endl;
+  output << "'MaxForces-Order.dat' title 'maximum' using 1:(sqrt($" << 8 << "*$" << 8 << "+$" << 8+1 << "*$" << 8+1 << "+$" << 8+2 << "*$" << 8+2 << ")) with linespoints" << endl;
+  output.close();
+
+  // ++++++++++++++++++++++++++++++++++++++Plotting vector sum vs. Order
+
+  if (!CreatePlotOrder(Force, KeySet, argv[3], "VectorSum-Order", 2, "bottom right", "y" ,"", 1, 1, "bond order k", "vector sum of approximated forces [Ht/a.u.]", Orderxrange.str().c_str(), "", "1" , "with linespoints", ForceMagnitudePlotLine)) return 1;
+
+  // +++++++++++++++++++++++++++++++Plotting energyfragments vs. order
+  yrange.str("");
+  yrange << "[" << EnergyFragments.FindMinValue() << ":" << EnergyFragments.FindMaxValue() << "]";
+  if (!CreatePlotOrder(EnergyFragments, KeySet, argv[3], "Energies-Fragment", 5, "below", "y", "", 1, 5, "fragment number", "Energies of each fragment [Ht]", Fragmentxrange.str().c_str(), yrange.str().c_str(), "2" , "with points", AbsEnergyPlotLine)) return 1;
+  if (!CreatePlotOrder(EnergyFragments, KeySet, argv[3], "Energies-FragmentOrder", 5, "below", "y", "", 1, 1, "bond order", "Energies of each fragment [Ht]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with points", AbsEnergyPlotLine)) return 1;
+  if (!CreatePlotOrder(EnergyFragments, KeySet, argv[3], "MaxEnergies-FragmentOrder", 5, "below", "y", "", 1, 1, "bond order", "Maximum fragment energy [Ht]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with linespoints", AbsEnergyPlotLine)) return 1;
+  if (!CreatePlotOrder(EnergyFragments, KeySet, argv[3], "MinEnergies-FragmentOrder", 5, "below", "y", "", 1, 1, "bond order", "Minimum fragment energy [Ht]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with linespoints", AbsEnergyPlotLine)) return 1;
+
+  // +++++++++++++++++++++++++++++++=Ploting min/mean/max forces for each fragment
+  yrange.str("");
+  yrange << "[" << ForceFragments.FindMinValue() << ":" << ForceFragments.FindMaxValue()<< "]";
+  // min
+  if (!CreatePlotOrder(ForceFragments, KeySet, argv[3], "MinForces-Fragment", 5, "below", "y", "set boxwidth 0.2", 1, 5, "fragment number", "minimum of approximated forces [Ht/a.u.]", Fragmentxrange.str().c_str(), yrange.str().c_str(), "2" , "with boxes fillcolor", BoxesForcePlotLine)) return 1;
+
+  // mean
+  if (!CreatePlotOrder(ForceFragments, KeySet, argv[3], "MeanForces-Fragment", 5, "below", "y", "set boxwidth 0.2", 1, 5, "fragment number", "mean of approximated forces [Ht/a.u.]", Fragmentxrange.str().c_str(), yrange.str().c_str(), "2" , "with boxes fillcolor", BoxesFirstForceValuePlotLine)) return 1;
+
+  // max
+  if (!CreatePlotOrder(ForceFragments, KeySet, argv[3], "MaxForces-Fragment", 5, "below", "y", "set boxwidth 0.2", 1, 5, "fragment number", "maximum of approximated forces [Ht/a.u.]", Fragmentxrange.str().c_str(), yrange.str().c_str(), "2" , "with boxes fillcolor", BoxesForcePlotLine)) return 1;
+
+  // +++++++++++++++++++++++++++++++=Ploting min/mean/max forces for each fragment per bond order
+  // min
+  if (!CreatePlotOrder(ForceFragments, KeySet, argv[3], "MinForces-FragmentOrder", 5, "below", "y", "set boxwidth 0.2", 1, 1, "bond order", "minimum of approximated forces [Ht/a.u.]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with boxes fillcolor", BoxesForcePlotLine)) return 1;
+
+  // mean
+  if (!CreatePlotOrder(ForceFragments, KeySet, argv[3], "MeanForces-FragmentOrder", 5, "below", "y", "set boxwidth 0.2", 1, 1, "bond order", "mean of approximated forces [Ht/a.u.]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with boxes fillcolor", BoxesFirstForceValuePlotLine)) return 1;
+
+  // max
+  if (!CreatePlotOrder(ForceFragments, KeySet, argv[3], "MaxForces-FragmentOrder", 5, "below", "y", "set boxwidth 0.2", 1, 1, "bond order", "maximum of approximated forces [Ht/a.u.]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with boxes fillcolor", BoxesForcePlotLine)) return 1;
+
+  // +++++++++++++++++++++++++++++++=Ploting approximated and true shielding for each atom
+  if (periode != NULL) { // also look for PAS values
+    if(!OpenOutputFile(output, argv[3], "ShieldingsPAS-Order.pyx")) return 1;
+    if(!OpenOutputFile(output2, argv[3], "DeltaShieldingsPAS-Order.pyx")) return 1;
+    CreatePlotHeader(output, "ShieldingsPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical shielding value [ppm]");
+    CreatePlotHeader(output2, "DeltaShieldingsPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical shielding value [ppm]");
+    double step=0.8/KeySet.Order;
+    output << "set boxwidth " << step << endl;
+    output << "plot [0:" << ShieldingPAS.RowCounter[ShieldingPAS.MatrixCounter]+10 << "]\\" << endl;
+    output2 << "plot [0:" << ShieldingPAS.RowCounter[ShieldingPAS.MatrixCounter]+10 << "]\\" << endl;
+    for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
+      output << "'ShieldingsPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1+" << step*(double)BondOrder << "):7 with boxes, \\" << endl;
+      output2 << "'DeltaShieldingsPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1):7 with linespoints";
+      if (BondOrder-1 != KeySet.Order)
+        output2 << ", \\" << endl;
+    }
+    output << "'ShieldingsPAS-Order.dat' index " << KeySet.Order << " title 'Full' using ($1+" << step*(double)KeySet.Order << "):7 with boxes" << endl;
+    output2.close();  
+
+    if(!OpenOutputFile(output, argv[3], "ChisPAS-Order.pyx")) return 1;
+    if(!OpenOutputFile(output2, argv[3], "DeltaChisPAS-Order.pyx")) return 1;
+    CreatePlotHeader(output, "ChisPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical Chi value [ppm]");
+    CreatePlotHeader(output2, "DeltaChisPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical Chi value [ppm]");
+    output << "set boxwidth " << step << endl;
+    output << "plot [0:" << ChiPAS.RowCounter[ChiPAS.MatrixCounter]+10 << "]\\" << endl;
+    output2 << "plot [0:" << ChiPAS.RowCounter[ChiPAS.MatrixCounter]+10 << "]\\" << endl;
+    for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
+      output << "'ChisPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1+" << step*(double)BondOrder << "):7 with boxes, \\" << endl;
+      output2 << "'DeltaChisPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1):7 with linespoints";
+      if (BondOrder-1 != KeySet.Order)
+        output2 << ", \\" << endl;
+    }
+    output << "'ChisPAS-Order.dat' index " << KeySet.Order << " title 'Full' using ($1+" << step*(double)KeySet.Order << "):7 with boxes" << endl;
+    output.close();  
+    output2.close();  
+
+    if(!OpenOutputFile(output, argv[3], "ChisPAS-Order.pyx")) return 1;
+    if(!OpenOutputFile(output2, argv[3], "DeltaChisPAS-Order.pyx")) return 1;
+    CreatePlotHeader(output, "ChisPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical Chi value [ppm]");
+    CreatePlotHeader(output2, "DeltaChisPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical Chi value [ppm]");
+    output << "set boxwidth " << step << endl;
+    output << "plot [0:" << ChiPAS.RowCounter[ChiPAS.MatrixCounter]+10 << "]\\" << endl;
+    output2 << "plot [0:" << ChiPAS.RowCounter[ChiPAS.MatrixCounter]+10 << "]\\" << endl;
+    for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
+      output << "'ChisPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1+" << step*(double)BondOrder << "):7 with boxes, \\" << endl;
+      output2 << "'DeltaChisPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1):7 with linespoints";
+      if (BondOrder-1 != KeySet.Order)
+        output2 << ", \\" << endl;
+    }
+    output << "'ChisPAS-Order.dat' index " << KeySet.Order << " title 'Full' using ($1+" << step*(double)KeySet.Order << "):7 with boxes" << endl;
+    output.close();  
+    output2.close();  
+  }
+
+  // create Makefile
+  if(!OpenOutputFile(output, argv[3], "Makefile")) return 1;
+  output << "PYX = $(shell ls *.pyx)" << endl << endl;
+  output << "EPS = $(PYX:.pyx=.eps)" << endl << endl;
+  output << "%.eps: %.pyx" << endl;
+  output << "\t~/build/pyxplot/pyxplot $<" << endl << endl;
+  output << "all: $(EPS)" << endl << endl;
+  output << ".PHONY: clean" << endl;
+  output << "clean:" << endl;
+  output << "\trm -rf $(EPS)" << endl;
+  output.close();
+
+  // ++++++++++++++++ exit ++++++++++++++++++++++++++++++++++
+  delete(periode);
+  delete[](dir);
+  DoLog(0) && (Log() << Verbose(0) << "done." << endl);
+  return 0;
+};
+
+//============================ END ===========================
Index: src/Fragmentation/datacreator.cpp
===================================================================
--- src/Fragmentation/datacreator.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/datacreator.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,851 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/** \file datacreator.cpp
+ *
+ * Declarations of assisting functions in creating data and plot files.
+ *
+ */
+
+//============================ INCLUDES ===========================
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <fstream>
+#include <sstream>
+#include <iomanip>
+
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+#include "LinearAlgebra/defs.hpp"
+#include "Helpers/defs.hpp"
+#include "datacreator.hpp"
+#include "Fragmentation/EnergyMatrix.hpp"
+#include "Fragmentation/ForceMatrix.hpp"
+#include "Fragmentation/HessianMatrix.hpp"
+#include "Fragmentation/KeySetsContainer.hpp"
+
+using namespace std;
+
+//=========================== FUNCTIONS============================
+
+/** Opens a file with \a *filename in \a *dir.
+ * \param output file handle on return
+ * \param *dir directory
+ * \param *filename name of file
+ * \return true if file has been opened
+ */
+bool OpenOutputFile(ofstream &output, const char *dir, const char *filename)
+{
+  stringstream name;
+  name << dir << "/" << filename;
+  output.open(name.str().c_str(), ios::out);
+  if (output == NULL) {
+    DoLog(0) && (Log() << Verbose(0) << "Unable to open " << name.str() << " for writing, is directory correct?" << endl);
+    return false;
+  }
+  return true;
+};
+
+/** Opens a file for appending with \a *filename in \a *dir.
+ * \param output file handle on return
+ * \param *dir directory
+ * \param *filename name of file
+ * \return true if file has been opened
+ */
+bool AppendOutputFile(ofstream &output, const char *dir, const char *filename)
+{
+  stringstream name;
+  name << dir << "/" << filename;
+  output.open(name.str().c_str(), ios::app);
+  if (output == NULL) {
+    DoLog(0) && (Log() << Verbose(0) << "Unable to open " << name.str() << " for writing, is directory correct?" << endl);
+    return false;
+  }
+  return true;
+};
+
+/** Plots an energy vs. order.
+ * \param &Fragments EnergyMatrix class containing matrix values
+ * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
+ * \param *prefix prefix in filename (without ending)
+ * \param *msg message to be place in first line as a comment
+ * \return true if file was written successfully
+ */
+bool CreateDataEnergyOrder(class EnergyMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum)
+{
+  stringstream filename;
+  ofstream output;
+
+  filename << prefix << ".dat";
+  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
+  DoLog(0) && (Log() << Verbose(0) << msg << endl);
+  output << "# " << msg << ", created on " << datum;
+  output << "#Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
+  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
+    for(int i=KeySets.FragmentsPerOrder[BondOrder];i--;) {
+      for(int j=Fragments.RowCounter[ KeySets.OrderSet[BondOrder][i] ];j--;)
+        for(int k=Fragments.ColumnCounter[ KeySets.OrderSet[BondOrder][i] ];k--;)
+          Fragments.Matrix[Fragments.MatrixCounter][j][k] += Fragments.Matrix[ KeySets.OrderSet[BondOrder][i] ][j][k];
+    }
+    output << BondOrder+1 << "\t" << KeySets.FragmentsPerOrder[BondOrder];
+    for (int l=0;l<Fragments.ColumnCounter[Fragments.MatrixCounter];l++)
+      output << scientific << "\t" << Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter]-1 ][l];
+    output << endl;
+  }
+  output.close();
+  return true;
+};
+
+/** Plots an energy error vs. order.
+ * \param &Energy EnergyMatrix class containing reference values (in MatrixCounter matrix)
+ * \param &Fragments EnergyMatrix class containing matrix values
+ * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
+ * \param *prefix prefix in filename (without ending)
+ * \param *msg message to be place in first line as a comment
+ * \return true if file was written successfully
+ */
+bool CreateDataDeltaEnergyOrder(class EnergyMatrix &Energy, class EnergyMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum)
+{
+  stringstream filename;
+  ofstream output;
+
+  filename << prefix << ".dat";
+  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
+  DoLog(0) && (Log() << Verbose(0) << msg << endl);
+  output << "# " << msg << ", created on " << datum;
+  output << "#Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
+  Fragments.SetLastMatrix(Energy.Matrix[Energy.MatrixCounter],0);
+  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
+    for(int i=KeySets.FragmentsPerOrder[BondOrder];i--;) {
+      for(int j=Fragments.RowCounter[ KeySets.OrderSet[BondOrder][i] ];j--;)
+        for(int k=Fragments.ColumnCounter[ KeySets.OrderSet[BondOrder][i] ];k--;)
+          Fragments.Matrix[Fragments.MatrixCounter][j][k] -= Fragments.Matrix[ KeySets.OrderSet[BondOrder][i] ][j][k];
+    }
+    output << BondOrder+1 << "\t" << KeySets.FragmentsPerOrder[BondOrder];
+    for (int l=0;l<Fragments.ColumnCounter[Energy.MatrixCounter];l++)
+      if (fabs(Energy.Matrix[Energy.MatrixCounter][ Energy.RowCounter[Energy.MatrixCounter]-1 ][l]) < MYEPSILON)
+        output << scientific << "\t" << Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter]-1 ][l];
+      else
+        output << scientific << "\t" << (Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter]-1 ][l] / Energy.Matrix[Energy.MatrixCounter][ Energy.RowCounter[Energy.MatrixCounter]-1 ][l]);
+    output << endl;
+  }
+  output.close();
+  return true;
+};
+
+/** Plot forces vs. order.
+ * \param &Fragments ForceMatrix class containing matrix values
+ * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
+ * \param *prefix prefix in filename (without ending)
+ * \param *msg message to be place in first line as a comment
+ * \param *datum current date and time
+ * \return true if file was written successfully
+ */
+bool CreateDataForcesOrder(class ForceMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix,const  char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int))
+{
+  stringstream filename;
+  ofstream output;
+
+  filename << prefix << ".dat";
+  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
+  DoLog(0) && (Log() << Verbose(0) << msg << endl);
+  output << "# " << msg << ", created on " << datum;
+  output << "# Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
+  Fragments.SetLastMatrix(0.,0);
+  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
+    Fragments.SumSubForces(Fragments, KeySets, BondOrder, 1.);
+    output << BondOrder+1 << "\t" << KeySets.FragmentsPerOrder[BondOrder];
+    CreateForce(Fragments, Fragments.MatrixCounter);
+    for (int l=0;l<Fragments.ColumnCounter[Fragments.MatrixCounter];l++)
+       output << scientific << "\t" << Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter] ][l];
+    output << endl;
+  }
+  output.close();
+  return true;
+};
+
+/** Plot forces error vs. order.
+ * \param &Force ForceMatrix containing reference values (in MatrixCounter matrix)
+ * \param &Fragments ForceMatrix class containing matrix values
+ * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
+ * \param *prefix prefix in filename (without ending)
+ * \param *msg message to be place in first line as a comment
+ * \param *datum current date and time
+ * \return true if file was written successfully
+ */
+bool CreateDataDeltaForcesOrder(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int))
+{
+  stringstream filename;
+  ofstream output;
+
+  filename << prefix << ".dat";
+  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
+  DoLog(0) && (Log() << Verbose(0) << msg << endl);
+  output << "# " << msg << ", created on " << datum;
+  output << "# Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
+  Fragments.SetLastMatrix(Force.Matrix[Force.MatrixCounter],0);
+  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
+    Fragments.SumSubForces(Fragments, KeySets, BondOrder, -1.);
+    output << BondOrder+1 << "\t" << KeySets.FragmentsPerOrder[BondOrder];
+    CreateForce(Fragments, Fragments.MatrixCounter);
+    for (int l=0;l<Fragments.ColumnCounter[Fragments.MatrixCounter];l++)
+       output << scientific << "\t" << Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter] ][l];
+    output << endl;
+  }
+  output.close();
+  return true;
+};
+
+/** Plot forces error vs. vs atom vs. order.
+ * \param &Force ForceMatrix containing reference values (in MatrixCounter matrix)
+ * \param &Fragments ForceMatrix class containing matrix values
+ * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
+ * \param *prefix prefix in filename (without ending)
+ * \param *msg message to be place in first line as a comment
+ * \param *datum current date and time
+ * \return true if file was written successfully
+ */
+bool CreateDataDeltaForcesOrderPerAtom(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum)
+{
+  stringstream filename;
+  ofstream output;
+  double norm = 0.;
+
+  filename << prefix << ".dat";
+  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
+  DoLog(0) && (Log() << Verbose(0) << msg << endl);
+  output << "# " << msg << ", created on " << datum;
+  output << "# AtomNo\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
+  Fragments.SetLastMatrix(Force.Matrix[Force.MatrixCounter], 0);
+  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
+    //Log() << Verbose(0) << "Current order is " << BondOrder << "." << endl;
+    Fragments.SumSubForces(Fragments, KeySets, BondOrder, -1.);
+    // errors per atom
+    output << endl << "#Order\t" << BondOrder+1 << endl;
+    for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) {
+      output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";
+      for (int l=0;l<Fragments.ColumnCounter[ Fragments.MatrixCounter ];l++) {
+        if (((l+1) % 3) == 0) {
+          norm = 0.;
+          for (int m=0;m<NDIM;m++)
+            norm += Force.Matrix[Force.MatrixCounter][ j ][l+m]*Force.Matrix[Force.MatrixCounter][ j ][l+m];
+          norm = sqrt(norm);
+        }                                                                                                    
+//        if (norm < MYEPSILON)
+          output << scientific << Fragments.Matrix[Fragments.MatrixCounter][ j ][l] << "\t";
+//        else
+//          output << scientific << (Fragments.Matrix[Fragments.MatrixCounter][ j ][l] / norm) << "\t";
+      }
+      output << endl;
+    }
+    output << endl;
+  }
+  output.close();
+  return true;
+};
+
+/** Plot forces error vs. vs atom vs. order.
+ * \param &Fragments ForceMatrix class containing matrix values
+ * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
+ * \param *prefix prefix in filename (without ending)
+ * \param *msg message to be place in first line as a comment
+ * \param *datum current date and time
+ * \return true if file was written successfully
+ */
+bool CreateDataForcesOrderPerAtom(class ForceMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum)
+{
+  stringstream filename;
+  ofstream output;
+
+  filename << prefix << ".dat";
+  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
+  DoLog(0) && (Log() << Verbose(0) << msg << endl);
+  output << "# " << msg << ", created on " << datum;
+  output << "# AtomNo\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
+  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
+    //Log() << Verbose(0) << "Current order is " << BondOrder << "." << endl;
+    Fragments.SumSubForces(Fragments, KeySets, BondOrder, 1.);
+    // errors per atom
+    output << endl << "#Order\t" << BondOrder+1 << endl;
+    for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) {
+      output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";
+      for (int l=0;l<Fragments.ColumnCounter[ Fragments.MatrixCounter ];l++)
+        output << scientific << Fragments.Matrix[Fragments.MatrixCounter][ j ][l] << "\t";
+      output << endl;
+    }
+    output << endl;
+  }
+  output.close();
+  return true;
+};
+
+
+/** Plot hessian error vs. vs atom vs. order.
+ * \param &Hessian HessianMatrix containing reference values (in MatrixCounter matrix)
+ * \param &Fragments HessianMatrix class containing matrix values
+ * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
+ * \param *prefix prefix in filename (without ending)
+ * \param *msg message to be place in first line as a comment
+ * \param *datum current date and time
+ * \return true if file was written successfully
+ */
+bool CreateDataDeltaHessianOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum)
+{
+  stringstream filename;
+  ofstream output;
+
+  filename << prefix << ".dat";
+  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 
+  DoLog(0) && (Log() << Verbose(0) << msg << endl);
+  output << "# " << msg << ", created on " << datum;
+  output << "# AtomNo\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
+  Fragments.SetLastMatrix(Hessian.Matrix[Hessian.MatrixCounter], 0);
+  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
+    //Log() << Verbose(0) << "Current order is " << BondOrder << "." << endl;
+    Fragments.SumSubHessians(Fragments, KeySets, BondOrder, -1.);
+    // errors per atom
+    output << endl << "#Order\t" << BondOrder+1 << endl;
+    for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
+      output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";
+      for (int l=0;l<Fragments.ColumnCounter[ Fragments.MatrixCounter ];l++) {
+        output << scientific << Fragments.Matrix[Fragments.MatrixCounter][ j ][l] << "\t";
+      }
+      output << endl;
+    }
+    output << endl;
+  }
+  output.close();
+  return true;
+};
+
+/** Plot hessian error vs. vs atom vs. order in the frobenius norm.
+ * \param &Hessian HessianMatrix containing reference values (in MatrixCounter matrix)
+ * \param &Fragments HessianMatrix class containing matrix values
+ * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
+ * \param *prefix prefix in filename (without ending)
+ * \param *msg message to be place in first line as a comment
+ * \param *datum current date and time
+ * \return true if file was written successfully
+ */
+bool CreateDataDeltaFrobeniusOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum)
+{
+  stringstream filename;
+  ofstream output;
+  double norm = 0;
+  double tmp;
+
+  filename << prefix << ".dat";
+  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 
+  DoLog(0) && (Log() << Verbose(0) << msg << endl);
+  output << "# " << msg << ", created on " << datum;
+  output << "# AtomNo\t";
+  Fragments.SetLastMatrix(Hessian.Matrix[Hessian.MatrixCounter], 0);
+  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
+    output << "Order" << BondOrder+1 << "\t";
+  }
+  output << endl;
+  output << Fragments.RowCounter[ Fragments.MatrixCounter ] << "\t";
+  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
+    //Log() << Verbose(0) << "Current order is " << BondOrder << "." << endl;
+    Fragments.SumSubHessians(Fragments, KeySets, BondOrder, -1.);
+    // frobenius norm of errors per atom
+    norm = 0.;
+    for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
+      for (int l=0;l<Fragments.ColumnCounter[ Fragments.MatrixCounter ];l++) {
+        tmp = Fragments.Matrix[Fragments.MatrixCounter][ j ][l];
+        norm += tmp*tmp;
+      }
+    }
+    output << scientific << sqrt(norm)/(Fragments.RowCounter[ Fragments.MatrixCounter ]*Fragments.ColumnCounter[ Fragments.MatrixCounter] ) << "\t";
+  }
+  output << endl;
+  output.close();
+  return true;
+};
+
+/** Plot hessian error vs. vs atom vs. order.
+ * \param &Fragments HessianMatrix class containing matrix values
+ * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
+ * \param *prefix prefix in filename (without ending)
+ * \param *msg message to be place in first line as a comment
+ * \param *datum current date and time
+ * \return true if file was written successfully
+ */
+bool CreateDataHessianOrderPerAtom(class HessianMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum)
+{
+  stringstream filename;
+  ofstream output;
+
+  filename << prefix << ".dat";
+  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 
+  DoLog(0) && (Log() << Verbose(0) << msg << endl);
+  output << "# " << msg << ", created on " << datum;
+  output << "# AtomNo\t" << Fragments.Header[ Fragments.MatrixCounter ] << endl;
+  Fragments.SetLastMatrix(0., 0);
+  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
+    //Log() << Verbose(0) << "Current order is " << BondOrder << "." << endl;
+    Fragments.SumSubHessians(Fragments, KeySets, BondOrder, 1.);
+    // errors per atom
+    output << endl << "#Order\t" << BondOrder+1 << endl;
+    for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
+      output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";
+      for (int l=0;l<Fragments.ColumnCounter[ Fragments.MatrixCounter ];l++)
+        output << scientific << Fragments.Matrix[Fragments.MatrixCounter][ j ][l] << "\t";
+      output << endl;
+    }
+    output << endl;
+  }
+  output.close();
+  return true;
+};
+
+/** Plot matrix vs. fragment.
+ */
+bool CreateDataFragment(class MatrixContainer &Fragment, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateFragment)(class MatrixContainer &, int))
+{
+  stringstream filename;
+  ofstream output;
+
+  filename << prefix << ".dat";
+  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
+  DoLog(0) && (Log() << Verbose(0) << msg << endl);
+  output << "# " << msg << ", created on " << datum << endl;
+  output << "#Order\tFrag.No.\t" << Fragment.Header[ Fragment.MatrixCounter ] << endl;
+  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
+    for(int i=0;i<KeySets.FragmentsPerOrder[BondOrder];i++) {
+      output << BondOrder+1 << "\t" << KeySets.OrderSet[BondOrder][i]+1;
+      CreateFragment(Fragment, KeySets.OrderSet[BondOrder][i]);
+      for (int l=0;l<Fragment.ColumnCounter[ KeySets.OrderSet[BondOrder][i] ];l++)
+        output << scientific << "\t" << Fragment.Matrix[ KeySets.OrderSet[BondOrder][i] ][ Fragment.RowCounter[ KeySets.OrderSet[BondOrder][i] ] ][l];
+      output << endl;
+    }
+  }
+  output.close();
+  return true;
+};
+
+/** Copies fragment energy values into last matrix of \a Matrix with greatest total energy.
+ * \param &Matrix MatrixContainer with all fragment energy values
+ * \param &KeySets KeySetsContainer with associations of each fragment to a bond order
+ * \param BondOrder current bond order
+ */
+void CreateMaxFragmentOrder(class MatrixContainer &Fragments, class KeySetsContainer &KeySets, int BondOrder)
+{
+  for(int j=Fragments.RowCounter[ Fragments.MatrixCounter ];j--;) {
+    for(int i=KeySets.FragmentsPerOrder[BondOrder];i--;) {
+      if (fabs(Fragments.Matrix[ Fragments.MatrixCounter ][j][1]) < fabs(Fragments.Matrix[ KeySets.OrderSet[BondOrder][i] ][j][1])) {
+        for (int k=Fragments.ColumnCounter[ Fragments.MatrixCounter ];k--;)
+          Fragments.Matrix[ Fragments.MatrixCounter ][j][k] = Fragments.Matrix[ KeySets.OrderSet[BondOrder][i] ][j][k];
+      }
+    }
+  }
+};
+
+/** Copies fragment energy values into last matrix of \a Matrix with smallest total energy.
+ * \param &Matrix MatrixContainer with all fragment energy values
+ * \param &KeySets KeySetsContainer with associations of each fragment to a bond order
+ * \param BondOrder current bond order
+ */
+void CreateMinFragmentOrder(class MatrixContainer &Fragments, class KeySetsContainer &KeySets, int BondOrder)
+{
+  for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) {
+    int i=0;
+    do {  // first get a minimum value unequal to 0
+      for (int k=Fragments.ColumnCounter[ Fragments.MatrixCounter ];k--;)
+        Fragments.Matrix[ Fragments.MatrixCounter ][j][k] = Fragments.Matrix[ KeySets.OrderSet[BondOrder][i] ][j][k];
+      i++;
+    } while ((fabs(Fragments.Matrix[ Fragments.MatrixCounter ][j][1]) < MYEPSILON) && (i<KeySets.FragmentsPerOrder[BondOrder]));
+    for(;i<KeySets.FragmentsPerOrder[BondOrder];i++) { // then find lowest
+      if (fabs(Fragments.Matrix[ Fragments.MatrixCounter ][j][1]) > fabs(Fragments.Matrix[ KeySets.OrderSet[BondOrder][i] ][j][1])) {
+        for (int k=Fragments.ColumnCounter[ Fragments.MatrixCounter ];k--;)
+          Fragments.Matrix[ Fragments.MatrixCounter ][j][k] = Fragments.Matrix[ KeySets.OrderSet[BondOrder][i] ][j][k];
+      }
+    }
+  }
+};
+
+/** Plot matrix vs. fragment.
+ */
+bool CreateDataFragmentOrder(class MatrixContainer &Fragment, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateFragmentOrder)(class MatrixContainer &, class KeySetsContainer &, int))
+{
+  stringstream filename;
+  ofstream output;
+
+  filename << prefix << ".dat";
+  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
+  DoLog(0) && (Log() << Verbose(0) << msg << endl);
+  output << "# " << msg << ", created on " << datum;
+  output << "#Order\tFrag.No.\t" << Fragment.Header[ Fragment.MatrixCounter ] << endl;
+  // max
+  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
+    Fragment.SetLastMatrix(0.,0);
+    CreateFragmentOrder(Fragment, KeySets, BondOrder);
+    output << BondOrder+1 << "\t" << KeySets.FragmentsPerOrder[BondOrder];
+    for (int l=0;l<Fragment.ColumnCounter[ Fragment.MatrixCounter ];l++)
+      output << scientific << "\t" << Fragment.Matrix[ Fragment.MatrixCounter ][ Fragment.RowCounter[ Fragment.MatrixCounter ]-1 ][l];
+    output << endl;
+  }
+  output.close();
+  return true;
+};
+
+/** Takes last but one row and copies into final row.
+ * \param Energy MatrixContainer with matrix values
+ * \param MatrixNumber the index for the ForceMatrix::matrix array
+ */
+void CreateEnergy(class MatrixContainer &Energy, int MatrixNumber)
+{
+  for(int k=0;k<Energy.ColumnCounter[MatrixNumber];k++)
+    Energy.Matrix[MatrixNumber][ Energy.RowCounter[MatrixNumber] ] [k] =  Energy.Matrix[MatrixNumber][ Energy.RowCounter[MatrixNumber]-1 ] [k];
+};
+
+/** Scans forces for the minimum in magnitude.
+ * Results are stored in the matrix ForceMatrix::MatrixCounter of \a Force.
+ * \param Force ForceMatrix class containing matrix values
+ * \param MatrixNumber the index for the ForceMatrix::matrix array
+ */
+void CreateMinimumForce(class MatrixContainer &Force, int MatrixNumber)
+{
+  for (int l=Force.ColumnCounter[MatrixNumber];l--;)
+    Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] = 0.;
+  for (int l=5;l<Force.ColumnCounter[MatrixNumber];l+=3) {
+    double stored = 0;
+    int k=0;
+    do {
+      for (int m=NDIM;m--;) {
+        stored += Force.Matrix[MatrixNumber][ k ][l+m]
+              * Force.Matrix[MatrixNumber][ k ][l+m];
+        Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l+m]  = Force.Matrix[MatrixNumber][ k ][l+m];
+      }
+      k++;
+    } while ((fabs(stored) < MYEPSILON) && (k<Force.RowCounter[MatrixNumber]));
+    for (;k<Force.RowCounter[MatrixNumber];k++) {
+      double tmp = 0;
+      for (int m=NDIM;m--;)
+        tmp += Force.Matrix[MatrixNumber][ k ][l+m]
+              * Force.Matrix[MatrixNumber][ k ][l+m];
+      if ((fabs(tmp) > MYEPSILON) && (tmp < stored)) {  // current force is greater than stored
+        for (int m=NDIM;m--;)
+          Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l+m]  = Force.Matrix[MatrixNumber][ k ][l+m];
+        stored = tmp;
+      }
+    }
+  }
+};
+
+/** Scans forces for the mean in magnitude.
+ * Results are stored in the matrix ForceMatrix::MatrixCounter of \a Force.
+ * \param Force ForceMatrix class containing matrix values
+  * \param MatrixNumber the index for the ForceMatrix::matrix array
+ */
+void CreateMeanForce(class MatrixContainer &Force, int MatrixNumber)
+{
+  int divisor = 0;
+  for (int l=Force.ColumnCounter[MatrixNumber];l--;)
+    Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] = 0.;
+  for (int l=5;l<Force.ColumnCounter[MatrixNumber];l+=3) {
+    double tmp = 0;
+    for (int k=Force.RowCounter[MatrixNumber];k--;) {
+      double norm = 0.;
+      for (int m=NDIM;m--;)
+        norm += Force.Matrix[MatrixNumber][ k ][l+m]
+              * Force.Matrix[MatrixNumber][ k ][l+m];
+      tmp += sqrt(norm);
+      if (fabs(norm) > MYEPSILON) divisor++;
+    }
+    tmp /= (double)divisor;
+    Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] = tmp;
+  }
+};
+
+/** Scans forces for the maximum in magnitude.
+ * Results are stored in the matrix ForceMatrix::MatrixCounter of \a Force.
+ * \param Force ForceMatrix class containing matrix values
+ * \param MatrixNumber the index for the ForceMatrix::matrix array
+ */
+void CreateMaximumForce(class MatrixContainer &Force, int MatrixNumber)
+{
+  for (int l=5;l<Force.ColumnCounter[MatrixNumber];l+=3) {
+    double stored = 0;
+    for (int k=Force.RowCounter[MatrixNumber];k--;) {
+      double tmp = 0;
+      for (int m=NDIM;m--;)
+        tmp += Force.Matrix[MatrixNumber][ k ][l+m]
+              * Force.Matrix[MatrixNumber][ k ][l+m];
+      if (tmp > stored) {  // current force is greater than stored
+        for (int m=NDIM;m--;)
+          Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l+m]  = Force.Matrix[MatrixNumber][ k ][l+m];
+        stored = tmp;
+      }
+    }
+  }
+};
+
+/** Leaves the Force.Matrix as it is.
+ * \param Force ForceMatrix class containing matrix values
+ * \param MatrixNumber the index for the ForceMatrix::matrix array
+*/
+void CreateSameForce(class MatrixContainer &Force, int MatrixNumber)
+{
+  // does nothing
+};
+
+/** Adds vectorwise all forces.
+ * Results are stored in the matrix ForceMatrix::MatrixCounter of \a Force.
+ * \param Force ForceMatrix class containing matrix values
+ * \param MatrixNumber the index for the ForceMatrix::matrix array
+ */
+void CreateVectorSumForce(class MatrixContainer &Force, int MatrixNumber)
+{
+  for (int l=Force.ColumnCounter[MatrixNumber];l--;)
+    Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] = 0.;
+  for (int l=0;l<Force.ColumnCounter[MatrixNumber];l++) {
+    for (int k=Force.RowCounter[MatrixNumber];k--;)
+      Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] += Force.Matrix[MatrixNumber][k][l];
+  }
+};
+
+/** Writes the standard pyxplot header info.
+ * \param keycolumns number of columns of the key
+ * \param *key position of key
+ * \param *logscale axis for logscale
+ * \param *extraline extra set lines if desired
+ * \param mxtics small tics at ...
+ * \param xtics large tics at ...
+ * \param *xlabel label for x axis
+ * \param *ylabel label for y axis
+ */
+void CreatePlotHeader(ofstream &output, const char *prefix, const int keycolumns, const char *key, const char *logscale, const char *extraline, const int mxtics, const int xtics, const char *xlabel, const char *ylabel)
+{
+  //output << "#!/home/heber/build/pyxplot/pyxplot" << endl << endl;
+  output << "reset" << endl;
+  output << "set keycolumns "<< keycolumns << endl;
+  output << "set key " << key << endl;
+  output << "set mxtics "<< mxtics << endl;
+  output << "set xtics "<< xtics << endl;
+  if (logscale != NULL)
+    output << "set logscale " << logscale << endl;
+  if (extraline != NULL)
+    output << extraline << endl;
+  output << "set xlabel '" << xlabel << "'" << endl;
+  output << "set ylabel '" << ylabel << "'" << endl;
+  output << "set terminal eps color" << endl;
+  output << "set output '"<< prefix << ".eps'" << endl;
+};
+
+/** Creates the pyxplotfile for energy data.
+ * \param Matrix MatrixContainer with matrix values
+ * \param KeySets contains bond order
+ * \param *dir directory
+ * \param *prefix prefix for all filenames (without ending)
+ * \param keycolumns number of columns of the key
+ * \param *key position of key
+ * \param logscale axis for logscale
+ * \param mxtics small tics at ...
+ * \param xtics large tics at ...
+ * \param xlabel label for x axis
+ * \param xlabel label for x axis
+ * \param *xrange xrange
+ * \param *yrange yrange
+ * \param *xargument number of column to plot against (x axis)
+ * \param uses using string for plot command
+ * \param (*CreatePlotLines) function reference that writes a single plot line
+ * \return true if file was written successfully
+ */
+bool CreatePlotOrder(class MatrixContainer &Matrix, const class KeySetsContainer &KeySets, const char *dir, const char *prefix, const int keycolumns, const char *key, const char *logscale, const char *extraline, const int mxtics, const int xtics, const char *xlabel, const char *ylabel, const char *xrange, const char *yrange, const char *xargument, const char *uses, void (*CreatePlotLines)(ofstream &, class MatrixContainer &, const char *, const char *, const char *))
+{
+  stringstream filename;
+  ofstream output;
+
+  filename << prefix << ".pyx";
+  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
+  CreatePlotHeader(output, prefix, keycolumns, key, logscale, extraline, mxtics, xtics, xlabel, ylabel);
+  output << "plot " << xrange << " " << yrange << " \\" << endl;
+  CreatePlotLines(output, Matrix, prefix, xargument, uses);
+  output.close();
+  return true;
+};
+
+/** Writes plot lines for absolute energies.
+ * \param output file handler
+ * \param Energy MatrixContainer with matrix values
+ * \param *prefix prefix of data file
+ * \param *xargument number of column to plot against (x axis)
+ * \param *uses uses command
+ */
+void AbsEnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses)
+{
+  stringstream line(Energy.Header[ Energy.MatrixCounter ]);
+  string token;
+
+  getline(line, token, '\t');
+  for (int i=2; i<= Energy.ColumnCounter[Energy.MatrixCounter];i++) {
+    getline(line, token, '\t');
+    while (token[0] == ' ') // remove leading white spaces
+      token.erase(0,1);
+    output << "'" << prefix << ".dat' title '" << token << "' using " << xargument << ":(abs($" << i+2 << ")) " << uses;
+    if (i != (Energy.ColumnCounter[Energy.MatrixCounter]))
+      output << ", \\";
+    output << endl;
+  }
+};
+
+/** Writes plot lines for energies.
+ * \param output file handler
+ * \param Energy MatrixContainer with matrix values
+ * \param *prefix prefix of data file
+ * \param *xargument number of column to plot against (x axis)
+ * \param *uses uses command
+ */
+void EnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses)
+{
+  stringstream line(Energy.Header[Energy.MatrixCounter]);
+  string token;
+
+  getline(line, token, '\t');
+  for (int i=1; i<= Energy.ColumnCounter[Energy.MatrixCounter];i++) {
+    getline(line, token, '\t');
+    while (token[0] == ' ') // remove leading white spaces
+      token.erase(0,1);
+    output << "'" << prefix << ".dat' title '" << token << "' using " << xargument << ":" << i+2 << " " << uses;
+    if (i != (Energy.ColumnCounter[Energy.MatrixCounter]))
+      output << ", \\";
+    output << endl;
+  }
+};
+
+/** Writes plot lines for absolute force magnitudes.
+ * \param output file handler
+ * \param Force MatrixContainer with matrix values
+ * \param *prefix prefix of data file
+ * \param *xargument number of column to plot against (x axis)
+ * \param *uses uses command
+ */
+void ForceMagnitudePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses)
+{
+  stringstream line(Force.Header[Force.MatrixCounter]);
+  string token;
+
+  getline(line, token, '\t');
+  getline(line, token, '\t');
+  getline(line, token, '\t');
+  getline(line, token, '\t');
+  getline(line, token, '\t');
+  for (int i=7; i< Force.ColumnCounter[Force.MatrixCounter];i+=NDIM) {
+    getline(line, token, '\t');
+    while (token[0] == ' ') // remove leading white spaces
+      token.erase(0,1);
+    token.erase(token.length(), 1);  // kill residual index char (the '0')
+    output << "'" << prefix << ".dat' title '" << token << "' using " << xargument << ":(sqrt($" << i+1 << "*$" << i+1 << "+$" << i+2 << "*$" << i+2 << "+$" << i+3 << "*$" << i+3 << ")) " << uses;
+    if (i != (Force.ColumnCounter[Force.MatrixCounter]-1))
+      output << ", \\";
+    output << endl;
+    getline(line, token, '\t');
+    getline(line, token, '\t');
+  }
+};
+
+/** Writes plot lines for first component of force vector.
+ * \param output file handler
+ * \param Force MatrixContainer with matrix values
+ * \param *prefix prefix of data file
+ * \param *xargument number of column to plot against (x axis)
+ * \param *uses uses command
+ */
+void AbsFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses)
+{
+  stringstream line(Force.Header[Force.MatrixCounter]);
+  string token;
+
+  getline(line, token, '\t');
+  getline(line, token, '\t');
+  getline(line, token, '\t');
+  getline(line, token, '\t');
+  getline(line, token, '\t');
+  for (int i=7; i< Force.ColumnCounter[Force.MatrixCounter];i+=NDIM) {
+    getline(line, token, '\t');
+    while (token[0] == ' ') // remove leading white spaces
+      token.erase(0,1);
+    token.erase(token.length(), 1);  // kill residual index char (the '0')
+    output << "'" << prefix << ".dat' title '" << token << "' using " << xargument << ":(abs($" << i+1 << ")) " << uses;
+    if (i != (Force.ColumnCounter[Force.MatrixCounter]-1))
+      output << ", \\";
+    output << endl;
+    getline(line, token, '\t');
+    getline(line, token, '\t');
+  }
+};
+
+/** Writes plot lines for force vector as boxes with a fillcolor.
+ * \param output file handler
+ * \param Force MatrixContainer with matrix values
+ * \param *prefix prefix of data file
+ * \param *xargument number of column to plot against (x axis)
+ * \param *uses uses command
+ */
+void BoxesForcePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses)
+{
+  stringstream line(Force.Header[Force.MatrixCounter]);
+  const char *fillcolor[5] = {"black", "red", "blue", "green", "cyan"};
+  string token;
+
+  getline(line, token, '\t');
+  getline(line, token, '\t');
+  getline(line, token, '\t');
+  getline(line, token, '\t');
+  getline(line, token, '\t');
+  for (int i=7; i< Force.ColumnCounter[Force.MatrixCounter];i+=NDIM) {
+    getline(line, token, '\t');
+    while (token[0] == ' ') // remove leading white spaces
+      token.erase(0,1);
+    token.erase(token.length(), 1);  // kill residual index char (the '0')
+    output << "'" << prefix << ".dat' title '" << token << "' using ($" << xargument << "+" << fixed << setprecision(1) << (double)((i-7)/3)*0.2 << "):(sqrt($" << i+1 << "*$" << i+1 << "+$" << i+2 << "*$" << i+2 << "+$" << i+3 << "*$" << i+3 << ")) " << uses << " " << fillcolor[(i-7)/3];
+    if (i != (Force.ColumnCounter[Force.MatrixCounter]-1))
+      output << ", \\";
+    output << endl;
+    getline(line, token, '\t');
+    getline(line, token, '\t');
+  }
+};
+
+/** Writes plot lines for first force vector component as boxes with a fillcolor.
+ * \param output file handler
+ * \param Force MatrixContainer with matrix values
+ * \param *prefix prefix of data file
+ * \param *xargument number of column to plot against (x axis)
+ * \param *uses uses command
+ */
+void BoxesFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses)
+{
+  stringstream line(Force.Header[Force.MatrixCounter]);
+  const char *fillcolor[5] = {"black", "red", "blue", "green", "cyan"};
+  string token;
+
+  getline(line, token, '\t');
+  getline(line, token, '\t');
+  getline(line, token, '\t');
+  getline(line, token, '\t');
+  getline(line, token, '\t');
+  for (int i=7; i< Force.ColumnCounter[Force.MatrixCounter];i+=NDIM) {
+    getline(line, token, '\t');
+    while (token[0] == ' ') // remove leading white spaces
+      token.erase(0,1);
+    token.erase(token.length(), 1);  // kill residual index char (the '0')
+    output << "'" << prefix << ".dat' title '" << token << "' using ($" << xargument << "+" << fixed << setprecision(1) << (double)((i-7)/3)*0.2 << "):" << i+1 << " " << uses << " " << fillcolor[(i-7)/3];
+    if (i != (Force.ColumnCounter[Force.MatrixCounter]-1))
+      output << ", \\";
+    output << endl;
+    getline(line, token, '\t');
+    getline(line, token, '\t');
+  }
+};
Index: src/Fragmentation/datacreator.hpp
===================================================================
--- src/Fragmentation/datacreator.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/datacreator.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,64 @@
+/** \file datacreator.cpp
+ *
+ * Definitions of assisting functions in creating data and plot files.
+ *
+ */
+
+#ifndef DATACREATOR_HPP_
+#define DATACREATOR_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+using namespace std;
+
+#include <iosfwd>
+
+/****************************************** forward declarations *****************************/
+
+class EnergyMatrix;
+class ForceMatrix;
+class HessianMatrix;
+class KeySetsContainer;
+class MatrixContainer;
+
+/********************************************** declarations *******************************/
+
+bool OpenOutputFile(ofstream &output, const char *dir, const char *filename);
+bool AppendOutputFile(ofstream &output, const char *dir, const char *filename);
+
+bool CreateDataEnergyOrder(class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
+bool CreateDataDeltaEnergyOrder(class EnergyMatrix &Energy, class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
+bool CreateDataForcesOrder(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int));
+bool CreateDataForcesOrderPerAtom(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
+bool CreateDataDeltaForcesOrder(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int));
+bool CreateDataDeltaForcesOrderPerAtom(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum); 
+bool CreateDataHessianOrderPerAtom(class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum); 
+bool CreateDataDeltaHessianOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum); 
+bool CreateDataDeltaFrobeniusOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum); 
+bool CreateDataFragment(class MatrixContainer &ForceFragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int));
+bool CreateDataFragmentOrder(class MatrixContainer &Fragment, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateFragmentOrder)(class MatrixContainer &, class KeySetsContainer &, int));
+
+void CreateEnergy(class MatrixContainer &Energy, int MatrixNumber);
+void CreateMaxFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
+void CreateMinFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
+void CreateMinimumForce(class MatrixContainer &Force, int MatrixNumber);
+void CreateMeanForce(class MatrixContainer &Force, int MatrixNumber);
+void CreateMaximumForce(class MatrixContainer &Force, int MatrixNumber);
+void CreateSameForce(class MatrixContainer &Force, int MatrixNumber);
+void CreateVectorSumForce(class MatrixContainer &Force, int MatrixNumber);
+
+void CreatePlotHeader(ofstream &output, const char *prefix, const int keycolumns, const char *key, const char *logscale, const char *extraline, const int mxtics, const int xtics, const char *xlabel, const char *ylabel);
+bool CreatePlotOrder(class MatrixContainer &Matrix, const class KeySetsContainer &KeySet, const char *dir, const char *prefix, const int keycolumns, const char *key, const char *logscale, const char *extraline, const int mxtics, const int xtics, const char *xlabel, const char *ylabel, const char *xrange, const char *yrange, const char *xargument, const char *uses, void (*CreatePlotLines)(ofstream &, class MatrixContainer &, const char *, const char *, const char *));
+
+void AbsEnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses);
+void EnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses);
+void ForceMagnitudePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
+void AbsFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
+void BoxesForcePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
+void BoxesFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
+
+#endif /*DATACREATOR_HPP_*/
Index: src/Fragmentation/defs.hpp
===================================================================
--- src/Fragmentation/defs.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/defs.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,37 @@
+/*
+ * defs.hpp
+ *
+ *  Created on: Sep 15, 2011
+ *      Author: heber
+ */
+
+#ifndef DEFS_HPP_
+#define DEFS_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#define EnergySuffix ".energy.all"
+#define EnergyFragmentSuffix ".energyfragment.all"
+#define ForcesSuffix ".forces.all"
+#define ForceFragmentSuffix ".forcefragment.all"
+#define HcorrectionSuffix ".Hcorrection.all"
+#define HcorrectionFragmentSuffix ".Hcorrectionfragment.all"
+#define HessianSuffix ".hessian_xx.all"
+#define HessianFragmentSuffix ".hessianfragment_xx.all"
+#define OrderSuffix ".Order"
+#define ShieldingSuffix ".sigma_all.csv"
+#define ShieldingPASSuffix ".sigma_all_PAS.csv"
+#define ShieldingFragmentSuffix ".sigma_all_fragment.all"
+#define ShieldingPASFragmentSuffix ".sigma_all_PAS_fragment.all"
+#define ChiSuffix ".chi_all.csv"
+#define ChiPASSuffix ".chi_all_PAS.csv"
+#define ChiFragmentSuffix ".chi_all_fragment.all"
+#define ChiPASFragmentSuffix ".chi_all_PAS_fragment.all"
+#define TimeSuffix ".speed"
+
+
+#endif /* DEFS_HPP_ */
Index: src/Fragmentation/helpers.cpp
===================================================================
--- src/Fragmentation/helpers.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/helpers.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,93 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/** \file parsing.cpp
+ *
+ * Declarations of various class functions for the parsing of value files.
+ *
+ */
+
+// ======================================= INCLUDES ==========================================
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <fstream>
+#include <cmath>
+
+#include "CodePatterns/Log.hpp"
+
+#include "Helpers/defs.hpp"
+
+#include "Fragmentation/helpers.hpp"
+
+// ======================================= FUNCTIONS ==========================================
+
+/** Test if given filename can be opened.
+ * \param filename name of file
+ * \param test true - no error message, false - print error
+ * \return given file exists
+ */
+bool FilePresent(const char *filename, bool test)
+{
+  std::ifstream input;
+
+  input.open(filename, ios::in);
+  if (input.fail()) {
+    if (!test)
+      DoLog(0) && (Log() << Verbose(0) << endl << "FilePresent: Unable to open " << filename << ", is the directory correct?" << endl);
+    return false;
+  }
+  input.close();
+  return true;
+};
+
+/** Test the given parameters.
+ * \param argc argument count
+ * \param **argv arguments array
+ * \return given inputdir is valid
+ */
+bool TestParams(int argc, char **argv)
+{
+  std::ifstream input;
+  stringstream line;
+
+  line << argv[1] << FRAGMENTPREFIX << KEYSETFILE;
+  return FilePresent(line.str().c_str(), false);
+};
+
+/** Returns a string with \a i prefixed with 0s to match order of total number of molecules in digits.
+ * \param FragmentNumber total number of fragments to determine necessary number of digits
+ * \param digits number to create with 0 prefixed
+ * \return allocated(!) char array with number in digits, ten base.
+ */
+char *FixedDigitNumber(const int FragmentNumber, const int digits)
+{
+  char *returnstring;
+  int number = FragmentNumber;
+  int order = 0;
+  while (number != 0) { // determine number of digits needed
+    number = (int)floor(((double)number / 10.));
+    order++;
+    //Log() << Verbose(0) << "Number is " << number << ", order is " << order << "." << std::endl;
+  }
+  // allocate string
+  returnstring = new char[order + 2];
+  // terminate  and fill string array from end backward
+  returnstring[order] = '\0';
+  number = digits;
+  for (int i=order;i--;) {
+    returnstring[i] = '0' + (char)(number % 10);
+    number = (int)floor(((double)number / 10.));
+  }
+  //Log() << Verbose(0) << returnstring << endl;
+  return returnstring;
+};
Index: src/Fragmentation/helpers.hpp
===================================================================
--- src/Fragmentation/helpers.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/helpers.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,25 @@
+/** \file helpers.hpp
+ *
+ * Definitions of some helper functions for the parsing of value files.
+ *
+ */
+
+
+#ifndef FRAGMENTATION_HELPERS_HPP_
+#define FRAGMENTATION_HELPERS_HPP_
+
+/*********************************************** includes ***********************************/
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+// ======================================= FUNCTIONS ==========================================
+
+bool FilePresent(const char *filename, bool test);
+bool TestParams(int argc, char **argv);
+char *FixedDigitNumber(const int FragmentNumber, const int digits);
+
+
+#endif /* FRAGMENTATION_HELPERS_HPP_*/
Index: src/Fragmentation/joiner.cpp
===================================================================
--- src/Fragmentation/joiner.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/joiner.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,274 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/** \file joiner.cpp
+ *
+ * Takes evaluated fragments (energy and forces) and by reading the factors files determines total energy
+ * and each force for the whole molecule.
+ *
+ */
+
+//============================ INCLUDES ===========================
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <cstring>
+#include <cmath>
+
+#include "datacreator.hpp"
+#include "Element/periodentafel.hpp"
+#include "Fragmentation/defs.hpp"
+#include "Fragmentation/EnergyMatrix.hpp"
+#include "Fragmentation/ForceMatrix.hpp"
+#include "Fragmentation/helpers.hpp"
+#include "Fragmentation/HessianMatrix.hpp"
+#include "Fragmentation/KeySetsContainer.hpp"
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+
+//============================== MAIN =============================
+
+int main(int argc, char **argv)
+{
+  periodentafel *periode = NULL; // and a period table of all elements
+  EnergyMatrix Energy;
+  EnergyMatrix EnergyFragments;
+  
+  EnergyMatrix Hcorrection;
+  EnergyMatrix HcorrectionFragments;
+  
+  ForceMatrix Force;
+  ForceMatrix ForceFragments;
+
+  HessianMatrix Hessian;
+  HessianMatrix HessianFragments;
+  
+  ForceMatrix Shielding;
+  ForceMatrix ShieldingPAS;
+  ForceMatrix ShieldingFragments;
+  ForceMatrix ShieldingPASFragments;
+  ForceMatrix Chi;
+  ForceMatrix ChiPAS;
+  ForceMatrix ChiFragments;
+  ForceMatrix ChiPASFragments;
+  KeySetsContainer KeySet;  
+  stringstream prefix;
+  char *dir = NULL;
+  bool NoHCorrection = false;
+  bool NoHessian = false;
+
+  DoLog(0) && (Log() << Verbose(0) << "Joiner" << endl);
+  DoLog(0) && (Log() << Verbose(0) << "======" << endl);
+
+  // Get the command line options
+  if (argc < 3) {
+    DoLog(0) && (Log() << Verbose(0) << "Usage: " << argv[0] << " <inputdir> <prefix> [elementsdb]" << endl);
+    DoLog(0) && (Log() << Verbose(0) << "<inputdir>\ttherein the output of a molecuilder fragmentation is expected, each fragment with a subdir containing an energy.all and a forces.all file." << endl);
+    DoLog(0) && (Log() << Verbose(0) << "<prefix>\tprefix of energy and forces file." << endl);
+    DoLog(0) && (Log() << Verbose(0) << "[elementsdb]\tpath to elements database, needed for shieldings." << endl);
+    return 1;
+  } else {
+    dir = new char[strlen(argv[2]) + 2];
+    strcpy(dir, "/");
+    strcat(dir, argv[2]);
+  }
+  if (argc > 3) {
+    periode = new periodentafel;
+    periode->LoadPeriodentafel(argv[3]);
+  }
+
+  // Test the given directory
+  if (!TestParams(argc, argv))
+    return 1;
+
+  // +++++++++++++++++ PARSING +++++++++++++++++++++++++++++++
+
+  // ------------- Parse through all Fragment subdirs --------
+  if (!Energy.ParseFragmentMatrix(argv[1], dir, EnergySuffix, 0,0)) return 1;
+  if (!Hcorrection.ParseFragmentMatrix(argv[1], "", HCORRECTIONSUFFIX, 0,0)) {
+    NoHCorrection = true;
+    DoLog(0) && (Log() << Verbose(0) << "No HCorrection matrices found, skipping these." << endl);
+  }
+  if (!Force.ParseFragmentMatrix(argv[1], dir, ForcesSuffix, 0,0)) return 1;
+  if (!Hessian.ParseFragmentMatrix(argv[1], dir, HessianSuffix, 0,0)) {
+    NoHessian = true;
+    DoLog(0) && (Log() << Verbose(0) << "No hessian matrices found, skipping these." << endl);
+  }
+  if (periode != NULL) { // also look for PAS values
+    if (!Shielding.ParseFragmentMatrix(argv[1], dir, ShieldingSuffix, 1, 0)) return 1;
+    if (!ShieldingPAS.ParseFragmentMatrix(argv[1], dir, ShieldingPASSuffix, 1, 0)) return 1;
+    if (!Chi.ParseFragmentMatrix(argv[1], dir, ChiSuffix, 1, 0)) return 1;
+    if (!ChiPAS.ParseFragmentMatrix(argv[1], dir, ChiPASSuffix, 1, 0)) return 1;
+  }
+
+  // ---------- Parse the TE Factors into an array -----------------
+  if (!Energy.InitialiseIndices()) return 1;
+  if (!NoHCorrection) 
+    Hcorrection.InitialiseIndices();
+  
+  // ---------- Parse the Force indices into an array ---------------
+  if (!Force.ParseIndices(argv[1])) return 1;
+
+  // ---------- Parse the Hessian (=force) indices into an array ---------------
+  if (!NoHessian)
+    if (!Hessian.InitialiseIndices((class MatrixContainer *)&Force)) return 1;
+
+  // ---------- Parse the shielding indices into an array ---------------
+  if (periode != NULL) { // also look for PAS values
+    if(!Shielding.ParseIndices(argv[1])) return 1;
+    if(!ShieldingPAS.ParseIndices(argv[1])) return 1;
+    if(!Chi.ParseIndices(argv[1])) return 1;
+    if(!ChiPAS.ParseIndices(argv[1])) return 1;
+  }
+
+  // ---------- Parse the KeySets into an array ---------------
+  if (!KeySet.ParseKeySets(argv[1], Force.RowCounter, Force.MatrixCounter)) return 1;
+
+  if (!KeySet.ParseManyBodyTerms()) return 1;
+
+  if (!EnergyFragments.AllocateMatrix(Energy.Header, Energy.MatrixCounter, Energy.RowCounter, Energy.ColumnCounter)) return 1;
+  if (!NoHCorrection)  
+    HcorrectionFragments.AllocateMatrix(Hcorrection.Header, Hcorrection.MatrixCounter, Hcorrection.RowCounter, Hcorrection.ColumnCounter);
+  if (!ForceFragments.AllocateMatrix(Force.Header, Force.MatrixCounter, Force.RowCounter, Force.ColumnCounter)) return 1;
+  if (!NoHessian)
+    if (!HessianFragments.AllocateMatrix(Hessian.Header, Hessian.MatrixCounter, Hessian.RowCounter, Hessian.ColumnCounter)) return 1;
+  if (periode != NULL) { // also look for PAS values
+    if (!ShieldingFragments.AllocateMatrix(Shielding.Header, Shielding.MatrixCounter, Shielding.RowCounter, Shielding.ColumnCounter)) return 1;
+    if (!ShieldingPASFragments.AllocateMatrix(ShieldingPAS.Header, ShieldingPAS.MatrixCounter, ShieldingPAS.RowCounter, ShieldingPAS.ColumnCounter)) return 1;
+    if (!ChiFragments.AllocateMatrix(Chi.Header, Chi.MatrixCounter, Chi.RowCounter, Chi.ColumnCounter)) return 1;
+    if (!ChiPASFragments.AllocateMatrix(ChiPAS.Header, ChiPAS.MatrixCounter, ChiPAS.RowCounter, ChiPAS.ColumnCounter)) return 1;
+  }
+
+  // ----------- Resetting last matrices (where full QM values are stored right now)
+  if(!Energy.SetLastMatrix(0., 0)) return 1;
+  if(!Force.SetLastMatrix(0., 2)) return 1;
+  if (!NoHessian)
+    if (!Hessian.SetLastMatrix(0., 0)) return 1;
+  if (periode != NULL) { // also look for PAS values
+    if(!Shielding.SetLastMatrix(0., 2)) return 1;
+    if(!ShieldingPAS.SetLastMatrix(0., 2)) return 1;
+    if(!Chi.SetLastMatrix(0., 2)) return 1;
+    if(!ChiPAS.SetLastMatrix(0., 2)) return 1;
+  }
+
+  // +++++++++++++++++ SUMMING +++++++++++++++++++++++++++++++
+
+  // --------- sum up and write for each order----------------
+  for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
+    // --------- sum up energy --------------------
+    DoLog(0) && (Log() << Verbose(0) << "Summing energy of order " << BondOrder+1 << " ..." << endl);
+    if (!EnergyFragments.SumSubManyBodyTerms(Energy, KeySet, BondOrder)) return 1;
+    if (!NoHCorrection) { 
+      HcorrectionFragments.SumSubManyBodyTerms(Hcorrection, KeySet, BondOrder);
+      if (!Energy.SumSubEnergy(EnergyFragments, &HcorrectionFragments, KeySet, BondOrder, 1.)) return 1;
+      Hcorrection.SumSubEnergy(HcorrectionFragments, NULL, KeySet, BondOrder, 1.);
+    } else 
+      if (!Energy.SumSubEnergy(EnergyFragments, NULL, KeySet, BondOrder, 1.)) return 1;
+    // --------- sum up Forces --------------------
+    DoLog(0) && (Log() << Verbose(0) << "Summing forces of order " << BondOrder+1 << " ..." << endl);
+    if (!ForceFragments.SumSubManyBodyTerms(Force, KeySet, BondOrder)) return 1;
+    if (!Force.SumSubForces(ForceFragments, KeySet, BondOrder, 1.)) return 1;
+    // --------- sum up Hessian --------------------
+    if (!NoHessian) {
+      DoLog(0) && (Log() << Verbose(0) << "Summing Hessian of order " << BondOrder+1 << " ..." << endl);
+      if (!HessianFragments.SumSubManyBodyTerms(Hessian, KeySet, BondOrder)) return 1;
+      if (!Hessian.SumSubHessians(HessianFragments, KeySet, BondOrder, 1.)) return 1;
+    }
+    if (periode != NULL) { // also look for PAS values
+      DoLog(0) && (Log() << Verbose(0) << "Summing shieldings and susceptibilities of order " << BondOrder+1 << " ..." << endl);
+      if (!ShieldingFragments.SumSubManyBodyTerms(Shielding, KeySet, BondOrder)) return 1;
+      if (!Shielding.SumSubForces(ShieldingFragments, KeySet, BondOrder, 1.)) return 1;
+      if (!ShieldingPASFragments.SumSubManyBodyTerms(ShieldingPAS, KeySet, BondOrder)) return 1;
+      if (!ShieldingPAS.SumSubForces(ShieldingPASFragments, KeySet, BondOrder, 1.)) return 1;
+      if (!ChiFragments.SumSubManyBodyTerms(Chi, KeySet, BondOrder)) return 1;
+      if (!Chi.SumSubForces(ChiFragments, KeySet, BondOrder, 1.)) return 1;
+      if (!ChiPASFragments.SumSubManyBodyTerms(ChiPAS, KeySet, BondOrder)) return 1;
+      if (!ChiPAS.SumSubForces(ChiPASFragments, KeySet, BondOrder, 1.)) return 1;
+    }
+
+    // --------- write the energy and forces file --------------------
+    prefix.str(" ");
+    prefix << dir << OrderSuffix << (BondOrder+1);
+    DoLog(0) && (Log() << Verbose(0) << "Writing files " << argv[1] << prefix.str() << ". ..." << endl);
+    // energy
+    if (!Energy.WriteLastMatrix(argv[1], (prefix.str()).c_str(), EnergySuffix)) return 1;
+    // forces
+    if (!Force.WriteLastMatrix(argv[1], (prefix.str()).c_str(), ForcesSuffix)) return 1;
+    // hessian
+    if (!NoHessian)
+      if (!Hessian.WriteLastMatrix(argv[1], (prefix.str()).c_str(), HessianSuffix)) return 1;
+    // shieldings
+    if (periode != NULL) { // also look for PAS values
+      if (!Shielding.WriteLastMatrix(argv[1], (prefix.str()).c_str(), ShieldingSuffix)) return 1;
+      if (!ShieldingPAS.WriteLastMatrix(argv[1], (prefix.str()).c_str(), ShieldingPASSuffix)) return 1;
+      if (!Chi.WriteLastMatrix(argv[1], (prefix.str()).c_str(), ChiSuffix)) return 1;
+      if (!ChiPAS.WriteLastMatrix(argv[1], (prefix.str()).c_str(), ChiPASSuffix)) return 1;
+    }
+  }
+  // fragments
+  prefix.str(" ");
+  prefix << dir << EnergyFragmentSuffix;
+  if (!EnergyFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
+  if (!NoHCorrection) {
+    prefix.str(" ");
+    prefix << dir << HcorrectionFragmentSuffix;
+    if (!HcorrectionFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
+  }
+  prefix.str(" ");
+  prefix << dir << ForceFragmentSuffix;
+  if (!ForceFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
+  {
+    std::string fileprefix(FRAGMENTPREFIX);
+    fileprefix += ENERGYPERFRAGMENT;
+    if (!CreateDataFragment(EnergyFragments, KeySet, argv[1], fileprefix.c_str(), "fragment energy versus the Fragment No", "today", CreateEnergy)) return 1;
+  }
+  if (!NoHessian) {
+    prefix.str(" ");
+    prefix << dir << HessianFragmentSuffix;
+    if (!HessianFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
+  }
+  if (periode != NULL) { // also look for PAS values
+    prefix.str(" ");
+    prefix << dir << ShieldingFragmentSuffix;
+    if (!ShieldingFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
+    prefix.str(" ");
+    prefix << dir << ShieldingPASFragmentSuffix;
+    if (!ShieldingPASFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
+    prefix.str(" ");
+    prefix << dir << ChiFragmentSuffix;
+    if (!ChiFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
+    prefix.str(" ");
+    prefix << dir << ChiPASFragmentSuffix;
+    if (!ChiPASFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
+  }
+
+  // write last matrices as fragments into central dir (not subdir as above), for analyzer to know index bounds
+  if (!Energy.WriteLastMatrix(argv[1], dir, EnergyFragmentSuffix)) return 1;
+  if (!NoHCorrection) Hcorrection.WriteLastMatrix(argv[1], dir, HcorrectionFragmentSuffix);
+  if (!Force.WriteLastMatrix(argv[1], dir, ForceFragmentSuffix)) return 1;
+  if (!NoHessian)
+    if (!Hessian.WriteLastMatrix(argv[1], dir, HessianFragmentSuffix)) return 1;
+  if (periode != NULL) { // also look for PAS values
+    if (!Shielding.WriteLastMatrix(argv[1], dir, ShieldingFragmentSuffix)) return 1;
+    if (!ShieldingPAS.WriteLastMatrix(argv[1], dir, ShieldingPASFragmentSuffix)) return 1;
+    if (!Chi.WriteLastMatrix(argv[1], dir, ChiFragmentSuffix)) return 1;
+    if (!ChiPAS.WriteLastMatrix(argv[1], dir, ChiPASFragmentSuffix)) return 1;
+  }
+
+  // exit
+  delete(periode);
+  delete[](dir);
+  DoLog(0) && (Log() << Verbose(0) << "done." << endl);
+  return 0;
+};
+
+//============================ END ===========================
Index: src/Fragmentation/unittests/KeySetsContainerUnitTest.cpp
===================================================================
--- src/Fragmentation/unittests/KeySetsContainerUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/unittests/KeySetsContainerUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,91 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * KeySetsContainerUnitTest.cpp
+ *
+ *  Created on: Sep 16, 2011
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+using namespace std;
+
+#include <cppunit/CompilerOutputter.h>
+#include <cppunit/extensions/TestFactoryRegistry.h>
+#include <cppunit/ui/text/TestRunner.h>
+
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
+
+#include "Fragmentation/KeySetsContainer.hpp"
+
+#include "KeySetsContainerUnitTest.hpp"
+
+#ifdef HAVE_TESTRUNNER
+#include "UnitTestMain.hpp"
+#endif /*HAVE_TESTRUNNER*/
+
+/********************************************** Test classes **************************************/
+
+// Registers the fixture into the 'registry'
+CPPUNIT_TEST_SUITE_REGISTRATION( KeySetsContainerTest );
+
+
+void KeySetsContainerTest::setUp()
+{
+  Keys = new KeySetsContainer();
+};
+
+
+void KeySetsContainerTest::tearDown()
+{
+  delete Keys;
+};
+
+/** UnitTest for operator==()
+ */
+void KeySetsContainerTest::EqualityTest()
+{
+  // compare to self
+  CPPUNIT_ASSERT( *Keys == *Keys );
+
+  // create other instance
+  KeySetsContainer *Keys2 = new KeySetsContainer();
+  CPPUNIT_ASSERT( *Keys == *Keys2 );
+  Keys2->Order = 2;
+  CPPUNIT_ASSERT( *Keys != *Keys2 );
+  delete Keys2;
+};
+
+/** UnitTest for serialization
+ */
+void KeySetsContainerTest::SerializationTest()
+{
+  // write element to stream
+  std::stringstream stream;
+  boost::archive::text_oarchive oa(stream);
+  oa << Keys;
+
+  std::cout << "Contents of archive is " << stream.str() << std::endl;
+
+  // create and open an archive for input
+  boost::archive::text_iarchive ia(stream);
+  // read class state from archive
+  KeySetsContainer *Keys2;
+
+  ia >> Keys2;
+
+  CPPUNIT_ASSERT (*Keys == *Keys2);
+
+  delete Keys2;
+};
Index: src/Fragmentation/unittests/KeySetsContainerUnitTest.hpp
===================================================================
--- src/Fragmentation/unittests/KeySetsContainerUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/unittests/KeySetsContainerUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,41 @@
+/*
+ * KeySetsContainerUnitTest.hpp
+ *
+ *  Created on: Sep 16, 2011
+ *      Author: heber
+ */
+
+#ifndef KEYSETSCONTAINERUNITTEST_HPP_
+#define KEYSETSCONTAINERUNITTEST_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <cppunit/extensions/HelperMacros.h>
+
+class KeySetsContainer;
+
+/********************************************** Test classes **************************************/
+
+class KeySetsContainerTest : public CppUnit::TestFixture
+{
+    CPPUNIT_TEST_SUITE( KeySetsContainerTest) ;
+    CPPUNIT_TEST ( EqualityTest );
+    CPPUNIT_TEST ( SerializationTest );
+    CPPUNIT_TEST_SUITE_END();
+
+public:
+      void setUp();
+      void tearDown();
+      void EqualityTest();
+      void SerializationTest();
+
+private:
+      KeySetsContainer *Keys;
+
+};
+
+#endif /* KEYSETSCONTAINERUNITTEST_HPP_ */
Index: src/Fragmentation/unittests/Makefile.am
===================================================================
--- src/Fragmentation/unittests/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/unittests/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,39 @@
+# PLEASE adhere to the alphabetical ordering in this Makefile!
+# Also indentation by a single tab
+
+FRAGMENTATIONTESTSSOURCES = \
+	../Fragmentation/unittests/KeySetsContainerUnitTest.cpp \
+	../Fragmentation/unittests/MatrixContainerUnitTest.cpp
+
+FRAGMENTATIONTESTSHEADERS = \
+	../Fragmentation/unittests/KeySetsContainerUnitTest.hpp \
+	../Fragmentation/unittests/MatrixContainerUnitTest.hpp
+
+FRAGMENTATIONTESTS = \
+  KeySetsContainerUnitTest \
+  MatrixContainerUnitTest
+
+TESTS += $(FRAGMENTATIONTESTS)
+check_PROGRAMS += $(FRAGMENTATIONTESTS) 
+noinst_PROGRAMS += $(FRAGMENTATIONTESTS)
+
+FRAGMENTATIONLIBS = \
+	../libMolecuilderFragmentation.la \
+	../libMolecuilderHelpers.la \
+	${CodePatterns_LIBS} \
+	$(BOOST_LIB)
+
+
+KeySetsContainerUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+	../Fragmentation/unittests/KeySetsContainerUnitTest.cpp \
+	../Fragmentation/unittests/KeySetsContainerUnitTest.hpp
+KeySetsContainerUnitTest_LDADD = ${FRAGMENTATIONLIBS}
+
+MatrixContainerUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+	../Fragmentation/unittests/MatrixContainerUnitTest.cpp \
+	../Fragmentation/unittests/MatrixContainerUnitTest.hpp
+MatrixContainerUnitTest_LDADD = ${FRAGMENTATIONLIBS}
+
+
+
+#AUTOMAKE_OPTIONS = parallel-tests
Index: src/Fragmentation/unittests/MatrixContainerUnitTest.cpp
===================================================================
--- src/Fragmentation/unittests/MatrixContainerUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/unittests/MatrixContainerUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,91 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * MatrixContainerUnitTest.cpp
+ *
+ *  Created on: Sep 16, 2011
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+using namespace std;
+
+#include <cppunit/CompilerOutputter.h>
+#include <cppunit/extensions/TestFactoryRegistry.h>
+#include <cppunit/ui/text/TestRunner.h>
+
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
+
+#include "Fragmentation/MatrixContainer.hpp"
+
+#include "MatrixContainerUnitTest.hpp"
+
+#ifdef HAVE_TESTRUNNER
+#include "UnitTestMain.hpp"
+#endif /*HAVE_TESTRUNNER*/
+
+/********************************************** Test classes **************************************/
+
+// Registers the fixture into the 'registry'
+CPPUNIT_TEST_SUITE_REGISTRATION( MatrixContainerTest );
+
+
+void MatrixContainerTest::setUp()
+{
+  MC = new MatrixContainer();
+};
+
+
+void MatrixContainerTest::tearDown()
+{
+  delete MC;
+};
+
+/** UnitTest for operator==()
+ */
+void MatrixContainerTest::EqualityTest()
+{
+  // compare to self
+  CPPUNIT_ASSERT( *MC == *MC );
+
+  // create other instance
+  MatrixContainer *MC2 = new MatrixContainer();
+  CPPUNIT_ASSERT( *MC == *MC2 );
+  MC2->MatrixCounter = 2;
+  CPPUNIT_ASSERT( *MC != *MC2 );
+  delete MC2;
+};
+
+/** UnitTest for serialization
+ */
+void MatrixContainerTest::SerializationTest()
+{
+  // write element to stream
+  std::stringstream stream;
+  boost::archive::text_oarchive oa(stream);
+  oa << MC;
+
+  std::cout << "Contents of archive is " << stream.str() << std::endl;
+
+  // create and open an archive for input
+  boost::archive::text_iarchive ia(stream);
+  // read class state from archive
+  MatrixContainer *MC2;
+
+  ia >> MC2;
+
+  CPPUNIT_ASSERT (*MC == *MC2);
+
+  delete MC2;
+};
Index: src/Fragmentation/unittests/MatrixContainerUnitTest.hpp
===================================================================
--- src/Fragmentation/unittests/MatrixContainerUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Fragmentation/unittests/MatrixContainerUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,41 @@
+/*
+ * MatrixContainerUnitTest.hpp
+ *
+ *  Created on: Sep 16, 2011
+ *      Author: heber
+ */
+
+#ifndef MATRIXCONTAINERUNITTEST_HPP_
+#define MATRIXCONTAINERUNITTEST_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <cppunit/extensions/HelperMacros.h>
+
+class MatrixContainer;
+
+/********************************************** Test classes **************************************/
+
+class MatrixContainerTest : public CppUnit::TestFixture
+{
+    CPPUNIT_TEST_SUITE( MatrixContainerTest) ;
+    CPPUNIT_TEST ( EqualityTest );
+    CPPUNIT_TEST ( SerializationTest );
+    CPPUNIT_TEST_SUITE_END();
+
+public:
+      void setUp();
+      void tearDown();
+      void EqualityTest();
+      void SerializationTest();
+
+private:
+      MatrixContainer *MC;
+
+};
+
+#endif /* MATRIXCONTAINERUNITTEST_HPP_ */
Index: src/Graph/BondGraph.cpp
===================================================================
--- src/Graph/BondGraph.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Graph/BondGraph.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,5 +26,5 @@
 #include "Graph/BondGraph.hpp"
 #include "Box.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "CodePatterns/Info.hpp"
 #include "CodePatterns/Log.hpp"
@@ -32,6 +32,6 @@
 #include "CodePatterns/Verbose.hpp"
 #include "molecule.hpp"
-#include "parser.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
+#include "Fragmentation/MatrixContainer.hpp"
 #include "LinearAlgebra/Vector.hpp"
 #include "World.hpp"
@@ -39,4 +39,9 @@
 
 const double BondGraph::BondThreshold = 0.4;   //!< CSD threshold in bond check which is the width of the interval whose center is the sum of the covalent radii
+
+BondGraph::BondGraph() :
+    BondLengthMatrix(NULL),
+    IsAngstroem(true)
+{}
 
 BondGraph::BondGraph(bool IsA) :
@@ -47,4 +52,9 @@
 BondGraph::~BondGraph()
 {
+  CleanupBondLengthTable();
+}
+
+void BondGraph::CleanupBondLengthTable()
+{
   if (BondLengthMatrix != NULL) {
     delete(BondLengthMatrix);
@@ -63,4 +73,5 @@
     LOG(1, "MatrixContainer for Bond length already present, removing.");
     delete(BondLengthMatrix);
+    BondLengthMatrix = NULL;
   }
   TempContainer = new MatrixContainer;
@@ -199,7 +210,6 @@
                           if (status) { // create bond if distance is smaller
                             LOG(1, "ACCEPT: Adding Bond between " << *Walker << " and " << *OtherWalker << " in distance " << sqrt(distance) << ".");
-                            bond * Binder = new bond(Walker->father, OtherWalker->father, 1);
-                            Walker->father->RegisterBond(WorldTime::getTime(), Binder);
-                            OtherWalker->father->RegisterBond(WorldTime::getTime(), Binder);
+                            //const bond * Binder =
+                              Walker->father->addBond(WorldTime::getTime(), OtherWalker->father);
                             BondCount++;
                           } else {
@@ -223,2 +233,14 @@
 }
 
+bool BondGraph::operator==(const BondGraph &other) const
+{
+  if (IsAngstroem != other.IsAngstroem)
+    return false;
+  if (((BondLengthMatrix != NULL) && (other.BondLengthMatrix == NULL))
+      || ((BondLengthMatrix == NULL) && (other.BondLengthMatrix != NULL)))
+    return false;
+  if ((BondLengthMatrix != NULL) && (other.BondLengthMatrix != NULL))
+    if (*BondLengthMatrix != *other.BondLengthMatrix)
+      return false;
+  return true;
+}
Index: src/Graph/BondGraph.hpp
===================================================================
--- src/Graph/BondGraph.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Graph/BondGraph.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -20,4 +20,6 @@
 #include <iosfwd>
 
+#include <boost/serialization/array.hpp>
+
 #include "AtomSet.hpp"
 #include "Bond/bond.hpp"
@@ -26,5 +28,6 @@
 #include "CodePatterns/Range.hpp"
 #include "CodePatterns/Verbose.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
+#include "Fragmentation/MatrixContainer.hpp"
 #include "linkedcell.hpp"
 #include "IPointCloud.hpp"
@@ -65,4 +68,9 @@
    */
   bool LoadBondLengthTable(std::istream &input);
+
+  /** Removes allocated bond length table.
+   *
+   */
+  void CleanupBondLengthTable();
 
   /** Determines the maximum of all element::CovalentRadius for elements present in \a &Set.
@@ -230,7 +238,6 @@
 
       LOG(3, "INFO: Creating bond between atoms " << atom1 << " and " << atom2 << ".");
-      bond * const Binder = new bond(Walker, OtherWalker, 1);
-      Walker->RegisterBond(WorldTime::getTime(), Binder);
-      OtherWalker->RegisterBond(WorldTime::getTime(), Binder);
+      //const bond * Binder =
+          Walker->addBond(WorldTime::getTime(), OtherWalker);
       bondcounter++;
     }
@@ -267,14 +274,15 @@
     // remove every bond from the list
     for(iterator_type AtomRunner = Set.begin(); AtomRunner != Set.end(); ++AtomRunner) {
-      BondList& ListOfBonds = (*AtomRunner)->getListOfBonds();
-      for(BondList::iterator BondRunner = ListOfBonds.begin();
-          !ListOfBonds.empty();
-          BondRunner = ListOfBonds.begin()) {
-        ASSERT((*BondRunner)->Contains(*AtomRunner),
-            "BondGraph::cleanAdjacencyList() - "+
-            toString(*BondRunner)+" does not contain "+
-            toString(*AtomRunner)+".");
-        delete((*BondRunner));
-      }
+      (*AtomRunner)->removeAllBonds();
+//      BondList& ListOfBonds = (*AtomRunner)->getListOfBonds();
+//      for(BondList::iterator BondRunner = ListOfBonds.begin();
+//          !ListOfBonds.empty();
+//          BondRunner = ListOfBonds.begin()) {
+//        ASSERT((*BondRunner)->Contains(*AtomRunner),
+//            "BondGraph::cleanAdjacencyList() - "+
+//            toString(*BondRunner)+" does not contain "+
+//            toString(*AtomRunner)+".");
+//        delete((*BondRunner));
+//      }
     }
   }
@@ -300,6 +308,23 @@
   }
 
+  /** Equality comparator for class BondGraph.
+   *
+   * @param other other instance to compare to
+   * @return true - if equal in every member variable, except static
+   *         \a BondGraph::BondThreshold.
+   */
+  bool operator==(const BondGraph &other) const;
+
+  /** Unequality comparator for class BondGraph.
+   *
+   * @param other other instance to compare to
+   * @return false - if equal in every member variable, except static
+   *         \a BondGraph::BondThreshold.
+   */
+  bool operator!=(const BondGraph &other) const {
+    return !(*this == other);
+  }
+
 private:
-  static const double BondThreshold;
 
   /** Returns the BondLengthMatrix entry for a given index pair.
@@ -355,9 +380,5 @@
     // reset bond degrees
     for(iterator_type AtomRunner = Set.begin(); AtomRunner != Set.end(); ++AtomRunner) {
-      BondList &ListOfBonds = (*AtomRunner)->getListOfBonds();
-      for (BondList::iterator BondIter = ListOfBonds.begin();
-          BondIter != ListOfBonds.end();
-          ++BondIter)
-        (*BondIter)->BondDegree = 1;
+      (*AtomRunner)->resetBondDegree();
     }
   }
@@ -387,4 +408,26 @@
   }
 
+  bool operator==(const periodentafel &other) const;
+
+  bool operator!=(const periodentafel &other) const {
+    return !(*this == other);
+  }
+
+private:
+  // default constructor for serialization
+  BondGraph();
+
+  friend class boost::serialization::access;
+  // serialization
+  template<class Archive>
+  void serialize(Archive & ar, const unsigned int version)
+  {
+    //ar & const_cast<double &>(BondThreshold);
+    ar & BondLengthMatrix;
+    ar & IsAngstroem;
+  }
+
+  //!> half width of the interval for allowed bond distances
+  static const double BondThreshold;
   //!> Matrix with bond lenth per two elements
   MatrixContainer *BondLengthMatrix;
Index: src/Graph/CyclicStructureAnalysis.cpp
===================================================================
--- src/Graph/CyclicStructureAnalysis.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Graph/CyclicStructureAnalysis.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -28,5 +28,5 @@
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "molecule.hpp"
 
Index: src/Graph/unittests/BondGraphUnitTest.cpp
===================================================================
--- src/Graph/unittests/BondGraphUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Graph/unittests/BondGraphUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,210 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * BondGraphUnitTest.cpp
+ *
+ *  Created on: Oct 29, 2009
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+using namespace std;
+
+#include <cppunit/CompilerOutputter.h>
+#include <cppunit/extensions/TestFactoryRegistry.h>
+#include <cppunit/ui/text/TestRunner.h>
+
+// include headers that implement a archive in simple text format
+#include <boost/archive/text_oarchive.hpp>
+#include <boost/archive/text_iarchive.hpp>
+
+#include <iostream>
+#include <stdio.h>
+#include <cstring>
+
+#include "CodePatterns/Assert.hpp"
+
+#include "atom.hpp"
+#include "Bond/bond.hpp"
+#include "CodePatterns/Log.hpp"
+#include "Element/element.hpp"
+#include "Graph/BondGraph.hpp"
+#include "molecule.hpp"
+#include "Element/periodentafel.hpp"
+#include "World.hpp"
+#include "WorldTime.hpp"
+
+#include "BondGraphUnitTest.hpp"
+
+#ifdef HAVE_TESTRUNNER
+#include "UnitTestMain.hpp"
+#endif /*HAVE_TESTRUNNER*/
+
+/********************************************** Test classes **************************************/
+
+// Registers the fixture into the 'registry'
+CPPUNIT_TEST_SUITE_REGISTRATION( BondGraphTest );
+
+
+void BondGraphTest::setUp()
+{
+  atom *Walker = NULL;
+
+  // construct element
+  hydrogen = World::getInstance().getPeriode()->FindElement(1);
+  carbon = World::getInstance().getPeriode()->FindElement(6);
+  CPPUNIT_ASSERT(hydrogen != NULL && "could not find element hydrogen");
+  CPPUNIT_ASSERT(carbon != NULL && "could not find element carbon");
+
+  // construct molecule (tetraeder of hydrogens)
+  TestMolecule = World::getInstance().createMolecule();
+  CPPUNIT_ASSERT(TestMolecule != NULL && "could not create molecule");
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(carbon);
+  Walker->setPosition(Vector(1., 0., 1. ));
+  TestMolecule->AddAtom(Walker);
+
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(carbon);
+  Walker->setPosition(Vector(0., 1., 1. ));
+  TestMolecule->AddAtom(Walker);
+
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(carbon);
+  Walker->setPosition(Vector(1., 1., 0. ));
+  TestMolecule->AddAtom(Walker);
+
+  Walker = World::getInstance().createAtom();
+  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
+  Walker->setType(carbon);
+  Walker->setPosition(Vector(0., 0., 0. ));
+  TestMolecule->AddAtom(Walker);
+
+  // check that TestMolecule was correctly constructed
+  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
+
+  // create stream with table
+  test << ".\tH\tHe\tLi\tBe\tB\tC\n";
+  test << "H\t1.\t1.\t1.\t1.\t1.\t1.2\n";
+  test << "He\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "Li\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "Be\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "B\t1.\t1.\t1.\t1.\t1.\t1.\n";
+  test << "C\t1.2\t1.\t1.\t1.\t1.\t1.5\n";
+  // created bad stream (i.e. non-present file)
+  dummy.setstate(ios::eofbit);
+  CPPUNIT_ASSERT(dummy.eof());
+  BG = new BondGraph(true);
+  CPPUNIT_ASSERT(BG != NULL && "could not create BondGraph");
+};
+
+
+void BondGraphTest::tearDown()
+{
+  // remove the file
+  delete(BG);
+
+  // remove molecule
+  World::getInstance().destroyMolecule(TestMolecule);
+  // note that all the atoms, molecules, the tafel and the elements
+  // are all cleaned when the world is destroyed
+  World::purgeInstance();
+  logger::purgeInstance();
+};
+
+/** Tests whether setup worked.
+ */
+void BondGraphTest::SetupTest()
+{
+  CPPUNIT_ASSERT_EQUAL (false, TestMolecule->empty());
+  CPPUNIT_ASSERT_EQUAL ((size_t)4, TestMolecule->size());
+};
+
+/** UnitTest for BondGraphTest::LoadBondLengthTable().
+ */
+void BondGraphTest::LoadTableTest()
+{
+  CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(test) );
+  CPPUNIT_ASSERT_EQUAL( 1., BG->GetBondLength(0,0) );
+  CPPUNIT_ASSERT_EQUAL( 1.2, BG->GetBondLength(0,5) );
+  CPPUNIT_ASSERT_EQUAL( 1.5, BG->GetBondLength(5,5) );
+};
+
+/** UnitTest for BondGraphTest::CreateAdjacency().
+ */
+void BondGraphTest::ConstructGraphFromTableTest()
+{
+  molecule::iterator Walker = TestMolecule->begin();
+  molecule::iterator Runner = TestMolecule->begin();
+  Runner++;
+  CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(test) );
+  molecule::atomVector Set = TestMolecule->getAtomSet();
+  BG->CreateAdjacency(Set);
+  CPPUNIT_ASSERT( TestMolecule->getBondCount() != 0);
+  CPPUNIT_ASSERT_EQUAL( true , (*Walker)->IsBondedTo(WorldTime::getTime(), (*Runner)) );
+};
+
+/** UnitTest for BondGraphTest::CreateAdjacency().
+ */
+void BondGraphTest::ConstructGraphFromCovalentRadiiTest()
+{
+
+  CPPUNIT_ASSERT_EQUAL( false , BG->LoadBondLengthTable(dummy) );
+  molecule::atomVector Set = TestMolecule->getAtomSet();
+  BG->CreateAdjacency(Set);
+  CPPUNIT_ASSERT( TestMolecule->getBondCount() != 0);
+
+  // this cannot be assured using dynamic IDs
+  //CPPUNIT_ASSERT_EQUAL( true , Walker->IsBondedTo(Runner) );
+};
+
+/** UnitTest for operator==()
+ */
+void BondGraphTest::EqualityTest()
+{
+  // compare to self
+  CPPUNIT_ASSERT( *BG == *BG );
+
+  // create other instance
+  BondGraph *BG2 = new BondGraph(true);
+  CPPUNIT_ASSERT( *BG == *BG2 );
+  BG2->IsAngstroem = false;
+  CPPUNIT_ASSERT( *BG != *BG2 );
+  delete BG2;
+};
+
+/** UnitTest for serialization
+ */
+void BondGraphTest::SerializationTest()
+{
+  // write element to stream
+  std::stringstream stream;
+  boost::archive::text_oarchive oa(stream);
+  oa << BG;
+
+  std::cout << "Contents of archive is " << stream.str() << std::endl;
+
+  // create and open an archive for input
+  boost::archive::text_iarchive ia(stream);
+  // read class state from archive
+  BondGraph *BG2;
+
+  ia >> BG2;
+
+  CPPUNIT_ASSERT (*BG == *BG2);
+
+  delete BG2;
+};
+
Index: src/Graph/unittests/BondGraphUnitTest.hpp
===================================================================
--- src/Graph/unittests/BondGraphUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Graph/unittests/BondGraphUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,59 @@
+/*
+ * BondGraphUnitTest.hpp
+ *
+ *  Created on: Oct 29, 2009
+ *      Author: heber
+ */
+
+#ifndef BONDGRAPHUNITTEST_HPP_
+#define BONDGRAPHUNITTEST_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <cppunit/extensions/HelperMacros.h>
+
+
+class BondGraph;
+class element;
+class molecule;
+class periodentafel;
+
+/********************************************** Test classes **************************************/
+
+class BondGraphTest : public CppUnit::TestFixture
+{
+    CPPUNIT_TEST_SUITE( BondGraphTest) ;
+    CPPUNIT_TEST ( SetupTest );
+    CPPUNIT_TEST ( LoadTableTest );
+    CPPUNIT_TEST ( ConstructGraphFromTableTest );
+    CPPUNIT_TEST ( ConstructGraphFromCovalentRadiiTest );
+    CPPUNIT_TEST ( EqualityTest );
+    CPPUNIT_TEST ( SerializationTest );
+    CPPUNIT_TEST_SUITE_END();
+
+public:
+      void setUp();
+      void tearDown();
+      void SetupTest();
+      void LoadTableTest();
+      void ConstructGraphFromTableTest();
+      void ConstructGraphFromCovalentRadiiTest();
+      void EqualityTest();
+      void SerializationTest();
+
+private:
+
+      molecule *TestMolecule;
+      const element *hydrogen;
+      const element *carbon;
+
+      BondGraph *BG;
+      std::stringstream dummy;
+      std::stringstream test;
+};
+
+#endif /* BONDGRAPHUNITTEST_HPP_ */
Index: src/Graph/unittests/Makefile.am
===================================================================
--- src/Graph/unittests/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Graph/unittests/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,32 @@
+# PLEASE adhere to the alphabetical ordering in this Makefile!
+# Also indentation by a single tab
+
+GRAPHTESTSSOURCES = \
+	../Graph/unittests/BondGraphUnitTest.cpp
+
+GRAPHTESTSHEADERS = \
+	../Graph/unittests/BondGraphUnitTest.hpp
+
+GRAPHTESTS = \
+  BondGraphUnitTest
+
+TESTS += $(GRAPHTESTS)
+check_PROGRAMS += $(GRAPHTESTS) 
+noinst_PROGRAMS += $(GRAPHTESTS)
+
+GRAPHLIBS = \
+	../libMolecuilderUI.la \
+	../libMolecuilderGraph.la \
+	$(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la \
+	${CodePatterns_LIBS} \
+	$(BOOST_LIB)
+
+
+BondGraphUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+	../Graph/unittests/BondGraphUnitTest.cpp \
+	../Graph/unittests/BondGraphUnitTest.hpp
+BondGraphUnitTest_LDADD = ${GRAPHLIBS}
+
+
+
+#AUTOMAKE_OPTIONS = parallel-tests
Index: c/Hbondangle.db
===================================================================
--- src/Hbondangle.db	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,13 +1,0 @@
-# atomicnumber angles for single, double and triple bond (-1 no angle)
-1	180	-1	-1
-5	180	131.0	109.2
-6	180	120	109.47
-7	180	110	106.67
-8	180	104.5	-1
-14	180	120	109.47
-15	180	-1	-1
-16	180	-1	-1
-17	180 -1 -1
-20	180	120	109.47
-34	180 -1 -1
-35	180 -1 -1
Index: c/Hbonddistance.db
===================================================================
--- src/Hbonddistance.db	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,14 +1,0 @@
-#atomic number bond distances for single, double and triple bond (-1 no bond)
-1	0.74	-1	-1
-2	0.77429209	-1	-1
-5	1.23	1.19	1.18
-6	1.09	1.076	1.06
-7	1.04	1.02	1.01
-8	0.96	0.957	-1
-14	1.48	1.48	1.48
-15	1.42	-1	-1
-16	1.35	-1	-1
-17	1.29	-1	-1
-20	1.09	1.09	-1
-34	1.47	-1	-1
-35	1.44	-1	-1
Index: src/Helpers/Makefile.am
===================================================================
--- src/Helpers/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Helpers/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,52 @@
+# PLEASE adhere to the alphabetical ordering in this Makefile!
+# Also indentation by a single tab
+
+HELPERSSOURCE = \
+	Helpers/defs.cpp
+
+HELPERSHEADER = \
+	Helpers/defs.hpp \
+	Helpers/helpers.hpp
+
+
+
+noinst_LTLIBRARIES += libMolecuilderHelpers.la
+libMolecuilderHelpers_la_includedir = $(includedir)/MoleCuilder/Helpers/
+
+nobase_libMolecuilderHelpers_la_include_HEADERS = ${HELPERSHEADER}
+
+## Define the source file list for the "libexample-@MOLECUILDER_API_VERSION@.la"
+## target.  Note that @MOLECUILDER_API_VERSION@ is not interpreted by Automake and
+## will therefore be treated as if it were literally part of the target name,
+## and the variable name derived from that.
+## The file extension .cc is recognized by Automake, and makes it produce
+## rules which invoke the C++ compiler to produce a libtool object file (.lo)
+## from each source file.  Note that it is not necessary to list header files
+## which are already listed elsewhere in a _HEADERS variable assignment.
+libMolecuilderHelpers_la_SOURCES = ${HELPERSSOURCE}
+
+## Instruct libtool to include ABI version information in the generated shared
+## library file (.so).  The library ABI version is defined in configure.ac, so
+## that all version information is kept in one place.
+libMolecuilderHelpers_la_LDFLAGS = -version-info $(MOLECUILDER_SO_VERSION)
+
+## The generated configuration header is installed in its own subdirectory of
+## $(libdir).  The reason for this is that the configuration information put
+## into this header file describes the target platform the installed library
+## has been built for.  Thus the file must not be installed into a location
+## intended for architecture-independent files, as defined by the Filesystem
+## Hierarchy Standard (FHS).
+## The nodist_ prefix instructs Automake to not generate rules for including
+## the listed files in the distribution on 'make dist'.  Files that are listed
+## in _HEADERS variables are normally included in the distribution, but the
+## configuration header file is generated at configure time and should not be
+## shipped with the source tarball.
+#libMolecuilderHelpers_libincludedir = $(libdir)/MoleCuilder/include
+#nodist_libMolecuilderHelpers_libinclude_HEADERS = $(top_builddir)/libmolecuilder_config.h
+
+## Install the generated pkg-config file (.pc) into the expected location for
+## architecture-dependent package configuration information.  Occasionally,
+## pkg-config files are also used for architecture-independent data packages,
+## in which case the correct install location would be $(datadir)/pkgconfig.
+#pkgconfigdir = $(libdir)/pkgconfig
+#pkgconfig_DATA = $(top_builddir)/MoleCuilder.pc
Index: src/Helpers/defs.cpp
===================================================================
--- src/Helpers/defs.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Helpers/defs.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -59,4 +59,5 @@
 const char *STANDARDHBONDDISTANCEDB = "Hbonddistance.db";    //!< default filename of typial bond distance to hydrogen database
 const char *STANDARDHBONDANGLEDB = "Hbondangle.db";    //!< default filename of typial bond angle to hydrogen database
+const char *STANDARDCOLORDB = "color.db";    //!< default filename of typial bond angle to hydrogen database
 
 // some values
Index: src/Helpers/defs.hpp
===================================================================
--- src/Helpers/defs.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Helpers/defs.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -5,6 +5,6 @@
  */
 
-#ifndef DEFS_HPP_
-#define DEFS_HPP_
+#ifndef HELPERS_DEFS_HPP_
+#define HELPERS_DEFS_HPP_
 
 // include config.h
@@ -69,6 +69,7 @@
 extern "C" const char *STANDARDVALENCEDB;    //!< default filename of valence number per element database
 extern "C" const char *STANDARDORBITALDB;    //!< default filename of orbitals per element database
-extern "C" const char *STANDARDHBONDDISTANCEDB;    //!< default filename of typial bond distance to hydrogen database
-extern "C" const char *STANDARDHBONDANGLEDB;    //!< default filename of typial bond angle to hydrogen database
+extern "C" const char *STANDARDHBONDDISTANCEDB;    //!< default filename of typical bond distance to hydrogen database
+extern "C" const char *STANDARDHBONDANGLEDB;    //!< default filename of typical bond angle to hydrogen database
+extern "C" const char *STANDARDCOLORDB;    //!< default filename of color database
 
 // some values
@@ -88,3 +89,3 @@
 const extern unsigned int MAX_FRAGMENTATION_SKIPS;
 
-#endif /*DEFS_HPP_*/
+#endif /* HELPERS_DEFS_HPP_*/
Index: src/Helpers/helpers.hpp
===================================================================
--- src/Helpers/helpers.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Helpers/helpers.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -4,6 +4,6 @@
  */
 
-#ifndef HELPERS_HPP_
-#define HELPERS_HPP_
+#ifndef HELPERS_HELPERS_HPP_
+#define HELPERS_HELPERS_HPP_
 
 using namespace std;
@@ -51,3 +51,3 @@
 };
 
-#endif /*HELPERS_HPP_*/
+#endif /* HELPERS_HELPERS_HPP_*/
Index: src/Makefile.am
===================================================================
--- src/Makefile.am	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -5,7 +5,12 @@
 lib_LTLIBRARIES =
 noinst_LTLIBRARIES =
+bin_PROGRAMS =
 
 include Actions/Makefile.am
+include Analysis/Makefile.am
+include Element/Makefile.am
 include Graph/Makefile.am
+include Helpers/Makefile.am
+include Fragmentation/Makefile.am
 include Parser/Makefile.am
 include RandomNumbers/Makefile.am
@@ -13,5 +18,5 @@
 include UIElements/Makefile.am
 
-AM_LDFLAGS = -ldl
+AM_LDFLAGS = -ldl ${BOOST_LDFLAGS}
 AM_CPPFLAGS = ${BOOST_CPPFLAGS} ${CodePatterns_CFLAGS}
 
@@ -24,4 +29,5 @@
   atom_graphnode.cpp \
   atom_graphnodeinfo.cpp \
+  atom_observable.cpp \
   atom_particleinfo.cpp
 ATOMHEADER = \
@@ -32,14 +38,8 @@
   atom_graphnode.hpp \
   atom_graphnodeinfo.hpp \
+  atom_observable.hpp \
   atom_particleinfo.hpp \
   AtomicInfo.hpp \
   AtomSet.hpp
-
-ANALYSISSOURCE = \
-  analysis_bonds.cpp \
-  analysis_correlation.cpp
-ANALYSISHEADER = \
-  analysis_bonds.hpp \
-  analysis_correlation.hpp
 
 BONDSOURCE = \
@@ -113,11 +113,4 @@
 	Dynamics/VerletForceIntegration.hpp
 
-HELPERSSOURCE = \
-	Helpers/defs.cpp
-
-HELPERSHEADER = \
-	Helpers/defs.hpp \
-	Helpers/helpers.hpp
-
 THERMOSTATSOURCE = \
   Thermostats/Berendsen.cpp \
@@ -139,42 +132,42 @@
 
 TESSELATIONSOURCE = \
-  BoundaryLineSet.cpp \
-  BoundaryPointSet.cpp \
-  BoundaryPolygonSet.cpp \
-  BoundaryTriangleSet.cpp \
-  CandidateForTesselation.cpp \
-  tesselation.cpp \
-  tesselationhelpers.cpp \
-  TesselPoint.cpp
+  Tesselation/boundary.cpp \
+  Tesselation/BoundaryLineSet.cpp \
+  Tesselation/BoundaryPointSet.cpp \
+  Tesselation/BoundaryPolygonSet.cpp \
+  Tesselation/BoundaryTriangleSet.cpp \
+  Tesselation/CandidateForTesselation.cpp \
+  Tesselation/ellipsoid.cpp \
+  Tesselation/tesselation.cpp \
+  Tesselation/tesselationhelpers.cpp \
+  Tesselation/TesselPoint.cpp \
+  Tesselation/triangleintersectionlist.cpp
   
 TESSELATIONHEADER = \
-  BoundaryLineSet.hpp \
-  BoundaryMaps.hpp \
-  BoundaryPointSet.hpp \
-  BoundaryPolygonSet.hpp \
-  BoundaryTriangleSet.hpp \
-  CandidateForTesselation.hpp \
+  Tesselation/boundary.hpp \
+  Tesselation/BoundaryLineSet.hpp \
+  Tesselation/BoundaryMaps.hpp \
+  Tesselation/BoundaryPointSet.hpp \
+  Tesselation/BoundaryPolygonSet.hpp \
+  Tesselation/BoundaryTriangleSet.hpp \
+  Tesselation/CandidateForTesselation.hpp \
+  Tesselation/ellipsoid.hpp \
   IPointCloud.hpp \
   PointCloudAdaptor.hpp \
-  tesselation.hpp \
-  tesselationhelpers.hpp \
-  TesselPoint.hpp
+  Tesselation/tesselation.hpp \
+  Tesselation/tesselationhelpers.hpp \
+  Tesselation/TesselPoint.hpp \
+  Tesselation/triangleintersectionlist.hpp
 
 MOLECUILDERSOURCE = \
-  ${ANALYSISSOURCE} \
   ${ATOMSOURCE} \
   ${BONDSOURCE} \
   ${DESCRIPTORSOURCE} \
   ${DYNAMICSSOURCE} \
-  ${HELPERSSOURCE} \
   ${THERMOSTATSOURCE} \
   ${TESSELATIONSOURCE} \
-  boundary.cpp \
   Box.cpp \
   config.cpp \
   ConfigFileBuffer.cpp \
-  element.cpp \
-  elements_db.cpp \
-  ellipsoid.cpp \
   Formula.cpp \
   graph.cpp \
@@ -185,8 +178,5 @@
   molecule_geometry.cpp \
   molecule_graph.cpp \
-  parser.cpp \
-  periodentafel.cpp \
   ThermoStatContainer.cpp \
-  triangleintersectionlist.cpp \
   UIElements/UIFactory.cpp \
   version.c \
@@ -195,5 +185,4 @@
 
 MOLECUILDERHEADER = \
-  ${ANALYSISHEADER} \
   ${ATOMHEADER} \
   ${BONDHEADER} \
@@ -201,22 +190,14 @@
   ${DESCRIPTORIMPLHEADER} \
   ${DYNAMICSHEADER} \
-  ${HELPERSHEADER} \
   ${THERMOSTATHEADER} \
   ${TESSELATIONHEADER} \
-  boundary.hpp \
   Box.hpp \
   config.hpp \
   ConfigFileBuffer.hpp \
-  element.hpp \
-  elements_db.hpp \
-  ellipsoid.hpp \
   Formula.hpp \
   graph.hpp \
   linkedcell.hpp \
   molecule.hpp \
-  parser.hpp \
-  periodentafel.hpp \
   ThermoStatContainer.hpp \
-  triangleintersectionlist.hpp \
   types.hpp \
   UIElements/UIFactory.hpp \
@@ -271,5 +252,5 @@
 
 noinst_LIBRARIES = libmenu.a
-bin_PROGRAMS = molecuilder molecuildergui joiner analyzer
+bin_PROGRAMS += molecuilder molecuildergui joiner analyzer
 EXTRA_PROGRAMS = unity
 
@@ -278,5 +259,5 @@
 libmenu_a_SOURCES = ${UISOURCE} ${UIHEADER} 
 
-molecuilder_DATA = elements.db valence.db orbitals.db Hbonddistance.db Hbondangle.db
+molecuilder_DATA = Element/elements.db Element/valence.db Element/orbitals.db Element/Hbonddistance.db Element/Hbondangle.db
 
 molecuilder_CXXFLAGS = $(AM_CPPFLAGS) 
@@ -310,20 +291,18 @@
 	$(GUI_LIBS)
 
-joiner_SOURCES = joiner.cpp datacreator.cpp datacreator.hpp periodentafel.hpp
+joiner_SOURCES = Fragmentation/joiner.cpp Fragmentation/datacreator.cpp Fragmentation/datacreator.hpp
 joiner_LDADD = \
-	libMolecuilder.la \
-	libMolecuilderParser.la \
-	libMolecuilderShapes.la \
-	libMolecuilderRandomNumbers.la \
+	libMolecuilderFragmentation.la \
+	libMolecuilderHelpers.la \
+	libMolecuilderElement.la \
 	$(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la \
 	${CodePatterns_LIBS} \
 	$(BOOST_THREAD_LIBS)
 
-analyzer_SOURCES = analyzer.cpp datacreator.cpp periodentafel.hpp datacreator.hpp 
+analyzer_SOURCES = Fragmentation/analyzer.cpp Fragmentation/datacreator.cpp Fragmentation/datacreator.hpp
 analyzer_LDADD = \
-	libMolecuilder.la \
-	libMolecuilderParser.la \
-	libMolecuilderShapes.la \
-	libMolecuilderRandomNumbers.la \
+	libMolecuilderFragmentation.la \
+	libMolecuilderHelpers.la \
+	libMolecuilderElement.la \
 	$(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la \
 	${CodePatterns_LIBS} \
Index: src/Parser/FormatParser.cpp
===================================================================
--- src/Parser/FormatParser.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/FormatParser.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,7 +30,10 @@
 FormatParser::FormatParser() :
   Observer("FormatParser"),
+  parameters(NULL),
   saveStream(NULL)
 {
   ChangeTracker::getInstance().signOn(this);
+  World::getInstance().signOn(this, World::getInstance().getChannel(World::AtomInserted));
+  World::getInstance().signOn(this, World::getInstance().getChannel(World::AtomRemoved));
 }
 
@@ -40,4 +43,6 @@
 FormatParser::~FormatParser() {
   ChangeTracker::getInstance().signOff(this);
+  World::getInstance().signOff(this, World::getInstance().getChannel(World::AtomInserted));
+  World::getInstance().signOff(this, World::getInstance().getChannel(World::AtomRemoved));
 }
 
@@ -57,4 +62,23 @@
 
 /**
+ * With this, each format parser is informed about specific changes in the World.
+ */
+void FormatParser::recieveNotification(Observable *publisher, Notification_ptr notification) {
+  switch (notification->getChannelNo()) {
+    case World::AtomInserted:
+      AtomInserted(World::getInstance().lastChanged<atom>()->getId());
+      break;
+    case World::AtomRemoved:
+      AtomRemoved(World::getInstance().lastChanged<atom>()->getId());
+      break;
+    default:
+      ASSERT(0,
+          "FormatParser::recieveNotification() - unknown notification "
+          +toString(notification->getChannelNo())+" received.");
+      break;
+  }
+}
+
+/**
  * The observable can tell when it dies.
  */
Index: src/Parser/FormatParser.hpp
===================================================================
--- src/Parser/FormatParser.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/FormatParser.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -17,5 +17,9 @@
 #include "CodePatterns/Observer.hpp"
 #include "ChangeTracker.hpp"
-#include "parser.hpp"
+#include "FormatParser_Parameters.hpp"
+
+namespace MoleCuilder {
+  class MoleculeLoadAction;
+}
 
 class atom;
@@ -25,4 +29,5 @@
  */
 class FormatParser : public Observer {
+  friend class MoleCuilder::MoleculeLoadAction;
 public:
   FormatParser();
@@ -31,8 +36,17 @@
   virtual void load(std::istream* file)=0;
   void setOstream(std::ostream* file);
+
+protected:
   void update(Observable *publisher);
+  void recieveNotification(Observable *publisher, Notification_ptr notification);
   void subjectKilled(Observable *publisher);
 
+  // these functions are called when atoms are inserted or removed
+  virtual void AtomInserted(atomId_t) {};
+  virtual void AtomRemoved(atomId_t) {};
+
+  FormatParser_Parameters *parameters;
 private:
+
   std::ostream* saveStream;
 };
Index: src/Parser/FormatParser_Parameters.hpp
===================================================================
--- src/Parser/FormatParser_Parameters.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Parser/FormatParser_Parameters.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,37 @@
+/*
+ * FormatParser_Parameters.hpp
+ *
+ *  Created on: Sep 5, 2011
+ *      Author: heber
+ */
+
+#ifndef FORMATPARSER_PARAMETERS_HPP_
+#define FORMATPARSER_PARAMETERS_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/Clone.hpp"
+
+/** This class is an interface to the internal parameters of any FormatParser.
+ *
+ * We need this for undo/redoing LoadAction.
+ *
+ */
+class FormatParser_Parameters : public Clone<FormatParser_Parameters>
+{
+public:
+  FormatParser_Parameters() {}
+  ~FormatParser_Parameters() {}
+
+  /** Makes this instance a clone of given \a _instance.
+   *
+   * @param _instance instance to clone
+   */
+  virtual void makeClone(const FormatParser_Parameters & _instance)=0;
+};
+
+
+#endif /* FORMATPARSER_PARAMETERS_HPP_ */
Index: src/Parser/Makefile.am
===================================================================
--- src/Parser/Makefile.am	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -20,4 +20,5 @@
   Parser/ChangeTracker.hpp \
   Parser/FormatParser.hpp \
+  Parser/FormatParser_Parameters.hpp \
   Parser/FormatParserStorage.hpp \
   Parser/MpqcParser.hpp \
Index: src/Parser/MpqcParser.cpp
===================================================================
--- src/Parser/MpqcParser.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/MpqcParser.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -25,8 +25,9 @@
 
 #include "MpqcParser.hpp"
+#include "MpqcParser_Parameters.hpp"
 
 #include "atom.hpp"
 #include "config.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "molecule.hpp"
 #include "CodePatterns/Log.hpp"
@@ -34,5 +35,5 @@
 #include "CodePatterns/Verbose.hpp"
 #include "LinearAlgebra/Vector.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 #include "World.hpp"
 
@@ -42,5 +43,7 @@
  */
 MpqcParser::MpqcParser()
-{}
+{
+  parameters = new MpqcParser_Parameters();
+}
 
 /** Destructor of MpqcParser.
@@ -48,5 +51,7 @@
  */
 MpqcParser::~MpqcParser()
-{}
+{
+  delete parameters;
+}
 
 /** Load an MPQC config file into the World.
@@ -123,5 +128,5 @@
         std::string value(*tok_iter);
         std::stringstream linestream("theory = "+value);
-        linestream >> params;
+        linestream >> getParams();
       } else if (linestring.find("integrals<") != string::npos) { // get theory
         tokenizer tokens(linestring, angularsep);
@@ -132,5 +137,5 @@
         std::string value(*tok_iter);
         std::stringstream linestream("integration = "+value);
-        linestream >> params;
+        linestream >> getParams();
       } else if ((linestring.find("molecule") == string::npos) && (linestring.find("basis") == string::npos)){
         // molecule and basis must not be parsed in this section
@@ -142,7 +147,7 @@
         std::string key;
         whitespacefilter >> ws >> key;
-        if (params.haveParam(key)) {
+        if (getParams().haveParam(key)) {
           std::stringstream linestream(linestring);
-          linestream >> params;
+          linestream >> getParams();
         } else { // unknown keys are simply ignored as long as parser is incomplete
           DoLog(2) && (Log() << Verbose(2) << "INFO: '"+key+"' is unknown and ignored." << std::endl);
@@ -165,5 +170,5 @@
       if (key == "name") {
         std::stringstream linestream("basis = "+value);
-        linestream >> params;
+        linestream >> getParams();
       }
     }
@@ -183,5 +188,5 @@
       if (key == "name") {
         std::stringstream linestream("aux_basis = "+value);
-        linestream >> params;
+        linestream >> getParams();
       }
     }
@@ -214,10 +219,10 @@
 {
   Vector center;
-  vector<atom *> allatoms = World::getInstance().getAllAtoms();
+//  vector<atom *> allatoms = World::getInstance().getAllAtoms();
 
   // calculate center
-  for (vector<atom *>::iterator runner = allatoms.begin();runner != allatoms.end(); ++runner)
+  for (std::vector<atom *>::const_iterator runner = atoms.begin();runner != atoms.end(); ++runner)
     center += (*runner)->getPosition();
-  center.Scale(1./(double)allatoms.size());
+  center.Scale(1./(double)atoms.size());
 
   // first without hessian
@@ -227,57 +232,57 @@
     *file << "% Created by MoleCuilder" << endl;
     *file << "mpqc: (" << endl;
-    *file << "\tsavestate = " << params.getString(MpqcParser_Parameters::savestateParam) << endl;
-    *file << "\tdo_gradient = " << params.getString(MpqcParser_Parameters::do_gradientParam) << endl;
-    if (params.getBool(MpqcParser_Parameters::hessianParam)) {
+    *file << "\tsavestate = " << getParams().getString(MpqcParser_Parameters::savestateParam) << endl;
+    *file << "\tdo_gradient = " << getParams().getString(MpqcParser_Parameters::do_gradientParam) << endl;
+    if (getParams().getBool(MpqcParser_Parameters::hessianParam)) {
       *file << "\tfreq<MolecularFrequencies>: (" << endl;
       *file << "\t\tmolecule=$:molecule" << endl;
       *file << "\t)" << endl;
     }
-    switch (params.getTheory()) {
+    switch (getParams().getTheory()) {
       case MpqcParser_Parameters::CLHF:
-        *file << "\tmole<" << params.getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
+        *file << "\tmole<" << getParams().getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
         *file << "\t\tmolecule = $:molecule" << endl;
         *file << "\t\tbasis = $:basis" << endl;
-        *file << "\t\tmaxiter = " << toString(params.getInt(MpqcParser_Parameters::maxiterParam))<< endl;
-        *file << "\t\tmemory = " << toString(params.getInt(MpqcParser_Parameters::memoryParam)) << endl;
+        *file << "\t\tmaxiter = " << toString(getParams().getInt(MpqcParser_Parameters::maxiterParam))<< endl;
+        *file << "\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
         *file << "\t)" << endl;
         break;
       case MpqcParser_Parameters::CLKS:
-        *file << "\tmole<" << params.getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
+        *file << "\tmole<" << getParams().getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
         *file << "\t\tfunctional<StdDenFunctional>:(name=B3LYP)" << endl;
         *file << "\t\tmolecule = $:molecule" << endl;
         *file << "\t\tbasis = $:basis" << endl;
-        *file << "\t\tmaxiter = " << toString(params.getInt(MpqcParser_Parameters::maxiterParam))<< endl;
-        *file << "\t\tmemory = " << toString(params.getInt(MpqcParser_Parameters::memoryParam)) << endl;
+        *file << "\t\tmaxiter = " << toString(getParams().getInt(MpqcParser_Parameters::maxiterParam))<< endl;
+        *file << "\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
         *file << "\t)" << endl;
         break;
       case MpqcParser_Parameters::MBPT2:
-        *file << "\tmole<" << params.getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
+        *file << "\tmole<" << getParams().getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
         *file << "\t\tbasis = $:basis" << endl;
         *file << "\t\tmolecule = $:molecule" << endl;
-        *file << "\t\tmemory = " << toString(params.getInt(MpqcParser_Parameters::memoryParam)) << endl;
+        *file << "\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
         *file << "\t\treference<CLHF>: (" << endl;
-        *file << "\t\t\tmaxiter = " << toString(params.getInt(MpqcParser_Parameters::maxiterParam))<< endl;
+        *file << "\t\t\tmaxiter = " << toString(getParams().getInt(MpqcParser_Parameters::maxiterParam))<< endl;
         *file << "\t\t\tbasis = $:basis" << endl;
         *file << "\t\t\tmolecule = $:molecule" << endl;
-        *file << "\t\t\tmemory = " << toString(params.getInt(MpqcParser_Parameters::memoryParam)) << endl;
+        *file << "\t\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
         *file << "\t\t)" << endl;
         *file << "\t)" << endl;
         break;
       case MpqcParser_Parameters::MBPT2_R12:
-        *file << "\tmole<" << params.getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
+        *file << "\tmole<" << getParams().getString(MpqcParser_Parameters::theoryParam) << ">: (" << endl;
         *file << "\t\tmolecule = $:molecule" << endl;
         *file << "\t\tbasis = $:basis" << endl;
         *file << "\t\taux_basis = $:abasis" << endl;
-        *file << "\t\tstdapprox = \"" << params.getString(MpqcParser_Parameters::stdapproxParam) << "\"" << endl;
-        *file << "\t\tnfzc = " << toString(params.getInt(MpqcParser_Parameters::nfzcParam)) << endl;
-        *file << "\t\tmemory = " << toString(params.getInt(MpqcParser_Parameters::memoryParam)) << endl;
+        *file << "\t\tstdapprox = \"" << getParams().getString(MpqcParser_Parameters::stdapproxParam) << "\"" << endl;
+        *file << "\t\tnfzc = " << toString(getParams().getInt(MpqcParser_Parameters::nfzcParam)) << endl;
+        *file << "\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
         *file << "\t\tintegrals<IntegralCints>:()" << endl;
         *file << "\t\treference<CLHF>: (" << endl;
         *file << "\t\t\tmolecule = $:molecule" << endl;
         *file << "\t\t\tbasis = $:basis" << endl;
-        *file << "\t\t\tmaxiter = " << toString(params.getInt(MpqcParser_Parameters::maxiterParam)) << endl;
-        *file << "\t\t\tmemory = " << toString(params.getInt(MpqcParser_Parameters::memoryParam)) << endl;
-        *file << "\t\t\tintegrals<" << params.getString(MpqcParser_Parameters::integrationParam) << ">:()" << endl;
+        *file << "\t\t\tmaxiter = " << toString(getParams().getInt(MpqcParser_Parameters::maxiterParam)) << endl;
+        *file << "\t\t\tmemory = " << toString(getParams().getInt(MpqcParser_Parameters::memoryParam)) << endl;
+        *file << "\t\t\tintegrals<" << getParams().getString(MpqcParser_Parameters::integrationParam) << ">:()" << endl;
         *file << "\t\t)" << endl;
         *file << "\t)" << endl;
@@ -293,5 +298,5 @@
     *file << "\t{ atoms geometry } = {" << endl;
     // output of atoms
-    for (vector<atom *>::iterator AtomRunner = allatoms.begin(); AtomRunner != allatoms.end(); ++AtomRunner) {
+    for (std::vector<atom *>::const_iterator AtomRunner = atoms.begin(); AtomRunner != atoms.end(); ++AtomRunner) {
       (*AtomRunner)->OutputMPQCLine(file, &center);
     }
@@ -299,11 +304,11 @@
     *file << ")" << endl;
     *file << "basis<GaussianBasisSet>: (" << endl;
-    *file << "\tname = \"" << params.getString(MpqcParser_Parameters::basisParam) << "\"" << endl;
+    *file << "\tname = \"" << getParams().getString(MpqcParser_Parameters::basisParam) << "\"" << endl;
     *file << "\tmolecule = $:molecule" << endl;
     *file << ")" << endl;
-    if (params.getTheory() == MpqcParser_Parameters::MBPT2_R12) {
+    if (getParams().getTheory() == MpqcParser_Parameters::MBPT2_R12) {
       *file << "% auxiliary basis set specification" << endl;
       *file << "\tabasis<GaussianBasisSet>: (" << endl;
-      *file << "\tname = \"" << params.getString(MpqcParser_Parameters::aux_basisParam) << "\"" << endl;
+      *file << "\tname = \"" << getParams().getString(MpqcParser_Parameters::aux_basisParam) << "\"" << endl;
       *file << "\tmolecule = $:molecule" << endl;
       *file << ")" << endl;
@@ -312,7 +317,3 @@
 }
 
-MpqcParser_Parameters & MpqcParser::getParams()
-{
-  return params;
-}
-
+
Index: src/Parser/MpqcParser.hpp
===================================================================
--- src/Parser/MpqcParser.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/MpqcParser.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -29,5 +29,5 @@
 
   MpqcParser();
-  ~MpqcParser();
+  virtual ~MpqcParser();
   void load(std::istream* file);
   void save(std::ostream* file, const std::vector<atom *> &atoms);
@@ -37,8 +37,5 @@
    * @return reference to parameter class
    */
-  MpqcParser_Parameters & getParams();
-
-private:
-  MpqcParser_Parameters params;
+  MpqcParser_Parameters & getParams() { return *static_cast<MpqcParser_Parameters *>(parameters); }
 };
 
Index: src/Parser/MpqcParser_Parameters.cpp
===================================================================
--- src/Parser/MpqcParser_Parameters.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/MpqcParser_Parameters.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -35,4 +35,9 @@
 
 MpqcParser_Parameters::MpqcParser_Parameters()
+{
+  Init();
+}
+
+void MpqcParser_Parameters::Init()
 {
   // add all known basis
@@ -106,4 +111,41 @@
 
   initParameters();
+}
+
+MpqcParser_Parameters::MpqcParser_Parameters(const MpqcParser_Parameters & state)
+{
+  // init
+  Init();
+
+  // copy values
+  copyParameters(state);
+}
+
+void MpqcParser_Parameters::copyParameters(const MpqcParser_Parameters & state)
+{
+  appendParameter(hessianParam, state.getBool(hessianParam));
+  appendParameter(savestateParam, state.getBool(savestateParam));
+  appendParameter(do_gradientParam, state.getBool(do_gradientParam));
+  appendParameter(maxiterParam, state.getInt(maxiterParam));
+  appendParameter(memoryParam, state.getInt(memoryParam));
+  appendParameter(stdapproxParam, state.getString(stdapproxParam));
+  appendParameter(nfzcParam, state.getInt(nfzcParam));
+  appendParameter(basisParam, state.getString(basisParam));
+  appendParameter(aux_basisParam, state.getString(aux_basisParam));
+  appendParameter(integrationParam, state.getIntegration());
+  appendParameter(theoryParam, state.getTheory());
+}
+
+FormatParser_Parameters* MpqcParser_Parameters::clone() const
+{
+  //LOG(3, "Cloning parameters.");
+  MpqcParser_Parameters *instance = new MpqcParser_Parameters(*this);
+  return instance;
+}
+
+void MpqcParser_Parameters::makeClone(const FormatParser_Parameters & _state)
+{
+  //LOG(3, "Cloning parameters from other instance.");
+  copyParameters(static_cast<const MpqcParser_Parameters &>(_state));
 }
 
@@ -235,7 +277,7 @@
     std::string tmp;
     _desired >> tmp;
-    if (tmp == "yes") {
+    if ((tmp == "yes") || (tmp == "1")) {
       params[_param] = bool(true);
-    } else if (tmp == "no") {
+    } else if ((tmp == "no") || (tmp == "0")) {
       params[_param] = bool(false);
     } else {
@@ -279,15 +321,17 @@
 }
 
-enum MpqcParser_Parameters::Parameters MpqcParser_Parameters::getParam(std::string _name)
-{
-  return ParamLookup[_name];
-}
-
-enum MpqcParser_Parameters::IntegrationMethod MpqcParser_Parameters::getIntegration()
-{
+enum MpqcParser_Parameters::Parameters MpqcParser_Parameters::getParam(std::string _name) const
+{
+  ParamLookupType::const_iterator iter = ParamLookup.find(_name);
+  return iter->second;
+}
+
+enum MpqcParser_Parameters::IntegrationMethod MpqcParser_Parameters::getIntegration() const
+{
+  parameterlist::const_iterator iter = params.find(integrationParam);
   enum IntegrationMethod value;
   // TODO: throw exception instead of eLog()
 //  try {
-    value = boost::any_cast<enum IntegrationMethod>(params[integrationParam]);
+    value = boost::any_cast<enum IntegrationMethod>(iter->second);
 //  } catch(const boost::bad_any_cast &) {
 //    DoeLog(0) && (eLog() << Verbose(0)
@@ -298,10 +342,11 @@
 }
 
-enum MpqcParser_Parameters::Theory MpqcParser_Parameters::getTheory()
-{
+enum MpqcParser_Parameters::Theory MpqcParser_Parameters::getTheory() const
+{
+  parameterlist::const_iterator iter = params.find(theoryParam);
   enum Theory value;
   // TODO: throw exception instead of eLog()
 //  try {
-    value = boost::any_cast<enum Theory>(params[theoryParam]);
+    value = boost::any_cast<enum Theory>(iter->second);
 //  } catch(const boost::bad_any_cast &) {
 //    DoeLog(0) && (eLog() << Verbose(0)
@@ -312,5 +357,5 @@
 }
 
-std::string MpqcParser_Parameters::getString(enum Parameters _param)
+std::string MpqcParser_Parameters::getString(enum Parameters _param) const
 {
   std::string value;
@@ -318,9 +363,10 @@
   enum Theory Tindex;
   bool test;
+  parameterlist::const_iterator iter = params.find(_param);
   switch (_param) {
     case hessianParam:
     case savestateParam:
     case do_gradientParam:
-      test = boost::any_cast<bool>(params[_param]);
+      test = boost::any_cast<bool>(iter->second);
       if (test)
         value = "yes";
@@ -331,5 +377,5 @@
       // TODO: throw exception instead of eLog()
 //      try {
-        Iindex = boost::any_cast<enum IntegrationMethod>(params[_param]);
+        Iindex = boost::any_cast<enum IntegrationMethod>(iter->second);
 //      } catch(const boost::bad_any_cast &) {
 //        DoeLog(0) && (eLog() << Verbose(0)
@@ -337,10 +383,13 @@
 //            +ParamNames[_param]+" to string!" << std::endl);
 //      }
-      value = IntegrationNames[Iindex];
+      {
+        IntegrationNamesType::const_iterator Iiter = IntegrationNames.find(Iindex);
+        value = Iiter->second;
+      }
       break;
     case theoryParam:
       // TODO: throw exception instead of eLog()
 //      try {
-        Tindex = boost::any_cast<enum Theory>(params[_param]);
+        Tindex = boost::any_cast<enum Theory>(iter->second);
 //      } catch(const boost::bad_any_cast &) {
 //        DoeLog(0) && (eLog() << Verbose(0)
@@ -348,10 +397,13 @@
 //            +ParamNames[_param]+" to string!" << std::endl);
 //      }
-      value = TheoryNames[(enum Theory)Tindex];
+        {
+          TheoryNamesType::const_iterator Titer = TheoryNames.find(Tindex);
+          value = Titer->second;
+        }
       break;
     default:
       // TODO: throw exception instead of eLog()
 //      try {
-        value = boost::any_cast<std::string>(params[_param]);
+        value = boost::any_cast<std::string>(iter->second);
 //      } catch(const boost::bad_any_cast &) {
 //        DoeLog(0) && (eLog() << Verbose(0)
@@ -365,12 +417,13 @@
 }
 
-int MpqcParser_Parameters::getInt(enum Parameters _param)
+int MpqcParser_Parameters::getInt(enum Parameters _param) const
 {
   int value;
+  parameterlist::const_iterator iter = params.find(_param);
   switch (_param) {
     default:
       // TODO: throw exception instead of eLog()
 //      try {
-        value = boost::any_cast<int>(params[_param]);
+        value = boost::any_cast<int>(iter->second);
 //      } catch(const boost::bad_any_cast &) {
 //        DoeLog(0) && (eLog() << Verbose(0)
@@ -383,10 +436,11 @@
 }
 
-double MpqcParser_Parameters::getDouble(enum Parameters _param)
+double MpqcParser_Parameters::getDouble(enum Parameters _param) const
 {
   double value;
-  // TODO: throw exception instead of eLog()
-//  try {
-    value = boost::any_cast<double>(params[_param]);
+  parameterlist::const_iterator iter = params.find(_param);
+  // TODO: throw exception instead of eLog()
+//  try {
+    value = boost::any_cast<double>(iter->second);
 //  } catch(const boost::bad_any_cast &) {
 //    DoeLog(0) && (eLog() << Verbose(0)
@@ -397,10 +451,11 @@
 }
 
-bool MpqcParser_Parameters::getBool(enum Parameters _param)
+bool MpqcParser_Parameters::getBool(enum Parameters _param) const
 {
   bool value;
-  // TODO: throw exception instead of eLog()
-//  try {
-    value = boost::any_cast<bool>(params[_param]);
+  parameterlist::const_iterator iter = params.find(_param);
+  // TODO: throw exception instead of eLog()
+//  try {
+    value = boost::any_cast<bool>(iter->second);
 //  } catch(const boost::bad_any_cast &) {
 //    DoeLog(0) && (eLog() << Verbose(0)
Index: src/Parser/MpqcParser_Parameters.hpp
===================================================================
--- src/Parser/MpqcParser_Parameters.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/MpqcParser_Parameters.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -19,4 +19,5 @@
 #include <vector>
 
+#include "CodePatterns/Clone.hpp"
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"
@@ -24,8 +25,9 @@
 #include <boost/any.hpp>
 
+#include "Parser/FormatParser_Parameters.hpp"
 
 class MpqcParser;
 
-class MpqcParser_Parameters
+class MpqcParser_Parameters : public FormatParser_Parameters
 {
   // MpqcParser should be friend to access params directly for types.
@@ -40,8 +42,14 @@
   MpqcParser_Parameters();
 
+  /** Copy Constructor of MpqcParser_Parameters.
+   *
+   * @param state ref to instance to copy
+   */
+  MpqcParser_Parameters(const MpqcParser_Parameters & state);
+
   /** Destructor of MpqcParser_Parameters.
    *
    */
-  ~MpqcParser_Parameters();
+  virtual ~MpqcParser_Parameters();
 
   /** Enumeration of all known theories.
@@ -99,5 +107,5 @@
    * @return enumeration index of IntegrationMethod.
    */
-  enum IntegrationMethod getIntegration();
+  enum IntegrationMethod getIntegration() const;
 
   /** Getter for current Theory in params.
@@ -105,5 +113,5 @@
    * @return enumeration index of Theory
    */
-  enum Theory getTheory();
+  enum Theory getTheory() const;
 
   /** Getter for a parameter in params as a string.
@@ -112,5 +120,5 @@
    * @return string value
    */
-  std::string getString(enum Parameters _param);
+  std::string getString(enum Parameters _param) const;
 
   /** Getter for integer value of desired Parameter in params.
@@ -121,5 +129,5 @@
    * @return integer value of parameter
    */
-  int getInt(enum Parameters _param);
+  int getInt(enum Parameters _param) const;
 
   /** Getter for double value of desired Parameter in params.
@@ -130,5 +138,5 @@
    * @return double value of parameter
    */
-  double getDouble(enum Parameters _param);
+  double getDouble(enum Parameters _param) const;
 
   /** Getter for bool value of desired Parameter in params.
@@ -139,5 +147,5 @@
    * @return bool value of parameter
    */
-  bool getBool(enum Parameters _param);
+  bool getBool(enum Parameters _param) const;
 
   /** Setter for a desired value of its type is known.
@@ -178,5 +186,5 @@
    * @return enumeration index of Parameters
    */
-  enum Parameters getParam(std::string _name);
+  enum Parameters getParam(std::string _name) const;
 
   /** Checker whether parameter with name is known.
@@ -187,5 +195,28 @@
   bool haveParam(std::string _name) const;
 
+  /** Creates a clone of the class.
+   *
+   * @return
+   */
+  FormatParser_Parameters* clone() const;
+
+  /** Applies a before returned undo state.
+   *
+   * @param undo state to set
+   */
+  void makeClone(const FormatParser_Parameters & _state);
+
+  /** Set the internal parameters to the one's from the given \a state.
+   *
+   * @param state set of parameters
+   */
+  void copyParameters(const MpqcParser_Parameters & state);
+
 private:
+  /** Global initialization in cstor.
+   *
+   */
+  void Init();
+
   /** Initializes BasisList.
    *
Index: src/Parser/PcpParser.cpp
===================================================================
--- src/Parser/PcpParser.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/PcpParser.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,5 +27,5 @@
 #include "config.hpp"
 #include "ConfigFileBuffer.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "CodePatterns/Assert.hpp"
 #include "CodePatterns/Log.hpp"
@@ -34,5 +34,5 @@
 #include "molecule.hpp"
 #include "PcpParser.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 #include "ThermoStatContainer.hpp"
 #include "World.hpp"
Index: src/Parser/PcpParser.hpp
===================================================================
--- src/Parser/PcpParser.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/PcpParser.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -24,5 +24,5 @@
 public:
   PcpParser();
-  ~PcpParser();
+  virtual ~PcpParser();
   void load(std::istream* file);
   void save(std::ostream* file, const std::vector<atom *> &atoms);
Index: src/Parser/PdbParser.cpp
===================================================================
--- src/Parser/PdbParser.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/PdbParser.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -28,7 +28,7 @@
 #include "atom.hpp"
 #include "Bond/bond.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "molecule.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 #include "Descriptors/AtomIdDescriptor.hpp"
 #include "Parser/PdbParser.hpp"
@@ -195,6 +195,6 @@
   }
 
-  // store all time steps
-  for (size_t step = 0; step < max_timesteps; ++step) {
+  // store all time steps (always do first step)
+  for (size_t step = 0; (step == 0) || (step < max_timesteps); ++step) {
     {
       // add initial remark
@@ -260,6 +260,10 @@
         }
         // change element and charge if changed
-        if (atomInfo.get<std::string>(PdbKey::element) != (*atomIt)->getType()->getSymbol())
-          atomInfo.set(PdbKey::element, (*atomIt)->getType()->getSymbol());
+        if (atomInfo.get<std::string>(PdbKey::element) != (*atomIt)->getType()->getSymbol()) {
+          std::string symbol = (*atomIt)->getType()->getSymbol();
+          if ((symbol[1] >= 'a') && (symbol[1] <= 'z'))
+            symbol[1] = (symbol[1] - 'a') + 'A';
+          atomInfo.set(PdbKey::element, symbol);
+        }
 
         // finally save the line
@@ -280,4 +284,39 @@
 
 }
+
+/** Add default info, when new atom is added to World.
+ *
+ * @param id of atom
+ */
+void PdbParser::AtomInserted(atomId_t id)
+{
+  //LOG(3, "PdbParser::AtomInserted() - notified of atom " << id << "'s insertion.");
+  ASSERT(!isPresentadditionalAtomData(id),
+      "PdbParser::AtomInserted() - additionalAtomData already present for newly added atom "
+      +toString(id)+".");
+  // don't insert here as this is our check whether we are in the first time step
+  //additionalAtomData.insert( std::make_pair(id, defaultAdditionalData) );
+  //SerialSet.insert(id);
+}
+
+/** Remove additional AtomData info, when atom has been removed from World.
+ *
+ * @param id of atom
+ */
+void PdbParser::AtomRemoved(atomId_t id)
+{
+  //LOG(3, "PdbParser::AtomRemoved() - notified of atom " << id << "'s removal.");
+  std::map<size_t, PdbAtomInfoContainer>::iterator iter = additionalAtomData.find(id);
+  // as we do not insert AtomData on AtomInserted, we cannot be assured of its presence
+//  ASSERT(iter != additionalAtomData.end(),
+//      "PdbParser::AtomRemoved() - additionalAtomData is not present for atom "
+//      +toString(id)+" to remove.");
+  if (iter != additionalAtomData.end()) {
+    ConvertTo<size_t> toSize_t;
+    SerialSet.erase(toSize_t((iter->second).get<std::string>(PdbKey::serial)));
+    additionalAtomData.erase(iter);
+  }
+}
+
 
 /** Checks whether there is an entry for the given atom's \a _id.
@@ -378,4 +417,6 @@
  * Note that ListOfBonds of WorldTime::CurrentTime is used.
  *
+ * Also, we fill up the CONECT line to extend over 80 chars.
+ *
  * \param *file  where to write neighbor information to
  * \param MaxnumberOfNeighbors of neighbors
@@ -384,4 +425,5 @@
 void PdbParser::writeNeighbors(ostream* file, int MaxnumberOfNeighbors, atom* currentAtom) {
   int MaxNo = MaxnumberOfNeighbors;
+  int charsleft = 80;
   const BondList & ListOfBonds = currentAtom->getListOfBonds();
   if (!ListOfBonds.empty()) {
@@ -390,13 +432,21 @@
         *file << "CONECT";
         *file << setw(5) << getSerial(currentAtom->getId());
+        charsleft = 80-6-5;
         MaxNo = 0;
       }
       *file << setw(5) << getSerial((*currentBond)->GetOtherAtom(currentAtom)->getId());
+      charsleft -= 5;
       MaxNo++;
-      if (MaxNo == MaxnumberOfNeighbors)
+      if (MaxNo == MaxnumberOfNeighbors) {
+        for (;charsleft > 0; charsleft--)
+          *file << ' ';
         *file << "\n";
+      }
     }
-    if (MaxNo != MaxnumberOfNeighbors)
+    if (MaxNo != MaxnumberOfNeighbors) {
+      for (;charsleft > 0; charsleft--)
+        *file << ' ';
       *file << "\n";
+    }
   }
 }
@@ -408,5 +458,6 @@
 size_t PdbParser::getSerial(const size_t atomid) const
 {
-  ASSERT(atomIdMap.find(atomid) != atomIdMap.end(), "PdbParser::getAtomId: atomid not present in Map.");
+  ASSERT(atomIdMap.find(atomid) != atomIdMap.end(),
+      "PdbParser::getSerial() - atomid "+toString(atomid)+" not present in Map.");
   return (atomIdMap.find(atomid)->second);
 }
@@ -459,32 +510,71 @@
 }
 
+/** read a line starting with key ATOM.
+ *
+ * We check for line's length and parse only up to this value.
+ *
+ * @param atomInfo container to put information in
+ * @param line line containing key ATOM
+ */
 void PdbParser::readPdbAtomInfoContainer(PdbAtomInfoContainer &atomInfo, std::string &line) const
 {
-  LOG(4,"INFO: Parsing token from "+line.substr(0,6)+".");
-  atomInfo.set(PdbKey::token, line.substr(0,6));
-  LOG(4,"INFO: Parsing serial from "+line.substr(6,5)+".");
-  atomInfo.set(PdbKey::serial, line.substr(6,5));
-
-  LOG(4,"INFO: Parsing name from "+line.substr(12,4)+".");
-  atomInfo.set(PdbKey::name, line.substr(12,4));
-  LOG(4,"INFO: Parsing altLoc from "+line.substr(16,1)+".");
-  atomInfo.set(PdbKey::altLoc, line.substr(16,1));
-  LOG(4,"INFO: Parsing resName from "+line.substr(17,3)+".");
-  atomInfo.set(PdbKey::resName, line.substr(17,3));
-  LOG(4,"INFO: Parsing chainID from "+line.substr(21,1)+".");
-  atomInfo.set(PdbKey::chainID, line.substr(21,1));
-  LOG(4,"INFO: Parsing resSeq from "+line.substr(22,4)+".");
-  atomInfo.set(PdbKey::resSeq, line.substr(22,4));
-  LOG(4,"INFO: Parsing iCode from "+line.substr(26,1)+".");
-  atomInfo.set(PdbKey::iCode, line.substr(26,1));
-
-  LOG(4,"INFO: Parsing occupancy from "+line.substr(54,6)+".");
-  atomInfo.set(PdbKey::occupancy, line.substr(54,6));
-  LOG(4,"INFO: Parsing tempFactor from "+line.substr(60,6)+".");
-  atomInfo.set(PdbKey::tempFactor, line.substr(60,6));
-  LOG(4,"INFO: Parsing charge from "+line.substr(78,2)+".");
-  atomInfo.set(PdbKey::charge, line.substr(78,2));
-  LOG(4,"INFO: Parsing element from "+line.substr(76,2)+".");
-  atomInfo.set(PdbKey::element, line.substr(76,2));
+  const size_t length = line.length();
+  if (length < 80)
+    ELOG(2, "PdbParser::readPdbAtomInfoContainer() - pdb is mal-formed, containing less than 80 chars!");
+  if (length >= 6) {
+    LOG(4,"INFO: Parsing token from "+line.substr(0,6)+".");
+    atomInfo.set(PdbKey::token, line.substr(0,6));
+  }
+  if (length >= 11) {
+    LOG(4,"INFO: Parsing serial from "+line.substr(6,5)+".");
+    atomInfo.set(PdbKey::serial, line.substr(6,5));
+    ASSERT(atomInfo.get<int>(PdbKey::serial) != 0,
+        "PdbParser::readPdbAtomInfoContainer() - serial 0 is invalid (filler id for conect entries).");
+  }
+
+  if (length >= 16) {
+    LOG(4,"INFO: Parsing name from "+line.substr(12,4)+".");
+    atomInfo.set(PdbKey::name, line.substr(12,4));
+  }
+  if (length >= 17) {
+    LOG(4,"INFO: Parsing altLoc from "+line.substr(16,1)+".");
+    atomInfo.set(PdbKey::altLoc, line.substr(16,1));
+  }
+  if (length >= 20) {
+    LOG(4,"INFO: Parsing resName from "+line.substr(17,3)+".");
+    atomInfo.set(PdbKey::resName, line.substr(17,3));
+  }
+  if (length >= 22) {
+    LOG(4,"INFO: Parsing chainID from "+line.substr(21,1)+".");
+    atomInfo.set(PdbKey::chainID, line.substr(21,1));
+  }
+  if (length >= 26) {
+    LOG(4,"INFO: Parsing resSeq from "+line.substr(22,4)+".");
+    atomInfo.set(PdbKey::resSeq, line.substr(22,4));
+  }
+  if (length >= 27) {
+    LOG(4,"INFO: Parsing iCode from "+line.substr(26,1)+".");
+    atomInfo.set(PdbKey::iCode, line.substr(26,1));
+  }
+
+  if (length >= 60) {
+    LOG(4,"INFO: Parsing occupancy from "+line.substr(54,6)+".");
+    atomInfo.set(PdbKey::occupancy, line.substr(54,6));
+  }
+  if (length >= 66) {
+    LOG(4,"INFO: Parsing tempFactor from "+line.substr(60,6)+".");
+    atomInfo.set(PdbKey::tempFactor, line.substr(60,6));
+  }
+  if (length >= 80) {
+    LOG(4,"INFO: Parsing charge from "+line.substr(78,2)+".");
+    atomInfo.set(PdbKey::charge, line.substr(78,2));
+  }
+  if (length >= 78) {
+    LOG(4,"INFO: Parsing element from "+line.substr(76,2)+".");
+    atomInfo.set(PdbKey::element, line.substr(76,2));
+  } else {
+    LOG(4,"INFO: Trying to parse alternative element from name "+line.substr(12,4)+".");
+    atomInfo.set(PdbKey::element, line.substr(12,4));
+  }
 }
 
@@ -508,5 +598,5 @@
   bool FirstTimestep = isPresentadditionalAtomData(newAtom->getId()) ? false : true;
   ASSERT((FirstTimestep && (_step == 0)) || (!FirstTimestep && (_step !=0)),
-      "PdbParser::readAtomDataLine() - logig mismatch between FirstTimestep and step == 0.");
+      "PdbParser::readAtomDataLine() - additionalAtomData present though atom is newly parsed.");
   if (FirstTimestep) {
     LOG(3,"INFO: Parsing new atom.");
@@ -570,6 +660,10 @@
     newAtom->setPosition(tempVector);
     // set element
+    std::string value = atomInfo.get<std::string>(PdbKey::element);
+    // make second character lower case if not
+    if ((value[1] >= 'A') && (value[1] <= 'Z'))
+      value[1] = (value[1] - 'A') + 'a';
     const element *elem = World::getInstance().getPeriode()
-        ->FindElement(atomInfo.get<std::string>(PdbKey::element));
+        ->FindElement(value);
     ASSERT(elem != NULL,
         "PdbParser::readAtomDataLine() - element "+atomInfo.get<std::string>(PdbKey::element)+" is unknown!");
@@ -679,25 +773,31 @@
   ASSERT(length >=16,
       "PdbParser::readNeighbors() - CONECT entry has not enough entries: "+line+"!");
-//  output = "Split line:|";
-//  output += line.substr(6,5) + "|";
+  output = "Split line:|";
+  output += line.substr(6,5) + "|";
   const size_t id = toSize_t(line.substr(6,5));
   for (size_t index = 11; index <= 26; index+=5) {
     if (index+5 <= length) {
-//      output += line.substr(index,5) + "|";
-      const size_t otherid = toSize_t(line.substr(index,5));
-      ListOfNeighbors.push_back(otherid);
+      output += line.substr(index,5) + "|";
+      // search for digits
+      int otherid = -1;
+      PdbAtomInfoContainer::ScanKey(otherid, line.substr(index,5));
+      if (otherid > 0)
+        ListOfNeighbors.push_back(otherid);
+      else
+        ELOG(2, "PdbParser::readNeighbors() - discarding conect entry with id 0.");
     } else  {
       break;
     }
   }
-//  DoLog(2) && (Log() << Verbose(2) << output << std::endl);
+  LOG(4, output);
 
   // add neighbours
   atom *_atom = World::getInstance().getAtom(AtomById(getSerial(id)));
+  LOG(2, "STATUS: Atom " << _atom->getId() << " gets " << ListOfNeighbors.size() << " more neighbours.");
   for (std::list<size_t>::const_iterator iter = ListOfNeighbors.begin();
       iter != ListOfNeighbors.end();
       ++iter) {
-//    DoLog(1) && (Log() << Verbose(1) << "Adding Bond (" << getAtomId(id) << "," << getAtomId(*iter) << ")" << std::endl);
     atom * const _Otheratom = World::getInstance().getAtom(AtomById(getSerial(*iter)));
+    LOG(3, "INFO: Adding Bond (" << *_atom << "," << *_Otheratom << ")");
     _atom->addBond(_step, _Otheratom);
   }
Index: src/Parser/PdbParser.hpp
===================================================================
--- src/Parser/PdbParser.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/PdbParser.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,5 +27,5 @@
 public:
   PdbParser();
-  ~PdbParser();
+  virtual ~PdbParser();
   void load(std::istream* file);
   void save(std::ostream* file, const std::vector<atom *> &atoms);
@@ -33,4 +33,8 @@
   bool operator==(const PdbParser& b) const;
   void printAtomInfo(const atom *newAtom) const;
+
+protected:
+  void AtomInserted(atomId_t);
+  void AtomRemoved(atomId_t);
 
 private:
Index: src/Parser/TremoloParser.cpp
===================================================================
--- src/Parser/TremoloParser.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/TremoloParser.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -29,7 +29,7 @@
 #include "atom.hpp"
 #include "Bond/bond.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "molecule.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 #include "Descriptors/AtomIdDescriptor.hpp"
 #include <map>
@@ -88,4 +88,5 @@
  */
 TremoloParser::~TremoloParser() {
+	std::cerr << "Clearing usedFields." << std::endl;
   usedFields.clear();
   additionalAtomData.clear();
@@ -105,4 +106,5 @@
   // reset atomIdMap, for we now get new serials
   atomIdMap.clear();
+	std::cerr << "Clearing usedFields." << std::endl;
   usedFields.clear();
 
@@ -126,4 +128,6 @@
   newmol->getAtomCount();
 
+  DoLog(3) && (Log() << Verbose(3) << "usedFields after load contains: " << usedFields << std::endl);
+
   processNeighborInformation();
   adaptImprData();
@@ -141,5 +145,11 @@
 
   vector<atom*>::const_iterator atomIt;
-  vector<string>::iterator it;
+  /*vector<string>::iterator it;*/
+  vector<string>::iterator it = unique(usedFields.begin(), usedFields.end()); // skips all duplicates in the vector
+
+
+  DoLog(3) && (Log() << Verbose(3) << "usedFields before save contains: " << usedFields << std::endl);
+
+  DoLog(3) && (Log() << Verbose(3) << "additionalAtomData contains: " << additionalAtomData << std::endl);
 
   DoLog(3) && (Log() << Verbose(3) << "additionalAtomData contains: " << additionalAtomData << std::endl);
@@ -155,4 +165,33 @@
 }
 
+/** Add default info, when new atom is added to World.
+ *
+ * @param id of atom
+ */
+void TremoloParser::AtomInserted(atomId_t id)
+{
+  std::map<int, TremoloAtomInfoContainer>::iterator iter = additionalAtomData.find(id);
+  ASSERT(iter == additionalAtomData.end(),
+      "TremoloParser::AtomInserted() - additionalAtomData already present for newly added atom "
+      +toString(id)+".");
+  // don't add entry, as this gives a default resSeq of 0 not the molecule id
+  // additionalAtomData.insert( std::make_pair(id, TremoloAtomInfoContainer()) );
+}
+
+/** Remove additional AtomData info, when atom has been removed from World.
+ *
+ * @param id of atom
+ */
+void TremoloParser::AtomRemoved(atomId_t id)
+{
+  std::map<int, TremoloAtomInfoContainer>::iterator iter = additionalAtomData.find(id);
+  // as we do not insert AtomData on AtomInserted, we cannot be assured of its presence
+//  ASSERT(iter != additionalAtomData.end(),
+//      "TremoloParser::AtomRemoved() - additionalAtomData is not present for atom "
+//      +toString(id)+" to remove.");
+  if (iter != additionalAtomData.end())
+    additionalAtomData.erase(iter);
+}
+
 /**
  * Sets the keys for which data should be written to the stream when save is
@@ -174,5 +213,7 @@
  */
 void TremoloParser::saveLine(ostream* file, atom* currentAtom) {
-  vector<string>::iterator it;
+ /* vector<string>::iterator it;*/
+	vector<string>::iterator it = unique(usedFields.begin(), usedFields.end()); // skips all duplicates in the vector
+
   TremoloKey::atomDataKey currentField;
 
@@ -295,4 +336,5 @@
 
   lineStream << line.substr(offset);
+	std::cerr << "Clearing usedFields in parseAtomDataKeysLine." << std::endl;
   usedFields.clear();
   while (lineStream.good()) {
@@ -307,4 +349,18 @@
   //DoLog(1) && (Log() << Verbose(1) << "INFO: " << usedFields << std::endl);
 }
+
+/** Sets the properties per atom to print to .data file by parsing line from
+ *  \a atomdata_string.
+ *
+ *  We just call \sa TremoloParser::parseAtomDataKeysLine() which is left
+ *  private.,
+ *
+ * @param atomdata_string line to parse with space-separated values
+ */
+void TremoloParser::setAtomData(const std::string &atomdata_string)
+{
+  parseAtomDataKeysLine(atomdata_string, 0);
+}
+
 
 /**
Index: src/Parser/TremoloParser.hpp
===================================================================
--- src/Parser/TremoloParser.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/TremoloParser.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,5 +30,5 @@
 public:
   TremoloParser();
-  ~TremoloParser();
+  virtual ~TremoloParser();
   void load(std::istream* file);
   void save(std::ostream* file, const std::vector<atom *> &atoms);
@@ -37,5 +37,9 @@
   void parseKnownTypes(std::istream &file);
   void createKnownTypesByIdentity();
+  void setAtomData(const std::string &atomdata_string);
 
+protected:
+  void AtomInserted(atomId_t);
+  void AtomRemoved(atomId_t);
 
 private:
Index: src/Parser/XyzParser.cpp
===================================================================
--- src/Parser/XyzParser.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/XyzParser.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -28,6 +28,6 @@
 #include "atom.hpp"
 #include "molecule.hpp"
-#include "element.hpp"
-#include "periodentafel.hpp"
+#include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
 
 using namespace std;
Index: src/Parser/XyzParser.hpp
===================================================================
--- src/Parser/XyzParser.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/XyzParser.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -24,5 +24,5 @@
 public:
   XyzParser();
-  ~XyzParser();
+  virtual ~XyzParser();
   void load(std::istream* file);
   void save(std::ostream* file, const std::vector<atom *> &atoms);
Index: src/Parser/unittests/ParserMpqcUnitTest.cpp
===================================================================
--- src/Parser/unittests/ParserMpqcUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/unittests/ParserMpqcUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -28,6 +28,6 @@
 #include "World.hpp"
 #include "atom.hpp"
-#include "element.hpp"
-#include "periodentafel.hpp"
+#include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
 #include "Descriptors/AtomTypeDescriptor.hpp"
 #include "CodePatterns/Assert.hpp"
@@ -178,44 +178,54 @@
 void ParserMpqcUnitTest::ParameterTypeTest() {
   // check types in boost::any map
-  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::hessianParam].type() == typeid(bool));
-  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::hessianParam].type() != typeid(int));
-  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::savestateParam].type() == typeid(bool));
-  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::do_gradientParam].type() == typeid(bool));
-  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::maxiterParam].type() == typeid(int));
-  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::memoryParam].type() == typeid(int));
-  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::stdapproxParam].type() == typeid(std::string));
-  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::nfzcParam].type() == typeid(int));
-  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::basisParam].type() == typeid(std::string));
-  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::aux_basisParam].type() == typeid(std::string));
-  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::integrationParam].type() == typeid(MpqcParser_Parameters::IntegralCints));
-  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::theoryParam].type() == typeid(MpqcParser_Parameters::MBPT2));
+  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::hessianParam].type() == typeid(bool));
+  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::hessianParam].type() != typeid(int));
+  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::savestateParam].type() == typeid(bool));
+  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::do_gradientParam].type() == typeid(bool));
+  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::maxiterParam].type() == typeid(int));
+  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::memoryParam].type() == typeid(int));
+  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::stdapproxParam].type() == typeid(std::string));
+  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::nfzcParam].type() == typeid(int));
+  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::basisParam].type() == typeid(std::string));
+  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::aux_basisParam].type() == typeid(std::string));
+  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::integrationParam].type() == typeid(MpqcParser_Parameters::IntegralCints));
+  CPPUNIT_ASSERT(mpqc->getParams().params[MpqcParser_Parameters::theoryParam].type() == typeid(MpqcParser_Parameters::MBPT2));
 }
 
 void ParserMpqcUnitTest::ParameterDefaultTest() {
   // check default values
-  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::hessianParam) == "no");
-  CPPUNIT_ASSERT(!mpqc->params.getBool(MpqcParser_Parameters::hessianParam));
-  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::savestateParam) == "no");
-  CPPUNIT_ASSERT(!mpqc->params.getBool(MpqcParser_Parameters::savestateParam));
-  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::do_gradientParam) == "yes");
-  CPPUNIT_ASSERT(mpqc->params.getBool(MpqcParser_Parameters::do_gradientParam));
-  CPPUNIT_ASSERT(mpqc->params.getInt(MpqcParser_Parameters::maxiterParam) == 1000);
-  CPPUNIT_ASSERT(mpqc->params.getInt(MpqcParser_Parameters::memoryParam) == 16000000);
-  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::stdapproxParam) == "A'");
-  CPPUNIT_ASSERT(mpqc->params.getInt(MpqcParser_Parameters::nfzcParam) == 1);
-  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::basisParam) == "3-21G");
-  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::aux_basisParam) == "aug-cc-pVDZ");
-  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::integrationParam) == "IntegralCints");
-  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::theoryParam) == "MBPT2");
-  CPPUNIT_ASSERT(mpqc->params.getTheory() == MpqcParser_Parameters::MBPT2);
-  CPPUNIT_ASSERT(mpqc->params.getIntegration() == MpqcParser_Parameters::IntegralCints);
+  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::hessianParam) == "no");
+  CPPUNIT_ASSERT(!mpqc->getParams().getBool(MpqcParser_Parameters::hessianParam));
+  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::savestateParam) == "no");
+  CPPUNIT_ASSERT(!mpqc->getParams().getBool(MpqcParser_Parameters::savestateParam));
+  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::do_gradientParam) == "yes");
+  CPPUNIT_ASSERT(mpqc->getParams().getBool(MpqcParser_Parameters::do_gradientParam));
+  CPPUNIT_ASSERT(mpqc->getParams().getInt(MpqcParser_Parameters::maxiterParam) == 1000);
+  CPPUNIT_ASSERT(mpqc->getParams().getInt(MpqcParser_Parameters::memoryParam) == 16000000);
+  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::stdapproxParam) == "A'");
+  CPPUNIT_ASSERT(mpqc->getParams().getInt(MpqcParser_Parameters::nfzcParam) == 1);
+  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::basisParam) == "3-21G");
+  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::aux_basisParam) == "aug-cc-pVDZ");
+  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::integrationParam) == "IntegralCints");
+  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) == "MBPT2");
+  CPPUNIT_ASSERT(mpqc->getParams().getTheory() == MpqcParser_Parameters::MBPT2);
+  CPPUNIT_ASSERT(mpqc->getParams().getIntegration() == MpqcParser_Parameters::IntegralCints);
 
   // check that values are not removed
-  CPPUNIT_ASSERT(!mpqc->params.params[MpqcParser_Parameters::theoryParam].empty());
+  CPPUNIT_ASSERT(!mpqc->getParams().params[MpqcParser_Parameters::theoryParam].empty());
 
   // check throw, for the moment aren't, are caught in getInt()
-  CPPUNIT_ASSERT_THROW(mpqc->params.getInt(MpqcParser_Parameters::integrationParam), boost::bad_any_cast);
-  CPPUNIT_ASSERT_THROW(mpqc->params.getInt(MpqcParser_Parameters::theoryParam), boost::bad_any_cast);
-
+  CPPUNIT_ASSERT_THROW(mpqc->getParams().getInt(MpqcParser_Parameters::integrationParam), boost::bad_any_cast);
+  CPPUNIT_ASSERT_THROW(mpqc->getParams().getInt(MpqcParser_Parameters::theoryParam), boost::bad_any_cast);
+
+}
+
+void ParserMpqcUnitTest::ParameterCloneTest() {
+  FormatParser_Parameters *clone = mpqc->getParams().clone();
+  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) == "MBPT2");
+  std::stringstream setvalue("theory = CLHF");
+  setvalue >> mpqc->getParams();
+  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) == "CLHF");
+  mpqc->getParams().makeClone(*clone);
+  CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) == "MBPT2");
 }
 
@@ -224,24 +234,24 @@
   {
     std::stringstream setvalue("theory = CLHF");
-    setvalue >> mpqc->params;
+    setvalue >> mpqc->getParams();
 //    std::cout << "integration method is "
-//        << mpqc->params.getString(MpqcParser_Parameters::theoryParam) << std::endl;
-    CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::theoryParam) == "CLHF");
+//        << mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) << std::endl;
+    CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::theoryParam) == "CLHF");
   }
   // test a bool
   {
     std::stringstream setvalue("Hessian = yes");
-    setvalue >> mpqc->params;
+    setvalue >> mpqc->getParams();
 //    std::cout << "Hessian is "
-//        << mpqc->params.getString(MpqcParser_Parameters::hessianParam) << std::endl;
-    CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::hessianParam) == "yes");
+//        << mpqc->getParams().getString(MpqcParser_Parameters::hessianParam) << std::endl;
+    CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::hessianParam) == "yes");
   }
   // test int
   {
     std::stringstream setvalue("maxiter = 500");
-    setvalue >> mpqc->params;
+    setvalue >> mpqc->getParams();
 //    std::cout << "maxiter is "
-//        << mpqc->params.getString(MpqcParser_Parameters::maxiterParam) << std::endl;
-    CPPUNIT_ASSERT(mpqc->params.getInt(MpqcParser_Parameters::maxiterParam) == 500);
+//        << mpqc->getParams().getString(MpqcParser_Parameters::maxiterParam) << std::endl;
+    CPPUNIT_ASSERT(mpqc->getParams().getInt(MpqcParser_Parameters::maxiterParam) == 500);
   }
   // test whether unknown key fails
@@ -251,11 +261,11 @@
 #ifndef NDEBUG
     ASSERT_DO(Assert::Throw);
-    CPPUNIT_ASSERT_THROW(setvalue >> mpqc->params, Assert::AssertionFailure);
+    CPPUNIT_ASSERT_THROW(setvalue >> mpqc->getParams(), Assert::AssertionFailure);
 #else
-    setvalue >> mpqc->params;
+    setvalue >> mpqc->getParams();
 #endif
 //    std::cout << "Hessian is still "
-//        << mpqc->params.getString(MpqcParser_Parameters::hessianParam) << std::endl;
-    CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::hessianParam) == "yes");
+//        << mpqc->getParams().getString(MpqcParser_Parameters::hessianParam) << std::endl;
+    CPPUNIT_ASSERT(mpqc->getParams().getString(MpqcParser_Parameters::hessianParam) == "yes");
   }
 }
@@ -263,5 +273,5 @@
 void ParserMpqcUnitTest::readMpqcTest() {
   stringstream input(waterMpqc_CLHF);
-  mpqc->params.setTheory(MpqcParser_Parameters::CLHF);
+  mpqc->getParams().setTheory(MpqcParser_Parameters::CLHF);
   mpqc->load(&input);
 
@@ -291,5 +301,5 @@
     // compare both configs for CLHF
     stringstream output;
-    mpqc->params.setTheory(MpqcParser_Parameters::CLHF);
+    mpqc->getParams().setTheory(MpqcParser_Parameters::CLHF);
     mpqc->save(&output, atoms);
     stringstream input(waterMpqc_CLHF);
@@ -302,5 +312,5 @@
     // compare both configs for CLKS
     stringstream output;
-    mpqc->params.setTheory(MpqcParser_Parameters::CLKS);
+    mpqc->getParams().setTheory(MpqcParser_Parameters::CLKS);
     mpqc->save(&output, atoms);
     stringstream input(waterMpqc_CLKS);
@@ -313,5 +323,5 @@
     // compare both configs for MBPT2
     stringstream output;
-    mpqc->params.setTheory(MpqcParser_Parameters::MBPT2);
+    mpqc->getParams().setTheory(MpqcParser_Parameters::MBPT2);
     mpqc->save(&output, atoms);
     stringstream input(waterMpqc_MBPT2);
@@ -324,5 +334,5 @@
     // compare both configs for MBPT2_R12
     stringstream output;
-    mpqc->params.setTheory(MpqcParser_Parameters::MBPT2_R12);
+    mpqc->getParams().setTheory(MpqcParser_Parameters::MBPT2_R12);
     mpqc->save(&output, atoms);
     stringstream input(waterMpqc_MBPT2_R12);
Index: src/Parser/unittests/ParserMpqcUnitTest.hpp
===================================================================
--- src/Parser/unittests/ParserMpqcUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/unittests/ParserMpqcUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -24,4 +24,5 @@
   CPPUNIT_TEST ( ParameterDefaultTest );
   CPPUNIT_TEST ( ParameterSetterTest );
+  CPPUNIT_TEST ( ParameterCloneTest );
   CPPUNIT_TEST ( readMpqcTest );
   CPPUNIT_TEST ( writeMpqcTest );
@@ -35,4 +36,5 @@
   void ParameterDefaultTest();
   void ParameterSetterTest();
+  void ParameterCloneTest();
   void readMpqcTest();
   void writeMpqcTest();
Index: src/Parser/unittests/ParserPcpUnitTest.cpp
===================================================================
--- src/Parser/unittests/ParserPcpUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/unittests/ParserPcpUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,6 +27,6 @@
 #include "World.hpp"
 #include "atom.hpp"
-#include "element.hpp"
-#include "periodentafel.hpp"
+#include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
 #include "CodePatterns/Log.hpp"
 #include "Descriptors/AtomTypeDescriptor.hpp"
Index: src/Parser/unittests/ParserPdbUnitTest.cpp
===================================================================
--- src/Parser/unittests/ParserPdbUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/unittests/ParserPdbUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,6 +27,6 @@
 #include "World.hpp"
 #include "atom.hpp"
-#include "element.hpp"
-#include "periodentafel.hpp"
+#include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
 #include "CodePatterns/Log.hpp"
 #include "Descriptors/AtomTypeDescriptor.hpp"
Index: src/Parser/unittests/ParserTremoloUnitTest.cpp
===================================================================
--- src/Parser/unittests/ParserTremoloUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/unittests/ParserTremoloUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,5 +26,5 @@
 #include "atom.hpp"
 #include "Descriptors/AtomTypeDescriptor.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "Parser/MpqcParser.hpp"
 #include "Parser/PdbParser.hpp"
@@ -32,5 +32,5 @@
 #include "Parser/TremoloParser.hpp"
 #include "Parser/XyzParser.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 #include "World.hpp"
 #include "WorldTime.hpp"
Index: src/Parser/unittests/ParserXyzUnitTest.cpp
===================================================================
--- src/Parser/unittests/ParserXyzUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Parser/unittests/ParserXyzUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,6 +27,6 @@
 #include "World.hpp"
 #include "atom.hpp"
-#include "element.hpp"
-#include "periodentafel.hpp"
+#include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
 #include "CodePatterns/Log.hpp"
 #include "Descriptors/AtomTypeDescriptor.hpp"
Index: src/PointCloudAdaptor.hpp
===================================================================
--- src/PointCloudAdaptor.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/PointCloudAdaptor.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -16,5 +16,5 @@
 #include "CodePatterns/Assert.hpp"
 #include "IPointCloud.hpp"
-#include "TesselPoint.hpp"
+#include "Tesselation/TesselPoint.hpp"
 #include "LinearAlgebra/Vector.hpp"
 
Index: src/RandomNumbers/Makefile.am
===================================================================
--- src/RandomNumbers/Makefile.am	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/RandomNumbers/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -5,5 +5,5 @@
 
 # Position-Independent Code necessary for shared library
-#AM_LDFLAGS = ${CodePatterns_LIBS} $(CPPUNIT_LIBS) -ldl
+#AM_LDFLAGS = ${CodePatterns_LIBS} $(CPPUNIT_LIBS) -ldl ${BOOST_LDFLAGS}
 #AM_CPPFLAGS = ${BOOST_CPPFLAGS} $(CPPUNIT_CFLAGS) ${CodePatterns_CFLAGS}
 
Index: src/RandomNumbers/RandomNumberDistributionFactory.hpp
===================================================================
--- src/RandomNumbers/RandomNumberDistributionFactory.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/RandomNumbers/RandomNumberDistributionFactory.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -29,5 +29,7 @@
 
 class RandomNumberDistributionFactoryUnitTest;
-class CommandSetRandomNumbersDistributionAction;
+namespace MoleCuilder {
+  class CommandSetRandomNumbersDistributionAction;
+}
 
 /** This is the abstract factory class for random number distributions.
@@ -46,5 +48,5 @@
   friend class Singleton<RandomNumberDistributionFactory>;
   friend class RandomNumberDistributionFactoryTest;
-  friend class CommandSetRandomNumbersDistributionAction;
+  friend class MoleCuilder::CommandSetRandomNumbersDistributionAction;
 
 protected:
Index: src/RandomNumbers/RandomNumberEngineFactory.hpp
===================================================================
--- src/RandomNumbers/RandomNumberEngineFactory.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/RandomNumbers/RandomNumberEngineFactory.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -29,5 +29,7 @@
 
 class RandomNumberEngineFactoryUnitTest;
-class CommandSetRandomNumbersEngineAction;
+namespace MoleCuilder {
+  class CommandSetRandomNumbersEngineAction;
+}
 
 /** This is the Prototype factory class for random number engines.
@@ -46,5 +48,5 @@
   friend class Singleton<RandomNumberEngineFactory>;
   friend class RandomNumberEngineFactoryTest;
-  friend class CommandSetRandomNumbersEngineAction;
+  friend class MoleCuilder::CommandSetRandomNumbersEngineAction;
 
 protected:
Index: src/RandomNumbers/unittests/Makefile.am
===================================================================
--- src/RandomNumbers/unittests/Makefile.am	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/RandomNumbers/unittests/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -4,5 +4,5 @@
 #INCLUDES = -I$(top_srcdir)/src
 
-#AM_LDFLAGS = ${CodePatterns_LIBS} $(CPPUNIT_LIBS) -ldl
+#AM_LDFLAGS = ${CodePatterns_LIBS} $(CPPUNIT_LIBS) -ldl ${BOOST_LDFLAGS}
 #AM_CPPFLAGS = ${BOOST_CPPFLAGS} $(CPPUNIT_CFLAGS) ${CodePatterns_CFLAGS}
 
@@ -30,30 +30,27 @@
 
 RANDOMNUMBERLIBS = \
-	${CodePatterns_LIBS}
-#	$(BOOST_LIB)
+	../libMolecuilderRandomNumbers.la \
+	${CodePatterns_LIBS} \
+	$(BOOST_LIB)
 
 RandomNumberDistributionFactoryUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
 	../RandomNumbers/unittests/RandomNumberDistributionFactoryUnitTest.cpp \
 	../RandomNumbers/unittests/RandomNumberDistributionFactoryUnitTest.hpp
-RandomNumberDistributionFactoryUnitTest_LDADD = ${RANDOMNUMBERLIBS} \
-	../libMolecuilderRandomNumbers.la
+RandomNumberDistributionFactoryUnitTest_LDADD = ${RANDOMNUMBERLIBS}
 
 RandomNumberEngineFactoryUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
 	../RandomNumbers/unittests/RandomNumberEngineFactoryUnitTest.cpp \
 	../RandomNumbers/unittests/RandomNumberEngineFactoryUnitTest.hpp
-RandomNumberEngineFactoryUnitTest_LDADD = ${RANDOMNUMBERLIBS} \
-	../libMolecuilderRandomNumbers.la
+RandomNumberEngineFactoryUnitTest_LDADD = ${RANDOMNUMBERLIBS}
 
 RandomNumberGeneratorFactoryUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
 	../RandomNumbers/unittests/RandomNumberGeneratorFactoryUnitTest.cpp \
 	../RandomNumbers/unittests/RandomNumberGeneratorFactoryUnitTest.hpp
-RandomNumberGeneratorFactoryUnitTest_LDADD = ${RANDOMNUMBERLIBS} \
-	../libMolecuilderRandomNumbers.la
+RandomNumberGeneratorFactoryUnitTest_LDADD = ${RANDOMNUMBERLIBS}
 
 RandomNumberGeneratorUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
 	../RandomNumbers/unittests/RandomNumberGeneratorUnitTest.cpp \
 	../RandomNumbers/unittests/RandomNumberGeneratorUnitTest.hpp
-RandomNumberGeneratorUnitTest_LDADD = ${RANDOMNUMBERLIBS} \
-	../libMolecuilderRandomNumbers.la
+RandomNumberGeneratorUnitTest_LDADD = ${RANDOMNUMBERLIBS}
 
 
Index: src/Shapes/BaseShapes.cpp
===================================================================
--- src/Shapes/BaseShapes.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Shapes/BaseShapes.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -69,8 +69,30 @@
  * \param N number of points on surface
  */
-std::vector<Vector> Sphere_impl::getHomogeneousPointsOnSurface(const size_t N) const {
+std::vector<Vector> Sphere_impl::getHomogeneousPointsOnSurface(const size_t N) const
+{
   std::vector<Vector> PointsOnSurface;
 
-  const double dlength = M_PI*(3.-sqrt(5.));
+    double PI=3.14159265358979323846;
+    double a=4*PI/N;
+    double d= sqrt(a);
+    int Mtheta=int(PI/d);
+    double dtheta=PI/Mtheta;
+    double dphi=a/dtheta;
+    for (int m=0; m<Mtheta; m++)
+    {
+  	  double theta=PI*(m+0.5)/Mtheta;
+  	  int Mphi=int(2*PI*sin(theta)/dphi);
+  	  for (int n=0; n<Mphi;n++)
+  	  {
+  		  double phi= 2*PI*n/Mphi;
+  		  Vector point;
+  		  point.Zero();
+  		  point[0]=sin(theta)*cos(phi);
+  		  point[1]=sin(theta)*sin(phi);
+  		  point[2]=cos(theta);
+  		  PointsOnSurface.push_back(point);
+  	  }
+    }
+  /*const double dlength = M_PI*(3.-sqrt(5.));
   double length = 0;
   const double dz = 2.0/N;
@@ -85,8 +107,9 @@
     PointsOnSurface.push_back(point);
     z = z - dz;
-    length = length + dlength;
-  }
-
-  ASSERT(PointsOnSurface.size() == N, "Sphere_impl::getHomogeneousPointsOnSurface() did not create enough points.");
+    length = length + dlength;*/
+
+//  ASSERT(PointsOnSurface.size() == N,
+//      "Sphere_impl::getHomogeneousPointsOnSurface() did not create "
+//      +::toString(N)+" but "+::toString(PointsOnSurface.size())+" points.");
   return PointsOnSurface;
 }
Index: src/Shapes/unittests/ShapeUnitTest.cpp
===================================================================
--- src/Shapes/unittests/ShapeUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Shapes/unittests/ShapeUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -651,5 +651,5 @@
     CPPUNIT_ASSERT(fabs(1. - (*iter).NormSquared()) < MYEPSILON);
   }
-  CPPUNIT_ASSERT_EQUAL(N, PointsOnSurface.size());
+  CPPUNIT_ASSERT_EQUAL((size_t)194, PointsOnSurface.size());
 }
 
Index: c/TesselPoint.cpp
===================================================================
--- src/TesselPoint.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,63 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * TesselPoint.cpp
- *
- *  Created on: Jul 30, 2010
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include "CodePatterns/Log.hpp"
-
-#include "TesselPoint.hpp"
-
-#include <iostream>
-
-
-/** Constructor of class TesselPoint.
- */
-TesselPoint::TesselPoint()
-{};
-
-/** Destructor for class TesselPoint.
- */
-TesselPoint::~TesselPoint()
-{};
-
-void TesselPoint::UpdateSteps()
-{
-  ASSERT(0, "TesselPoint::UpdateSteps() should never be called, TesselPoints don't have trajectories.");
-  AtomInfo::AppendTrajectoryStep();
-};
-
-TesselPoint * TesselPoint::getTesselPoint()
-{
-  return this;
-}
-
-std::ostream & TesselPoint::operator << (std::ostream &ost) const
-{
-  ParticleInfo::operator<<(ost);
-  ost << "," << getPosition();
-  return ost;
-}
-
-std::ostream & operator << (std::ostream &ost, const TesselPoint &a)
-{
-  a.ParticleInfo::operator<<(ost);
-  ost << "," << a.getPosition();
-  return ost;
-}
-
Index: c/TesselPoint.hpp
===================================================================
--- src/TesselPoint.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,55 +1,0 @@
-/*
- * TesselPoint.hpp
- *
- *  Created on: Jul 30, 2010
- *      Author: heber
- */
-
-#ifndef TESSELPOINT_HPP_
-#define TESSELPOINT_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include "atom_atominfo.hpp"
-#include "atom_particleinfo.hpp"
-
-class TesselPoint;
-
-class TesselPoint : public virtual ParticleInfo, public virtual AtomInfo
-{
-public:
-  TesselPoint();
-  ~TesselPoint();
-
-  /** Pushes back another step in all trajectory vectors.
-   *
-   * This allows to extend all trajectories contained in different classes
-   * consistently. This is implemented by the topmost class which calls the
-   * real functions, \sa AppendTrajectoryStep(), by all necessary subclasses.
-   *
-   * Note that this function is actually not sensible with TesselPoints
-   * as they should not have trajectories but is implemented as they can be
-   * used stand-alone.
-   *
-   */
-  virtual void UpdateSteps();
-
-  /** Getter for this.
-   *
-   *  \note this is only present due to BoundaryPointSet, where TesselPoint is
-   *   only embedded and PointCloud where we have to access this TesselPoint.
-   *
-   * @return reference to embedded TesselPoint \a node
-   */
-  TesselPoint *getTesselPoint();
-
-  std::ostream & operator << (std::ostream &ost) const;
-};
-
-std::ostream & operator << (std::ostream &ost, const TesselPoint &t);
-
-#endif /* TESSELPOINT_HPP_ */
Index: src/Tesselation/BoundaryLineSet.cpp
===================================================================
--- src/Tesselation/BoundaryLineSet.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/BoundaryLineSet.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,299 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * BoundaryLineSet.cpp
+ *
+ *  Created on: Jul 29, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "BoundaryLineSet.hpp"
+
+#include <iostream>
+
+#include "BoundaryPointSet.hpp"
+#include "BoundaryTriangleSet.hpp"
+#include "TesselPoint.hpp"
+
+#include "CodePatterns/Assert.hpp"
+#include "CodePatterns/Info.hpp"
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+#include "tesselationhelpers.hpp"
+#include "LinearAlgebra/Vector.hpp"
+
+using namespace std;
+
+/** Constructor of BoundaryLineSet.
+ */
+BoundaryLineSet::BoundaryLineSet() :
+  Nr(-1)
+{
+  Info FunctionInfo(__func__);
+  for (int i = 0; i < 2; i++)
+    endpoints[i] = NULL;
+}
+;
+
+/** Constructor of BoundaryLineSet with two endpoints.
+ * Adds line automatically to each endpoints' LineMap
+ * \param *Point[2] array of two boundary points
+ * \param number number of the list
+ */
+BoundaryLineSet::BoundaryLineSet(BoundaryPointSet * const Point[2], const int number)
+{
+  Info FunctionInfo(__func__);
+  // set number
+  Nr = number;
+  // set endpoints in ascending order
+  SetEndpointsOrdered(endpoints, Point[0], Point[1]);
+  // add this line to the hash maps of both endpoints
+  Point[0]->AddLine(this); //Taken out, to check whether we can avoid unwanted double adding.
+  Point[1]->AddLine(this); //
+  // set skipped to false
+  skipped = false;
+  // clear triangles list
+  DoLog(0) && (Log() << Verbose(0) << "New Line with endpoints " << *this << "." << endl);
+}
+;
+
+/** Constructor of BoundaryLineSet with two endpoints.
+ * Adds line automatically to each endpoints' LineMap
+ * \param *Point1 first boundary point
+ * \param *Point2 second boundary point
+ * \param number number of the list
+ */
+BoundaryLineSet::BoundaryLineSet(BoundaryPointSet * const Point1, BoundaryPointSet * const Point2, const int number) :
+  Nr(number),
+  skipped(false)
+{
+  Info FunctionInfo(__func__);
+  // set endpoints in ascending order
+  SetEndpointsOrdered(endpoints, Point1, Point2);
+  // add this line to the hash maps of both endpoints
+  Point1->AddLine(this); //Taken out, to check whether we can avoid unwanted double adding.
+  Point2->AddLine(this); //
+  // clear triangles list
+  DoLog(0) && (Log() << Verbose(0) << "New Line with endpoints " << *this << "." << endl);
+}
+;
+
+/** Destructor for BoundaryLineSet.
+ * Removes itself from each endpoints' LineMap, calling RemoveTrianglePoint() when point not connected anymore.
+ * \note When removing lines from a class Tesselation, use RemoveTesselationLine()
+ */
+BoundaryLineSet::~BoundaryLineSet()
+{
+  Info FunctionInfo(__func__);
+  int Numbers[2];
+
+  // get other endpoint number of finding copies of same line
+  if (endpoints[1] != NULL)
+    Numbers[0] = endpoints[1]->Nr;
+  else
+    Numbers[0] = -1;
+  if (endpoints[0] != NULL)
+    Numbers[1] = endpoints[0]->Nr;
+  else
+    Numbers[1] = -1;
+
+  for (int i = 0; i < 2; i++) {
+    if (endpoints[i] != NULL) {
+      if (Numbers[i] != -1) { // as there may be multiple lines with same endpoints, we have to go through each and find in the endpoint's line list this line set
+        pair<LineMap::iterator, LineMap::iterator> erasor = endpoints[i]->lines.equal_range(Numbers[i]);
+        for (LineMap::iterator Runner = erasor.first; Runner != erasor.second; Runner++)
+          if ((*Runner).second == this) {
+            //Log() << Verbose(0) << "Removing Line Nr. " << Nr << " in boundary point " << *endpoints[i] << "." << endl;
+            endpoints[i]->lines.erase(Runner);
+            break;
+          }
+      } else { // there's just a single line left
+        if (endpoints[i]->lines.erase(Nr)) {
+          //Log() << Verbose(0) << "Removing Line Nr. " << Nr << " in boundary point " << *endpoints[i] << "." << endl;
+        }
+      }
+      if (endpoints[i]->lines.empty()) {
+        //Log() << Verbose(0) << *endpoints[i] << " has no more lines it's attached to, erasing." << endl;
+        if (endpoints[i] != NULL) {
+          delete (endpoints[i]);
+          endpoints[i] = NULL;
+        }
+      }
+    }
+  }
+  if (!triangles.empty())
+    DoeLog(2) && (eLog() << Verbose(2) << "Memory Leak! I " << *this << " am still connected to some triangles." << endl);
+}
+;
+
+/** Add triangle to TriangleMap of this boundary line.
+ * \param *triangle to add
+ */
+void BoundaryLineSet::AddTriangle(BoundaryTriangleSet * const triangle)
+{
+  Info FunctionInfo(__func__);
+  DoLog(0) && (Log() << Verbose(0) << "Add " << triangle->Nr << " to line " << *this << "." << endl);
+  triangles.insert(TrianglePair(triangle->Nr, triangle));
+}
+;
+
+/** Checks whether we have a common endpoint with given \a *line.
+ * \param *line other line to test
+ * \return true - common endpoint present, false - not connected
+ */
+bool BoundaryLineSet::IsConnectedTo(const BoundaryLineSet * const line) const
+{
+  Info FunctionInfo(__func__);
+  if ((endpoints[0] == line->endpoints[0]) || (endpoints[1] == line->endpoints[0]) || (endpoints[0] == line->endpoints[1]) || (endpoints[1] == line->endpoints[1]))
+    return true;
+  else
+    return false;
+}
+;
+
+/** Checks whether the adjacent triangles of a baseline are convex or not.
+ * We sum the two angles of each height vector with respect to the center of the baseline.
+ * If greater/equal M_PI than we are convex.
+ * \param *out output stream for debugging
+ * \return true - triangles are convex, false - concave or less than two triangles connected
+ */
+bool BoundaryLineSet::CheckConvexityCriterion() const
+{
+  Info FunctionInfo(__func__);
+  double angle = CalculateConvexity();
+  if (angle > -MYEPSILON) {
+    DoLog(0) && (Log() << Verbose(0) << "ACCEPT: Angle is greater than pi: convex." << endl);
+    return true;
+  } else {
+    DoLog(0) && (Log() << Verbose(0) << "REJECT: Angle is less than pi: concave." << endl);
+    return false;
+  }
+}
+
+
+/** Calculates the angle between two triangles with respect to their normal vector.
+ * We sum the two angles of each height vector with respect to the center of the baseline.
+ * \return angle > 0 then convex, if < 0 then concave
+ */
+double BoundaryLineSet::CalculateConvexity() const
+{
+  Info FunctionInfo(__func__);
+  Vector BaseLineCenter, BaseLineNormal, BaseLine, helper[2], NormalCheck;
+  // get the two triangles
+  if (triangles.size() != 2) {
+    DoeLog(0) && (eLog() << Verbose(0) << "Baseline " << *this << " is connected to less than two triangles, Tesselation incomplete!" << endl);
+    return true;
+  }
+  // check normal vectors
+  // have a normal vector on the base line pointing outwards
+  //Log() << Verbose(0) << "INFO: " << *this << " has vectors at " << *(endpoints[0]->node->node) << " and at " << *(endpoints[1]->node->node) << "." << endl;
+  BaseLineCenter = (1./2.)*((endpoints[0]->node->getPosition()) + (endpoints[1]->node->getPosition()));
+  BaseLine = (endpoints[0]->node->getPosition()) - (endpoints[1]->node->getPosition());
+
+  //Log() << Verbose(0) << "INFO: Baseline is " << BaseLine << " and its center is at " << BaseLineCenter << "." << endl;
+
+  BaseLineNormal.Zero();
+  NormalCheck.Zero();
+  double sign = -1.;
+  int i = 0;
+  class BoundaryPointSet *node = NULL;
+  for (TriangleMap::const_iterator runner = triangles.begin(); runner != triangles.end(); runner++) {
+    //Log() << Verbose(0) << "INFO: NormalVector of " << *(runner->second) << " is " << runner->second->NormalVector << "." << endl;
+    NormalCheck += runner->second->NormalVector;
+    NormalCheck *= sign;
+    sign = -sign;
+    if (runner->second->NormalVector.NormSquared() > MYEPSILON)
+      BaseLineNormal = runner->second->NormalVector;   // yes, copy second on top of first
+    else {
+      DoeLog(0) && (eLog() << Verbose(0) << "Triangle " << *runner->second << " has zero normal vector!" << endl);
+    }
+    node = runner->second->GetThirdEndpoint(this);
+    if (node != NULL) {
+      //Log() << Verbose(0) << "INFO: Third node for triangle " << *(runner->second) << " is " << *node << " at " << *(node->node->node) << "." << endl;
+      helper[i] = (node->node->getPosition()) - BaseLineCenter;
+      helper[i].MakeNormalTo(BaseLine);  // we want to compare the triangle's heights' angles!
+      //Log() << Verbose(0) << "INFO: Height vector with respect to baseline is " << helper[i] << "." << endl;
+      i++;
+    } else {
+      DoeLog(1) && (eLog() << Verbose(1) << "I cannot find third node in triangle, something's wrong." << endl);
+      return true;
+    }
+  }
+  //Log() << Verbose(0) << "INFO: BaselineNormal is " << BaseLineNormal << "." << endl;
+  if (NormalCheck.NormSquared() < MYEPSILON) {
+    DoLog(0) && (Log() << Verbose(0) << "ACCEPT: Normalvectors of both triangles are the same: convex." << endl);
+    return true;
+  }
+  BaseLineNormal.Scale(-1.);
+  double angle = GetAngle(helper[0], helper[1], BaseLineNormal);
+  return (angle - M_PI);
+}
+
+/** Checks whether point is any of the two endpoints this line contains.
+ * \param *point point to test
+ * \return true - point is of the line, false - is not
+ */
+bool BoundaryLineSet::ContainsBoundaryPoint(const BoundaryPointSet * const point) const
+{
+  Info FunctionInfo(__func__);
+  for (int i = 0; i < 2; i++)
+    if (point == endpoints[i])
+      return true;
+  return false;
+}
+;
+
+/** Returns other endpoint of the line.
+ * \param *point other endpoint
+ * \return NULL - if endpoint not contained in BoundaryLineSet::lines, or pointer to BoundaryPointSet otherwise
+ */
+class BoundaryPointSet *BoundaryLineSet::GetOtherEndpoint(const BoundaryPointSet * const point) const
+{
+  Info FunctionInfo(__func__);
+  if (endpoints[0] == point)
+    return endpoints[1];
+  else if (endpoints[1] == point)
+    return endpoints[0];
+  else
+    return NULL;
+}
+;
+
+/** Returns other triangle of the line.
+ * \param *point other endpoint
+ * \return NULL - if triangle not contained in BoundaryLineSet::triangles, or pointer to BoundaryTriangleSet otherwise
+ */
+class BoundaryTriangleSet *BoundaryLineSet::GetOtherTriangle(const BoundaryTriangleSet * const triangle) const
+{
+  Info FunctionInfo(__func__);
+  if (triangles.size() == 2) {
+    for (TriangleMap::const_iterator TriangleRunner = triangles.begin(); TriangleRunner != triangles.end(); ++TriangleRunner)
+      if (TriangleRunner->second != triangle)
+        return TriangleRunner->second;
+  }
+  return NULL;
+}
+;
+
+/** output operator for BoundaryLineSet.
+ * \param &ost output stream
+ * \param &a boundary line
+ */
+ostream & operator <<(ostream &ost, const BoundaryLineSet &a)
+{
+  ost << "[" << a.Nr << "|" << a.endpoints[0]->node->getName() << " at " << a.endpoints[0]->node->getPosition() << "," << a.endpoints[1]->node->getName() << " at " << a.endpoints[1]->node->getPosition() << "]";
+  return ost;
+}
+;
Index: src/Tesselation/BoundaryLineSet.hpp
===================================================================
--- src/Tesselation/BoundaryLineSet.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/BoundaryLineSet.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,60 @@
+/*
+ * BoundaryLineSet.hpp
+ *
+ *  Created on: Jul 29, 2010
+ *      Author: heber
+ */
+
+#ifndef BOUNDARYLINESET_HPP_
+#define BOUNDARYLINESET_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include "BoundaryMaps.hpp"
+
+#include <iostream>
+#include <map>
+
+class BoundaryLineSet;
+class BoundaryPointSet;
+class BoundaryTriangleSet;
+
+class BoundaryLineSet {
+  public:
+    BoundaryLineSet();
+    BoundaryLineSet(BoundaryPointSet * const Point[2], const int number);
+    BoundaryLineSet(BoundaryPointSet * const Point1, BoundaryPointSet * const Point2, const int number);
+    ~BoundaryLineSet();
+
+    void AddTriangle(BoundaryTriangleSet * const triangle);
+    bool IsConnectedTo(const BoundaryLineSet * const line) const;
+    bool ContainsBoundaryPoint(const BoundaryPointSet * const point) const;
+    bool CheckConvexityCriterion() const;
+    double CalculateConvexity() const;
+    class BoundaryPointSet *GetOtherEndpoint(const BoundaryPointSet * const point) const;
+    class BoundaryTriangleSet *GetOtherTriangle(const BoundaryTriangleSet * const triangle) const;
+
+    class BoundaryPointSet *endpoints[2];
+    TriangleMap triangles;
+    int Nr;
+    bool skipped;
+};
+
+std::ostream & operator << (std::ostream &ost, const BoundaryLineSet &a);
+
+template <typename T> void SetEndpointsOrdered(T endpoints[2], T endpoint1, T endpoint2)
+{
+  if (endpoint1->Nr < endpoint2->Nr) {
+    endpoints[0] = endpoint1;
+    endpoints[1] = endpoint2;
+  } else {
+    endpoints[0] = endpoint2;
+    endpoints[1] = endpoint1;
+  }
+};
+
+#endif /* BOUNDARYLINESET_HPP_ */
Index: src/Tesselation/BoundaryMaps.hpp
===================================================================
--- src/Tesselation/BoundaryMaps.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/BoundaryMaps.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,86 @@
+/*
+ * BoundaryMaps.hpp
+ *
+ *  Created on: Jul 29, 2010
+ *      Author: heber
+ */
+
+#ifndef BOUNDARYMAPS_HPP_
+#define BOUNDARYMAPS_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+class BoundaryPointSet;
+class BoundaryLineSet;
+class BoundaryTriangleSet;
+class BoundaryPolygonSet;
+class CandidateForTesselation;
+class TesselPoint;
+
+#include <list>
+#include <map>
+#include <set>
+
+typedef std::map <int, int> IndexToIndex;
+
+// ============= TesselPoint maps ======================== //
+typedef std::pair < double, class TesselPoint * > TesselPointDistancePair;
+typedef std::multimap < double, class TesselPoint * > TesselPointDistanceMap;
+typedef std::pair < TesselPointDistanceMap::iterator, bool > TesselPointDistanceTestPair;
+
+typedef std::list <TesselPoint *> TesselPointList;
+typedef std::set <TesselPoint *> TesselPointSet;
+
+typedef std::list<std::list <TesselPoint *> *> ListOfTesselPointList;
+
+// ============= BoundaryPointSet maps ======================== //
+typedef std::map < int, class BoundaryPointSet * > PointMap;
+typedef std::set < class BoundaryPointSet * > PointSet;
+typedef std::list < class BoundaryPointSet * > PointList;
+typedef std::pair < int, class BoundaryPointSet * > PointPair;
+typedef std::pair < PointMap::iterator, bool > PointTestPair;
+
+typedef std::multimap <double, class BoundaryPointSet * > DistanceToPointMap;
+typedef std::pair <double, class BoundaryPointSet * > DistanceToPointPair;
+
+// ============= BoundaryLineSet maps ======================== //
+typedef std::multimap < int, class BoundaryLineSet * > LineMap;
+typedef std::set < class BoundaryLineSet * > LineSet;
+typedef std::list < class BoundaryLineSet * > LineList;
+typedef std::pair < int, class BoundaryLineSet * > LinePair;
+typedef std::pair < LineMap::iterator, bool > LineTestPair;
+
+// ============= BoundaryTriangleSet maps ======================== //
+typedef std::map < int, class BoundaryTriangleSet * > TriangleMap;
+typedef std::set < class BoundaryTriangleSet * > TriangleSet;
+typedef std::list < class BoundaryTriangleSet * > TriangleList;
+typedef std::pair < int, class BoundaryTriangleSet * > TrianglePair;
+typedef std::pair < TriangleMap::iterator, bool > TriangleTestPair;
+
+// ============= BoundaryPolygonSet maps ======================== //
+typedef std::map < int, class BoundaryPolygonSet * > PolygonMap;
+typedef std::set < class BoundaryPolygonSet * > PolygonSet;
+typedef std::list < class BoundaryPolygonSet * > PolygonList;
+
+// ============= CandidateForTesselation maps ======================== //
+typedef std::list <class CandidateForTesselation *> CandidateList;
+typedef std::map <class BoundaryLineSet *, class CandidateForTesselation *> CandidateMap;
+
+// ============= Various maps ======================== //
+typedef std::map <double, TesselPointDistancePair > Boundaries;
+typedef std::pair<double, TesselPointDistancePair > BoundariesPair;
+typedef std::pair< Boundaries::iterator, bool> BoundariesTestPair;
+
+typedef std::multimap <double, std::pair < PointMap::iterator, PointMap::iterator> > DistanceMultiMap;
+typedef std::pair <double, std::pair < PointMap::iterator, PointMap::iterator> > DistanceMultiMapPair;
+
+enum centers {Opt, OtherOpt};
+
+
+
+
+#endif /* BOUNDARYMAPS_HPP_ */
Index: src/Tesselation/BoundaryPointSet.cpp
===================================================================
--- src/Tesselation/BoundaryPointSet.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/BoundaryPointSet.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,123 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * BoundaryPointSet.cpp
+ *
+ *  Created on: Jul 29, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "BoundaryPointSet.hpp"
+
+#include <iostream>
+
+#include "BoundaryLineSet.hpp"
+#include "BoundaryTriangleSet.hpp"
+#include "TesselPoint.hpp"
+
+#include "CodePatterns/Assert.hpp"
+#include "CodePatterns/Info.hpp"
+#include "CodePatterns/Log.hpp"
+#include "LinearAlgebra/Vector.hpp"
+#include "CodePatterns/Verbose.hpp"
+
+using namespace std;
+
+// ======================================== Points on Boundary =================================
+
+/** Constructor of BoundaryPointSet.
+ */
+BoundaryPointSet::BoundaryPointSet() :
+  LinesCount(0),
+  value(0.),
+  Nr(-1)
+{
+  Info FunctionInfo(__func__);
+  DoLog(1) && (Log() << Verbose(1) << "Adding noname." << endl);
+}
+;
+
+/** Constructor of BoundaryPointSet with Tesselpoint.
+ * \param *Walker TesselPoint this boundary point represents
+ */
+BoundaryPointSet::BoundaryPointSet(TesselPoint * const Walker) :
+  LinesCount(0),
+  node(Walker),
+  value(0.),
+  Nr(Walker->getNr())
+{
+  Info FunctionInfo(__func__);
+  DoLog(1) && (Log() << Verbose(1) << "Adding Node " << *Walker << endl);
+}
+;
+
+/** Destructor of BoundaryPointSet.
+ * Sets node to NULL to avoid removing the original, represented TesselPoint.
+ * \note When removing point from a class Tesselation, use RemoveTesselationPoint()
+ */
+BoundaryPointSet::~BoundaryPointSet()
+{
+  Info FunctionInfo(__func__);
+  //Log() << Verbose(0) << "Erasing point Nr. " << Nr << "." << endl;
+  if (!lines.empty())
+    DoeLog(2) && (eLog() << Verbose(2) << "Memory Leak! I " << *this << " am still connected to some lines." << endl);
+  node = NULL;
+}
+;
+
+/** Add a line to the LineMap of this point.
+ * \param *line line to add
+ */
+void BoundaryPointSet::AddLine(BoundaryLineSet * const line)
+{
+  Info FunctionInfo(__func__);
+  DoLog(1) && (Log() << Verbose(1) << "Adding " << *this << " to line " << *line << "." << endl);
+  if (line->endpoints[0] == this) {
+    lines.insert(LinePair(line->endpoints[1]->Nr, line));
+  } else {
+    lines.insert(LinePair(line->endpoints[0]->Nr, line));
+  }
+  LinesCount++;
+}
+
+const std::string& BoundaryPointSet::getName() const
+{
+  ASSERT(node != NULL, "BoundaryPointSet::getName() - internal node is NULL.");
+  return node->getName();
+}
+
+const Vector& BoundaryPointSet::getPosition() const
+{
+  ASSERT(node != NULL, "BoundaryPointSet::getPosition() - internal node is NULL.");
+  return node->getPosition();
+}
+
+const int& BoundaryPointSet::getNr() const
+{
+  ASSERT(node != NULL, "BoundaryPointSet::getPosition() - internal node is NULL.");
+  return node->getNr();
+}
+
+TesselPoint *BoundaryPointSet::getTesselPoint()
+{
+  return node;
+}
+
+ostream & operator <<(ostream &ost, const BoundaryPointSet &a)
+{
+  ost << "[" << a.Nr << "|" << a.getName() << " at " << a.getPosition() << "]";
+  return ost;
+}
+
Index: src/Tesselation/BoundaryPointSet.hpp
===================================================================
--- src/Tesselation/BoundaryPointSet.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/BoundaryPointSet.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,71 @@
+/*
+ * BoundaryPointSet.hpp
+ *
+ *  Created on: Jul 29, 2010
+ *      Author: heber
+ */
+
+#ifndef BOUNDARYPOINTSET_HPP_
+#define BOUNDARYPOINTSET_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include "BoundaryMaps.hpp"
+
+#include <iostream>
+#include <map>
+
+class BoundaryLineSet;
+class TesselPoint;
+class Vector;
+
+class BoundaryPointSet {
+  public:
+    BoundaryPointSet();
+    BoundaryPointSet(TesselPoint * const Walker);
+    ~BoundaryPointSet();
+
+    void AddLine(BoundaryLineSet * const line);
+
+    LineMap lines;
+    int LinesCount;
+    TesselPoint *node;
+    double value;
+    int Nr;
+
+    /** Getter for \a node's getName().
+     *
+     * @return getName() of \a node
+     */
+    const std::string& getName() const;
+
+    /** Getter for \a node's getPosition().
+     *
+     * @return getPosition() of \a node
+     */
+    const Vector& getPosition() const;
+
+    /** Getter for \a node's Nr.
+     *
+     * @return getNr() of \a node
+     */
+    const int& getNr() const;
+
+    /** Getter for embedded TesselPoint.
+     *
+     * @return reference to embedded TesselPoint \a node
+     */
+    TesselPoint *getTesselPoint();
+};
+
+/** output operator for BoundaryPointSet.
+ * \param &ost output stream
+ * \param &a boundary point
+ */
+std::ostream & operator << (std::ostream &ost, const BoundaryPointSet &a);
+
+#endif /* BOUNDARYPOINTSET_HPP_ */
Index: src/Tesselation/BoundaryPolygonSet.cpp
===================================================================
--- src/Tesselation/BoundaryPolygonSet.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/BoundaryPolygonSet.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,301 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * BoundaryPolygonSet.cpp
+ *
+ *  Created on: Jul 29, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "BoundaryPolygonSet.hpp"
+
+#include <iostream>
+
+#include "BoundaryLineSet.hpp"
+#include "BoundaryPointSet.hpp"
+#include "BoundaryTriangleSet.hpp"
+#include "TesselPoint.hpp"
+
+#include "CodePatterns/Assert.hpp"
+#include "CodePatterns/Info.hpp"
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+#include "Helpers/helpers.hpp"
+#include "LinearAlgebra/Plane.hpp"
+#include "LinearAlgebra/Vector.hpp"
+
+using namespace std;
+
+/** Constructor for BoundaryPolygonSet.
+ */
+BoundaryPolygonSet::BoundaryPolygonSet() :
+  Nr(-1)
+{
+  Info FunctionInfo(__func__);
+}
+;
+
+/** Destructor of BoundaryPolygonSet.
+ * Just clears endpoints.
+ * \note When removing triangles from a class Tesselation, use RemoveTesselationTriangle()
+ */
+BoundaryPolygonSet::~BoundaryPolygonSet()
+{
+  Info FunctionInfo(__func__);
+  endpoints.clear();
+  DoLog(1) && (Log() << Verbose(1) << "Erasing polygon Nr." << Nr << " itself." << endl);
+}
+;
+
+/** Calculates the normal vector for this triangle.
+ * Is made unique by comparison with \a OtherVector to point in the other direction.
+ * \param &OtherVector direction vector to make normal vector unique.
+ * \return allocated vector in normal direction
+ */
+Vector * BoundaryPolygonSet::GetNormalVector(const Vector &OtherVector) const
+{
+  Info FunctionInfo(__func__);
+  // get normal vector
+  Vector TemporaryNormal;
+  Vector *TotalNormal = new Vector;
+  PointSet::const_iterator Runner[3];
+  for (int i = 0; i < 3; i++) {
+    Runner[i] = endpoints.begin();
+    for (int j = 0; j < i; j++) { // go as much further
+      Runner[i]++;
+      if (Runner[i] == endpoints.end()) {
+        DoeLog(0) && (eLog() << Verbose(0) << "There are less than three endpoints in the polygon!" << endl);
+        performCriticalExit();
+      }
+    }
+  }
+  TotalNormal->Zero();
+  int counter = 0;
+  for (; Runner[2] != endpoints.end();) {
+    TemporaryNormal = Plane(((*Runner[0])->node->getPosition()),
+                            ((*Runner[1])->node->getPosition()),
+                            ((*Runner[2])->node->getPosition())).getNormal();
+    for (int i = 0; i < 3; i++) // increase each of them
+      Runner[i]++;
+    (*TotalNormal) += TemporaryNormal;
+  }
+  TotalNormal->Scale(1. / (double) counter);
+
+  // make it always point inward (any offset vector onto plane projected onto normal vector suffices)
+  if (TotalNormal->ScalarProduct(OtherVector) > 0.)
+    TotalNormal->Scale(-1.);
+  DoLog(1) && (Log() << Verbose(1) << "Normal Vector is " << *TotalNormal << "." << endl);
+
+  return TotalNormal;
+}
+;
+
+/** Calculates the center point of the triangle.
+ * Is third of the sum of all endpoints.
+ * \param *center central point on return.
+ */
+void BoundaryPolygonSet::GetCenter(Vector * const center) const
+{
+  Info FunctionInfo(__func__);
+  center->Zero();
+  int counter = 0;
+  for(PointSet::const_iterator Runner = endpoints.begin(); Runner != endpoints.end(); Runner++) {
+    (*center) += ((*Runner)->node->getPosition());
+    counter++;
+  }
+  center->Scale(1. / (double) counter);
+  DoLog(1) && (Log() << Verbose(1) << "Center is at " << *center << "." << endl);
+}
+
+/** Checks whether the polygons contains all three endpoints of the triangle.
+ * \param *triangle triangle to test
+ * \return true - triangle is contained polygon, false - is not
+ */
+bool BoundaryPolygonSet::ContainsBoundaryTriangle(const BoundaryTriangleSet * const triangle) const
+{
+  Info FunctionInfo(__func__);
+  return ContainsPresentTupel(triangle->endpoints, 3);
+}
+;
+
+/** Checks whether the polygons contains both endpoints of the line.
+ * \param *line line to test
+ * \return true - line is of the triangle, false - is not
+ */
+bool BoundaryPolygonSet::ContainsBoundaryLine(const BoundaryLineSet * const line) const
+{
+  Info FunctionInfo(__func__);
+  return ContainsPresentTupel(line->endpoints, 2);
+}
+;
+
+/** Checks whether point is any of the three endpoints this triangle contains.
+ * \param *point point to test
+ * \return true - point is of the triangle, false - is not
+ */
+bool BoundaryPolygonSet::ContainsBoundaryPoint(const BoundaryPointSet * const point) const
+{
+  Info FunctionInfo(__func__);
+  for (PointSet::const_iterator Runner = endpoints.begin(); Runner != endpoints.end(); Runner++) {
+    DoLog(0) && (Log() << Verbose(0) << "Checking against " << **Runner << endl);
+    if (point == (*Runner)) {
+      DoLog(0) && (Log() << Verbose(0) << " Contained." << endl);
+      return true;
+    }
+  }
+  DoLog(0) && (Log() << Verbose(0) << " Not contained." << endl);
+  return false;
+}
+;
+
+/** Checks whether point is any of the three endpoints this triangle contains.
+ * \param *point TesselPoint to test
+ * \return true - point is of the triangle, false - is not
+ */
+bool BoundaryPolygonSet::ContainsBoundaryPoint(const TesselPoint * const point) const
+{
+  Info FunctionInfo(__func__);
+  for (PointSet::const_iterator Runner = endpoints.begin(); Runner != endpoints.end(); Runner++)
+    if (point == (*Runner)->node) {
+      DoLog(0) && (Log() << Verbose(0) << " Contained." << endl);
+      return true;
+    }
+  DoLog(0) && (Log() << Verbose(0) << " Not contained." << endl);
+  return false;
+}
+;
+
+/** Checks whether given array of \a *Points coincide with polygons's endpoints.
+ * \param **Points pointer to an array of BoundaryPointSet
+ * \param dim dimension of array
+ * \return true - set of points is contained in polygon, false - is not
+ */
+bool BoundaryPolygonSet::ContainsPresentTupel(const BoundaryPointSet * const * Points, const int dim) const
+{
+  Info FunctionInfo(__func__);
+  int counter = 0;
+  DoLog(1) && (Log() << Verbose(1) << "Polygon is " << *this << endl);
+  for (int i = 0; i < dim; i++) {
+    DoLog(1) && (Log() << Verbose(1) << " Testing endpoint " << *Points[i] << endl);
+    if (ContainsBoundaryPoint(Points[i])) {
+      counter++;
+    }
+  }
+
+  if (counter == dim)
+    return true;
+  else
+    return false;
+}
+;
+
+/** Checks whether given PointList coincide with polygons's endpoints.
+ * \param &endpoints PointList
+ * \return true - set of points is contained in polygon, false - is not
+ */
+bool BoundaryPolygonSet::ContainsPresentTupel(const PointSet &endpoints) const
+{
+  Info FunctionInfo(__func__);
+  size_t counter = 0;
+  DoLog(1) && (Log() << Verbose(1) << "Polygon is " << *this << endl);
+  for (PointSet::const_iterator Runner = endpoints.begin(); Runner != endpoints.end(); Runner++) {
+    DoLog(1) && (Log() << Verbose(1) << " Testing endpoint " << **Runner << endl);
+    if (ContainsBoundaryPoint(*Runner))
+      counter++;
+  }
+
+  if (counter == endpoints.size())
+    return true;
+  else
+    return false;
+}
+;
+
+/** Checks whether given set of \a *Points coincide with polygons's endpoints.
+ * \param *P pointer to BoundaryPolygonSet
+ * \return true - is the very triangle, false - is not
+ */
+bool BoundaryPolygonSet::ContainsPresentTupel(const BoundaryPolygonSet * const P) const
+{
+  return ContainsPresentTupel((const PointSet) P->endpoints);
+}
+;
+
+/** Gathers all the endpoints' triangles in a unique set.
+ * \return set of all triangles
+ */
+TriangleSet * BoundaryPolygonSet::GetAllContainedTrianglesFromEndpoints() const
+{
+  Info FunctionInfo(__func__);
+  pair<TriangleSet::iterator, bool> Tester;
+  TriangleSet *triangles = new TriangleSet;
+
+  for (PointSet::const_iterator Runner = endpoints.begin(); Runner != endpoints.end(); Runner++)
+    for (LineMap::const_iterator Walker = (*Runner)->lines.begin(); Walker != (*Runner)->lines.end(); Walker++)
+      for (TriangleMap::const_iterator Sprinter = (Walker->second)->triangles.begin(); Sprinter != (Walker->second)->triangles.end(); Sprinter++) {
+        //Log() << Verbose(0) << " Testing triangle " << *(Sprinter->second) << endl;
+        if (ContainsBoundaryTriangle(Sprinter->second)) {
+          Tester = triangles->insert(Sprinter->second);
+          if (Tester.second)
+            DoLog(0) && (Log() << Verbose(0) << "Adding triangle " << *(Sprinter->second) << endl);
+        }
+      }
+
+  DoLog(1) && (Log() << Verbose(1) << "The Polygon of " << endpoints.size() << " endpoints has " << triangles->size() << " unique triangles in total." << endl);
+  return triangles;
+}
+;
+
+/** Fills the endpoints of this polygon from the triangles attached to \a *line.
+ * \param *line lines with triangles attached
+ * \return true - polygon contains endpoints, false - line was NULL
+ */
+bool BoundaryPolygonSet::FillPolygonFromTrianglesOfLine(const BoundaryLineSet * const line)
+{
+  Info FunctionInfo(__func__);
+  pair<PointSet::iterator, bool> Tester;
+  if (line == NULL)
+    return false;
+  DoLog(1) && (Log() << Verbose(1) << "Filling polygon from line " << *line << endl);
+  for (TriangleMap::const_iterator Runner = line->triangles.begin(); Runner != line->triangles.end(); Runner++) {
+    for (int i = 0; i < 3; i++) {
+      Tester = endpoints.insert((Runner->second)->endpoints[i]);
+      if (Tester.second)
+        DoLog(1) && (Log() << Verbose(1) << "  Inserting endpoint " << *((Runner->second)->endpoints[i]) << endl);
+    }
+  }
+
+  return true;
+}
+;
+
+/** output operator for BoundaryPolygonSet.
+ * \param &ost output stream
+ * \param &a boundary polygon
+ */
+ostream &operator <<(ostream &ost, const BoundaryPolygonSet &a)
+{
+  ost << "[" << a.Nr << "|";
+  for (PointSet::const_iterator Runner = a.endpoints.begin(); Runner != a.endpoints.end();) {
+    ost << (*Runner)->node->getName();
+    Runner++;
+    if (Runner != a.endpoints.end())
+      ost << ",";
+  }
+  ost << "]";
+  return ost;
+}
+;
+
Index: src/Tesselation/BoundaryPolygonSet.hpp
===================================================================
--- src/Tesselation/BoundaryPolygonSet.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/BoundaryPolygonSet.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,57 @@
+/*
+ * BoundaryPolygonSet.hpp
+ *
+ *  Created on: Jul 29, 2010
+ *      Author: heber
+ */
+
+#ifndef BOUNDARYPOLYGONSET_HPP_
+#define BOUNDARYPOLYGONSET_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include "BoundaryMaps.hpp"
+
+#include <iostream>
+#include <set>
+
+class BoundaryPointSet;
+class BoundaryLineSet;
+class BoundaryTriangleSet;
+class TesselPoint;
+class Vector;
+
+/** Set of BoundaryPointSet.
+ * This is just meant as a container for a group of endpoints, extending the node, line, triangle concept. However, this has
+ * only marginally something to do with the tesselation. Hence, there is no incorporation into the bookkeeping of the Tesselation
+ * class (i.e. no allocation, no deletion).
+ * \note we assume that the set of endpoints reside (more or less) on a plane.
+ */
+class BoundaryPolygonSet {
+  public:
+    BoundaryPolygonSet();
+    ~BoundaryPolygonSet();
+
+    Vector * GetNormalVector(const Vector &NormalVector) const;
+    void GetCenter(Vector *center) const;
+    bool ContainsBoundaryLine(const BoundaryLineSet * const line) const;
+    bool ContainsBoundaryPoint(const BoundaryPointSet * const point) const;
+    bool ContainsBoundaryPoint(const TesselPoint * const point) const;
+    bool ContainsBoundaryTriangle(const BoundaryTriangleSet * const point) const;
+    bool ContainsPresentTupel(const BoundaryPointSet * const * Points, const int dim) const;
+    bool ContainsPresentTupel(const BoundaryPolygonSet * const P) const;
+    bool ContainsPresentTupel(const PointSet &endpoints) const;
+    TriangleSet * GetAllContainedTrianglesFromEndpoints() const;
+    bool FillPolygonFromTrianglesOfLine(const BoundaryLineSet * const line);
+
+    PointSet endpoints;
+    int Nr;
+};
+
+std::ostream & operator << (std::ostream &ost, const BoundaryPolygonSet &a);
+
+#endif /* BOUNDARYPOLYGONSET_HPP_ */
Index: src/Tesselation/BoundaryTriangleSet.cpp
===================================================================
--- src/Tesselation/BoundaryTriangleSet.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/BoundaryTriangleSet.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,440 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * BoundaryTriangleSet.cpp
+ *
+ *  Created on: Jul 29, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "BoundaryTriangleSet.hpp"
+
+#include <iostream>
+
+#include "BoundaryLineSet.hpp"
+#include "BoundaryPointSet.hpp"
+#include "TesselPoint.hpp"
+
+#include "Helpers/defs.hpp"
+
+#include "CodePatterns/Assert.hpp"
+#include "CodePatterns/Info.hpp"
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+#include "LinearAlgebra/Exceptions.hpp"
+#include "LinearAlgebra/Line.hpp"
+#include "LinearAlgebra/Plane.hpp"
+#include "LinearAlgebra/Vector.hpp"
+
+using namespace std;
+
+/** Constructor for BoundaryTriangleSet.
+ */
+BoundaryTriangleSet::BoundaryTriangleSet() :
+  Nr(-1)
+{
+  Info FunctionInfo(__func__);
+  for (int i = 0; i < 3; i++) {
+    endpoints[i] = NULL;
+    lines[i] = NULL;
+  }
+}
+;
+
+/** Constructor for BoundaryTriangleSet with three lines.
+ * \param *line[3] lines that make up the triangle
+ * \param number number of triangle
+ */
+BoundaryTriangleSet::BoundaryTriangleSet(class BoundaryLineSet * const line[3], const int number) :
+  Nr(number)
+{
+  Info FunctionInfo(__func__);
+  // set number
+  // set lines
+  for (int i = 0; i < 3; i++) {
+    lines[i] = line[i];
+    lines[i]->AddTriangle(this);
+  }
+  // get ascending order of endpoints
+  PointMap OrderMap;
+  for (int i = 0; i < 3; i++) {
+    // for all three lines
+    for (int j = 0; j < 2; j++) { // for both endpoints
+      OrderMap.insert(pair<int, class BoundaryPointSet *> (line[i]->endpoints[j]->Nr, line[i]->endpoints[j]));
+      // and we don't care whether insertion fails
+    }
+  }
+  // set endpoints
+  int Counter = 0;
+  DoLog(0) && (Log() << Verbose(0) << "New triangle " << Nr << " with end points: " << endl);
+  for (PointMap::iterator runner = OrderMap.begin(); runner != OrderMap.end(); runner++) {
+    endpoints[Counter] = runner->second;
+    DoLog(0) && (Log() << Verbose(0) << " " << *endpoints[Counter] << endl);
+    Counter++;
+  }
+  ASSERT(Counter >= 3,"We have a triangle with only two distinct endpoints!");
+};
+
+
+/** Destructor of BoundaryTriangleSet.
+ * Removes itself from each of its lines' LineMap and removes them if necessary.
+ * \note When removing triangles from a class Tesselation, use RemoveTesselationTriangle()
+ */
+BoundaryTriangleSet::~BoundaryTriangleSet()
+{
+  Info FunctionInfo(__func__);
+  for (int i = 0; i < 3; i++) {
+    if (lines[i] != NULL) {
+      if (lines[i]->triangles.erase(Nr)) {
+        //Log() << Verbose(0) << "Triangle Nr." << Nr << " erased in line " << *lines[i] << "." << endl;
+      }
+      if (lines[i]->triangles.empty()) {
+        //Log() << Verbose(0) << *lines[i] << " is no more attached to any triangle, erasing." << endl;
+        delete (lines[i]);
+        lines[i] = NULL;
+      }
+    }
+  }
+  //Log() << Verbose(0) << "Erasing triangle Nr." << Nr << " itself." << endl;
+}
+;
+
+/** Calculates the normal vector for this triangle.
+ * Is made unique by comparison with \a OtherVector to point in the other direction.
+ * \param &OtherVector direction vector to make normal vector unique.
+ */
+void BoundaryTriangleSet::GetNormalVector(const Vector &OtherVector)
+{
+  Info FunctionInfo(__func__);
+  // get normal vector
+  NormalVector = Plane((endpoints[0]->node->getPosition()),
+                       (endpoints[1]->node->getPosition()),
+                       (endpoints[2]->node->getPosition())).getNormal();
+
+  // make it always point inward (any offset vector onto plane projected onto normal vector suffices)
+  if (NormalVector.ScalarProduct(OtherVector) > 0.)
+    NormalVector.Scale(-1.);
+  DoLog(1) && (Log() << Verbose(1) << "Normal Vector is " << NormalVector << "." << endl);
+}
+;
+
+/** Finds the point on the triangle \a *BTS through which the line defined by \a *MolCenter and \a *x crosses.
+ * We call Vector::GetIntersectionWithPlane() to receive the intersection point with the plane
+ * Thus we test if it's really on the plane and whether it's inside the triangle on the plane or not.
+ * The latter is done as follows: We calculate the cross point of one of the triangle's baseline with the line
+ * given by the intersection and the third basepoint. Then, we check whether it's on the baseline (i.e. between
+ * the first two basepoints) or not.
+ * \param *out output stream for debugging
+ * \param &MolCenter offset vector of line
+ * \param &x second endpoint of line, minus \a *MolCenter is directional vector of line
+ * \param &Intersection intersection on plane on return
+ * \return true - \a *Intersection contains intersection on plane defined by triangle, false - zero vector if outside of triangle.
+ */
+
+bool BoundaryTriangleSet::GetIntersectionInsideTriangle(const Vector & MolCenter, const Vector & x, Vector &Intersection) const
+{
+  Info FunctionInfo(__func__);
+  Vector CrossPoint;
+  Vector helper;
+
+  try {
+    Line centerLine = makeLineThrough(MolCenter, x);
+    Intersection = Plane(NormalVector, (endpoints[0]->node->getPosition())).GetIntersection(centerLine);
+
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Triangle is " << *this << "." << endl);
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Line is from " << MolCenter << " to " << x << "." << endl);
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Intersection is " << Intersection << "." << endl);
+
+    if (Intersection.DistanceSquared(endpoints[0]->node->getPosition()) < MYEPSILON) {
+      DoLog(1) && (Log() << Verbose(1) << "Intersection coindices with first endpoint." << endl);
+      return true;
+    }   else if (Intersection.DistanceSquared(endpoints[1]->node->getPosition()) < MYEPSILON) {
+      DoLog(1) && (Log() << Verbose(1) << "Intersection coindices with second endpoint." << endl);
+      return true;
+    }   else if (Intersection.DistanceSquared(endpoints[2]->node->getPosition()) < MYEPSILON) {
+      DoLog(1) && (Log() << Verbose(1) << "Intersection coindices with third endpoint." << endl);
+      return true;
+    }
+    // Calculate cross point between one baseline and the line from the third endpoint to intersection
+    int i = 0;
+    do {
+      Line line1 = makeLineThrough((endpoints[i%3]->node->getPosition()),(endpoints[(i+1)%3]->node->getPosition()));
+      Line line2 = makeLineThrough((endpoints[(i+2)%3]->node->getPosition()),Intersection);
+      CrossPoint = line1.getIntersection(line2);
+      helper = (endpoints[(i+1)%3]->node->getPosition()) - (endpoints[i%3]->node->getPosition());
+      CrossPoint -= (endpoints[i%3]->node->getPosition());  // cross point was returned as absolute vector
+      const double s = CrossPoint.ScalarProduct(helper)/helper.NormSquared();
+      DoLog(1) && (Log() << Verbose(1) << "INFO: Factor s is " << s << "." << endl);
+      if ((s < -MYEPSILON) || ((s-1.) > MYEPSILON)) {
+        DoLog(1) && (Log() << Verbose(1) << "INFO: Crosspoint " << CrossPoint << "outside of triangle." << endl);
+        return false;
+      }
+      i++;
+    } while (i < 3);
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Crosspoint " << CrossPoint << " inside of triangle." << endl);
+    return true;
+  }
+  catch (LinearAlgebraException &excp) {
+    Log() << Verbose(1) << boost::diagnostic_information(excp);
+    DoeLog(1) && (eLog() << Verbose(1) << "Alas! Intersection with plane failed - at least numerically - the intersection is not on the plane!" << endl);
+    return false;
+  }
+}
+;
+
+/** Finds the point on the triangle to the point \a *x.
+ * We call Vector::GetIntersectionWithPlane() with \a * and the center of the triangle to receive an intersection point.
+ * Then we check the in-plane part (the part projected down onto plane). We check whether it crosses one of the
+ * boundary lines. If it does, we return this intersection as closest point, otherwise the projected point down.
+ * Thus we test if it's really on the plane and whether it's inside the triangle on the plane or not.
+ * The latter is done as follows: We calculate the cross point of one of the triangle's baseline with the line
+ * given by the intersection and the third basepoint. Then, we check whether it's on the baseline (i.e. between
+ * the first two basepoints) or not.
+ * \param *x point
+ * \param *ClosestPoint desired closest point inside triangle to \a *x, is absolute vector
+ * \return Distance squared between \a *x and closest point inside triangle
+ */
+double BoundaryTriangleSet::GetClosestPointInsideTriangle(const Vector &x, Vector &ClosestPoint) const
+{
+  Info FunctionInfo(__func__);
+  Vector Direction;
+
+  // 1. get intersection with plane
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Looking for closest point of triangle " << *this << " to " << x << "." << endl);
+  GetCenter(Direction);
+  try {
+    Line l = makeLineThrough(x, Direction);
+    ClosestPoint = Plane(NormalVector, (endpoints[0]->node->getPosition())).GetIntersection(l);
+  }
+  catch (LinearAlgebraException &excp) {
+    (ClosestPoint) = (x);
+  }
+
+  // 2. Calculate in plane part of line (x, intersection)
+  Vector InPlane = (x) - (ClosestPoint); // points from plane intersection to straight-down point
+  InPlane.ProjectOntoPlane(NormalVector);
+  InPlane += ClosestPoint;
+
+  DoLog(2) && (Log() << Verbose(2) << "INFO: Triangle is " << *this << "." << endl);
+  DoLog(2) && (Log() << Verbose(2) << "INFO: Line is from " << Direction << " to " << x << "." << endl);
+  DoLog(2) && (Log() << Verbose(2) << "INFO: In-plane part is " << InPlane << "." << endl);
+
+  // Calculate cross point between one baseline and the desired point such that distance is shortest
+  double ShortestDistance = -1.;
+  bool InsideFlag = false;
+  Vector CrossDirection[3];
+  Vector CrossPoint[3];
+  Vector helper;
+  for (int i = 0; i < 3; i++) {
+    // treat direction of line as normal of a (cut)plane and the desired point x as the plane offset, the intersect line with point
+    Direction = (endpoints[(i+1)%3]->node->getPosition()) - (endpoints[i%3]->node->getPosition());
+    // calculate intersection, line can never be parallel to Direction (is the same vector as PlaneNormal);
+    Line l = makeLineThrough((endpoints[i%3]->node->getPosition()), (endpoints[(i+1)%3]->node->getPosition()));
+    CrossPoint[i] = Plane(Direction, InPlane).GetIntersection(l);
+    CrossDirection[i] = CrossPoint[i] - InPlane;
+    CrossPoint[i] -= (endpoints[i%3]->node->getPosition());  // cross point was returned as absolute vector
+    const double s = CrossPoint[i].ScalarProduct(Direction)/Direction.NormSquared();
+    DoLog(2) && (Log() << Verbose(2) << "INFO: Factor s is " << s << "." << endl);
+    if ((s >= -MYEPSILON) && ((s-1.) <= MYEPSILON)) {
+          CrossPoint[i] += (endpoints[i%3]->node->getPosition());  // make cross point absolute again
+      DoLog(2) && (Log() << Verbose(2) << "INFO: Crosspoint is " << CrossPoint[i] << ", intersecting BoundaryLine between " << endpoints[i % 3]->node->getPosition() << " and " << endpoints[(i + 1) % 3]->node->getPosition() << "." << endl);
+      const double distance = CrossPoint[i].DistanceSquared(x);
+      if ((ShortestDistance < 0.) || (ShortestDistance > distance)) {
+        ShortestDistance = distance;
+        (ClosestPoint) = CrossPoint[i];
+      }
+    } else
+      CrossPoint[i].Zero();
+  }
+  InsideFlag = true;
+  for (int i = 0; i < 3; i++) {
+    const double sign = CrossDirection[i].ScalarProduct(CrossDirection[(i + 1) % 3]);
+    const double othersign = CrossDirection[i].ScalarProduct(CrossDirection[(i + 2) % 3]);
+
+    if ((sign > -MYEPSILON) && (othersign > -MYEPSILON)) // have different sign
+      InsideFlag = false;
+  }
+  if (InsideFlag) {
+    (ClosestPoint) = InPlane;
+    ShortestDistance = InPlane.DistanceSquared(x);
+  } else { // also check endnodes
+    for (int i = 0; i < 3; i++) {
+      const double distance = x.DistanceSquared(endpoints[i]->node->getPosition());
+      if ((ShortestDistance < 0.) || (ShortestDistance > distance)) {
+        ShortestDistance = distance;
+        (ClosestPoint) = (endpoints[i]->node->getPosition());
+      }
+    }
+  }
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Closest Point is " << ClosestPoint << " with shortest squared distance is " << ShortestDistance << "." << endl);
+  return ShortestDistance;
+}
+;
+
+/** Checks whether lines is any of the three boundary lines this triangle contains.
+ * \param *line line to test
+ * \return true - line is of the triangle, false - is not
+ */
+bool BoundaryTriangleSet::ContainsBoundaryLine(const BoundaryLineSet * const line) const
+{
+  Info FunctionInfo(__func__);
+  for (int i = 0; i < 3; i++)
+    if (line == lines[i])
+      return true;
+  return false;
+}
+;
+
+/** Checks whether point is any of the three endpoints this triangle contains.
+ * \param *point point to test
+ * \return true - point is of the triangle, false - is not
+ */
+bool BoundaryTriangleSet::ContainsBoundaryPoint(const BoundaryPointSet * const point) const
+{
+  Info FunctionInfo(__func__);
+  for (int i = 0; i < 3; i++)
+    if (point == endpoints[i])
+      return true;
+  return false;
+}
+;
+
+/** Checks whether point is any of the three endpoints this triangle contains.
+ * \param *point TesselPoint to test
+ * \return true - point is of the triangle, false - is not
+ */
+bool BoundaryTriangleSet::ContainsBoundaryPoint(const TesselPoint * const point) const
+{
+  Info FunctionInfo(__func__);
+  for (int i = 0; i < 3; i++)
+    if (point == endpoints[i]->node)
+      return true;
+  return false;
+}
+;
+
+/** Checks whether three given \a *Points coincide with triangle's endpoints.
+ * \param *Points[3] pointer to BoundaryPointSet
+ * \return true - is the very triangle, false - is not
+ */
+bool BoundaryTriangleSet::IsPresentTupel(const BoundaryPointSet * const Points[3]) const
+{
+  Info FunctionInfo(__func__);
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Checking " << Points[0] << "," << Points[1] << "," << Points[2] << " against " << endpoints[0] << "," << endpoints[1] << "," << endpoints[2] << "." << endl);
+  return (((endpoints[0] == Points[0]) || (endpoints[0] == Points[1]) || (endpoints[0] == Points[2])) && ((endpoints[1] == Points[0]) || (endpoints[1] == Points[1]) || (endpoints[1] == Points[2])) && ((endpoints[2] == Points[0]) || (endpoints[2] == Points[1]) || (endpoints[2] == Points[2])
+
+  ));
+}
+;
+
+/** Checks whether three given \a *Points coincide with triangle's endpoints.
+ * \param *Points[3] pointer to BoundaryPointSet
+ * \return true - is the very triangle, false - is not
+ */
+bool BoundaryTriangleSet::IsPresentTupel(const BoundaryTriangleSet * const T) const
+{
+  Info FunctionInfo(__func__);
+  return (((endpoints[0] == T->endpoints[0]) || (endpoints[0] == T->endpoints[1]) || (endpoints[0] == T->endpoints[2])) && ((endpoints[1] == T->endpoints[0]) || (endpoints[1] == T->endpoints[1]) || (endpoints[1] == T->endpoints[2])) && ((endpoints[2] == T->endpoints[0]) || (endpoints[2] == T->endpoints[1]) || (endpoints[2] == T->endpoints[2])
+
+  ));
+}
+;
+
+/** Returns the endpoint which is not contained in the given \a *line.
+ * \param *line baseline defining two endpoints
+ * \return pointer third endpoint or NULL if line does not belong to triangle.
+ */
+class BoundaryPointSet *BoundaryTriangleSet::GetThirdEndpoint(const BoundaryLineSet * const line) const
+{
+  Info FunctionInfo(__func__);
+  // sanity check
+  if (!ContainsBoundaryLine(line))
+    return NULL;
+  for (int i = 0; i < 3; i++)
+    if (!line->ContainsBoundaryPoint(endpoints[i]))
+      return endpoints[i];
+  // actually, that' impossible :)
+  return NULL;
+}
+;
+
+/** Returns the baseline which does not contain the given boundary point \a *point.
+ * \param *point endpoint which is neither endpoint of the desired line
+ * \return pointer to desired third baseline
+ */
+class BoundaryLineSet *BoundaryTriangleSet::GetThirdLine(const BoundaryPointSet * const point) const
+{
+  Info FunctionInfo(__func__);
+  // sanity check
+  if (!ContainsBoundaryPoint(point))
+    return NULL;
+  for (int i = 0; i < 3; i++)
+    if (!lines[i]->ContainsBoundaryPoint(point))
+      return lines[i];
+  // actually, that' impossible :)
+  return NULL;
+}
+;
+
+/** Calculates the center point of the triangle.
+ * Is third of the sum of all endpoints.
+ * \param *center central point on return.
+ */
+void BoundaryTriangleSet::GetCenter(Vector & center) const
+{
+  Info FunctionInfo(__func__);
+  center.Zero();
+  for (int i = 0; i < 3; i++)
+    (center) += (endpoints[i]->node->getPosition());
+  center.Scale(1. / 3.);
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Center is at " << center << "." << endl);
+}
+
+/**
+ * gets the Plane defined by the three triangle Basepoints
+ */
+Plane BoundaryTriangleSet::getPlane() const{
+  ASSERT(endpoints[0] && endpoints[1] && endpoints[2], "Triangle not fully defined");
+
+  return Plane(endpoints[0]->node->getPosition(),
+               endpoints[1]->node->getPosition(),
+               endpoints[2]->node->getPosition());
+}
+
+Vector BoundaryTriangleSet::getEndpoint(int i) const{
+  ASSERT(i>=0 && i<3,"Index of Endpoint out of Range");
+
+  return endpoints[i]->node->getPosition();
+}
+
+string BoundaryTriangleSet::getEndpointName(int i) const{
+  ASSERT(i>=0 && i<3,"Index of Endpoint out of Range");
+
+  return endpoints[i]->node->getName();
+}
+
+/** output operator for BoundaryTriangleSet.
+ * \param &ost output stream
+ * \param &a boundary triangle
+ */
+ostream &operator <<(ostream &ost, const BoundaryTriangleSet &a)
+{
+  ost << "[" << a.Nr << "|" << a.getEndpointName(0) << "," << a.getEndpointName(1) << "," << a.getEndpointName(2) << "]";
+  //  ost << "[" << a.Nr << "|" << a.endpoints[0]->node->Name << " at " << *a.endpoints[0]->node->node << ","
+  //      << a.endpoints[1]->node->Name << " at " << *a.endpoints[1]->node->node << "," << a.endpoints[2]->node->Name << " at " << *a.endpoints[2]->node->node << "]";
+  return ost;
+}
+;
+
Index: src/Tesselation/BoundaryTriangleSet.hpp
===================================================================
--- src/Tesselation/BoundaryTriangleSet.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/BoundaryTriangleSet.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,61 @@
+/*
+ * BoundaryTriangleSet.hpp
+ *
+ *  Created on: Jul 29, 2010
+ *      Author: heber
+ */
+
+#ifndef BOUNDARYTRIANGLESET_HPP_
+#define BOUNDARYTRIANGLESET_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include "BoundaryMaps.hpp"
+#include "LinearAlgebra/Vector.hpp"
+
+class BoundaryLineSet;
+class BoundaryPointSet;
+class BoundaryTriangleSet;
+class Plane;
+class TesselPoint;
+
+class BoundaryTriangleSet {
+  public:
+    BoundaryTriangleSet();
+    BoundaryTriangleSet(class BoundaryLineSet * const line[3], const int number);
+    ~BoundaryTriangleSet();
+
+    void GetNormalVector(const Vector &NormalVector);
+    void GetCenter(Vector &center) const;
+    bool GetIntersectionInsideTriangle(const Vector & MolCenter, const Vector &x, Vector &Intersection) const;
+    double GetClosestPointInsideTriangle(const Vector &x, Vector &ClosestPoint) const;
+    bool ContainsBoundaryLine(const BoundaryLineSet * const line) const;
+    bool ContainsBoundaryPoint(const BoundaryPointSet * const point) const;
+    bool ContainsBoundaryPoint(const TesselPoint * const point) const;
+    class BoundaryPointSet *GetThirdEndpoint(const BoundaryLineSet * const line) const;
+    class BoundaryLineSet *GetThirdLine(const BoundaryPointSet * const point) const;
+    bool IsPresentTupel(const BoundaryPointSet * const Points[3]) const;
+    bool IsPresentTupel(const BoundaryTriangleSet * const T) const;
+
+    Plane getPlane() const;
+    Vector getEndpoint(int) const;
+    std::string getEndpointName(int) const;
+
+    class BoundaryPointSet *endpoints[3];
+    class BoundaryLineSet *lines[3];
+    Vector NormalVector;
+    Vector SphereCenter;
+    int Nr;
+
+  private:
+
+};
+
+std::ostream & operator << (std::ostream &ost, const BoundaryTriangleSet &a);
+
+
+#endif /* BOUNDARYTRIANGLESET_HPP_ */
Index: src/Tesselation/CandidateForTesselation.cpp
===================================================================
--- src/Tesselation/CandidateForTesselation.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/CandidateForTesselation.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,189 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * CandidateForTesselation.cpp
+ *
+ *  Created on: Jul 29, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "CandidateForTesselation.hpp"
+
+#include <iostream>
+#include <iomanip>
+
+#include "BoundaryLineSet.hpp"
+#include "BoundaryPointSet.hpp"
+#include "TesselPoint.hpp"
+
+#include "CodePatterns/Assert.hpp"
+#include "CodePatterns/Info.hpp"
+//#include "Line.hpp"
+#include "linkedcell.hpp"
+#include "CodePatterns/Log.hpp"
+//#include "Plane.hpp"
+#include "LinearAlgebra/Vector.hpp"
+#include "CodePatterns/Verbose.hpp"
+
+using namespace std;
+
+
+const double CandidateForTesselation::HULLEPSILON = 1e-9;
+
+
+/** Constructor of class CandidateForTesselation.
+ */
+CandidateForTesselation::CandidateForTesselation(BoundaryLineSet* line) :
+  BaseLine(line),
+  ThirdPoint(NULL),
+  T(NULL),
+  ShortestAngle(2. * M_PI),
+  OtherShortestAngle(2. * M_PI)
+{
+  Info FunctionInfo(__func__);
+}
+;
+
+/** Constructor of class CandidateForTesselation.
+ */
+CandidateForTesselation::CandidateForTesselation(TesselPoint *candidate, BoundaryLineSet* line, BoundaryPointSet* point, const Vector &OptCandidateCenter, const Vector &OtherOptCandidateCenter) :
+  BaseLine(line),
+  ThirdPoint(point),
+  T(NULL),
+  OptCenter(OptCandidateCenter),
+  OtherOptCenter(OtherOptCandidateCenter),
+  ShortestAngle(2. * M_PI),
+  OtherShortestAngle(2. * M_PI)
+{
+  Info FunctionInfo(__func__);
+};
+
+
+/** Destructor for class CandidateForTesselation.
+ */
+CandidateForTesselation::~CandidateForTesselation()
+{
+}
+;
+
+/** Checks validity of a given sphere of a candidate line.
+ * Sphere must touch all candidates and the baseline endpoints and there must be no other atoms inside.
+ * \param RADIUS radius of sphere
+ * \param *LC LinkedCell structure with other atoms
+ * \return true - sphere is valid, false - sphere contains other points
+ */
+bool CandidateForTesselation::CheckValidity(const double RADIUS, const LinkedCell *LC) const
+{
+  Info FunctionInfo(__func__);
+
+  const double radiusSquared = RADIUS * RADIUS;
+  list<const Vector *> VectorList;
+  VectorList.push_back(&OptCenter);
+  //VectorList.push_back(&OtherOptCenter);  // don't check the other (wrong) center
+
+  if (!pointlist.empty())
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Checking whether sphere contains candidate list and baseline " << *BaseLine->endpoints[0] << "<->" << *BaseLine->endpoints[1] << " only ..." << endl);
+  else
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Checking whether sphere with no candidates contains baseline " << *BaseLine->endpoints[0] << "<->" << *BaseLine->endpoints[1] << " only ..." << endl);
+  // check baseline for OptCenter and OtherOptCenter being on sphere's surface
+  for (list<const Vector *>::const_iterator VRunner = VectorList.begin(); VRunner != VectorList.end(); ++VRunner) {
+    for (int i = 0; i < 2; i++) {
+      const double distance = fabs((*VRunner)->DistanceSquared(BaseLine->endpoints[i]->node->getPosition()) - radiusSquared);
+      if (distance > HULLEPSILON) {
+        DoeLog(1) && (eLog() << Verbose(1) << "Endpoint " << *BaseLine->endpoints[i] << " is out of sphere at " << *(*VRunner) << " by " << distance << "." << endl);
+        return false;
+      }
+    }
+  }
+
+  // check Candidates for OptCenter and OtherOptCenter being on sphere's surface
+  for (TesselPointList::const_iterator Runner = pointlist.begin(); Runner != pointlist.end(); ++Runner) {
+    const TesselPoint *Walker = *Runner;
+    for (list<const Vector *>::const_iterator VRunner = VectorList.begin(); VRunner != VectorList.end(); ++VRunner) {
+      const double distance = fabs((*VRunner)->DistanceSquared(Walker->getPosition()) - radiusSquared);
+      if (distance > HULLEPSILON) {
+        DoeLog(1) && (eLog() << Verbose(1) << "Candidate " << *Walker << " is out of sphere at " << *(*VRunner) << " by " << distance << "." << endl);
+        return false;
+      } else {
+        DoLog(1) && (Log() << Verbose(1) << "Candidate " << *Walker << " is inside by " << distance << "." << endl);
+      }
+    }
+  }
+
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Checking whether sphere contains no others points ..." << endl);
+  bool flag = true;
+  for (list<const Vector *>::const_iterator VRunner = VectorList.begin(); VRunner != VectorList.end(); ++VRunner) {
+    // get all points inside the sphere
+    TesselPointList *ListofPoints = LC->GetPointsInsideSphere(RADIUS, (*VRunner));
+
+    DoLog(1) && (Log() << Verbose(1) << "The following atoms are inside sphere at " << (*VRunner) << ":" << endl);
+    for (TesselPointList::const_iterator Runner = ListofPoints->begin(); Runner != ListofPoints->end(); ++Runner)
+      DoLog(1) && (Log() << Verbose(1) << "  " << *(*Runner) << " with distance " << (*Runner)->distance(*(*VRunner)) << "." << endl);
+
+    // remove baseline's endpoints and candidates
+    for (int i = 0; i < 2; i++) {
+      DoLog(1) && (Log() << Verbose(1) << "INFO: removing baseline tesselpoint " << *BaseLine->endpoints[i]->node << "." << endl);
+      ListofPoints->remove(BaseLine->endpoints[i]->node);
+    }
+    for (TesselPointList::const_iterator Runner = pointlist.begin(); Runner != pointlist.end(); ++Runner) {
+      DoLog(1) && (Log() << Verbose(1) << "INFO: removing candidate tesselpoint " << *(*Runner) << "." << endl);
+      ListofPoints->remove(*Runner);
+    }
+    if (!ListofPoints->empty()) {
+      DoeLog(1) && (eLog() << Verbose(1) << "CheckValidity: There are still " << ListofPoints->size() << " points inside the sphere." << endl);
+      flag = false;
+      DoeLog(1) && (eLog() << Verbose(1) << "External atoms inside of sphere at " << *(*VRunner) << ":" << endl);
+      for (TesselPointList::const_iterator Runner = ListofPoints->begin(); Runner != ListofPoints->end(); ++Runner)
+        DoeLog(1) && (eLog() << Verbose(1) << "  " << *(*Runner) << " at distance " << setprecision(13) << (*Runner)->distance(*(*VRunner)) << setprecision(6) << "." << endl);
+
+      // check with animate_sphere.tcl VMD script
+      if (ThirdPoint != NULL) {
+        DoeLog(1) && (eLog() << Verbose(1) << "Check by: animate_sphere 0 " << BaseLine->endpoints[0]->Nr + 1 << " " << BaseLine->endpoints[1]->Nr + 1 << " " << ThirdPoint->Nr + 1 << " " << RADIUS << " " << OldCenter[0] << " " << OldCenter[1] << " " << OldCenter[2] << " " << (*VRunner)->at(0) << " " << (*VRunner)->at(1) << " " << (*VRunner)->at(2) << endl);
+      } else {
+        DoeLog(1) && (eLog() << Verbose(1) << "Check by: ... missing third point ..." << endl);
+        DoeLog(1) && (eLog() << Verbose(1) << "Check by: animate_sphere 0 " << BaseLine->endpoints[0]->Nr + 1 << " " << BaseLine->endpoints[1]->Nr + 1 << " ??? " << RADIUS << " " << OldCenter[0] << " " << OldCenter[1] << " " << OldCenter[2] << " " << (*VRunner)->at(0) << " " << (*VRunner)->at(1) << " " << (*VRunner)->at(2) << endl);
+      }
+    }
+    delete (ListofPoints);
+
+  }
+  return flag;
+}
+;
+
+/** output operator for CandidateForTesselation.
+ * \param &ost output stream
+ * \param &a boundary line
+ */
+ostream & operator <<(ostream &ost, const CandidateForTesselation &a)
+{
+  ost << "[" << a.BaseLine->Nr << "|" << a.BaseLine->endpoints[0]->node->getName() << "," << a.BaseLine->endpoints[1]->node->getName() << "] with ";
+  if (a.pointlist.empty())
+    ost << "no candidate.";
+  else {
+    ost << "candidate";
+    if (a.pointlist.size() != 1)
+      ost << "s ";
+    else
+      ost << " ";
+    for (TesselPointList::const_iterator Runner = a.pointlist.begin(); Runner != a.pointlist.end(); Runner++)
+      ost << *(*Runner) << " ";
+    ost << " at angle " << (a.ShortestAngle) << ".";
+  }
+
+  return ost;
+}
+;
+
Index: src/Tesselation/CandidateForTesselation.hpp
===================================================================
--- src/Tesselation/CandidateForTesselation.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/CandidateForTesselation.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,54 @@
+/*
+ * CandidateForTesselation.hpp
+ *
+ *  Created on: Jul 29, 2010
+ *      Author: heber
+ */
+
+#ifndef CANDIDATEFORTESSELATION_HPP_
+#define CANDIDATEFORTESSELATION_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include "BoundaryMaps.hpp"
+#include "LinearAlgebra/Vector.hpp"
+
+#include <list>
+#include <set>
+
+class BoundaryLineSet;
+class BoundaryPointSet;
+class BoundaryTriangleSet;
+class LinkedCell;
+class TesselPoint;
+
+class CandidateForTesselation {
+  public :
+  CandidateForTesselation(BoundaryLineSet* currentBaseLine);
+  CandidateForTesselation(TesselPoint* candidate, BoundaryLineSet* currentBaseLine, BoundaryPointSet *point, const Vector &OptCandidateCenter, const Vector &OtherOptCandidateCenter);
+  ~CandidateForTesselation();
+
+  bool CheckValidity(const double RADIUS, const class LinkedCell *LC) const;
+
+  TesselPointList pointlist;
+  const BoundaryLineSet * BaseLine;
+  const BoundaryPointSet * ThirdPoint;
+  const BoundaryTriangleSet *T;
+  Vector OldCenter;
+  Vector OptCenter;
+  Vector OtherOptCenter;
+  double ShortestAngle;
+  double OtherShortestAngle;
+
+  private:
+  static const double HULLEPSILON; //!< TODO: Get rid of HULLEPSILON, points to numerical instabilities
+};
+
+std::ostream & operator <<(std::ostream &ost, const  CandidateForTesselation &a);
+
+
+#endif /* CANDIDATEFORTESSELATION_HPP_ */
Index: src/Tesselation/TesselPoint.cpp
===================================================================
--- src/Tesselation/TesselPoint.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/TesselPoint.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,63 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * TesselPoint.cpp
+ *
+ *  Created on: Jul 30, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "CodePatterns/Log.hpp"
+
+#include "TesselPoint.hpp"
+
+#include <iostream>
+
+
+/** Constructor of class TesselPoint.
+ */
+TesselPoint::TesselPoint()
+{};
+
+/** Destructor for class TesselPoint.
+ */
+TesselPoint::~TesselPoint()
+{};
+
+void TesselPoint::UpdateSteps()
+{
+  ASSERT(0, "TesselPoint::UpdateSteps() should never be called, TesselPoints don't have trajectories.");
+  AtomInfo::AppendTrajectoryStep();
+};
+
+TesselPoint * TesselPoint::getTesselPoint()
+{
+  return this;
+}
+
+std::ostream & TesselPoint::operator << (std::ostream &ost) const
+{
+  ParticleInfo::operator<<(ost);
+  ost << "," << getPosition();
+  return ost;
+}
+
+std::ostream & operator << (std::ostream &ost, const TesselPoint &a)
+{
+  a.ParticleInfo::operator<<(ost);
+  ost << "," << a.getPosition();
+  return ost;
+}
+
Index: src/Tesselation/TesselPoint.hpp
===================================================================
--- src/Tesselation/TesselPoint.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/TesselPoint.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,55 @@
+/*
+ * TesselPoint.hpp
+ *
+ *  Created on: Jul 30, 2010
+ *      Author: heber
+ */
+
+#ifndef TESSELPOINT_HPP_
+#define TESSELPOINT_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include "atom_atominfo.hpp"
+#include "atom_particleinfo.hpp"
+
+class TesselPoint;
+
+class TesselPoint : public virtual ParticleInfo, public virtual AtomInfo
+{
+public:
+  TesselPoint();
+  ~TesselPoint();
+
+  /** Pushes back another step in all trajectory vectors.
+   *
+   * This allows to extend all trajectories contained in different classes
+   * consistently. This is implemented by the topmost class which calls the
+   * real functions, \sa AppendTrajectoryStep(), by all necessary subclasses.
+   *
+   * Note that this function is actually not sensible with TesselPoints
+   * as they should not have trajectories but is implemented as they can be
+   * used stand-alone.
+   *
+   */
+  virtual void UpdateSteps();
+
+  /** Getter for this.
+   *
+   *  \note this is only present due to BoundaryPointSet, where TesselPoint is
+   *   only embedded and PointCloud where we have to access this TesselPoint.
+   *
+   * @return reference to embedded TesselPoint \a node
+   */
+  TesselPoint *getTesselPoint();
+
+  std::ostream & operator << (std::ostream &ost) const;
+};
+
+std::ostream & operator << (std::ostream &ost, const TesselPoint &t);
+
+#endif /* TESSELPOINT_HPP_ */
Index: src/Tesselation/boundary.cpp
===================================================================
--- src/Tesselation/boundary.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/boundary.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,1383 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/** \file boundary.cpp
+ *
+ * Implementations and super-function for envelopes
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "atom.hpp"
+#include "Bond/bond.hpp"
+#include "boundary.hpp"
+#include "BoundaryLineSet.hpp"
+#include "BoundaryPointSet.hpp"
+#include "BoundaryTriangleSet.hpp"
+#include "Box.hpp"
+#include "CandidateForTesselation.hpp"
+#include "CodePatterns/Info.hpp"
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+#include "config.hpp"
+#include "Element/element.hpp"
+#include "LinearAlgebra/Plane.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
+#include "linkedcell.hpp"
+#include "molecule.hpp"
+#include "PointCloudAdaptor.hpp"
+#include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
+#include "RandomNumbers/RandomNumberGenerator.hpp"
+#include "tesselation.hpp"
+#include "tesselationhelpers.hpp"
+#include "World.hpp"
+
+#include <iostream>
+#include <iomanip>
+
+#include<gsl/gsl_poly.h>
+#include<time.h>
+
+// ========================================== F U N C T I O N S =================================
+
+
+/** Determines greatest diameters of a cluster defined by its convex envelope.
+ * Looks at lines parallel to one axis and where they intersect on the projected planes
+ * \param *out output stream for debugging
+ * \param *BoundaryPoints NDIM set of boundary points defining the convex envelope on each projected plane
+ * \param *mol molecule structure representing the cluster
+ * \param *&TesselStruct Tesselation structure with triangles
+ * \param IsAngstroem whether we have angstroem or atomic units
+ * \return NDIM array of the diameters
+ */
+double *GetDiametersOfCluster(const Boundaries *BoundaryPtr, const molecule *mol, Tesselation *&TesselStruct, const bool IsAngstroem)
+{
+	Info FunctionInfo(__func__);
+  // get points on boundary of NULL was given as parameter
+  bool BoundaryFreeFlag = false;
+  double OldComponent = 0.;
+  double tmp = 0.;
+  double w1 = 0.;
+  double w2 = 0.;
+  Vector DistanceVector;
+  Vector OtherVector;
+  int component = 0;
+  int Othercomponent = 0;
+  Boundaries::const_iterator Neighbour;
+  Boundaries::const_iterator OtherNeighbour;
+  double *GreatestDiameter = new double[NDIM];
+
+  const Boundaries *BoundaryPoints;
+  if (BoundaryPtr == NULL) {
+    BoundaryFreeFlag = true;
+    BoundaryPoints = GetBoundaryPoints(mol, TesselStruct);
+  } else {
+    BoundaryPoints = BoundaryPtr;
+    DoLog(0) && (Log() << Verbose(0) << "Using given boundary points set." << endl);
+  }
+  // determine biggest "diameter" of cluster for each axis
+  for (int i = 0; i < NDIM; i++)
+    GreatestDiameter[i] = 0.;
+  for (int axis = 0; axis < NDIM; axis++)
+    { // regard each projected plane
+      //Log() << Verbose(1) << "Current axis is " << axis << "." << endl;
+      for (int j = 0; j < 2; j++)
+        { // and for both axis on the current plane
+          component = (axis + j + 1) % NDIM;
+          Othercomponent = (axis + 1 + ((j + 1) & 1)) % NDIM;
+          //Log() << Verbose(1) << "Current component is " << component << ", Othercomponent is " << Othercomponent << "." << endl;
+          for (Boundaries::const_iterator runner = BoundaryPoints[axis].begin(); runner != BoundaryPoints[axis].end(); runner++) {
+              //Log() << Verbose(1) << "Current runner is " << *(runner->second.second) << "." << endl;
+              // seek for the neighbours pair where the Othercomponent sign flips
+              Neighbour = runner;
+              Neighbour++;
+              if (Neighbour == BoundaryPoints[axis].end()) // make it wrap around
+                Neighbour = BoundaryPoints[axis].begin();
+              DistanceVector = (runner->second.second->getPosition()) - (Neighbour->second.second->getPosition());
+              do { // seek for neighbour pair where it flips
+                  OldComponent = DistanceVector[Othercomponent];
+                  Neighbour++;
+                  if (Neighbour == BoundaryPoints[axis].end()) // make it wrap around
+                    Neighbour = BoundaryPoints[axis].begin();
+                  DistanceVector = (runner->second.second->getPosition()) - (Neighbour->second.second->getPosition());
+                  //Log() << Verbose(2) << "OldComponent is " << OldComponent << ", new one is " << DistanceVector.x[Othercomponent] << "." << endl;
+                } while ((runner != Neighbour) && (fabs(OldComponent / fabs(
+                  OldComponent) - DistanceVector[Othercomponent] / fabs(
+                  DistanceVector[Othercomponent])) < MYEPSILON)); // as long as sign does not flip
+              if (runner != Neighbour) {
+                  OtherNeighbour = Neighbour;
+                  if (OtherNeighbour == BoundaryPoints[axis].begin()) // make it wrap around
+                    OtherNeighbour = BoundaryPoints[axis].end();
+                  OtherNeighbour--;
+                  //Log() << Verbose(1) << "The pair, where the sign of OtherComponent flips, is: " << *(Neighbour->second.second) << " and " << *(OtherNeighbour->second.second) << "." << endl;
+                  // now we have found the pair: Neighbour and OtherNeighbour
+                  OtherVector = (runner->second.second->getPosition()) - (OtherNeighbour->second.second->getPosition());
+                  //Log() << Verbose(1) << "Distances to Neighbour and OtherNeighbour are " << DistanceVector.x[component] << " and " << OtherVector.x[component] << "." << endl;
+                  //Log() << Verbose(1) << "OtherComponents to Neighbour and OtherNeighbour are " << DistanceVector.x[Othercomponent] << " and " << OtherVector.x[Othercomponent] << "." << endl;
+                  // do linear interpolation between points (is exact) to extract exact intersection between Neighbour and OtherNeighbour
+                  w1 = fabs(OtherVector[Othercomponent]);
+                  w2 = fabs(DistanceVector[Othercomponent]);
+                  tmp = fabs((w1 * DistanceVector[component] + w2
+                      * OtherVector[component]) / (w1 + w2));
+                  // mark if it has greater diameter
+                  //Log() << Verbose(1) << "Comparing current greatest " << GreatestDiameter[component] << " to new " << tmp << "." << endl;
+                  GreatestDiameter[component] = (GreatestDiameter[component]
+                      > tmp) ? GreatestDiameter[component] : tmp;
+                } //else
+              //Log() << Verbose(1) << "Saw no sign flip, probably top or bottom node." << endl;
+            }
+        }
+    }
+  Log() << Verbose(0) << "RESULT: The biggest diameters are "
+      << GreatestDiameter[0] << " and " << GreatestDiameter[1] << " and "
+      << GreatestDiameter[2] << " " << (IsAngstroem ? "angstrom"
+      : "atomiclength") << "." << endl;
+
+  // free reference lists
+  if (BoundaryFreeFlag)
+    delete[] (BoundaryPoints);
+
+  return GreatestDiameter;
+}
+;
+
+
+/** Determines the boundary points of a cluster.
+ * Does a projection per axis onto the orthogonal plane, transforms into spherical coordinates, sorts them by the angle
+ * and looks at triples: if the middle has less a distance than the allowed maximum height of the triangle formed by the plane's
+ * center and first and last point in the triple, it is thrown out.
+ * \param *out output stream for debugging
+ * \param *mol molecule structure representing the cluster
+ * \param *&TesselStruct pointer to Tesselation structure
+ */
+Boundaries *GetBoundaryPoints(const molecule *mol, Tesselation *&TesselStruct)
+{
+	Info FunctionInfo(__func__);
+  PointMap PointsOnBoundary;
+  LineMap LinesOnBoundary;
+  TriangleMap TrianglesOnBoundary;
+  Vector *MolCenter = mol->DetermineCenterOfAll();
+  Vector helper;
+  BoundariesTestPair BoundaryTestPair;
+  Vector AxisVector;
+  Vector AngleReferenceVector;
+  Vector AngleReferenceNormalVector;
+  Vector ProjectedVector;
+  Boundaries *BoundaryPoints = new Boundaries[NDIM]; // first is alpha, second is (r, Nr)
+  double angle = 0.;
+
+  // 3a. Go through every axis
+  for (int axis = 0; axis < NDIM; axis++) {
+    AxisVector.Zero();
+    AngleReferenceVector.Zero();
+    AngleReferenceNormalVector.Zero();
+    AxisVector[axis] = 1.;
+    AngleReferenceVector[(axis + 1) % NDIM] = 1.;
+    AngleReferenceNormalVector[(axis + 2) % NDIM] = 1.;
+
+    DoLog(1) && (Log() << Verbose(1) << "Axisvector is " << AxisVector << " and AngleReferenceVector is " << AngleReferenceVector << ", and AngleReferenceNormalVector is " << AngleReferenceNormalVector << "." << endl);
+
+    // 3b. construct set of all points, transformed into cylindrical system and with left and right neighbours
+    for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
+      ProjectedVector = (*iter)->getPosition() - (*MolCenter);
+      ProjectedVector.ProjectOntoPlane(AxisVector);
+
+      // correct for negative side
+      const double radius = ProjectedVector.NormSquared();
+      if (fabs(radius) > MYEPSILON)
+        angle = ProjectedVector.Angle(AngleReferenceVector);
+      else
+        angle = 0.; // otherwise it's a vector in Axis Direction and unimportant for boundary issues
+
+      //Log() << Verbose(1) << "Checking sign in quadrant : " << ProjectedVector.Projection(&AngleReferenceNormalVector) << "." << endl;
+      if (ProjectedVector.ScalarProduct(AngleReferenceNormalVector) > 0) {
+        angle = 2. * M_PI - angle;
+      }
+    DoLog(1) && (Log() << Verbose(1) << "Inserting " << **iter << ": (r, alpha) = (" << radius << "," << angle << "): " << ProjectedVector << endl);
+      BoundaryTestPair = BoundaryPoints[axis].insert(BoundariesPair(angle, TesselPointDistancePair (radius, (*iter))));
+      if (!BoundaryTestPair.second) { // same point exists, check first r, then distance of original vectors to center of gravity
+        DoLog(2) && (Log() << Verbose(2) << "Encountered two vectors whose projection onto axis " << axis << " is equal: " << endl);
+        DoLog(2) && (Log() << Verbose(2) << "Present vector: " << *BoundaryTestPair.first->second.second << endl);
+        DoLog(2) && (Log() << Verbose(2) << "New vector: " << **iter << endl);
+        const double ProjectedVectorNorm = ProjectedVector.NormSquared();
+        if ((ProjectedVectorNorm - BoundaryTestPair.first->second.first) > MYEPSILON) {
+          BoundaryTestPair.first->second.first = ProjectedVectorNorm;
+          BoundaryTestPair.first->second.second = (*iter);
+          DoLog(2) && (Log() << Verbose(2) << "Keeping new vector due to larger projected distance " << ProjectedVectorNorm << "." << endl);
+        } else if (fabs(ProjectedVectorNorm - BoundaryTestPair.first->second.first) < MYEPSILON) {
+          helper = (*iter)->getPosition() - (*MolCenter);
+          const double oldhelperNorm = helper.NormSquared();
+          helper = BoundaryTestPair.first->second.second->getPosition() - (*MolCenter);
+          if (helper.NormSquared() < oldhelperNorm) {
+            BoundaryTestPair.first->second.second = (*iter);
+            DoLog(2) && (Log() << Verbose(2) << "Keeping new vector due to larger distance to molecule center " << helper.NormSquared() << "." << endl);
+          } else {
+            DoLog(2) && (Log() << Verbose(2) << "Keeping present vector due to larger distance to molecule center " << oldhelperNorm << "." << endl);
+          }
+        } else {
+          DoLog(2) && (Log() << Verbose(2) << "Keeping present vector due to larger projected distance " << ProjectedVectorNorm << "." << endl);
+        }
+      }
+    }
+    // printing all inserted for debugging
+    //    {
+    //      Log() << Verbose(1) << "Printing list of candidates for axis " << axis << " which we have inserted so far." << endl;
+    //      int i=0;
+    //      for(Boundaries::iterator runner = BoundaryPoints[axis].begin(); runner != BoundaryPoints[axis].end(); runner++) {
+    //        if (runner != BoundaryPoints[axis].begin())
+    //          Log() << Verbose(0) << ", " << i << ": " << *runner->second.second;
+    //        else
+    //          Log() << Verbose(0) << i << ": " << *runner->second.second;
+    //        i++;
+    //      }
+    //      Log() << Verbose(0) << endl;
+    //    }
+    // 3c. throw out points whose distance is less than the mean of left and right neighbours
+    bool flag = false;
+    DoLog(1) && (Log() << Verbose(1) << "Looking for candidates to kick out by convex condition ... " << endl);
+    do { // do as long as we still throw one out per round
+      flag = false;
+      Boundaries::iterator left = BoundaryPoints[axis].begin();
+      Boundaries::iterator right = BoundaryPoints[axis].begin();
+      Boundaries::iterator runner = BoundaryPoints[axis].begin();
+      bool LoopOnceDone = false;
+      while (!LoopOnceDone) {
+	runner = right;
+	right++;
+        // set neighbours correctly
+        if (runner == BoundaryPoints[axis].begin()) {
+          left = BoundaryPoints[axis].end();
+        } else {
+          left = runner;
+        }
+        left--;
+        if (right == BoundaryPoints[axis].end()) {
+          right = BoundaryPoints[axis].begin();
+          LoopOnceDone = true;
+        }
+        // check distance
+
+        // construct the vector of each side of the triangle on the projected plane (defined by normal vector AxisVector)
+        {
+          Vector SideA, SideB, SideC, SideH;
+          SideA = left->second.second->getPosition() - (*MolCenter);
+          SideA.ProjectOntoPlane(AxisVector);
+          //          Log() << Verbose(1) << "SideA: " << SideA << endl;
+
+          SideB = right->second.second->getPosition() -(*MolCenter);
+          SideB.ProjectOntoPlane(AxisVector);
+          //          Log() << Verbose(1) << "SideB: " << SideB << endl;
+
+          SideC = left->second.second->getPosition() - right->second.second->getPosition();
+          SideC.ProjectOntoPlane(AxisVector);
+          //          Log() << Verbose(1) << "SideC: " << SideC << endl;
+
+          SideH = runner->second.second->getPosition() -(*MolCenter);
+          SideH.ProjectOntoPlane(AxisVector);
+          //          Log() << Verbose(1) << "SideH: " << SideH << endl;
+
+          // calculate each length
+          const double a = SideA.Norm();
+          //const double b = SideB.Norm();
+          //const double c = SideC.Norm();
+          const double h = SideH.Norm();
+          // calculate the angles
+          const double alpha = SideA.Angle(SideH);
+          const double beta = SideA.Angle(SideC);
+          const double gamma = SideB.Angle(SideH);
+          const double delta = SideC.Angle(SideH);
+          const double MinDistance = a * sin(beta) / (sin(delta)) * (((alpha < M_PI / 2.) || (gamma < M_PI / 2.)) ? 1. : -1.);
+          //Log() << Verbose(1) << " I calculated: a = " << a << ", h = " << h << ", beta(" << left->second.second->Name << "," << left->second.second->Name << "-" << right->second.second->Name << ") = " << beta << ", delta(" << left->second.second->Name << "," << runner->second.second->Name << ") = " << delta << ", Min = " << MinDistance << "." << endl;
+          DoLog(1) && (Log() << Verbose(1) << "Checking CoG distance of runner " << *runner->second.second << " " << h << " against triangle's side length spanned by (" << *left->second.second << "," << *right->second.second << ") of " << MinDistance << "." << endl);
+          if ((fabs(h / fabs(h) - MinDistance / fabs(MinDistance)) < MYEPSILON) && ((h - MinDistance)) < -MYEPSILON) {
+            // throw out point
+            DoLog(1) && (Log() << Verbose(1) << "Throwing out " << *runner->second.second << "." << endl);
+            BoundaryPoints[axis].erase(runner);
+            runner = right;
+            flag = true;
+          }
+        }
+      }
+    } while (flag);
+  }
+  delete(MolCenter);
+  return BoundaryPoints;
+};
+
+/** Tesselates the convex boundary by finding all boundary points.
+ * \param *out output stream for debugging
+ * \param *mol molecule structure with Atom's and Bond's.
+ * \param *BoundaryPts set of boundary points to use or NULL
+ * \param *TesselStruct Tesselation filled with points, lines and triangles on boundary on return
+ * \param *LCList atoms in LinkedCell list
+ * \param *filename filename prefix for output of vertex data
+ * \return *TesselStruct is filled with convex boundary and tesselation is stored under \a *filename.
+ */
+void FindConvexBorder(const molecule* mol, Boundaries *BoundaryPts, Tesselation *&TesselStruct, const LinkedCell *LCList, const char *filename)
+{
+	Info FunctionInfo(__func__);
+  bool BoundaryFreeFlag = false;
+  Boundaries *BoundaryPoints = NULL;
+
+  if (TesselStruct != NULL) // free if allocated
+    delete(TesselStruct);
+  TesselStruct = new class Tesselation;
+
+  // 1. Find all points on the boundary
+  if (BoundaryPts == NULL) {
+    BoundaryFreeFlag = true;
+    BoundaryPoints = GetBoundaryPoints(mol, TesselStruct);
+  } else {
+    BoundaryPoints = BoundaryPts;
+    DoLog(0) && (Log() << Verbose(0) << "Using given boundary points set." << endl);
+  }
+
+// printing all inserted for debugging
+  for (int axis=0; axis < NDIM; axis++) {
+    DoLog(1) && (Log() << Verbose(1) << "Printing list of candidates for axis " << axis << " which we have inserted so far." << endl);
+    int i=0;
+    for(Boundaries::iterator runner = BoundaryPoints[axis].begin(); runner != BoundaryPoints[axis].end(); runner++) {
+      if (runner != BoundaryPoints[axis].begin())
+        DoLog(0) && (Log() << Verbose(0) << ", " << i << ": " << *runner->second.second);
+      else
+        DoLog(0) && (Log() << Verbose(0) << i << ": " << *runner->second.second);
+      i++;
+    }
+    DoLog(0) && (Log() << Verbose(0) << endl);
+  }
+
+  // 2. fill the boundary point list
+  for (int axis = 0; axis < NDIM; axis++)
+    for (Boundaries::iterator runner = BoundaryPoints[axis].begin(); runner != BoundaryPoints[axis].end(); runner++)
+        if (!TesselStruct->AddBoundaryPoint(runner->second.second, 0))
+          DoLog(2) && (Log()<< Verbose(2) << "Point " << *(runner->second.second) << " is already present." << endl);
+
+  DoLog(0) && (Log() << Verbose(0) << "I found " << TesselStruct->PointsOnBoundaryCount << " points on the convex boundary." << endl);
+  // now we have the whole set of edge points in the BoundaryList
+
+  // listing for debugging
+  //  Log() << Verbose(1) << "Listing PointsOnBoundary:";
+  //  for(PointMap::iterator runner = PointsOnBoundary.begin(); runner != PointsOnBoundary.end(); runner++) {
+  //    Log() << Verbose(0) << " " << *runner->second;
+  //  }
+  //  Log() << Verbose(0) << endl;
+
+  // 3a. guess starting triangle
+  TesselStruct->GuessStartingTriangle();
+
+  // 3b. go through all lines, that are not yet part of two triangles (only of one so far)
+  PointCloudAdaptor< molecule > cloud(const_cast<molecule *>(mol), mol->name);
+  TesselStruct->TesselateOnBoundary(cloud);
+
+  // 3c. check whether all atoms lay inside the boundary, if not, add to boundary points, segment triangle into three with the new point
+  if (!TesselStruct->InsertStraddlingPoints(cloud, LCList))
+    DoeLog(1) && (eLog()<< Verbose(1) << "Insertion of straddling points failed!" << endl);
+
+  DoLog(0) && (Log() << Verbose(0) << "I created " << TesselStruct->TrianglesOnBoundary.size() << " intermediate triangles with " << TesselStruct->LinesOnBoundary.size() << " lines and " << TesselStruct->PointsOnBoundary.size() << " points." << endl);
+
+  // 4. Store triangles in tecplot file
+  StoreTrianglesinFile(mol, TesselStruct, filename, "_intermed");
+
+  // 3d. check all baselines whether the peaks of the two adjacent triangles with respect to center of baseline are convex, if not, make the baseline between the two peaks and baseline endpoints become the new peaks
+  bool AllConvex = true;
+  class BoundaryLineSet *line = NULL;
+  do {
+    AllConvex = true;
+    for (LineMap::iterator LineRunner = TesselStruct->LinesOnBoundary.begin(); LineRunner != TesselStruct->LinesOnBoundary.end(); LineRunner++) {
+      line = LineRunner->second;
+      DoLog(1) && (Log() << Verbose(1) << "INFO: Current line is " << *line << "." << endl);
+      if (!line->CheckConvexityCriterion()) {
+        DoLog(1) && (Log() << Verbose(1) << "... line " << *line << " is concave, flipping it." << endl);
+
+        // flip the line
+        if (TesselStruct->PickFarthestofTwoBaselines(line) == 0.)
+          DoeLog(1) && (eLog()<< Verbose(1) << "Correction of concave baselines failed!" << endl);
+        else {
+          TesselStruct->FlipBaseline(line);
+          DoLog(1) && (Log() << Verbose(1) << "INFO: Correction of concave baselines worked." << endl);
+          LineRunner = TesselStruct->LinesOnBoundary.begin(); // LineRunner may have been erase if line was deleted from LinesOnBoundary
+        }
+      }
+    }
+  } while (!AllConvex);
+
+  // 3e. we need another correction here, for TesselPoints that are below the surface (i.e. have an odd number of concave triangles surrounding it)
+//  if (!TesselStruct->CorrectConcaveTesselPoints(out))
+//    Log() << Verbose(1) << "Correction of concave tesselpoints failed!" << endl;
+
+  DoLog(0) && (Log() << Verbose(0) << "I created " << TesselStruct->TrianglesOnBoundary.size() << " triangles with " << TesselStruct->LinesOnBoundary.size() << " lines and " << TesselStruct->PointsOnBoundary.size() << " points." << endl);
+
+  // 4. Store triangles in tecplot file
+  StoreTrianglesinFile(mol, TesselStruct, filename, "");
+
+  // free reference lists
+  if (BoundaryFreeFlag)
+    delete[] (BoundaryPoints);
+};
+
+/** For testing removes one boundary point after another to check for leaks.
+ * \param *out output stream for debugging
+ * \param *TesselStruct Tesselation containing envelope with boundary points
+ * \param *mol molecule
+ * \param *filename name of file
+ * \return true - all removed, false - something went wrong
+ */
+bool RemoveAllBoundaryPoints(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename)
+{
+	Info FunctionInfo(__func__);
+  int i=0;
+  char number[MAXSTRINGSIZE];
+
+  if ((TesselStruct == NULL) || (TesselStruct->PointsOnBoundary.empty())) {
+    DoeLog(1) && (eLog()<< Verbose(1) << "TesselStruct is empty." << endl);
+    return false;
+  }
+
+  PointMap::iterator PointRunner;
+  while (!TesselStruct->PointsOnBoundary.empty()) {
+    DoLog(1) && (Log() << Verbose(1) << "Remaining points are: ");
+    for (PointMap::iterator PointSprinter = TesselStruct->PointsOnBoundary.begin(); PointSprinter != TesselStruct->PointsOnBoundary.end(); PointSprinter++)
+      DoLog(0) && (Log() << Verbose(0) << *(PointSprinter->second) << "\t");
+    DoLog(0) && (Log() << Verbose(0) << endl);
+
+    PointRunner = TesselStruct->PointsOnBoundary.begin();
+    // remove point
+    TesselStruct->RemovePointFromTesselatedSurface(PointRunner->second);
+
+    // store envelope
+    sprintf(number, "-%04d", i++);
+    StoreTrianglesinFile(mol, (const Tesselation *&)TesselStruct, filename, number);
+  }
+
+  return true;
+};
+
+/** Creates a convex envelope from a given non-convex one.
+ * -# First step, remove concave spots, i.e. singular "dents"
+ *   -# We go through all PointsOnBoundary.
+ *   -# We CheckConvexityCriterion() for all its lines.
+ *   -# If all its lines are concave, it cannot be on the convex envelope.
+ *   -# Hence, we remove it and re-create all its triangles from its getCircleOfConnectedPoints()
+ *   -# We calculate the additional volume.
+ *   -# We go over all lines until none yields a concavity anymore.
+ * -# Second step, remove concave lines, i.e. line-shape "dents"
+ *   -# We go through all LinesOnBoundary
+ *   -# We CheckConvexityCriterion()
+ *   -# If it returns concave, we flip the line in this quadrupel of points (abusing the degeneracy of the tesselation)
+ *   -# We CheckConvexityCriterion(),
+ *   -# if it's concave, we continue
+ *   -# if not, we mark an error and stop
+ * Note: This routine - for free - calculates the difference in volume between convex and
+ * non-convex envelope, as the former is easy to calculate - VolumeOfConvexEnvelope() - it
+ * can be used to compute volumes of arbitrary shapes.
+ * \param *out output stream for debugging
+ * \param *TesselStruct non-convex envelope, is changed in return!
+ * \param *mol molecule
+ * \param *filename name of file
+ * \return volume difference between the non- and the created convex envelope
+ */
+double ConvexizeNonconvexEnvelope(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename)
+{
+	Info FunctionInfo(__func__);
+  double volume = 0;
+  class BoundaryPointSet *point = NULL;
+  class BoundaryLineSet *line = NULL;
+  bool Concavity = false;
+  char dummy[MAXSTRINGSIZE];
+  PointMap::iterator PointRunner;
+  PointMap::iterator PointAdvance;
+  LineMap::iterator LineRunner;
+  LineMap::iterator LineAdvance;
+  TriangleMap::iterator TriangleRunner;
+  TriangleMap::iterator TriangleAdvance;
+  int run = 0;
+
+  // check whether there is something to work on
+  if (TesselStruct == NULL) {
+    DoeLog(1) && (eLog()<< Verbose(1) << "TesselStruct is empty!" << endl);
+    return volume;
+  }
+
+  // First step: RemovePointFromTesselatedSurface
+  do {
+    Concavity = false;
+    sprintf(dummy, "-first-%d", run);
+    //CalculateConcavityPerBoundaryPoint(TesselStruct);
+    StoreTrianglesinFile(mol, (const Tesselation *&)TesselStruct, filename, dummy);
+
+    PointRunner = TesselStruct->PointsOnBoundary.begin();
+    PointAdvance = PointRunner; // we need an advanced point, as the PointRunner might get removed
+    while (PointRunner != TesselStruct->PointsOnBoundary.end()) {
+      PointAdvance++;
+      point = PointRunner->second;
+      DoLog(1) && (Log() << Verbose(1) << "INFO: Current point is " << *point << "." << endl);
+      for (LineMap::iterator LineRunner = point->lines.begin(); LineRunner != point->lines.end(); LineRunner++) {
+        line = LineRunner->second;
+        DoLog(1) && (Log() << Verbose(1) << "INFO: Current line of point " << *point << " is " << *line << "." << endl);
+        if (!line->CheckConvexityCriterion()) {
+          // remove the point if needed
+          DoLog(1) && (Log() << Verbose(1) << "... point " << *point << " cannot be on convex envelope." << endl);
+          volume += TesselStruct->RemovePointFromTesselatedSurface(point);
+          sprintf(dummy, "-first-%d", ++run);
+          StoreTrianglesinFile(mol, (const Tesselation *&)TesselStruct, filename, dummy);
+          Concavity = true;
+          break;
+        }
+      }
+      PointRunner = PointAdvance;
+    }
+
+    sprintf(dummy, "-second-%d", run);
+    //CalculateConcavityPerBoundaryPoint(TesselStruct);
+    StoreTrianglesinFile(mol, (const Tesselation *&)TesselStruct, filename, dummy);
+
+    // second step: PickFarthestofTwoBaselines
+    LineRunner = TesselStruct->LinesOnBoundary.begin();
+    LineAdvance = LineRunner;  // we need an advanced line, as the LineRunner might get removed
+    while (LineRunner != TesselStruct->LinesOnBoundary.end()) {
+      LineAdvance++;
+      line = LineRunner->second;
+      DoLog(1) && (Log() << Verbose(1) << "INFO: Picking farthest baseline for line is " << *line << "." << endl);
+      // take highest of both lines
+      if (TesselStruct->IsConvexRectangle(line) == NULL) {
+        const double tmp = TesselStruct->PickFarthestofTwoBaselines(line);
+        volume += tmp;
+        if (tmp != 0.) {
+          TesselStruct->FlipBaseline(line);
+          Concavity = true;
+        }
+      }
+      LineRunner = LineAdvance;
+    }
+    run++;
+  } while (Concavity);
+  //CalculateConcavityPerBoundaryPoint(TesselStruct);
+  //StoreTrianglesinFile(mol, filename, "-third");
+
+  // third step: IsConvexRectangle
+//  LineRunner = TesselStruct->LinesOnBoundary.begin();
+//  LineAdvance = LineRunner;  // we need an advanced line, as the LineRunner might get removed
+//  while (LineRunner != TesselStruct->LinesOnBoundary.end()) {
+//    LineAdvance++;
+//    line = LineRunner->second;
+//    Log() << Verbose(1) << "INFO: Current line is " << *line << "." << endl;
+//    //if (LineAdvance != TesselStruct->LinesOnBoundary.end())
+//      //Log() << Verbose(1) << "INFO: Next line will be " << *(LineAdvance->second) << "." << endl;
+//    if (!line->CheckConvexityCriterion(out)) {
+//      Log() << Verbose(1) << "... line " << *line << " is concave, flipping it." << endl;
+//
+//      // take highest of both lines
+//      point = TesselStruct->IsConvexRectangle(line);
+//      if (point != NULL)
+//        volume += TesselStruct->RemovePointFromTesselatedSurface(point);
+//    }
+//    LineRunner = LineAdvance;
+//  }
+
+  CalculateConcavityPerBoundaryPoint(TesselStruct);
+  StoreTrianglesinFile(mol, (const Tesselation *&)TesselStruct, filename, "");
+
+  // end
+  DoLog(0) && (Log() << Verbose(0) << "Volume is " << volume << "." << endl);
+  return volume;
+};
+
+
+/** Determines the volume of a cluster.
+ * Determines first the convex envelope, then tesselates it and calculates its volume.
+ * \param *out output stream for debugging
+ * \param *TesselStruct Tesselation filled with points, lines and triangles on boundary on return
+ * \param *configuration needed for path to store convex envelope file
+ * \return determined volume of the cluster in cubed config:GetIsAngstroem()
+ */
+double VolumeOfConvexEnvelope(class Tesselation *TesselStruct, class config *configuration)
+{
+	Info FunctionInfo(__func__);
+  bool IsAngstroem = configuration->GetIsAngstroem();
+  double volume = 0.;
+  Vector x;
+  Vector y;
+
+  // 6a. Every triangle forms a pyramid with the center of gravity as its peak, sum up the volumes
+  for (TriangleMap::iterator runner = TesselStruct->TrianglesOnBoundary.begin(); runner != TesselStruct->TrianglesOnBoundary.end(); runner++)
+    { // go through every triangle, calculate volume of its pyramid with CoG as peak
+      x = runner->second->getEndpoint(0) - runner->second->getEndpoint(1);
+      y = runner->second->getEndpoint(0) - runner->second->getEndpoint(2);
+      const double a = x.Norm();
+      const double b = y.Norm();
+      const double c = runner->second->getEndpoint(2).distance(runner->second->getEndpoint(1));
+      const double G = sqrt(((a + b + c) * (a + b + c) - 2 * (a * a + b * b + c * c)) / 16.); // area of tesselated triangle
+      x = runner->second->getPlane().getNormal();
+      x.Scale(runner->second->getEndpoint(1).ScalarProduct(x));
+      const double h = x.Norm(); // distance of CoG to triangle
+      const double PyramidVolume = (1. / 3.) * G * h; // this formula holds for _all_ pyramids (independent of n-edge base or (not) centered peak)
+      Log() << Verbose(1) << "Area of triangle is " << setprecision(10) << G << " "
+          << (IsAngstroem ? "angstrom" : "atomiclength") << "^2, height is "
+          << h << " and the volume is " << PyramidVolume << " "
+          << (IsAngstroem ? "angstrom" : "atomiclength") << "^3." << endl;
+      volume += PyramidVolume;
+    }
+  Log() << Verbose(0) << "RESULT: The summed volume is " << setprecision(6)
+      << volume << " " << (IsAngstroem ? "angstrom" : "atomiclength") << "^3."
+      << endl;
+
+  return volume;
+};
+
+/** Stores triangles to file.
+ * \param *out output stream for debugging
+ * \param *mol molecule with atoms and bonds
+ * \param *TesselStruct Tesselation with boundary triangles
+ * \param *filename prefix of filename
+ * \param *extraSuffix intermediate suffix
+ */
+void StoreTrianglesinFile(const molecule * const mol, const Tesselation * const TesselStruct, const char *filename, const char *extraSuffix)
+{
+	Info FunctionInfo(__func__);
+  PointCloudAdaptor< molecule > cloud(const_cast<molecule *>(mol), mol->name);
+  // 4. Store triangles in tecplot file
+  if (filename != NULL) {
+    if (DoTecplotOutput) {
+      string OutputName(filename);
+      OutputName.append(extraSuffix);
+      OutputName.append(TecplotSuffix);
+      ofstream *tecplot = new ofstream(OutputName.c_str());
+      WriteTecplotFile(tecplot, TesselStruct, cloud, -1);
+      tecplot->close();
+      delete(tecplot);
+    }
+    if (DoRaster3DOutput) {
+      string OutputName(filename);
+      OutputName.append(extraSuffix);
+      OutputName.append(Raster3DSuffix);
+      ofstream *rasterplot = new ofstream(OutputName.c_str());
+      WriteRaster3dFile(rasterplot, TesselStruct, cloud);
+      rasterplot->close();
+      delete(rasterplot);
+    }
+  }
+};
+
+/** Creates multiples of the by \a *mol given cluster and suspends them in water with a given final density.
+ * We get cluster volume by VolumeOfConvexEnvelope() and its diameters by GetDiametersOfCluster()
+ * TODO: Here, we need a VolumeOfGeneralEnvelope (i.e. non-convex one)
+ * \param *out output stream for debugging
+ * \param *configuration needed for path to store convex envelope file
+ * \param *mol molecule structure representing the cluster
+ * \param *&TesselStruct Tesselation structure with triangles on return
+ * \param ClusterVolume guesstimated cluster volume, if equal 0 we used VolumeOfConvexEnvelope() instead.
+ * \param celldensity desired average density in final cell
+ */
+void PrepareClustersinWater(config *configuration, molecule *mol, double ClusterVolume, double celldensity)
+{
+	Info FunctionInfo(__func__);
+  bool IsAngstroem = true;
+  double *GreatestDiameter = NULL;
+  Boundaries *BoundaryPoints = NULL;
+  class Tesselation *TesselStruct = NULL;
+  Vector BoxLengths;
+  int repetition[NDIM] = { 1, 1, 1 };
+  int TotalNoClusters = 1;
+  double totalmass = 0.;
+  double clustervolume = 0.;
+  double cellvolume = 0.;
+
+  // transform to PAS by Action
+  Vector MainAxis(0.,0.,1.);
+  mol->RotateToPrincipalAxisSystem(MainAxis);
+
+  IsAngstroem = configuration->GetIsAngstroem();
+  BoundaryPoints = GetBoundaryPoints(mol, TesselStruct);
+  GreatestDiameter = GetDiametersOfCluster(BoundaryPoints, mol, TesselStruct, IsAngstroem);
+  PointCloudAdaptor< molecule > cloud(mol, mol->name);
+  LinkedCell *LCList = new LinkedCell(cloud, 10.);
+  FindConvexBorder(mol, BoundaryPoints, TesselStruct, (const LinkedCell *&)LCList, NULL);
+  delete (LCList);
+  delete[] BoundaryPoints;
+
+
+  // some preparations beforehand
+  if (ClusterVolume == 0)
+    clustervolume = VolumeOfConvexEnvelope(TesselStruct, configuration);
+  else
+    clustervolume = ClusterVolume;
+
+  delete TesselStruct;
+
+  for (int i = 0; i < NDIM; i++)
+    TotalNoClusters *= repetition[i];
+
+  // sum up the atomic masses
+  for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
+      totalmass += (*iter)->getType()->getMass();
+  }
+  DoLog(0) && (Log() << Verbose(0) << "RESULT: The summed mass is " << setprecision(10) << totalmass << " atomicmassunit." << endl);
+  DoLog(0) && (Log() << Verbose(0) << "RESULT: The average density is " << setprecision(10) << totalmass / clustervolume << " atomicmassunit/" << (IsAngstroem ? "angstrom" : "atomiclength") << "^3." << endl);
+
+  // solve cubic polynomial
+  DoLog(1) && (Log() << Verbose(1) << "Solving equidistant suspension in water problem ..." << endl);
+  if (IsAngstroem)
+    cellvolume = (TotalNoClusters * totalmass / SOLVENTDENSITY_A - (totalmass / clustervolume)) / (celldensity - 1);
+  else
+    cellvolume = (TotalNoClusters * totalmass / SOLVENTDENSITY_a0 - (totalmass / clustervolume)) / (celldensity - 1);
+  DoLog(1) && (Log() << Verbose(1) << "Cellvolume needed for a density of " << celldensity << " g/cm^3 is " << cellvolume << " " << (IsAngstroem ? "angstrom" : "atomiclength") << "^3." << endl);
+
+  double minimumvolume = TotalNoClusters * (GreatestDiameter[0] * GreatestDiameter[1] * GreatestDiameter[2]);
+  DoLog(1) && (Log() << Verbose(1) << "Minimum volume of the convex envelope contained in a rectangular box is " << minimumvolume << " atomicmassunit/" << (IsAngstroem ? "angstrom" : "atomiclength") << "^3." << endl);
+  if (minimumvolume > cellvolume) {
+    DoeLog(1) && (eLog()<< Verbose(1) << "the containing box already has a greater volume than the envisaged cell volume!" << endl);
+    DoLog(0) && (Log() << Verbose(0) << "Setting Box dimensions to minimum possible, the greatest diameters." << endl);
+    for (int i = 0; i < NDIM; i++)
+      BoxLengths[i] = GreatestDiameter[i];
+    mol->CenterEdge(&BoxLengths);
+  } else {
+    BoxLengths[0] = (repetition[0] * GreatestDiameter[0] + repetition[1] * GreatestDiameter[1] + repetition[2] * GreatestDiameter[2]);
+    BoxLengths[1] = (repetition[0] * repetition[1] * GreatestDiameter[0] * GreatestDiameter[1] + repetition[0] * repetition[2] * GreatestDiameter[0] * GreatestDiameter[2] + repetition[1] * repetition[2] * GreatestDiameter[1] * GreatestDiameter[2]);
+    BoxLengths[2] = minimumvolume - cellvolume;
+    double x0 = 0.;
+    double x1 = 0.;
+    double x2 = 0.;
+    if (gsl_poly_solve_cubic(BoxLengths[0], BoxLengths[1], BoxLengths[2], &x0, &x1, &x2) == 1) // either 1 or 3 on return
+      DoLog(0) && (Log() << Verbose(0) << "RESULT: The resulting spacing is: " << x0 << " ." << endl);
+    else {
+      DoLog(0) && (Log() << Verbose(0) << "RESULT: The resulting spacings are: " << x0 << " and " << x1 << " and " << x2 << " ." << endl);
+      x0 = x2; // sorted in ascending order
+    }
+
+    cellvolume = 1.;
+    for (int i = 0; i < NDIM; i++) {
+      BoxLengths[i] = repetition[i] * (x0 + GreatestDiameter[i]);
+      cellvolume *= BoxLengths[i];
+    }
+
+    // set new box dimensions
+    DoLog(0) && (Log() << Verbose(0) << "Translating to box with these boundaries." << endl);
+    mol->SetBoxDimension(&BoxLengths);
+    mol->CenterInBox();
+  }
+  delete GreatestDiameter;
+  // update Box of atoms by boundary
+  mol->SetBoxDimension(&BoxLengths);
+  DoLog(0) && (Log() << Verbose(0) << "RESULT: The resulting cell dimensions are: " << BoxLengths[0] << " and " << BoxLengths[1] << " and " << BoxLengths[2] << " with total volume of " << cellvolume << " " << (IsAngstroem ? "angstrom" : "atomiclength") << "^3." << endl);
+};
+
+
+/** Fills the empty space around other molecules' surface of the simulation box with a filler.
+ * \param *out output stream for debugging
+ * \param *List list of molecules already present in box
+ * \param *TesselStruct contains tesselated surface
+ * \param *filler molecule which the box is to be filled with
+ * \param configuration contains box dimensions
+ * \param MaxDistance fills in molecules only up to this distance (set to -1 if whole of the domain)
+ * \param distance[NDIM] distance between filling molecules in each direction
+ * \param boundary length of boundary zone between molecule and filling mollecules
+ * \param epsilon distance to surface which is not filled
+ * \param RandAtomDisplacement maximum distance for random displacement per atom
+ * \param RandMolDisplacement maximum distance for random displacement per filler molecule
+ * \param DoRandomRotation true - do random rotiations, false - don't
+ */
+void FillBoxWithMolecule(MoleculeListClass *List, molecule *filler, config &configuration, const double MaxDistance, const double distance[NDIM], const double boundary, const double RandomAtomDisplacement, const double RandomMolDisplacement, const bool DoRandomRotation)
+{
+	Info FunctionInfo(__func__);
+  molecule *Filling = World::getInstance().createMolecule();
+  Vector CurrentPosition;
+  int N[NDIM];
+  int n[NDIM];
+  const RealSpaceMatrix &M = World::getInstance().getDomain().getM();
+  RealSpaceMatrix Rotations;
+  const RealSpaceMatrix &MInverse = World::getInstance().getDomain().getMinv();
+  Vector AtomTranslations;
+  Vector FillerTranslations;
+  Vector FillerDistance;
+  Vector Inserter;
+  double FillIt = false;
+  bond *Binder = NULL;
+  double phi[NDIM];
+  map<molecule *, Tesselation *> TesselStruct;
+  map<molecule *, LinkedCell *> LCList;
+
+  for (MoleculeList::iterator ListRunner = List->ListOfMolecules.begin(); ListRunner != List->ListOfMolecules.end(); ListRunner++)
+    if ((*ListRunner)->getAtomCount() > 0) {
+      DoLog(1) && (Log() << Verbose(1) << "Pre-creating linked cell lists for molecule " << *ListRunner << "." << endl);
+      PointCloudAdaptor< molecule > cloud(*ListRunner, (*ListRunner)->name);
+      LCList[(*ListRunner)] = new LinkedCell(cloud, 10.); // get linked cell list
+      DoLog(1) && (Log() << Verbose(1) << "Pre-creating tesselation for molecule " << *ListRunner << "." << endl);
+      TesselStruct[(*ListRunner)] = NULL;
+      FindNonConvexBorder((*ListRunner), TesselStruct[(*ListRunner)], (const LinkedCell *&)LCList[(*ListRunner)], 5., NULL);
+    }
+
+  // Center filler at origin
+  filler->CenterEdge(&Inserter);
+  const int FillerCount = filler->getAtomCount();
+  DoLog(2) && (Log() << Verbose(2) << "INFO: Filler molecule has the following bonds:" << endl);
+  for(molecule::iterator AtomRunner = filler->begin(); AtomRunner != filler->end(); ++AtomRunner) {
+    const BondList& ListOfBonds = (*AtomRunner)->getListOfBonds();
+    for(BondList::const_iterator BondRunner = ListOfBonds.begin();
+        BondRunner != ListOfBonds.end();
+        ++BondRunner) {
+      if ((*BondRunner)->leftatom == *AtomRunner)
+        DoLog(2) && (Log() << Verbose(2) << "  " << *(*BondRunner) << endl);
+    }
+  }
+
+  atom * CopyAtoms[FillerCount];
+
+  // calculate filler grid in [0,1]^3
+  FillerDistance = MInverse * Vector(distance[0], distance[1], distance[2]);
+  for(int i=0;i<NDIM;i++)
+    N[i] = (int) ceil(1./FillerDistance[i]);
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Grid steps are " << N[0] << ", " << N[1] << ", " << N[2] << "." << endl);
+
+  // initialize seed of random number generator to current time
+  RandomNumberGenerator &random = RandomNumberGeneratorFactory::getInstance().makeRandomNumberGenerator();
+  const double rng_min = random.min();
+  const double rng_max = random.max();
+  //srand ( time(NULL) );
+
+  // go over [0,1]^3 filler grid
+  for (n[0] = 0; n[0] < N[0]; n[0]++)
+    for (n[1] = 0; n[1] < N[1]; n[1]++)
+      for (n[2] = 0; n[2] < N[2]; n[2]++) {
+        // calculate position of current grid vector in untransformed box
+        CurrentPosition = M * Vector((double)n[0]/(double)N[0], (double)n[1]/(double)N[1], (double)n[2]/(double)N[2]);
+        // create molecule random translation vector ...
+        for (int i=0;i<NDIM;i++)
+          FillerTranslations[i] = RandomMolDisplacement*(random()/((rng_max-rng_min)/2.) - 1.);
+        DoLog(2) && (Log() << Verbose(2) << "INFO: Current Position is " << CurrentPosition << "+" << FillerTranslations << "." << endl);
+
+        // go through all atoms
+        for (int i=0;i<FillerCount;i++)
+          CopyAtoms[i] = NULL;
+
+        // have same rotation angles for all molecule's atoms
+        if (DoRandomRotation)
+          for (int i=0;i<NDIM;i++)
+            phi[i] = (random()/(rng_max-rng_min))*(2.*M_PI);
+
+        for(molecule::const_iterator iter = filler->begin(); iter !=filler->end();++iter){
+
+          // create atomic random translation vector ...
+          for (int i=0;i<NDIM;i++)
+            AtomTranslations[i] = RandomAtomDisplacement*(random()/((rng_max-rng_min)/2.) - 1.);
+
+          // ... and rotation matrix
+          if (DoRandomRotation) {
+            Rotations.set(0,0,  cos(phi[0])            *cos(phi[2]) + (sin(phi[0])*sin(phi[1])*sin(phi[2])));
+            Rotations.set(0,1,  sin(phi[0])            *cos(phi[2]) - (cos(phi[0])*sin(phi[1])*sin(phi[2])));
+            Rotations.set(0,2,              cos(phi[1])*sin(phi[2])                                        );
+            Rotations.set(1,0, -sin(phi[0])*cos(phi[1])                                                    );
+            Rotations.set(1,1,  cos(phi[0])*cos(phi[1])                                                    );
+            Rotations.set(1,2,              sin(phi[1])                                                    );
+            Rotations.set(2,0, -cos(phi[0])            *sin(phi[2]) + (sin(phi[0])*sin(phi[1])*cos(phi[2])));
+            Rotations.set(2,1, -sin(phi[0])            *sin(phi[2]) - (cos(phi[0])*sin(phi[1])*cos(phi[2])));
+            Rotations.set(2,2,              cos(phi[1])*cos(phi[2])                                        );
+          }
+
+          // ... and put at new position
+          Inserter = (*iter)->getPosition();
+          if (DoRandomRotation)
+            Inserter *= Rotations;
+          Inserter += AtomTranslations + FillerTranslations + CurrentPosition;
+
+          // check whether inserter is inside box
+          Inserter *= MInverse;
+          FillIt = true;
+          for (int i=0;i<NDIM;i++)
+            FillIt = FillIt && (Inserter[i] >= -MYEPSILON) && ((Inserter[i]-1.) <= MYEPSILON);
+          Inserter *= M;
+
+          // Check whether point is in- or outside
+          for (MoleculeList::iterator ListRunner = List->ListOfMolecules.begin(); ListRunner != List->ListOfMolecules.end(); ListRunner++) {
+            // get linked cell list
+            if (TesselStruct[(*ListRunner)] != NULL) {
+              const double distance = (TesselStruct[(*ListRunner)]->GetDistanceToSurface(Inserter, LCList[(*ListRunner)]));
+              FillIt = FillIt && (distance > boundary) && ((MaxDistance < 0) || (MaxDistance > distance));
+            }
+          }
+          // insert into Filling
+          if (FillIt) {
+            DoLog(1) && (Log() << Verbose(1) << "INFO: Position at " << Inserter << " is outer point." << endl);
+            // copy atom ...
+            CopyAtoms[(*iter)->getNr()] = (*iter)->clone();
+            (*CopyAtoms[(*iter)->getNr()]).setPosition(Inserter);
+            Filling->AddAtom(CopyAtoms[(*iter)->getNr()]);
+            DoLog(1) && (Log() << Verbose(1) << "Filling atom " << **iter << ", translated to " << AtomTranslations << ", at final position is " << (CopyAtoms[(*iter)->getNr()]->getPosition()) << "." << endl);
+          } else {
+            DoLog(1) && (Log() << Verbose(1) << "INFO: Position at " << Inserter << " is inner point, within boundary or outside of MaxDistance." << endl);
+            CopyAtoms[(*iter)->getNr()] = NULL;
+            continue;
+          }
+        }
+        // go through all bonds and add as well
+        for(molecule::iterator AtomRunner = filler->begin(); AtomRunner != filler->end(); ++AtomRunner) {
+          const BondList& ListOfBonds = (*AtomRunner)->getListOfBonds();
+          for(BondList::const_iterator BondRunner = ListOfBonds.begin();
+              BondRunner != ListOfBonds.end();
+              ++BondRunner)
+            if ((*BondRunner)->leftatom == *AtomRunner) {
+              Binder = (*BondRunner);
+              if ((CopyAtoms[Binder->leftatom->getNr()] != NULL) && (CopyAtoms[Binder->rightatom->getNr()] != NULL)) {
+                Log()  << Verbose(3) << "Adding Bond between " << *CopyAtoms[Binder->leftatom->getNr()] << " and " << *CopyAtoms[Binder->rightatom->getNr()]<< "." << endl;
+                Filling->AddBond(CopyAtoms[Binder->leftatom->getNr()], CopyAtoms[Binder->rightatom->getNr()], Binder->BondDegree);
+              }
+            }
+        }
+      }
+  for (MoleculeList::iterator ListRunner = List->ListOfMolecules.begin(); ListRunner != List->ListOfMolecules.end(); ListRunner++) {
+    delete LCList[*ListRunner];
+    delete TesselStruct[(*ListRunner)];
+  }
+};
+
+/** Rotates given molecule \a Filling and moves its atoms according to given
+ *  \a RandomAtomDisplacement.
+ *
+ *  Note that for rotation to be sensible, the molecule should be centered at
+ *  the origin. This is not done here!
+ *
+ *  \param &Filling molecule whose atoms to displace
+ *  \param RandomAtomDisplacement magnitude of random displacement
+ *  \param &Rotations 3D rotation matrix (or unity if no rotation desired)
+ */
+void RandomizeMoleculePositions(
+    molecule *&Filling,
+    double RandomAtomDisplacement,
+    RealSpaceMatrix &Rotations,
+    RandomNumberGenerator &random
+    )
+{
+  const double rng_min = random.min();
+  const double rng_max = random.max();
+
+  Vector AtomTranslations;
+  for(molecule::iterator miter = Filling->begin(); miter != Filling->end(); ++miter) {
+    Vector temp = (*miter)->getPosition();
+    temp *= Rotations;
+    (*miter)->setPosition(temp);
+    // create atomic random translation vector ...
+    for (int i=0;i<NDIM;i++)
+      AtomTranslations[i] = RandomAtomDisplacement*(random()/((rng_max-rng_min)/2.) - 1.);
+    (*miter)->setPosition((*miter)->getPosition() + AtomTranslations);
+  }
+}
+
+/** Removes all atoms of a molecule outside.
+ *
+ * If the molecule is empty, it is removed as well.
+ *
+ * @param Filling molecule whose atoms to check, removed if eventually left
+ *        empty.
+ * @return true - atoms had to be removed, false - no atoms have been removed
+ */
+bool RemoveAtomsOutsideDomain(molecule *&Filling)
+{
+  bool status = false;
+  Box &Domain = World::getInstance().getDomain();
+  // check if all is still inside domain
+  for(molecule::iterator miter = Filling->begin(); miter != Filling->end(); ) {
+    // check whether each atom is inside box
+    if (!Domain.isInside((*miter)->getPosition())) {
+      status = true;
+      atom *Walker = *miter;
+      ++miter;
+      World::getInstance().destroyAtom(Walker);
+    } else {
+      ++miter;
+    }
+  }
+  if (Filling->empty()) {
+    DoLog(0) && (Log() << Verbose(0) << "Removing molecule " << Filling->getName() << ", all atoms have been removed." << std::endl);
+    World::getInstance().destroyMolecule(Filling);
+    Filling = NULL;
+  }
+  return status;
+}
+
+/** Checks whether there are no atoms inside a sphere around \a CurrentPosition
+ *  except those atoms present in \a *filler.
+ *  If filler is NULL, then we just call LinkedCell::GetPointsInsideSphere() and
+ *  check whether the return list is empty.
+ * @param *filler
+ * @param boundary
+ * @param CurrentPosition
+ */
+bool isSpaceAroundPointVoid(
+    LinkedCell *LC,
+    molecule *filler,
+    const double boundary,
+    Vector &CurrentPosition)
+{
+  size_t compareTo = 0;
+  TesselPointSTLList* liste = LC->GetPointsInsideSphere(boundary == 0. ? MYEPSILON : boundary, &CurrentPosition);
+  if (filler != NULL) {
+    for (TesselPointSTLList::const_iterator iter = liste->begin();
+        iter != liste->end();
+        ++iter) {
+      for (molecule::iterator miter = filler->begin();
+          miter != filler->end();
+          ++miter) {
+        if (*iter == *miter)
+          ++compareTo;
+      }
+    }
+  }
+  const bool result = (liste->size() == compareTo);
+  if (!result) {
+    DoLog(0) && (Log() << Verbose(0) << "Skipping because of the following atoms:" << std::endl);
+    for (TesselPointSTLList::const_iterator iter = liste->begin();
+        iter != liste->end();
+        ++iter) {
+      DoLog(0) && (Log() << Verbose(0) << **iter << std::endl);
+    }
+  }
+  delete(liste);
+  return result;
+}
+
+/** Sets given 3x3 matrix to a random rotation matrix.
+ *
+ * @param a matrix to set
+ */
+inline void setRandomRotation(RealSpaceMatrix &a)
+{
+  double phi[NDIM];
+  RandomNumberGenerator &random = RandomNumberGeneratorFactory::getInstance().makeRandomNumberGenerator();
+  const double rng_min = random.min();
+  const double rng_max = random.max();
+
+  for (int i=0;i<NDIM;i++) {
+    phi[i] = (random()/(rng_max-rng_min))*(2.*M_PI);
+    std::cout << "Random angle is " << phi[i] << std::endl;
+  }
+
+  a.setRotation(phi);
+}
+
+/** Fills the empty space of the simulation box with water.
+ * \param *filler molecule which the box is to be filled with
+ * \param configuration contains box dimensions
+ * \param distance[NDIM] distance between filling molecules in each direction
+ * \param boundary length of boundary zone between molecule and filling molecules
+ * \param RandAtomDisplacement maximum distance for random displacement per atom
+ * \param RandMolDisplacement maximum distance for random displacement per filler molecule
+ * \param MinDistance minimum distance to boundary of domain and present molecules
+ * \param DoRandomRotation true - do random rotations, false - don't
+ */
+void FillVoidWithMolecule(
+    molecule *&filler,
+    config &configuration,
+    const double distance[NDIM],
+    const double boundary,
+    const double RandomAtomDisplacement,
+    const double RandomMolDisplacement,
+    const double MinDistance,
+    const bool DoRandomRotation
+    )
+{
+  Info FunctionInfo(__func__);
+  molecule *Filling = NULL;
+  Vector CurrentPosition;
+  int N[NDIM];
+  int n[NDIM];
+  const RealSpaceMatrix &M = World::getInstance().getDomain().getM();
+  RealSpaceMatrix Rotations;
+  const RealSpaceMatrix &MInverse = World::getInstance().getDomain().getMinv();
+  Vector FillerTranslations;
+  Vector FillerDistance;
+  Vector Inserter;
+  double FillIt = false;
+  Vector firstInserter;
+  bool firstInsertion = true;
+  const Box &Domain = World::getInstance().getDomain();
+  map<molecule *, LinkedCell *> LCList;
+  std::vector<molecule *> List = World::getInstance().getAllMolecules();
+  MoleculeListClass *MolList = World::getInstance().getMolecules();
+
+  for (std::vector<molecule *>::iterator ListRunner = List.begin(); ListRunner != List.end(); ListRunner++)
+    if ((*ListRunner)->getAtomCount() > 0) {
+      DoLog(1) && (Log() << Verbose(1) << "Pre-creating linked cell lists for molecule " << *ListRunner << "." << endl);
+      PointCloudAdaptor< molecule > cloud(*ListRunner, (*ListRunner)->name);
+      LCList[(*ListRunner)] = new LinkedCell(cloud, 10.); // get linked cell list
+    }
+
+  // Center filler at its center of gravity
+  Vector *gravity = filler->DetermineCenterOfGravity();
+  filler->CenterAtVector(gravity);
+  delete gravity;
+  //const int FillerCount = filler->getAtomCount();
+  DoLog(2) && (Log() << Verbose(2) << "INFO: Filler molecule has the following bonds:" << endl);
+  for(molecule::iterator AtomRunner = filler->begin(); AtomRunner != filler->end(); ++AtomRunner) {
+    const BondList& ListOfBonds = (*AtomRunner)->getListOfBonds();
+    for(BondList::const_iterator BondRunner = ListOfBonds.begin();
+        BondRunner != ListOfBonds.end();
+        ++BondRunner)
+      if ((*BondRunner)->leftatom == *AtomRunner)
+        DoLog(2) && (Log() << Verbose(2) << "  " << *(*BondRunner) << endl);
+  }
+
+  // calculate filler grid in [0,1]^3
+  FillerDistance = MInverse * Vector(distance[0], distance[1], distance[2]);
+  for(int i=0;i<NDIM;i++)
+    N[i] = (int) ceil(1./FillerDistance[i]);
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Grid steps are " << N[0] << ", " << N[1] << ", " << N[2] << "." << endl);
+
+  // initialize seed of random number generator to current time
+  RandomNumberGenerator &random = RandomNumberGeneratorFactory::getInstance().makeRandomNumberGenerator();
+  const double rng_min = random.min();
+  const double rng_max = random.max();
+  //srand ( time(NULL) );
+
+  // go over [0,1]^3 filler grid
+  for (n[0] = 0; n[0] < N[0]; n[0]++)
+    for (n[1] = 0; n[1] < N[1]; n[1]++)
+      for (n[2] = 0; n[2] < N[2]; n[2]++) {
+        // calculate position of current grid vector in untransformed box
+        CurrentPosition = M * Vector((double)n[0]/(double)N[0], (double)n[1]/(double)N[1], (double)n[2]/(double)N[2]);
+        // create molecule random translation vector ...
+        for (int i=0;i<NDIM;i++) // have the random values [-1,1]*RandomMolDisplacement
+          FillerTranslations[i] = RandomMolDisplacement*(random()/((rng_max-rng_min)/2.) - 1.);
+        DoLog(2) && (Log() << Verbose(2) << "INFO: Current Position is " << CurrentPosition << "+" << FillerTranslations << "." << endl);
+
+        // ... and rotation matrix
+        if (DoRandomRotation)
+          setRandomRotation(Rotations);
+        else
+          Rotations.setIdentity();
+
+
+        // Check whether there is anything too close by and whether atom is outside of domain
+        FillIt = true;
+        for (std::map<molecule *, LinkedCell *>::iterator ListRunner = LCList.begin(); ListRunner != LCList.end(); ++ListRunner) {
+          FillIt = FillIt && isSpaceAroundPointVoid(
+              ListRunner->second,
+              (firstInsertion ? filler : NULL),
+              boundary,
+              CurrentPosition);
+          FillIt = FillIt && (Domain.isInside(CurrentPosition))
+              && ((Domain.DistanceToBoundary(CurrentPosition) - MinDistance) > -MYEPSILON);
+          if (!FillIt)
+            break;
+        }
+
+        // insert into Filling
+        if (FillIt) {
+          Inserter = CurrentPosition + FillerTranslations;
+          DoLog(1) && (Log() << Verbose(1) << "INFO: Position at " << Inserter << " is void point." << endl);
+          // fill!
+          Filling = filler->CopyMolecule();
+          RandomizeMoleculePositions(Filling, RandomAtomDisplacement, Rotations, random);
+          // translation
+          Filling->Translate(&Inserter);
+          // remove out-of-bounds atoms
+          const bool status = RemoveAtomsOutsideDomain(Filling);
+          if ((firstInsertion) && (!status)) { // no atom has been removed
+            // remove copied atoms and molecule again
+            Filling->removeAtomsinMolecule();
+            World::getInstance().destroyMolecule(Filling);
+            // and mark is final filler position
+            Filling = filler;
+            firstInsertion = false;
+            firstInserter = Inserter;
+          } else {
+            // TODO: Remove when World has no MoleculeListClass anymore
+            if (Filling)
+              MolList->insert(Filling);
+          }
+        } else {
+         DoLog(1) && (Log() << Verbose(1) << "INFO: Position at " << Inserter << " is non-void point, within boundary or outside of MaxDistance." << endl);
+          continue;
+        }
+      }
+
+  // have we inserted any molecules?
+  if (firstInsertion) {
+    // If not remove filler
+    for(molecule::iterator miter = filler->begin(); !filler->empty(); miter = filler->begin()) {
+      atom *Walker = *miter;
+      World::getInstance().destroyAtom(Walker);
+    }
+    World::getInstance().destroyMolecule(filler);
+  } else {
+    // otherwise translate and randomize to final position
+    if (DoRandomRotation)
+      setRandomRotation(Rotations);
+    else
+      Rotations.setIdentity();
+    RandomizeMoleculePositions(filler, RandomAtomDisplacement, Rotations, random);
+    // translation
+    filler->Translate(&firstInserter);
+    // remove out-of-bounds atoms
+    RemoveAtomsOutsideDomain(filler);
+  }
+
+  DoLog(0) && (Log() << Verbose(0) << MolList->ListOfMolecules.size() << " molecules have been inserted." << std::endl);
+
+  for (std::map<molecule *, LinkedCell *>::iterator ListRunner = LCList.begin(); !LCList.empty(); ListRunner = LCList.begin()) {
+    delete ListRunner->second;
+    LCList.erase(ListRunner);
+  }
+};
+
+/** Tesselates the non convex boundary by rolling a virtual sphere along the surface of the molecule.
+ * \param *out output stream for debugging
+ * \param *mol molecule structure with Atom's and Bond's
+ * \param *&TesselStruct Tesselation filled with points, lines and triangles on boundary on return
+ * \param *&LCList atoms in LinkedCell list
+ * \param RADIUS radius of the virtual sphere
+ * \param *filename filename prefix for output of vertex data
+ * \return true - tesselation successful, false - tesselation failed
+ */
+bool FindNonConvexBorder(molecule* const mol, Tesselation *&TesselStruct, const LinkedCell *&LCList, const double RADIUS, const char *filename = NULL)
+{
+	Info FunctionInfo(__func__);
+  bool freeLC = false;
+  bool status = false;
+  CandidateForTesselation *baseline = NULL;
+  bool OneLoopWithoutSuccessFlag = true;  // marks whether we went once through all baselines without finding any without two triangles
+  bool TesselationFailFlag = false;
+
+  mol->getAtomCount();
+
+  if (TesselStruct == NULL) {
+    DoLog(1) && (Log() << Verbose(1) << "Allocating Tesselation struct ..." << endl);
+    TesselStruct= new Tesselation;
+  } else {
+    delete(TesselStruct);
+    DoLog(1) && (Log() << Verbose(1) << "Re-Allocating Tesselation struct ..." << endl);
+    TesselStruct = new Tesselation;
+  }
+
+  // initialise Linked Cell
+  PointCloudAdaptor< molecule > cloud(mol, mol->name);
+  if (LCList == NULL) {
+    LCList = new LinkedCell(cloud, 2.*RADIUS);
+    freeLC = true;
+  }
+
+  // 1. get starting triangle
+  if (!TesselStruct->FindStartingTriangle(RADIUS, LCList)) {
+    DoeLog(0) && (eLog() << Verbose(0) << "No valid starting triangle found." << endl);
+    //performCriticalExit();
+  }
+  if (filename != NULL) {
+    if ((DoSingleStepOutput && ((TesselStruct->TrianglesOnBoundary.size() % SingleStepWidth == 0)))) { // if we have a new triangle and want to output each new triangle configuration
+      TesselStruct->Output(filename, cloud);
+    }
+  }
+
+  // 2. expand from there
+  while ((!TesselStruct->OpenLines.empty()) && (OneLoopWithoutSuccessFlag)) {
+    (cerr << "There are " <<  TesselStruct->TrianglesOnBoundary.size() << " triangles and " << TesselStruct->OpenLines.size() << " open lines to scan for candidates." << endl);
+    // 2a. print OpenLines without candidates
+    DoLog(1) && (Log() << Verbose(1) << "There are the following open lines to scan for a candidates:" << endl);
+    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++)
+      if (Runner->second->pointlist.empty())
+        DoLog(1) && (Log() << Verbose(1) << " " << *(Runner->second) << endl);
+
+    // 2b. find best candidate for each OpenLine
+    TesselationFailFlag = TesselStruct->FindCandidatesforOpenLines(RADIUS, LCList);
+
+    // 2c. print OpenLines with candidates again
+    DoLog(1) && (Log() << Verbose(1) << "There are " << TesselStruct->OpenLines.size() << " open lines to scan for the best candidates:" << endl);
+    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++)
+      DoLog(1) && (Log() << Verbose(1) << " " << *(Runner->second) << endl);
+
+    // 2d. search for smallest ShortestAngle among all candidates
+    double ShortestAngle = 4.*M_PI;
+    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
+      if (Runner->second->ShortestAngle < ShortestAngle) {
+        baseline = Runner->second;
+        ShortestAngle = baseline->ShortestAngle;
+        DoLog(1) && (Log() << Verbose(1) << "New best candidate is " << *baseline->BaseLine << " with point " << *(*baseline->pointlist.begin()) << " and angle " << baseline->ShortestAngle << endl);
+      }
+    }
+    // 2e. if we found one, add candidate
+    if ((ShortestAngle == 4.*M_PI) || (baseline->pointlist.empty()))
+      OneLoopWithoutSuccessFlag = false;
+    else {
+      TesselStruct->AddCandidatePolygon(*baseline, RADIUS, LCList);
+    }
+
+    // 2f. write temporary envelope
+    if (filename != NULL) {
+      if ((DoSingleStepOutput && ((TesselStruct->TrianglesOnBoundary.size() % SingleStepWidth == 0)))) { // if we have a new triangle and want to output each new triangle configuration
+        TesselStruct->Output(filename, cloud);
+      }
+    }
+  }
+//  // check envelope for consistency
+//  status = CheckListOfBaselines(TesselStruct);
+//
+//  // look whether all points are inside of the convex envelope, otherwise add them via degenerated triangles
+//  //->InsertStraddlingPoints(mol, LCList);
+//  for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
+//  class TesselPoint *Runner = NULL;
+//    Runner = *iter;
+//    Log() << Verbose(1) << "Checking on " << Runner->Name << " ... " << endl;
+//    if (!->IsInnerPoint(Runner, LCList)) {
+//      Log() << Verbose(2) << Runner->Name << " is outside of envelope, adding via degenerated triangles." << endl;
+//      ->AddBoundaryPointByDegeneratedTriangle(Runner, LCList);
+//    } else {
+//      Log() << Verbose(2) << Runner->Name << " is inside of or on envelope." << endl;
+//    }
+//  }
+
+//  // Purges surplus triangles.
+//  TesselStruct->RemoveDegeneratedTriangles();
+//
+//  // check envelope for consistency
+//  status = CheckListOfBaselines(TesselStruct);
+
+  cout << "before correction" << endl;
+
+  // store before correction
+  StoreTrianglesinFile(mol, TesselStruct, filename, "");
+
+//  // correct degenerated polygons
+//  TesselStruct->CorrectAllDegeneratedPolygons();
+//
+  // check envelope for consistency
+  status = CheckListOfBaselines(TesselStruct);
+
+  // write final envelope
+  CalculateConcavityPerBoundaryPoint(TesselStruct);
+  cout << "after correction" << endl;
+  StoreTrianglesinFile(mol, TesselStruct, filename, "");
+
+  if (freeLC)
+    delete(LCList);
+
+  return status;
+};
+
+
+/** Finds a hole of sufficient size in \a *mols to embed \a *srcmol into it.
+ * \param *out output stream for debugging
+ * \param *mols molecules in the domain to embed in between
+ * \param *srcmol embedding molecule
+ * \return *Vector new center of \a *srcmol for embedding relative to \a this
+ */
+Vector* FindEmbeddingHole(MoleculeListClass *mols, molecule *srcmol)
+{
+	Info FunctionInfo(__func__);
+  Vector *Center = new Vector;
+  Center->Zero();
+  // calculate volume/shape of \a *srcmol
+
+  // find embedding holes
+
+  // if more than one, let user choose
+
+  // return embedding center
+  return Center;
+};
+
Index: src/Tesselation/boundary.hpp
===================================================================
--- src/Tesselation/boundary.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/boundary.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,55 @@
+#ifndef BOUNDARY_HPP_
+#define BOUNDARY_HPP_
+
+/*********************************************** includes ***********************************/
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <fstream>
+#include <iosfwd>
+
+// STL headers
+#include <map>
+
+#include "LinearAlgebra/defs.hpp"
+#include "BoundaryMaps.hpp"
+
+/****************************************** forward declarations *****************************/
+
+class BoundaryPointSet;
+class BoundaryLineSet;
+class BoundaryTriangleSet;
+class config;
+class LinkedCell;
+class molecule;
+class MoleculeListClass;
+class Tesselation;
+class TesselPoint;
+class Vector;
+
+/********************************************** definitions *********************************/
+
+enum { DEBUG=1 };
+enum { DoSingleStepOutput=0 };
+enum { SingleStepWidth=10 };
+
+/********************************************** declarations *******************************/
+
+double ConvexizeNonconvexEnvelope(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename);
+void FillBoxWithMolecule(MoleculeListClass *List, molecule *filler, config &configuration, const double MaxDistance, const double distance[NDIM], const double boundary, const double RandomAtomDisplacement, const double RandomMolDisplacement, const bool DoRandomRotation);
+void FillVoidWithMolecule(molecule *&filler, config &configuration, const double distance[NDIM], const double boundary, const double RandomAtomDisplacement, const double RandomMolDisplacement, const double MinDistance, const bool DoRandomRotation);
+void FindConvexBorder(const molecule* const mol, Boundaries *BoundaryPts, Tesselation *&TesselStruct, const LinkedCell *LCList, const char *filename);
+Vector* FindEmbeddingHole(MoleculeListClass *mols, molecule *srcmol);
+bool FindNonConvexBorder(molecule* const mol, Tesselation *&TesselStruct, const LinkedCell *&LC, const double RADIUS, const char *tempbasename);
+Boundaries *GetBoundaryPoints(const molecule *mol, Tesselation *&TesselStruct);
+double * GetDiametersOfCluster(const Boundaries *BoundaryPtr, const molecule *mol, Tesselation *&TesselStruct, const bool IsAngstroem);
+void PrepareClustersinWater(config *configuration, molecule *mol, double ClusterVolume, double celldensity);
+bool RemoveAllBoundaryPoints(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename);
+void StoreTrianglesinFile(const molecule * const mol, const Tesselation * const TesselStruct, const char *filename, const char *extraSuffix);
+double VolumeOfConvexEnvelope(class Tesselation *TesselStruct, class config *configuration);
+
+
+#endif /*BOUNDARY_HPP_*/
Index: src/Tesselation/ellipsoid.cpp
===================================================================
--- src/Tesselation/ellipsoid.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/ellipsoid.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,483 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * ellipsoid.cpp
+ *
+ *  Created on: Jan 20, 2009
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <gsl/gsl_multimin.h>
+#include <gsl/gsl_vector.h>
+
+#include <iomanip>
+
+#include <set>
+
+#include "Tesselation/BoundaryPointSet.hpp"
+#include "Tesselation/boundary.hpp"
+#include "ellipsoid.hpp"
+#include "linkedcell.hpp"
+#include "CodePatterns/Log.hpp"
+#include "tesselation.hpp"
+#include "LinearAlgebra/Vector.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
+#include "CodePatterns/Verbose.hpp"
+
+#include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
+#include "RandomNumbers/RandomNumberGenerator.hpp"
+
+/** Determines squared distance for a given point \a x to surface of ellipsoid.
+ * \param x given point
+ * \param EllipsoidCenter center of ellipsoid
+ * \param EllipsoidLength[3] three lengths of half axis of ellipsoid
+ * \param EllipsoidAngle[3] three rotation angles of ellipsoid
+ * \return squared distance from point to surface
+ */
+double SquaredDistanceToEllipsoid(Vector &x, Vector &EllipsoidCenter, double *EllipsoidLength, double *EllipsoidAngle)
+{
+  Vector helper, RefPoint;
+  double distance = -1.;
+  RealSpaceMatrix Matrix;
+  double InverseLength[3];
+  double psi,theta,phi; // euler angles in ZX'Z'' convention
+
+  //Log() << Verbose(3) << "Begin of SquaredDistanceToEllipsoid" << endl;
+
+  for(int i=0;i<3;i++)
+    InverseLength[i] = 1./EllipsoidLength[i];
+
+  // 1. translate coordinate system so that ellipsoid center is in origin
+  RefPoint = helper = x - EllipsoidCenter;
+  //Log() << Verbose(4) << "Translated given point is at " << RefPoint << "." << endl;
+
+  // 2. transform coordinate system by inverse of rotation matrix and of diagonal matrix
+  psi = EllipsoidAngle[0];
+  theta = EllipsoidAngle[1];
+  phi = EllipsoidAngle[2];
+  Matrix.set(0,0, cos(psi)*cos(phi) - sin(psi)*cos(theta)*sin(phi));
+  Matrix.set(1,0, -cos(psi)*sin(phi) - sin(psi)*cos(theta)*cos(phi));
+  Matrix.set(2,0, sin(psi)*sin(theta));
+  Matrix.set(0,1, sin(psi)*cos(phi) + cos(psi)*cos(theta)*sin(phi));
+  Matrix.set(1,1, cos(psi)*cos(theta)*cos(phi) - sin(psi)*sin(phi));
+  Matrix.set(2,1, -cos(psi)*sin(theta));
+  Matrix.set(0,2, sin(theta)*sin(phi));
+  Matrix.set(1,2, sin(theta)*cos(phi));
+  Matrix.set(2,2, cos(theta));
+  helper *= Matrix;
+  helper.ScaleAll(InverseLength);
+  //Log() << Verbose(4) << "Transformed RefPoint is at " << helper << "." << endl;
+
+  // 3. construct intersection point with unit sphere and ray between origin and x
+  helper.Normalize(); // is simply normalizes vector in distance direction
+  //Log() << Verbose(4) << "Transformed intersection is at " << helper << "." << endl;
+
+  // 4. transform back the constructed intersection point
+  psi = -EllipsoidAngle[0];
+  theta = -EllipsoidAngle[1];
+  phi = -EllipsoidAngle[2];
+  helper.ScaleAll(EllipsoidLength);
+  Matrix.set(0,0, cos(psi)*cos(phi) - sin(psi)*cos(theta)*sin(phi));
+  Matrix.set(1,0, -cos(psi)*sin(phi) - sin(psi)*cos(theta)*cos(phi));
+  Matrix.set(2,0, sin(psi)*sin(theta));
+  Matrix.set(0,1, sin(psi)*cos(phi) + cos(psi)*cos(theta)*sin(phi));
+  Matrix.set(1,1, cos(psi)*cos(theta)*cos(phi) - sin(psi)*sin(phi));
+  Matrix.set(2,1, -cos(psi)*sin(theta));
+  Matrix.set(0,2, sin(theta)*sin(phi));
+  Matrix.set(1,2, sin(theta)*cos(phi));
+  Matrix.set(2,2, cos(theta));
+  helper *= Matrix;
+  //Log() << Verbose(4) << "Intersection is at " << helper << "." << endl;
+
+  // 5. determine distance between backtransformed point and x
+  distance = RefPoint.DistanceSquared(helper);
+  //Log() << Verbose(4) << "Squared distance between intersection and RefPoint is " << distance << "." << endl;
+
+  return distance;
+  //Log() << Verbose(3) << "End of SquaredDistanceToEllipsoid" << endl;
+};
+
+/** structure for ellipsoid minimisation containing points to fit to.
+ */
+struct EllipsoidMinimisation {
+  int N;      //!< dimension of vector set
+  Vector *x;  //!< array of vectors
+};
+
+/** Sum of squared distance to ellipsoid to be minimised.
+ * \param *x parameters for the ellipsoid
+ * \param *params EllipsoidMinimisation with set of data points to minimise distance to and dimension
+ * \return sum of squared distance, \sa SquaredDistanceToEllipsoid()
+ */
+double SumSquaredDistance (const gsl_vector * x, void * params)
+{
+  Vector *set= ((struct EllipsoidMinimisation *)params)->x;
+  int N = ((struct EllipsoidMinimisation *)params)->N;
+  double SumDistance = 0.;
+  double distance;
+  Vector Center;
+  double EllipsoidLength[3], EllipsoidAngle[3];
+
+  // put parameters into suitable ellipsoid form
+  for (int i=0;i<3;i++) {
+    Center[i] = gsl_vector_get(x, i+0);
+    EllipsoidLength[i] = gsl_vector_get(x, i+3);
+    EllipsoidAngle[i] = gsl_vector_get(x, i+6);
+  }
+
+  // go through all points and sum distance
+  for (int i=0;i<N;i++) {
+    distance = SquaredDistanceToEllipsoid(set[i], Center, EllipsoidLength, EllipsoidAngle);
+    if (!isnan(distance)) {
+      SumDistance += distance;
+    } else {
+      SumDistance = GSL_NAN;
+      break;
+    }
+  }
+
+  //Log() << Verbose(0) << "Current summed distance is " << SumDistance << "." << endl;
+  return SumDistance;
+};
+
+/** Finds best fitting ellipsoid parameter set in Least square sense for a given point set.
+ * \param *out output stream for debugging
+ * \param *set given point set
+ * \param N number of points in set
+ * \param EllipsoidParamter[3] three parameters in ellipsoid equation
+ * \return true - fit successful, false - fit impossible
+ */
+bool FitPointSetToEllipsoid(Vector *set, int N, Vector *EllipsoidCenter, double *EllipsoidLength, double *EllipsoidAngle)
+{
+  int status = GSL_SUCCESS;
+  DoLog(2) && (Log() << Verbose(2) << "Begin of FitPointSetToEllipsoid " << endl);
+  if (N >= 3) { // check that enough points are given (9 d.o.f.)
+    struct EllipsoidMinimisation par;
+    const gsl_multimin_fminimizer_type *T = gsl_multimin_fminimizer_nmsimplex;
+    gsl_multimin_fminimizer *s = NULL;
+    gsl_vector *ss, *x;
+    gsl_multimin_function minex_func;
+
+    size_t iter = 0;
+    double size;
+
+    /* Starting point */
+    x = gsl_vector_alloc (9);
+    for (int i=0;i<3;i++) {
+      gsl_vector_set (x, i+0, EllipsoidCenter->at(i));
+      gsl_vector_set (x, i+3, EllipsoidLength[i]);
+      gsl_vector_set (x, i+6, EllipsoidAngle[i]);
+    }
+    par.x = set;
+    par.N = N;
+
+    /* Set initial step sizes */
+    ss = gsl_vector_alloc (9);
+    for (int i=0;i<3;i++) {
+      gsl_vector_set (ss, i+0, 0.1);
+      gsl_vector_set (ss, i+3, 1.0);
+      gsl_vector_set (ss, i+6, M_PI/20.);
+    }
+
+    /* Initialize method and iterate */
+    minex_func.n = 9;
+    minex_func.f = &SumSquaredDistance;
+    minex_func.params = (void *)&par;
+
+    s = gsl_multimin_fminimizer_alloc (T, 9);
+    gsl_multimin_fminimizer_set (s, &minex_func, x, ss);
+
+    do {
+      iter++;
+      status = gsl_multimin_fminimizer_iterate(s);
+
+      if (status)
+        break;
+
+      size = gsl_multimin_fminimizer_size (s);
+      status = gsl_multimin_test_size (size, 1e-2);
+
+      if (status == GSL_SUCCESS) {
+        for (int i=0;i<3;i++) {
+          EllipsoidCenter->at(i) = gsl_vector_get (s->x,i+0);
+          EllipsoidLength[i] = gsl_vector_get (s->x, i+3);
+          EllipsoidAngle[i] = gsl_vector_get (s->x, i+6);
+        }
+        DoLog(4) && (Log() << Verbose(4) << setprecision(3) << "Converged fit at: " << *EllipsoidCenter << ", lengths " << EllipsoidLength[0] << ", " << EllipsoidLength[1] << ", " << EllipsoidLength[2] << ", angles " << EllipsoidAngle[0] << ", " << EllipsoidAngle[1] << ", " << EllipsoidAngle[2] << " with summed distance " << s->fval << "." << endl);
+      }
+
+    } while (status == GSL_CONTINUE && iter < 1000);
+
+    gsl_vector_free(x);
+    gsl_vector_free(ss);
+    gsl_multimin_fminimizer_free (s);
+
+  } else {
+    DoLog(3) && (Log() << Verbose(3) << "Not enough points provided for fit to ellipsoid." << endl);
+    return false;
+  }
+  DoLog(2) && (Log() << Verbose(2) << "End of FitPointSetToEllipsoid" << endl);
+  if (status == GSL_SUCCESS)
+    return true;
+  else
+    return false;
+};
+
+/** Picks a number of random points from a LC neighbourhood as a fitting set.
+ * \param *out output stream for debugging
+ * \param *T Tesselation containing boundary points
+ * \param *LC linked cell list of all atoms
+ * \param *&x random point set on return (not allocated!)
+ * \param PointsToPick number of points in set to pick
+ */
+void PickRandomNeighbouredPointSet(class Tesselation *T, class LinkedCell *LC, Vector *&x, size_t PointsToPick)
+{
+  size_t PointsLeft = 0;
+  size_t PointsPicked = 0;
+  int Nlower[NDIM], Nupper[NDIM];
+  set<int> PickedAtomNrs;   // ordered list of picked atoms
+  set<int>::iterator current;
+  int index;
+  TesselPoint *Candidate = NULL;
+  DoLog(2) && (Log() << Verbose(2) << "Begin of PickRandomPointSet" << endl);
+
+  // allocate array
+  if (x == NULL) {
+    x = new Vector[PointsToPick];
+  } else {
+    DoeLog(2) && (eLog()<< Verbose(2) << "Given pointer to vector array seems already allocated." << endl);
+  }
+
+  RandomNumberGenerator &random = RandomNumberGeneratorFactory::getInstance().makeRandomNumberGenerator("mt19937", "uniform_int");
+  // check that random number generator's bounds are ok
+  ASSERT(random.min() == 0,
+      "PickRandomNeighbouredPointSet: Chosen RandomNumberGenerator's min "
+      +toString(random.min())+" is not 0!");
+  ASSERT(random.max() >= LC->N[0],
+      "PickRandomNeighbouredPointSet: Chosen RandomNumberGenerator's max "
+      +toString(random.max())+" is too small"+toString(LC->N[0])
+      +" for axis 0!");
+  ASSERT(random.max() >= LC->N[1],
+      "PickRandomNeighbouredPointSet: Chosen RandomNumberGenerator's max "
+      +toString(random.max())+" is too small"+toString(LC->N[1])
+      +" for axis 1!");
+  ASSERT(random.max() >= LC->N[2],
+      "PickRandomNeighbouredPointSet: Chosen RandomNumberGenerator's max "
+      +toString(random.max())+" is too small"+toString(LC->N[2])
+      +" for axis 2!");
+
+  do {
+    for(int i=0;i<NDIM;i++) // pick three random indices
+      LC->n[i] = ((int)random() % LC->N[i]);
+    DoLog(2) && (Log() << Verbose(2) << "INFO: Center cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " ... ");
+    // get random cell
+    const TesselPointSTLList *List = LC->GetCurrentCell();
+    if (List == NULL) {  // set index to it
+      continue;
+    }
+    DoLog(2) && (Log() << Verbose(2) << "with No. " << LC->index << "." << endl);
+
+    DoLog(2) && (Log() << Verbose(2) << "LC Intervals:");
+    for (int i=0;i<NDIM;i++) {
+      Nlower[i] = ((LC->n[i]-1) >= 0) ? LC->n[i]-1 : 0;
+      Nupper[i] = ((LC->n[i]+1) < LC->N[i]) ? LC->n[i]+1 : LC->N[i]-1;
+      DoLog(0) && (Log() << Verbose(0) << " [" << Nlower[i] << "," << Nupper[i] << "] ");
+    }
+    DoLog(0) && (Log() << Verbose(0) << endl);
+
+    // count whether there are sufficient atoms in this cell+neighbors
+    PointsLeft=0;
+    for (LC->n[0] = Nlower[0]; LC->n[0] <= Nupper[0]; LC->n[0]++)
+      for (LC->n[1] = Nlower[1]; LC->n[1] <= Nupper[1]; LC->n[1]++)
+        for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
+          const TesselPointSTLList *List = LC->GetCurrentCell();
+          PointsLeft += List->size();
+        }
+    DoLog(2) && (Log() << Verbose(2) << "There are " << PointsLeft << " atoms in this neighbourhood." << endl);
+    if (PointsLeft < PointsToPick) {  // ensure that we can pick enough points in its neighbourhood at all.
+      continue;
+    }
+
+    // pre-pick a fixed number of atoms
+    PickedAtomNrs.clear();
+    do {
+      index = (((int)random()) % PointsLeft);
+      current = PickedAtomNrs.find(index);  // not present?
+      if (current == PickedAtomNrs.end()) {
+        //Log() << Verbose(2) << "Picking atom Nr. " << index << "." << endl;
+        PickedAtomNrs.insert(index);
+      }
+    } while (PickedAtomNrs.size() < PointsToPick);
+
+    index = 0; // now go through all and pick those whose from PickedAtomsNr
+    PointsPicked=0;
+    current = PickedAtomNrs.begin();
+    for (LC->n[0] = Nlower[0]; LC->n[0] <= Nupper[0]; LC->n[0]++)
+      for (LC->n[1] = Nlower[1]; LC->n[1] <= Nupper[1]; LC->n[1]++)
+        for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
+          const TesselPointSTLList *List = LC->GetCurrentCell();
+//          Log() << Verbose(2) << "Current cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " with No. " << LC->index << " containing " << List->size() << " points." << endl;
+          if (List != NULL) {
+//            if (List->begin() != List->end())
+//              Log() << Verbose(2) << "Going through candidates ... " << endl;
+//            else
+//              Log() << Verbose(2) << "Cell is empty ... " << endl;
+            for (TesselPointSTLList::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
+              if ((current != PickedAtomNrs.end()) && (*current == index)) {
+                Candidate = (*Runner);
+                DoLog(2) && (Log() << Verbose(2) << "Current picked node is " << (*Runner)->getName() << " with index " << index << "." << endl);
+                x[PointsPicked++] = Candidate->getPosition();    // we have one more atom picked
+                current++;    // next pre-picked atom
+              }
+              index++;  // next atom Nr.
+            }
+//          } else {
+//            Log() << Verbose(2) << "List for this index not allocated!" << endl;
+          }
+        }
+    DoLog(2) && (Log() << Verbose(2) << "The following points were picked: " << endl);
+    for (size_t i=0;i<PointsPicked;i++)
+      DoLog(2) && (Log() << Verbose(2) << x[i] << endl);
+    if (PointsPicked == PointsToPick)  // break out of loop if we have all
+      break;
+  } while(1);
+
+  DoLog(2) && (Log() << Verbose(2) << "End of PickRandomPointSet" << endl);
+};
+
+/** Picks a number of random points from a set of boundary points as a fitting set.
+ * \param *out output stream for debugging
+ * \param *T Tesselation containing boundary points
+ * \param *&x random point set on return (not allocated!)
+ * \param PointsToPick number of points in set to pick
+ */
+void PickRandomPointSet(class Tesselation *T, Vector *&x, size_t PointsToPick)
+{
+  size_t PointsLeft = (size_t) T->PointsOnBoundaryCount;
+  size_t PointsPicked = 0;
+  double value, threshold;
+  PointMap *List = &T->PointsOnBoundary;
+  DoLog(2) && (Log() << Verbose(2) << "Begin of PickRandomPointSet" << endl);
+
+  // allocate array
+  if (x == NULL) {
+    x = new Vector[PointsToPick];
+  } else {
+    DoeLog(2) && (eLog()<< Verbose(2) << "Given pointer to vector array seems already allocated." << endl);
+  }
+
+  RandomNumberGenerator &random = RandomNumberGeneratorFactory::getInstance().makeRandomNumberGenerator("mt19937", "uniform_int");
+  const double rng_min = random.min();
+  const double rng_max = random.max();
+  if (List != NULL)
+    for (PointMap::iterator Runner = List->begin(); Runner != List->end(); Runner++) {
+      threshold = 1. - (double)(PointsToPick - PointsPicked)/(double)PointsLeft;
+      value = (double)random()/(double)(rng_max-rng_min);
+      //Log() << Verbose(3) << "Current node is " << *Runner->second->node << " with " << value << " ... " << threshold << ": ";
+      if (value > threshold) {
+        x[PointsPicked] = (Runner->second->node->getPosition());
+        PointsPicked++;
+        //Log() << Verbose(0) << "IN." << endl;
+      } else {
+        //Log() << Verbose(0) << "OUT." << endl;
+      }
+      PointsLeft--;
+    }
+  DoLog(2) && (Log() << Verbose(2) << "The following points were picked: " << endl);
+  for (size_t i=0;i<PointsPicked;i++)
+    DoLog(3) && (Log() << Verbose(3) << x[i] << endl);
+
+  DoLog(2) && (Log() << Verbose(2) << "End of PickRandomPointSet" << endl);
+};
+
+/** Finds best fitting ellipsoid parameter set in least square sense for a given point set.
+ * \param *out output stream for debugging
+ * \param *T Tesselation containing boundary points
+ * \param *LCList linked cell list of all atoms
+ * \param N number of unique points in ellipsoid fit, must be greater equal 6
+ * \param number of fits (i.e. parameter sets in output file)
+ * \param *filename name for output file
+ */
+void FindDistributionOfEllipsoids(class Tesselation *T, class LinkedCell *LCList, int N, int number, const char *filename)
+{
+  ofstream output;
+  Vector *x = NULL;
+  Vector Center;
+  Vector EllipsoidCenter;
+  double EllipsoidLength[3];
+  double EllipsoidAngle[3];
+  double distance, MaxDistance, MinDistance;
+  DoLog(0) && (Log() << Verbose(0) << "Begin of FindDistributionOfEllipsoids" << endl);
+
+  // construct center of gravity of boundary point set for initial ellipsoid center
+  Center.Zero();
+  for (PointMap::iterator Runner = T->PointsOnBoundary.begin(); Runner != T->PointsOnBoundary.end(); Runner++)
+    Center += (Runner->second->node->getPosition());
+  Center.Scale(1./T->PointsOnBoundaryCount);
+  DoLog(1) && (Log() << Verbose(1) << "Center is at " << Center << "." << endl);
+
+  // Output header
+  output.open(filename, ios::trunc);
+  output << "# Nr.\tCenterX\tCenterY\tCenterZ\ta\tb\tc\tpsi\ttheta\tphi" << endl;
+
+  // loop over desired number of parameter sets
+  for (;number >0;number--) {
+    DoLog(1) && (Log() << Verbose(1) << "Determining data set " << number << " ... " << endl);
+    // pick the point set
+    x = NULL;
+    //PickRandomPointSet(T, LCList, x, N);
+    PickRandomNeighbouredPointSet(T, LCList, x, N);
+
+    // calculate some sensible starting values for parameter fit
+    MaxDistance = 0.;
+    MinDistance = x[0].ScalarProduct(x[0]);
+    for (int i=0;i<N;i++) {
+      distance = x[i].ScalarProduct(x[i]);
+      if (distance > MaxDistance)
+        MaxDistance = distance;
+      if (distance < MinDistance)
+        MinDistance = distance;
+    }
+    //Log() << Verbose(2) << "MinDistance " << MinDistance << ", MaxDistance " << MaxDistance << "." << endl;
+    EllipsoidCenter = Center;  // use Center of Gravity as initial center of ellipsoid
+    for (int i=0;i<3;i++)
+      EllipsoidAngle[i] = 0.;
+    EllipsoidLength[0] = sqrt(MaxDistance);
+    EllipsoidLength[1] = sqrt((MaxDistance+MinDistance)/2.);
+    EllipsoidLength[2] = sqrt(MinDistance);
+
+    // fit the parameters
+    if (FitPointSetToEllipsoid(x, N, &EllipsoidCenter, &EllipsoidLength[0], &EllipsoidAngle[0])) {
+      DoLog(1) && (Log() << Verbose(1) << "Picking succeeded!" << endl);
+      // output obtained parameter set
+      output << number << "\t";
+      for (int i=0;i<3;i++)
+        output << setprecision(9) << EllipsoidCenter[i] << "\t";
+      for (int i=0;i<3;i++)
+        output << setprecision(9) << EllipsoidLength[i] << "\t";
+      for (int i=0;i<3;i++)
+        output << setprecision(9) << EllipsoidAngle[i] << "\t";
+      output << endl;
+    } else { // increase N to pick one more
+      DoLog(1) && (Log() << Verbose(1) << "Picking failed!" << endl);
+      number++;
+    }
+    delete[](x);  // free allocated memory for point set
+  }
+  // close output and finish
+  output.close();
+
+  DoLog(0) && (Log() << Verbose(0) << "End of FindDistributionOfEllipsoids" << endl);
+};
Index: src/Tesselation/ellipsoid.hpp
===================================================================
--- src/Tesselation/ellipsoid.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/ellipsoid.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,36 @@
+/*
+ * ellipsoid.hpp
+ *
+ *  Created on: Jan 20, 2009
+ *      Author: heber
+ */
+
+#ifndef ELLIPSOID_HPP_
+#define ELLIPSOID_HPP_
+
+using namespace std;
+
+/*********************************************** includes ***********************************/
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <gsl/gsl_vector.h>
+
+/****************************************** forward declarations *****************************/
+
+class LinkedCell;
+class Vector;
+
+/********************************************** declarations *******************************/
+
+double SquaredDistanceToEllipsoid(Vector &x, Vector &EllipsoidCenter, double *EllipsoidLength, double *EllipsoidAngle);
+double SumSquaredDistance (const gsl_vector * x, void * params);
+bool FitPointSetToEllipsoid(Vector *set, int N, Vector *EllipsoidCenter, double *EllipsoidLength, double *EllipsoidAngle);
+void PickRandomPointSet(class Tesselation *T, Vector *&x, size_t PointsToPick);
+void PickRandomNeighbouredPointSet(class Tesselation *T, class LinkedCell *LC, Vector *&x, size_t PointsToPick);
+void FindDistributionOfEllipsoids(class Tesselation *T, class LinkedCell *LCList, int N, int number, const char *filename);
+
+#endif /* ELLIPSOID_HPP_ */
Index: src/Tesselation/tesselation.cpp
===================================================================
--- src/Tesselation/tesselation.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/tesselation.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,3863 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * tesselation.cpp
+ *
+ *  Created on: Aug 3, 2009
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <fstream>
+#include <iomanip>
+
+#include "BoundaryPointSet.hpp"
+#include "BoundaryLineSet.hpp"
+#include "BoundaryTriangleSet.hpp"
+#include "BoundaryPolygonSet.hpp"
+#include "CandidateForTesselation.hpp"
+#include "CodePatterns/Assert.hpp"
+#include "CodePatterns/Info.hpp"
+#include "CodePatterns/IteratorAdaptors.hpp"
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+#include "Helpers/helpers.hpp"
+#include "IPointCloud.hpp"
+#include "LinearAlgebra/Exceptions.hpp"
+#include "LinearAlgebra/Line.hpp"
+#include "LinearAlgebra/Plane.hpp"
+#include "LinearAlgebra/Vector.hpp"
+#include "LinearAlgebra/vector_ops.hpp"
+#include "linkedcell.hpp"
+#include "PointCloudAdaptor.hpp"
+#include "tesselation.hpp"
+#include "tesselationhelpers.hpp"
+#include "TesselPoint.hpp"
+#include "triangleintersectionlist.hpp"
+
+class molecule;
+
+const char *TecplotSuffix=".dat";
+const char *Raster3DSuffix=".r3d";
+const char *VRMLSUffix=".wrl";
+
+const double ParallelEpsilon=1e-3;
+const double Tesselation::HULLEPSILON = 1e-9;
+
+/** Constructor of class Tesselation.
+ */
+Tesselation::Tesselation() :
+  PointsOnBoundaryCount(0),
+  LinesOnBoundaryCount(0),
+  TrianglesOnBoundaryCount(0),
+  LastTriangle(NULL),
+  TriangleFilesWritten(0),
+  InternalPointer(PointsOnBoundary.begin())
+{
+  Info FunctionInfo(__func__);
+}
+;
+
+/** Destructor of class Tesselation.
+ * We have to free all points, lines and triangles.
+ */
+Tesselation::~Tesselation()
+{
+  Info FunctionInfo(__func__);
+  DoLog(0) && (Log() << Verbose(0) << "Free'ing TesselStruct ... " << endl);
+  for (TriangleMap::iterator runner = TrianglesOnBoundary.begin(); runner != TrianglesOnBoundary.end(); runner++) {
+    if (runner->second != NULL) {
+      delete (runner->second);
+      runner->second = NULL;
+    } else
+      DoeLog(1) && (eLog() << Verbose(1) << "The triangle " << runner->first << " has already been free'd." << endl);
+  }
+  DoLog(0) && (Log() << Verbose(0) << "This envelope was written to file " << TriangleFilesWritten << " times(s)." << endl);
+}
+
+/** Gueses first starting triangle of the convex envelope.
+ * We guess the starting triangle by taking the smallest distance between two points and looking for a fitting third.
+ * \param *out output stream for debugging
+ * \param PointsOnBoundary set of boundary points defining the convex envelope of the cluster
+ */
+void Tesselation::GuessStartingTriangle()
+{
+  Info FunctionInfo(__func__);
+  // 4b. create a starting triangle
+  // 4b1. create all distances
+  DistanceMultiMap DistanceMMap;
+  double distance, tmp;
+  Vector PlaneVector, TrialVector;
+  PointMap::iterator A, B, C; // three nodes of the first triangle
+  A = PointsOnBoundary.begin(); // the first may be chosen arbitrarily
+
+  // with A chosen, take each pair B,C and sort
+  if (A != PointsOnBoundary.end()) {
+    B = A;
+    B++;
+    for (; B != PointsOnBoundary.end(); B++) {
+      C = B;
+      C++;
+      for (; C != PointsOnBoundary.end(); C++) {
+        tmp = A->second->node->DistanceSquared(B->second->node->getPosition());
+        distance = tmp * tmp;
+        tmp = A->second->node->DistanceSquared(C->second->node->getPosition());
+        distance += tmp * tmp;
+        tmp = B->second->node->DistanceSquared(C->second->node->getPosition());
+        distance += tmp * tmp;
+        DistanceMMap.insert(DistanceMultiMapPair(distance, pair<PointMap::iterator, PointMap::iterator> (B, C)));
+      }
+    }
+  }
+  //    // listing distances
+  //    Log() << Verbose(1) << "Listing DistanceMMap:";
+  //    for(DistanceMultiMap::iterator runner = DistanceMMap.begin(); runner != DistanceMMap.end(); runner++) {
+  //      Log() << Verbose(0) << " " << runner->first << "(" << *runner->second.first->second << ", " << *runner->second.second->second << ")";
+  //    }
+  //    Log() << Verbose(0) << endl;
+  // 4b2. pick three baselines forming a triangle
+  // 1. we take from the smallest sum of squared distance as the base line BC (with peak A) onward as the triangle candidate
+  DistanceMultiMap::iterator baseline = DistanceMMap.begin();
+  for (; baseline != DistanceMMap.end(); baseline++) {
+    // we take from the smallest sum of squared distance as the base line BC (with peak A) onward as the triangle candidate
+    // 2. next, we have to check whether all points reside on only one side of the triangle
+    // 3. construct plane vector
+    PlaneVector = Plane(A->second->node->getPosition(),
+                        baseline->second.first->second->node->getPosition(),
+                        baseline->second.second->second->node->getPosition()).getNormal();
+    DoLog(2) && (Log() << Verbose(2) << "Plane vector of candidate triangle is " << PlaneVector << endl);
+    // 4. loop over all points
+    double sign = 0.;
+    PointMap::iterator checker = PointsOnBoundary.begin();
+    for (; checker != PointsOnBoundary.end(); checker++) {
+      // (neglecting A,B,C)
+      if ((checker == A) || (checker == baseline->second.first) || (checker == baseline->second.second))
+        continue;
+      // 4a. project onto plane vector
+      TrialVector = (checker->second->node->getPosition() - A->second->node->getPosition());
+      distance = TrialVector.ScalarProduct(PlaneVector);
+      if (fabs(distance) < 1e-4) // we need to have a small epsilon around 0 which is still ok
+        continue;
+      DoLog(2) && (Log() << Verbose(2) << "Projection of " << checker->second->node->getName() << " yields distance of " << distance << "." << endl);
+      tmp = distance / fabs(distance);
+      // 4b. Any have different sign to than before? (i.e. would lie outside convex hull with this starting triangle)
+      if ((sign != 0) && (tmp != sign)) {
+        // 4c. If so, break 4. loop and continue with next candidate in 1. loop
+        DoLog(2) && (Log() << Verbose(2) << "Current candidates: " << A->second->node->getName() << "," << baseline->second.first->second->node->getName() << "," << baseline->second.second->second->node->getName() << " leaves " << checker->second->node->getName() << " outside the convex hull." << endl);
+        break;
+      } else { // note the sign for later
+        DoLog(2) && (Log() << Verbose(2) << "Current candidates: " << A->second->node->getName() << "," << baseline->second.first->second->node->getName() << "," << baseline->second.second->second->node->getName() << " leave " << checker->second->node->getName() << " inside the convex hull." << endl);
+        sign = tmp;
+      }
+      // 4d. Check whether the point is inside the triangle (check distance to each node
+      tmp = checker->second->node->DistanceSquared(A->second->node->getPosition());
+      int innerpoint = 0;
+      if ((tmp < A->second->node->DistanceSquared(baseline->second.first->second->node->getPosition())) && (tmp < A->second->node->DistanceSquared(baseline->second.second->second->node->getPosition())))
+        innerpoint++;
+      tmp = checker->second->node->DistanceSquared(baseline->second.first->second->node->getPosition());
+      if ((tmp < baseline->second.first->second->node->DistanceSquared(A->second->node->getPosition())) && (tmp < baseline->second.first->second->node->DistanceSquared(baseline->second.second->second->node->getPosition())))
+        innerpoint++;
+      tmp = checker->second->node->DistanceSquared(baseline->second.second->second->node->getPosition());
+      if ((tmp < baseline->second.second->second->node->DistanceSquared(baseline->second.first->second->node->getPosition())) && (tmp < baseline->second.second->second->node->DistanceSquared(A->second->node->getPosition())))
+        innerpoint++;
+      // 4e. If so, break 4. loop and continue with next candidate in 1. loop
+      if (innerpoint == 3)
+        break;
+    }
+    // 5. come this far, all on same side? Then break 1. loop and construct triangle
+    if (checker == PointsOnBoundary.end()) {
+      DoLog(2) && (Log() << Verbose(2) << "Looks like we have a candidate!" << endl);
+      break;
+    }
+  }
+  if (baseline != DistanceMMap.end()) {
+    BPS[0] = baseline->second.first->second;
+    BPS[1] = baseline->second.second->second;
+    BLS[0] = new class BoundaryLineSet(BPS, LinesOnBoundaryCount);
+    BPS[0] = A->second;
+    BPS[1] = baseline->second.second->second;
+    BLS[1] = new class BoundaryLineSet(BPS, LinesOnBoundaryCount);
+    BPS[0] = baseline->second.first->second;
+    BPS[1] = A->second;
+    BLS[2] = new class BoundaryLineSet(BPS, LinesOnBoundaryCount);
+
+    // 4b3. insert created triangle
+    BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
+    TrianglesOnBoundary.insert(TrianglePair(TrianglesOnBoundaryCount, BTS));
+    TrianglesOnBoundaryCount++;
+    for (int i = 0; i < NDIM; i++) {
+      LinesOnBoundary.insert(LinePair(LinesOnBoundaryCount, BTS->lines[i]));
+      LinesOnBoundaryCount++;
+    }
+
+    DoLog(1) && (Log() << Verbose(1) << "Starting triangle is " << *BTS << "." << endl);
+  } else {
+    DoeLog(0) && (eLog() << Verbose(0) << "No starting triangle found." << endl);
+  }
+}
+;
+
+/** Tesselates the convex envelope of a cluster from a single starting triangle.
+ * The starting triangle is made out of three baselines. Each line in the final tesselated cluster may belong to at most
+ * 2 triangles. Hence, we go through all current lines:
+ * -# if the lines contains to only one triangle
+ * -# We search all points in the boundary
+ *    -# if the triangle is in forward direction of the baseline (at most 90 degrees angle between vector orthogonal to
+ *       baseline in triangle plane pointing out of the triangle and normal vector of new triangle)
+ *    -# if the triangle with the baseline and the current point has the smallest of angles (comparison between normal vectors)
+ *    -# then we have a new triangle, whose baselines we again add (or increase their TriangleCount)
+ * \param *out output stream for debugging
+ * \param *configuration for IsAngstroem
+ * \param *cloud cluster of points
+ */
+void Tesselation::TesselateOnBoundary(IPointCloud & cloud)
+{
+  Info FunctionInfo(__func__);
+  bool flag;
+  PointMap::iterator winner;
+  class BoundaryPointSet *peak = NULL;
+  double SmallestAngle, TempAngle;
+  Vector NormalVector, VirtualNormalVector, CenterVector, TempVector, helper, PropagationVector, *Center = NULL;
+  LineMap::iterator LineChecker[2];
+
+  Center = cloud.GetCenter();
+  // create a first tesselation with the given BoundaryPoints
+  do {
+    flag = false;
+    for (LineMap::iterator baseline = LinesOnBoundary.begin(); baseline != LinesOnBoundary.end(); baseline++)
+      if (baseline->second->triangles.size() == 1) {
+        // 5a. go through each boundary point if not _both_ edges between either endpoint of the current line and this point exist (and belong to 2 triangles)
+        SmallestAngle = M_PI;
+
+        // get peak point with respect to this base line's only triangle
+        BTS = baseline->second->triangles.begin()->second; // there is only one triangle so far
+        DoLog(0) && (Log() << Verbose(0) << "Current baseline is between " << *(baseline->second) << "." << endl);
+        for (int i = 0; i < 3; i++)
+          if ((BTS->endpoints[i] != baseline->second->endpoints[0]) && (BTS->endpoints[i] != baseline->second->endpoints[1]))
+            peak = BTS->endpoints[i];
+        DoLog(1) && (Log() << Verbose(1) << " and has peak " << *peak << "." << endl);
+
+        // prepare some auxiliary vectors
+        Vector BaseLineCenter, BaseLine;
+        BaseLineCenter = 0.5 * ((baseline->second->endpoints[0]->node->getPosition()) +
+                                (baseline->second->endpoints[1]->node->getPosition()));
+        BaseLine = (baseline->second->endpoints[0]->node->getPosition()) - (baseline->second->endpoints[1]->node->getPosition());
+
+        // offset to center of triangle
+        CenterVector.Zero();
+        for (int i = 0; i < 3; i++)
+          CenterVector += BTS->getEndpoint(i);
+        CenterVector.Scale(1. / 3.);
+        DoLog(2) && (Log() << Verbose(2) << "CenterVector of base triangle is " << CenterVector << endl);
+
+        // normal vector of triangle
+        NormalVector = (*Center) - CenterVector;
+        BTS->GetNormalVector(NormalVector);
+        NormalVector = BTS->NormalVector;
+        DoLog(2) && (Log() << Verbose(2) << "NormalVector of base triangle is " << NormalVector << endl);
+
+        // vector in propagation direction (out of triangle)
+        // project center vector onto triangle plane (points from intersection plane-NormalVector to plane-CenterVector intersection)
+        PropagationVector = Plane(BaseLine, NormalVector,0).getNormal();
+        TempVector = CenterVector - (baseline->second->endpoints[0]->node->getPosition()); // TempVector is vector on triangle plane pointing from one baseline egde towards center!
+        //Log() << Verbose(0) << "Projection of propagation onto temp: " << PropagationVector.Projection(&TempVector) << "." << endl;
+        if (PropagationVector.ScalarProduct(TempVector) > 0) // make sure normal propagation vector points outward from baseline
+          PropagationVector.Scale(-1.);
+        DoLog(2) && (Log() << Verbose(2) << "PropagationVector of base triangle is " << PropagationVector << endl);
+        winner = PointsOnBoundary.end();
+
+        // loop over all points and calculate angle between normal vector of new and present triangle
+        for (PointMap::iterator target = PointsOnBoundary.begin(); target != PointsOnBoundary.end(); target++) {
+          if ((target->second != baseline->second->endpoints[0]) && (target->second != baseline->second->endpoints[1])) { // don't take the same endpoints
+            DoLog(1) && (Log() << Verbose(1) << "Target point is " << *(target->second) << ":" << endl);
+
+            // first check direction, so that triangles don't intersect
+            VirtualNormalVector = (target->second->node->getPosition()) - BaseLineCenter;
+            VirtualNormalVector.ProjectOntoPlane(NormalVector);
+            TempAngle = VirtualNormalVector.Angle(PropagationVector);
+            DoLog(2) && (Log() << Verbose(2) << "VirtualNormalVector is " << VirtualNormalVector << " and PropagationVector is " << PropagationVector << "." << endl);
+            if (TempAngle > (M_PI / 2.)) { // no bends bigger than Pi/2 (90 degrees)
+              DoLog(2) && (Log() << Verbose(2) << "Angle on triangle plane between propagation direction and base line to " << *(target->second) << " is " << TempAngle << ", bad direction!" << endl);
+              continue;
+            } else
+              DoLog(2) && (Log() << Verbose(2) << "Angle on triangle plane between propagation direction and base line to " << *(target->second) << " is " << TempAngle << ", good direction!" << endl);
+
+            // check first and second endpoint (if any connecting line goes to target has at least not more than 1 triangle)
+            LineChecker[0] = baseline->second->endpoints[0]->lines.find(target->first);
+            LineChecker[1] = baseline->second->endpoints[1]->lines.find(target->first);
+            if (((LineChecker[0] != baseline->second->endpoints[0]->lines.end()) && (LineChecker[0]->second->triangles.size() == 2))) {
+              DoLog(2) && (Log() << Verbose(2) << *(baseline->second->endpoints[0]) << " has line " << *(LineChecker[0]->second) << " to " << *(target->second) << " as endpoint with " << LineChecker[0]->second->triangles.size() << " triangles." << endl);
+              continue;
+            }
+            if (((LineChecker[1] != baseline->second->endpoints[1]->lines.end()) && (LineChecker[1]->second->triangles.size() == 2))) {
+              DoLog(2) && (Log() << Verbose(2) << *(baseline->second->endpoints[1]) << " has line " << *(LineChecker[1]->second) << " to " << *(target->second) << " as endpoint with " << LineChecker[1]->second->triangles.size() << " triangles." << endl);
+              continue;
+            }
+
+            // check whether the envisaged triangle does not already exist (if both lines exist and have same endpoint)
+            if ((((LineChecker[0] != baseline->second->endpoints[0]->lines.end()) && (LineChecker[1] != baseline->second->endpoints[1]->lines.end()) && (GetCommonEndpoint(LineChecker[0]->second, LineChecker[1]->second) == peak)))) {
+              DoLog(4) && (Log() << Verbose(4) << "Current target is peak!" << endl);
+              continue;
+            }
+
+            // check for linear dependence
+            TempVector = (baseline->second->endpoints[0]->node->getPosition()) - (target->second->node->getPosition());
+            helper = (baseline->second->endpoints[1]->node->getPosition()) - (target->second->node->getPosition());
+            helper.ProjectOntoPlane(TempVector);
+            if (fabs(helper.NormSquared()) < MYEPSILON) {
+              DoLog(2) && (Log() << Verbose(2) << "Chosen set of vectors is linear dependent." << endl);
+              continue;
+            }
+
+            // in case NOT both were found, create virtually this triangle, get its normal vector, calculate angle
+            flag = true;
+            VirtualNormalVector = Plane((baseline->second->endpoints[0]->node->getPosition()),
+                                        (baseline->second->endpoints[1]->node->getPosition()),
+                                        (target->second->node->getPosition())).getNormal();
+            TempVector = (1./3.) * ((baseline->second->endpoints[0]->node->getPosition()) +
+                                    (baseline->second->endpoints[1]->node->getPosition()) +
+                                    (target->second->node->getPosition()));
+            TempVector -= (*Center);
+            // make it always point outward
+            if (VirtualNormalVector.ScalarProduct(TempVector) < 0)
+              VirtualNormalVector.Scale(-1.);
+            // calculate angle
+            TempAngle = NormalVector.Angle(VirtualNormalVector);
+            DoLog(2) && (Log() << Verbose(2) << "NormalVector is " << VirtualNormalVector << " and the angle is " << TempAngle << "." << endl);
+            if ((SmallestAngle - TempAngle) > MYEPSILON) { // set to new possible winner
+              SmallestAngle = TempAngle;
+              winner = target;
+              DoLog(2) && (Log() << Verbose(2) << "New winner " << *winner->second->node << " due to smaller angle between normal vectors." << endl);
+            } else if (fabs(SmallestAngle - TempAngle) < MYEPSILON) { // check the angle to propagation, both possible targets are in one plane! (their normals have same angle)
+              // hence, check the angles to some normal direction from our base line but in this common plane of both targets...
+              helper = (target->second->node->getPosition()) - BaseLineCenter;
+              helper.ProjectOntoPlane(BaseLine);
+              // ...the one with the smaller angle is the better candidate
+              TempVector = (target->second->node->getPosition()) - BaseLineCenter;
+              TempVector.ProjectOntoPlane(VirtualNormalVector);
+              TempAngle = TempVector.Angle(helper);
+              TempVector = (winner->second->node->getPosition()) - BaseLineCenter;
+              TempVector.ProjectOntoPlane(VirtualNormalVector);
+              if (TempAngle < TempVector.Angle(helper)) {
+                TempAngle = NormalVector.Angle(VirtualNormalVector);
+                SmallestAngle = TempAngle;
+                winner = target;
+                DoLog(2) && (Log() << Verbose(2) << "New winner " << *winner->second->node << " due to smaller angle " << TempAngle << " to propagation direction." << endl);
+              } else
+                DoLog(2) && (Log() << Verbose(2) << "Keeping old winner " << *winner->second->node << " due to smaller angle to propagation direction." << endl);
+            } else
+              DoLog(2) && (Log() << Verbose(2) << "Keeping old winner " << *winner->second->node << " due to smaller angle between normal vectors." << endl);
+          }
+        } // end of loop over all boundary points
+
+        // 5b. The point of the above whose triangle has the greatest angle with the triangle the current line belongs to (it only belongs to one, remember!): New triangle
+        if (winner != PointsOnBoundary.end()) {
+          DoLog(0) && (Log() << Verbose(0) << "Winning target point is " << *(winner->second) << " with angle " << SmallestAngle << "." << endl);
+          // create the lins of not yet present
+          BLS[0] = baseline->second;
+          // 5c. add lines to the line set if those were new (not yet part of a triangle), delete lines that belong to two triangles)
+          LineChecker[0] = baseline->second->endpoints[0]->lines.find(winner->first);
+          LineChecker[1] = baseline->second->endpoints[1]->lines.find(winner->first);
+          if (LineChecker[0] == baseline->second->endpoints[0]->lines.end()) { // create
+            BPS[0] = baseline->second->endpoints[0];
+            BPS[1] = winner->second;
+            BLS[1] = new class BoundaryLineSet(BPS, LinesOnBoundaryCount);
+            LinesOnBoundary.insert(LinePair(LinesOnBoundaryCount, BLS[1]));
+            LinesOnBoundaryCount++;
+          } else
+            BLS[1] = LineChecker[0]->second;
+          if (LineChecker[1] == baseline->second->endpoints[1]->lines.end()) { // create
+            BPS[0] = baseline->second->endpoints[1];
+            BPS[1] = winner->second;
+            BLS[2] = new class BoundaryLineSet(BPS, LinesOnBoundaryCount);
+            LinesOnBoundary.insert(LinePair(LinesOnBoundaryCount, BLS[2]));
+            LinesOnBoundaryCount++;
+          } else
+            BLS[2] = LineChecker[1]->second;
+          BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
+          BTS->GetCenter(helper);
+          helper -= (*Center);
+          helper *= -1;
+          BTS->GetNormalVector(helper);
+          TrianglesOnBoundary.insert(TrianglePair(TrianglesOnBoundaryCount, BTS));
+          TrianglesOnBoundaryCount++;
+        } else {
+          DoeLog(2) && (eLog() << Verbose(2) << "I could not determine a winner for this baseline " << *(baseline->second) << "." << endl);
+        }
+
+        // 5d. If the set of lines is not yet empty, go to 5. and continue
+      } else
+        DoLog(0) && (Log() << Verbose(0) << "Baseline candidate " << *(baseline->second) << " has a triangle count of " << baseline->second->triangles.size() << "." << endl);
+  } while (flag);
+
+  // exit
+  delete (Center);
+}
+;
+
+/** Inserts all points outside of the tesselated surface into it by adding new triangles.
+ * \param *out output stream for debugging
+ * \param *cloud cluster of points
+ * \param *LC LinkedCell structure to find nearest point quickly
+ * \return true - all straddling points insert, false - something went wrong
+ */
+bool Tesselation::InsertStraddlingPoints(IPointCloud & cloud, const LinkedCell *LC)
+{
+  Info FunctionInfo(__func__);
+  Vector Intersection, Normal;
+  TesselPoint *Walker = NULL;
+  Vector *Center = cloud.GetCenter();
+  TriangleList *triangles = NULL;
+  bool AddFlag = false;
+  LinkedCell *BoundaryPoints = NULL;
+  bool SuccessFlag = true;
+
+  cloud.GoToFirst();
+  PointCloudAdaptor< Tesselation, MapValueIterator<Tesselation::iterator> > newcloud(this, cloud.GetName());
+  BoundaryPoints = new LinkedCell(newcloud, 5.);
+  while (!cloud.IsEnd()) { // we only have to go once through all points, as boundary can become only bigger
+    if (AddFlag) {
+      delete (BoundaryPoints);
+      BoundaryPoints = new LinkedCell(newcloud, 5.);
+      AddFlag = false;
+    }
+    Walker = cloud.GetPoint();
+    DoLog(0) && (Log() << Verbose(0) << "Current point is " << *Walker << "." << endl);
+    // get the next triangle
+    triangles = FindClosestTrianglesToVector(Walker->getPosition(), BoundaryPoints);
+    if (triangles != NULL)
+      BTS = triangles->front();
+    else
+      BTS = NULL;
+    delete triangles;
+    if ((BTS == NULL) || (BTS->ContainsBoundaryPoint(Walker))) {
+      DoLog(0) && (Log() << Verbose(0) << "No triangles found, probably a tesselation point itself." << endl);
+      cloud.GoToNext();
+      continue;
+    } else {
+    }
+    DoLog(0) && (Log() << Verbose(0) << "Closest triangle is " << *BTS << "." << endl);
+    // get the intersection point
+    if (BTS->GetIntersectionInsideTriangle(*Center, Walker->getPosition(), Intersection)) {
+      DoLog(0) && (Log() << Verbose(0) << "We have an intersection at " << Intersection << "." << endl);
+      // we have the intersection, check whether in- or outside of boundary
+      if ((Center->DistanceSquared(Walker->getPosition()) - Center->DistanceSquared(Intersection)) < -MYEPSILON) {
+        // inside, next!
+        DoLog(0) && (Log() << Verbose(0) << *Walker << " is inside wrt triangle " << *BTS << "." << endl);
+      } else {
+        // outside!
+        DoLog(0) && (Log() << Verbose(0) << *Walker << " is outside wrt triangle " << *BTS << "." << endl);
+        class BoundaryLineSet *OldLines[3], *NewLines[3];
+        class BoundaryPointSet *OldPoints[3], *NewPoint;
+        // store the three old lines and old points
+        for (int i = 0; i < 3; i++) {
+          OldLines[i] = BTS->lines[i];
+          OldPoints[i] = BTS->endpoints[i];
+        }
+        Normal = BTS->NormalVector;
+        // add Walker to boundary points
+        DoLog(0) && (Log() << Verbose(0) << "Adding " << *Walker << " to BoundaryPoints." << endl);
+        AddFlag = true;
+        if (AddBoundaryPoint(Walker, 0))
+          NewPoint = BPS[0];
+        else
+          continue;
+        // remove triangle
+        DoLog(0) && (Log() << Verbose(0) << "Erasing triangle " << *BTS << "." << endl);
+        TrianglesOnBoundary.erase(BTS->Nr);
+        delete (BTS);
+        // create three new boundary lines
+        for (int i = 0; i < 3; i++) {
+          BPS[0] = NewPoint;
+          BPS[1] = OldPoints[i];
+          NewLines[i] = new class BoundaryLineSet(BPS, LinesOnBoundaryCount);
+          DoLog(1) && (Log() << Verbose(1) << "Creating new line " << *NewLines[i] << "." << endl);
+          LinesOnBoundary.insert(LinePair(LinesOnBoundaryCount, NewLines[i])); // no need for check for unique insertion as BPS[0] is definitely a new one
+          LinesOnBoundaryCount++;
+        }
+        // create three new triangle with new point
+        for (int i = 0; i < 3; i++) { // find all baselines
+          BLS[0] = OldLines[i];
+          int n = 1;
+          for (int j = 0; j < 3; j++) {
+            if (NewLines[j]->IsConnectedTo(BLS[0])) {
+              if (n > 2) {
+                DoeLog(2) && (eLog() << Verbose(2) << BLS[0] << " connects to all of the new lines?!" << endl);
+                return false;
+              } else
+                BLS[n++] = NewLines[j];
+            }
+          }
+          // create the triangle
+          BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
+          Normal.Scale(-1.);
+          BTS->GetNormalVector(Normal);
+          Normal.Scale(-1.);
+          DoLog(0) && (Log() << Verbose(0) << "Created new triangle " << *BTS << "." << endl);
+          TrianglesOnBoundary.insert(TrianglePair(TrianglesOnBoundaryCount, BTS));
+          TrianglesOnBoundaryCount++;
+        }
+      }
+    } else { // something is wrong with FindClosestTriangleToPoint!
+      DoeLog(1) && (eLog() << Verbose(1) << "The closest triangle did not produce an intersection!" << endl);
+      SuccessFlag = false;
+      break;
+    }
+    cloud.GoToNext();
+  }
+
+  // exit
+  delete (Center);
+  delete (BoundaryPoints);
+  return SuccessFlag;
+}
+;
+
+/** Adds a point to the tesselation::PointsOnBoundary list.
+ * \param *Walker point to add
+ * \param n TesselStruct::BPS index to put pointer into
+ * \return true - new point was added, false - point already present
+ */
+bool Tesselation::AddBoundaryPoint(TesselPoint * Walker, const int n)
+{
+  Info FunctionInfo(__func__);
+  PointTestPair InsertUnique;
+  BPS[n] = new class BoundaryPointSet(Walker);
+  InsertUnique = PointsOnBoundary.insert(PointPair(Walker->getNr(), BPS[n]));
+  if (InsertUnique.second) { // if new point was not present before, increase counter
+    PointsOnBoundaryCount++;
+    return true;
+  } else {
+    delete (BPS[n]);
+    BPS[n] = InsertUnique.first->second;
+    return false;
+  }
+}
+;
+
+/** Adds point to Tesselation::PointsOnBoundary if not yet present.
+ * Tesselation::TPS is set to either this new BoundaryPointSet or to the existing one of not unique.
+ * @param Candidate point to add
+ * @param n index for this point in Tesselation::TPS array
+ */
+void Tesselation::AddTesselationPoint(TesselPoint* Candidate, const int n)
+{
+  Info FunctionInfo(__func__);
+  PointTestPair InsertUnique;
+  TPS[n] = new class BoundaryPointSet(Candidate);
+  InsertUnique = PointsOnBoundary.insert(PointPair(Candidate->getNr(), TPS[n]));
+  if (InsertUnique.second) { // if new point was not present before, increase counter
+    PointsOnBoundaryCount++;
+  } else {
+    delete TPS[n];
+    DoLog(0) && (Log() << Verbose(0) << "Node " << *((InsertUnique.first)->second->node) << " is already present in PointsOnBoundary." << endl);
+    TPS[n] = (InsertUnique.first)->second;
+  }
+}
+;
+
+/** Sets point to a present Tesselation::PointsOnBoundary.
+ * Tesselation::TPS is set to the existing one or NULL if not found.
+ * @param Candidate point to set to
+ * @param n index for this point in Tesselation::TPS array
+ */
+void Tesselation::SetTesselationPoint(TesselPoint* Candidate, const int n) const
+{
+  Info FunctionInfo(__func__);
+  PointMap::const_iterator FindPoint = PointsOnBoundary.find(Candidate->getNr());
+  if (FindPoint != PointsOnBoundary.end())
+    TPS[n] = FindPoint->second;
+  else
+    TPS[n] = NULL;
+}
+;
+
+/** Function tries to add line from current Points in BPS to BoundaryLineSet.
+ * If successful it raises the line count and inserts the new line into the BLS,
+ * if unsuccessful, it writes the line which had been present into the BLS, deleting the new constructed one.
+ * @param *OptCenter desired OptCenter if there are more than one candidate line
+ * @param *candidate third point of the triangle to be, for checking between multiple open line candidates
+ * @param *a first endpoint
+ * @param *b second endpoint
+ * @param n index of Tesselation::BLS giving the line with both endpoints
+ */
+void Tesselation::AddTesselationLine(const Vector * const OptCenter, const BoundaryPointSet * const candidate, class BoundaryPointSet *a, class BoundaryPointSet *b, const int n)
+{
+  bool insertNewLine = true;
+  LineMap::iterator FindLine = a->lines.find(b->node->getNr());
+  BoundaryLineSet *WinningLine = NULL;
+  if (FindLine != a->lines.end()) {
+    DoLog(1) && (Log() << Verbose(1) << "INFO: There is at least one line between " << *a << " and " << *b << ": " << *(FindLine->second) << "." << endl);
+
+    pair<LineMap::iterator, LineMap::iterator> FindPair;
+    FindPair = a->lines.equal_range(b->node->getNr());
+
+    for (FindLine = FindPair.first; (FindLine != FindPair.second) && (insertNewLine); FindLine++) {
+      DoLog(1) && (Log() << Verbose(1) << "INFO: Checking line " << *(FindLine->second) << " ..." << endl);
+      // If there is a line with less than two attached triangles, we don't need a new line.
+      if (FindLine->second->triangles.size() == 1) {
+        CandidateMap::iterator Finder = OpenLines.find(FindLine->second);
+        if (!Finder->second->pointlist.empty())
+          DoLog(1) && (Log() << Verbose(1) << "INFO: line " << *(FindLine->second) << " is open with candidate " << **(Finder->second->pointlist.begin()) << "." << endl);
+        else
+          DoLog(1) && (Log() << Verbose(1) << "INFO: line " << *(FindLine->second) << " is open with no candidate." << endl);
+        // get open line
+        for (TesselPointList::const_iterator CandidateChecker = Finder->second->pointlist.begin(); CandidateChecker != Finder->second->pointlist.end(); ++CandidateChecker) {
+          if ((*(CandidateChecker) == candidate->node) && (OptCenter == NULL || OptCenter->DistanceSquared(Finder->second->OptCenter) < MYEPSILON )) { // stop searching if candidate matches
+            DoLog(1) && (Log() << Verbose(1) << "ACCEPT: Candidate " << *(*CandidateChecker) << " has the right center " << Finder->second->OptCenter << "." << endl);
+            insertNewLine = false;
+            WinningLine = FindLine->second;
+            break;
+          } else {
+            DoLog(1) && (Log() << Verbose(1) << "REJECT: Candidate " << *(*CandidateChecker) << "'s center " << Finder->second->OptCenter << " does not match desired on " << *OptCenter << "." << endl);
+          }
+        }
+      }
+    }
+  }
+
+  if (insertNewLine) {
+    AddNewTesselationTriangleLine(a, b, n);
+  } else {
+    AddExistingTesselationTriangleLine(WinningLine, n);
+  }
+}
+;
+
+/**
+ * Adds lines from each of the current points in the BPS to BoundaryLineSet.
+ * Raises the line count and inserts the new line into the BLS.
+ *
+ * @param *a first endpoint
+ * @param *b second endpoint
+ * @param n index of Tesselation::BLS giving the line with both endpoints
+ */
+void Tesselation::AddNewTesselationTriangleLine(class BoundaryPointSet *a, class BoundaryPointSet *b, const int n)
+{
+  Info FunctionInfo(__func__);
+  DoLog(0) && (Log() << Verbose(0) << "Adding open line [" << LinesOnBoundaryCount << "|" << *(a->node) << " and " << *(b->node) << "." << endl);
+  BPS[0] = a;
+  BPS[1] = b;
+  BLS[n] = new class BoundaryLineSet(BPS, LinesOnBoundaryCount); // this also adds the line to the local maps
+  // add line to global map
+  LinesOnBoundary.insert(LinePair(LinesOnBoundaryCount, BLS[n]));
+  // increase counter
+  LinesOnBoundaryCount++;
+  // also add to open lines
+  CandidateForTesselation *CFT = new CandidateForTesselation(BLS[n]);
+  OpenLines.insert(pair<BoundaryLineSet *, CandidateForTesselation *> (BLS[n], CFT));
+}
+;
+
+/** Uses an existing line for a new triangle.
+ * Sets Tesselation::BLS[\a n] and removes the lines from Tesselation::OpenLines.
+ * \param *FindLine the line to add
+ * \param n index of the line to set in Tesselation::BLS
+ */
+void Tesselation::AddExistingTesselationTriangleLine(class BoundaryLineSet *Line, int n)
+{
+  Info FunctionInfo(__func__);
+  DoLog(0) && (Log() << Verbose(0) << "Using existing line " << *Line << endl);
+
+  // set endpoints and line
+  BPS[0] = Line->endpoints[0];
+  BPS[1] = Line->endpoints[1];
+  BLS[n] = Line;
+  // remove existing line from OpenLines
+  CandidateMap::iterator CandidateLine = OpenLines.find(BLS[n]);
+  if (CandidateLine != OpenLines.end()) {
+    DoLog(1) && (Log() << Verbose(1) << " Removing line from OpenLines." << endl);
+    delete (CandidateLine->second);
+    OpenLines.erase(CandidateLine);
+  } else {
+    DoeLog(1) && (eLog() << Verbose(1) << "Line exists and is attached to less than two triangles, but not in OpenLines!" << endl);
+  }
+}
+;
+
+/** Function adds triangle to global list.
+ * Furthermore, the triangle receives the next free id and id counter \a TrianglesOnBoundaryCount is increased.
+ */
+void Tesselation::AddTesselationTriangle()
+{
+  Info FunctionInfo(__func__);
+  DoLog(1) && (Log() << Verbose(1) << "Adding triangle to global TrianglesOnBoundary map." << endl);
+
+  // add triangle to global map
+  TrianglesOnBoundary.insert(TrianglePair(TrianglesOnBoundaryCount, BTS));
+  TrianglesOnBoundaryCount++;
+
+  // set as last new triangle
+  LastTriangle = BTS;
+
+  // NOTE: add triangle to local maps is done in constructor of BoundaryTriangleSet
+}
+;
+
+/** Function adds triangle to global list.
+ * Furthermore, the triangle number is set to \a Nr.
+ * \param getNr() triangle number
+ */
+void Tesselation::AddTesselationTriangle(const int nr)
+{
+  Info FunctionInfo(__func__);
+  DoLog(0) && (Log() << Verbose(0) << "Adding triangle to global TrianglesOnBoundary map." << endl);
+
+  // add triangle to global map
+  TrianglesOnBoundary.insert(TrianglePair(nr, BTS));
+
+  // set as last new triangle
+  LastTriangle = BTS;
+
+  // NOTE: add triangle to local maps is done in constructor of BoundaryTriangleSet
+}
+;
+
+/** Removes a triangle from the tesselation.
+ * Removes itself from the TriangleMap's of its lines, calls for them RemoveTriangleLine() if they are no more connected.
+ * Removes itself from memory.
+ * \param *triangle to remove
+ */
+void Tesselation::RemoveTesselationTriangle(class BoundaryTriangleSet *triangle)
+{
+  Info FunctionInfo(__func__);
+  if (triangle == NULL)
+    return;
+  for (int i = 0; i < 3; i++) {
+    if (triangle->lines[i] != NULL) {
+      DoLog(0) && (Log() << Verbose(0) << "Removing triangle Nr." << triangle->Nr << " in line " << *triangle->lines[i] << "." << endl);
+      triangle->lines[i]->triangles.erase(triangle->Nr);
+      if (triangle->lines[i]->triangles.empty()) {
+        DoLog(0) && (Log() << Verbose(0) << *triangle->lines[i] << " is no more attached to any triangle, erasing." << endl);
+        RemoveTesselationLine(triangle->lines[i]);
+      } else {
+        DoLog(0) && (Log() << Verbose(0) << *triangle->lines[i] << " is still attached to another triangle: " << endl);
+        OpenLines.insert(pair<BoundaryLineSet *, CandidateForTesselation *> (triangle->lines[i], NULL));
+        for (TriangleMap::iterator TriangleRunner = triangle->lines[i]->triangles.begin(); TriangleRunner != triangle->lines[i]->triangles.end(); TriangleRunner++)
+          DoLog(0) && (Log() << Verbose(0) << "\t[" << (TriangleRunner->second)->Nr << "|" << *((TriangleRunner->second)->endpoints[0]) << ", " << *((TriangleRunner->second)->endpoints[1]) << ", " << *((TriangleRunner->second)->endpoints[2]) << "] \t");
+        DoLog(0) && (Log() << Verbose(0) << endl);
+        //        for (int j=0;j<2;j++) {
+        //          Log() << Verbose(0) << "Lines of endpoint " << *(triangle->lines[i]->endpoints[j]) << ": ";
+        //          for(LineMap::iterator LineRunner = triangle->lines[i]->endpoints[j]->lines.begin(); LineRunner != triangle->lines[i]->endpoints[j]->lines.end(); LineRunner++)
+        //            Log() << Verbose(0) << "[" << *(LineRunner->second) << "] \t";
+        //          Log() << Verbose(0) << endl;
+        //        }
+      }
+      triangle->lines[i] = NULL; // free'd or not: disconnect
+    } else
+      DoeLog(1) && (eLog() << Verbose(1) << "This line " << i << " has already been free'd." << endl);
+  }
+
+  if (TrianglesOnBoundary.erase(triangle->Nr))
+    DoLog(0) && (Log() << Verbose(0) << "Removing triangle Nr. " << triangle->Nr << "." << endl);
+  delete (triangle);
+}
+;
+
+/** Removes a line from the tesselation.
+ * Removes itself from each endpoints' LineMap, then removes itself from global LinesOnBoundary list and free's the line.
+ * \param *line line to remove
+ */
+void Tesselation::RemoveTesselationLine(class BoundaryLineSet *line)
+{
+  Info FunctionInfo(__func__);
+  int Numbers[2];
+
+  if (line == NULL)
+    return;
+  // get other endpoint number for finding copies of same line
+  if (line->endpoints[1] != NULL)
+    Numbers[0] = line->endpoints[1]->Nr;
+  else
+    Numbers[0] = -1;
+  if (line->endpoints[0] != NULL)
+    Numbers[1] = line->endpoints[0]->Nr;
+  else
+    Numbers[1] = -1;
+
+  for (int i = 0; i < 2; i++) {
+    if (line->endpoints[i] != NULL) {
+      if (Numbers[i] != -1) { // as there may be multiple lines with same endpoints, we have to go through each and find in the endpoint's line list this line set
+        pair<LineMap::iterator, LineMap::iterator> erasor = line->endpoints[i]->lines.equal_range(Numbers[i]);
+        for (LineMap::iterator Runner = erasor.first; Runner != erasor.second; Runner++)
+          if ((*Runner).second == line) {
+            DoLog(0) && (Log() << Verbose(0) << "Removing Line Nr. " << line->Nr << " in boundary point " << *line->endpoints[i] << "." << endl);
+            line->endpoints[i]->lines.erase(Runner);
+            break;
+          }
+      } else { // there's just a single line left
+        if (line->endpoints[i]->lines.erase(line->Nr))
+          DoLog(0) && (Log() << Verbose(0) << "Removing Line Nr. " << line->Nr << " in boundary point " << *line->endpoints[i] << "." << endl);
+      }
+      if (line->endpoints[i]->lines.empty()) {
+        DoLog(0) && (Log() << Verbose(0) << *line->endpoints[i] << " has no more lines it's attached to, erasing." << endl);
+        RemoveTesselationPoint(line->endpoints[i]);
+      } else {
+        DoLog(0) && (Log() << Verbose(0) << *line->endpoints[i] << " has still lines it's attached to: ");
+        for (LineMap::iterator LineRunner = line->endpoints[i]->lines.begin(); LineRunner != line->endpoints[i]->lines.end(); LineRunner++)
+          DoLog(0) && (Log() << Verbose(0) << "[" << *(LineRunner->second) << "] \t");
+        DoLog(0) && (Log() << Verbose(0) << endl);
+      }
+      line->endpoints[i] = NULL; // free'd or not: disconnect
+    } else
+      DoeLog(1) && (eLog() << Verbose(1) << "Endpoint " << i << " has already been free'd." << endl);
+  }
+  if (!line->triangles.empty())
+    DoeLog(2) && (eLog() << Verbose(2) << "Memory Leak! I " << *line << " am still connected to some triangles." << endl);
+
+  if (LinesOnBoundary.erase(line->Nr))
+    DoLog(0) && (Log() << Verbose(0) << "Removing line Nr. " << line->Nr << "." << endl);
+  delete (line);
+}
+;
+
+/** Removes a point from the tesselation.
+ * Checks whether there are still lines connected, removes from global PointsOnBoundary list, then free's the point.
+ * \note If a point should be removed, while keep the tesselated surface intact (i.e. closed), use RemovePointFromTesselatedSurface()
+ * \param *point point to remove
+ */
+void Tesselation::RemoveTesselationPoint(class BoundaryPointSet *point)
+{
+  Info FunctionInfo(__func__);
+  if (point == NULL)
+    return;
+  if (PointsOnBoundary.erase(point->Nr))
+    DoLog(0) && (Log() << Verbose(0) << "Removing point Nr. " << point->Nr << "." << endl);
+  delete (point);
+}
+;
+
+/** Checks validity of a given sphere of a candidate line.
+ * \sa CandidateForTesselation::CheckValidity(), which is more evolved.
+ * We check CandidateForTesselation::OtherOptCenter
+ * \param &CandidateLine contains other degenerated candidates which we have to subtract as well
+ * \param RADIUS radius of sphere
+ * \param *LC LinkedCell structure with other atoms
+ * \return true - candidate triangle is degenerated, false - candidate triangle is not degenerated
+ */
+bool Tesselation::CheckDegeneracy(CandidateForTesselation &CandidateLine, const double RADIUS, const LinkedCell *LC) const
+{
+  Info FunctionInfo(__func__);
+
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Checking whether sphere contains no others points ..." << endl);
+  bool flag = true;
+
+  DoLog(1) && (Log() << Verbose(1) << "Check by: draw sphere {" << CandidateLine.OtherOptCenter[0] << " " << CandidateLine.OtherOptCenter[1] << " " << CandidateLine.OtherOptCenter[2] << "} radius " << RADIUS << " resolution 30" << endl);
+  // get all points inside the sphere
+  TesselPointList *ListofPoints = LC->GetPointsInsideSphere(RADIUS, &CandidateLine.OtherOptCenter);
+
+  DoLog(1) && (Log() << Verbose(1) << "The following atoms are inside sphere at " << CandidateLine.OtherOptCenter << ":" << endl);
+  for (TesselPointList::const_iterator Runner = ListofPoints->begin(); Runner != ListofPoints->end(); ++Runner)
+    DoLog(1) && (Log() << Verbose(1) << "  " << *(*Runner) << " with distance " << (*Runner)->distance(CandidateLine.OtherOptCenter) << "." << endl);
+
+  // remove triangles's endpoints
+  for (int i = 0; i < 2; i++)
+    ListofPoints->remove(CandidateLine.BaseLine->endpoints[i]->node);
+
+  // remove other candidates
+  for (TesselPointList::const_iterator Runner = CandidateLine.pointlist.begin(); Runner != CandidateLine.pointlist.end(); ++Runner)
+    ListofPoints->remove(*Runner);
+
+  // check for other points
+  if (!ListofPoints->empty()) {
+    DoLog(1) && (Log() << Verbose(1) << "CheckDegeneracy: There are still " << ListofPoints->size() << " points inside the sphere." << endl);
+    flag = false;
+    DoLog(1) && (Log() << Verbose(1) << "External atoms inside of sphere at " << CandidateLine.OtherOptCenter << ":" << endl);
+    for (TesselPointList::const_iterator Runner = ListofPoints->begin(); Runner != ListofPoints->end(); ++Runner)
+      DoLog(1) && (Log() << Verbose(1) << "  " << *(*Runner) << " with distance " << (*Runner)->distance(CandidateLine.OtherOptCenter) << "." << endl);
+  }
+  delete (ListofPoints);
+
+  return flag;
+}
+;
+
+/** Checks whether the triangle consisting of the three points is already present.
+ * Searches for the points in Tesselation::PointsOnBoundary and checks their
+ * lines. If any of the three edges already has two triangles attached, false is
+ * returned.
+ * \param *out output stream for debugging
+ * \param *Candidates endpoints of the triangle candidate
+ * \return integer 0 if no triangle exists, 1 if one triangle exists, 2 if two
+ *                 triangles exist which is the maximum for three points
+ */
+int Tesselation::CheckPresenceOfTriangle(TesselPoint *Candidates[3]) const
+{
+  Info FunctionInfo(__func__);
+  int adjacentTriangleCount = 0;
+  class BoundaryPointSet *Points[3];
+
+  // builds a triangle point set (Points) of the end points
+  for (int i = 0; i < 3; i++) {
+    PointMap::const_iterator FindPoint = PointsOnBoundary.find(Candidates[i]->getNr());
+    if (FindPoint != PointsOnBoundary.end()) {
+      Points[i] = FindPoint->second;
+    } else {
+      Points[i] = NULL;
+    }
+  }
+
+  // checks lines between the points in the Points for their adjacent triangles
+  for (int i = 0; i < 3; i++) {
+    if (Points[i] != NULL) {
+      for (int j = i; j < 3; j++) {
+        if (Points[j] != NULL) {
+          LineMap::const_iterator FindLine = Points[i]->lines.find(Points[j]->node->getNr());
+          for (; (FindLine != Points[i]->lines.end()) && (FindLine->first == Points[j]->node->getNr()); FindLine++) {
+            TriangleMap *triangles = &FindLine->second->triangles;
+            DoLog(1) && (Log() << Verbose(1) << "Current line is " << FindLine->first << ": " << *(FindLine->second) << " with triangles " << triangles << "." << endl);
+            for (TriangleMap::const_iterator FindTriangle = triangles->begin(); FindTriangle != triangles->end(); FindTriangle++) {
+              if (FindTriangle->second->IsPresentTupel(Points)) {
+                adjacentTriangleCount++;
+              }
+            }
+            DoLog(1) && (Log() << Verbose(1) << "end." << endl);
+          }
+          // Only one of the triangle lines must be considered for the triangle count.
+          //Log() << Verbose(0) << "Found " << adjacentTriangleCount << " adjacent triangles for the point set." << endl;
+          //return adjacentTriangleCount;
+        }
+      }
+    }
+  }
+
+  DoLog(0) && (Log() << Verbose(0) << "Found " << adjacentTriangleCount << " adjacent triangles for the point set." << endl);
+  return adjacentTriangleCount;
+}
+;
+
+/** Checks whether the triangle consisting of the three points is already present.
+ * Searches for the points in Tesselation::PointsOnBoundary and checks their
+ * lines. If any of the three edges already has two triangles attached, false is
+ * returned.
+ * \param *out output stream for debugging
+ * \param *Candidates endpoints of the triangle candidate
+ * \return NULL - none found or pointer to triangle
+ */
+class BoundaryTriangleSet * Tesselation::GetPresentTriangle(TesselPoint *Candidates[3])
+{
+  Info FunctionInfo(__func__);
+  class BoundaryTriangleSet *triangle = NULL;
+  class BoundaryPointSet *Points[3];
+
+  // builds a triangle point set (Points) of the end points
+  for (int i = 0; i < 3; i++) {
+    PointMap::iterator FindPoint = PointsOnBoundary.find(Candidates[i]->getNr());
+    if (FindPoint != PointsOnBoundary.end()) {
+      Points[i] = FindPoint->second;
+    } else {
+      Points[i] = NULL;
+    }
+  }
+
+  // checks lines between the points in the Points for their adjacent triangles
+  for (int i = 0; i < 3; i++) {
+    if (Points[i] != NULL) {
+      for (int j = i; j < 3; j++) {
+        if (Points[j] != NULL) {
+          LineMap::iterator FindLine = Points[i]->lines.find(Points[j]->node->getNr());
+          for (; (FindLine != Points[i]->lines.end()) && (FindLine->first == Points[j]->node->getNr()); FindLine++) {
+            TriangleMap *triangles = &FindLine->second->triangles;
+            for (TriangleMap::iterator FindTriangle = triangles->begin(); FindTriangle != triangles->end(); FindTriangle++) {
+              if (FindTriangle->second->IsPresentTupel(Points)) {
+                if ((triangle == NULL) || (triangle->Nr > FindTriangle->second->Nr))
+                  triangle = FindTriangle->second;
+              }
+            }
+          }
+          // Only one of the triangle lines must be considered for the triangle count.
+          //Log() << Verbose(0) << "Found " << adjacentTriangleCount << " adjacent triangles for the point set." << endl;
+          //return adjacentTriangleCount;
+        }
+      }
+    }
+  }
+
+  return triangle;
+}
+;
+
+/** Finds the starting triangle for FindNonConvexBorder().
+ * Looks at the outermost point per axis, then FindSecondPointForTesselation()
+ * for the second and FindNextSuitablePointViaAngleOfSphere() for the third
+ * point are called.
+ * \param *out output stream for debugging
+ * \param RADIUS radius of virtual rolling sphere
+ * \param *LC LinkedCell structure with neighbouring TesselPoint's
+ * \return true - a starting triangle has been created, false - no valid triple of points found
+ */
+bool Tesselation::FindStartingTriangle(const double RADIUS, const LinkedCell *LC)
+{
+  Info FunctionInfo(__func__);
+  int i = 0;
+  TesselPoint* MaxPoint[NDIM];
+  TesselPoint* Temporary;
+  double maxCoordinate[NDIM];
+  BoundaryLineSet *BaseLine = NULL;
+  Vector helper;
+  Vector Chord;
+  Vector SearchDirection;
+  Vector CircleCenter; // center of the circle, i.e. of the band of sphere's centers
+  Vector CirclePlaneNormal; // normal vector defining the plane this circle lives in
+  Vector SphereCenter;
+  Vector NormalVector;
+
+  NormalVector.Zero();
+
+  for (i = 0; i < 3; i++) {
+    MaxPoint[i] = NULL;
+    maxCoordinate[i] = -1;
+  }
+
+  // 1. searching topmost point with respect to each axis
+  for (int i = 0; i < NDIM; i++) { // each axis
+    LC->n[i] = LC->N[i] - 1; // current axis is topmost cell
+    const int map[NDIM] = {i, (i + 1) % NDIM, (i + 2) % NDIM};
+    for (LC->n[map[1]] = 0; LC->n[map[1]] < LC->N[map[1]]; LC->n[map[1]]++)
+      for (LC->n[map[2]] = 0; LC->n[map[2]] < LC->N[map[2]]; LC->n[map[2]]++) {
+        const TesselPointSTLList *List = LC->GetCurrentCell();
+        //Log() << Verbose(1) << "Current cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " with No. " << LC->index << "." << endl;
+        if (List != NULL) {
+          for (TesselPointSTLList::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
+            if ((*Runner)->at(map[0]) > maxCoordinate[map[0]]) {
+              DoLog(1) && (Log() << Verbose(1) << "New maximal for axis " << map[0] << " node is " << *(*Runner) << " at " << (*Runner)->getPosition() << "." << endl);
+              maxCoordinate[map[0]] = (*Runner)->at(map[0]);
+              MaxPoint[map[0]] = (*Runner);
+            }
+          }
+        } else {
+          DoeLog(1) && (eLog() << Verbose(1) << "The current cell " << LC->n[0] << "," << LC->n[1] << "," << LC->n[2] << " is invalid!" << endl);
+        }
+      }
+  }
+
+  DoLog(1) && (Log() << Verbose(1) << "Found maximum coordinates: ");
+  for (int i = 0; i < NDIM; i++)
+    DoLog(0) && (Log() << Verbose(0) << i << ": " << *MaxPoint[i] << "\t");
+  DoLog(0) && (Log() << Verbose(0) << endl);
+
+  BTS = NULL;
+  for (int k = 0; k < NDIM; k++) {
+    NormalVector.Zero();
+    NormalVector[k] = 1.;
+    BaseLine = new BoundaryLineSet();
+    BaseLine->endpoints[0] = new BoundaryPointSet(MaxPoint[k]);
+    DoLog(0) && (Log() << Verbose(0) << "Coordinates of start node at " << *BaseLine->endpoints[0]->node << "." << endl);
+
+    double ShortestAngle;
+    ShortestAngle = 999999.; // This will contain the angle, which will be always positive (when looking for second point), when looking for third point this will be the quadrant.
+
+    Temporary = NULL;
+    FindSecondPointForTesselation(BaseLine->endpoints[0]->node, NormalVector, Temporary, &ShortestAngle, RADIUS, LC); // we give same point as next candidate as its bonds are looked into in find_second_...
+    if (Temporary == NULL) {
+      // have we found a second point?
+      delete BaseLine;
+      continue;
+    }
+    BaseLine->endpoints[1] = new BoundaryPointSet(Temporary);
+
+    // construct center of circle
+    CircleCenter = 0.5 * ((BaseLine->endpoints[0]->node->getPosition()) + (BaseLine->endpoints[1]->node->getPosition()));
+
+    // construct normal vector of circle
+    CirclePlaneNormal = (BaseLine->endpoints[0]->node->getPosition()) - (BaseLine->endpoints[1]->node->getPosition());
+
+    double radius = CirclePlaneNormal.NormSquared();
+    double CircleRadius = sqrt(RADIUS * RADIUS - radius / 4.);
+
+    NormalVector.ProjectOntoPlane(CirclePlaneNormal);
+    NormalVector.Normalize();
+    ShortestAngle = 2. * M_PI; // This will indicate the quadrant.
+
+    SphereCenter = (CircleRadius * NormalVector) +  CircleCenter;
+    // Now, NormalVector and SphereCenter are two orthonormalized vectors in the plane defined by CirclePlaneNormal (not normalized)
+
+    // look in one direction of baseline for initial candidate
+    SearchDirection = Plane(CirclePlaneNormal, NormalVector,0).getNormal();  // whether we look "left" first or "right" first is not important ...
+
+    // adding point 1 and point 2 and add the line between them
+    DoLog(0) && (Log() << Verbose(0) << "Coordinates of start node at " << *BaseLine->endpoints[0]->node << "." << endl);
+    DoLog(0) && (Log() << Verbose(0) << "Found second point is at " << *BaseLine->endpoints[1]->node << ".\n");
+
+    //Log() << Verbose(1) << "INFO: OldSphereCenter is at " << helper << ".\n";
+    CandidateForTesselation OptCandidates(BaseLine);
+    FindThirdPointForTesselation(NormalVector, SearchDirection, SphereCenter, OptCandidates, NULL, RADIUS, LC);
+    DoLog(0) && (Log() << Verbose(0) << "List of third Points is:" << endl);
+    for (TesselPointList::iterator it = OptCandidates.pointlist.begin(); it != OptCandidates.pointlist.end(); it++) {
+      DoLog(0) && (Log() << Verbose(0) << " " << *(*it) << endl);
+    }
+    if (!OptCandidates.pointlist.empty()) {
+      BTS = NULL;
+      AddCandidatePolygon(OptCandidates, RADIUS, LC);
+    } else {
+      delete BaseLine;
+      continue;
+    }
+
+    if (BTS != NULL) { // we have created one starting triangle
+      delete BaseLine;
+      break;
+    } else {
+      // remove all candidates from the list and then the list itself
+      OptCandidates.pointlist.clear();
+    }
+    delete BaseLine;
+  }
+
+  return (BTS != NULL);
+}
+;
+
+/** Checks for a given baseline and a third point candidate whether baselines of the found triangle don't have even better candidates.
+ * This is supposed to prevent early closing of the tesselation.
+ * \param CandidateLine CandidateForTesselation with baseline and shortestangle , i.e. not \a *OptCandidate
+ * \param *ThirdNode third point in triangle, not in BoundaryLineSet::endpoints
+ * \param RADIUS radius of sphere
+ * \param *LC LinkedCell structure
+ * \return true - there is a better candidate (smaller angle than \a ShortestAngle), false - no better TesselPoint candidate found
+ */
+//bool Tesselation::HasOtherBaselineBetterCandidate(CandidateForTesselation &CandidateLine, const TesselPoint * const ThirdNode, double RADIUS, const LinkedCell * const LC) const
+//{
+//	Info FunctionInfo(__func__);
+//  bool result = false;
+//  Vector CircleCenter;
+//  Vector CirclePlaneNormal;
+//  Vector OldSphereCenter;
+//  Vector SearchDirection;
+//  Vector helper;
+//  TesselPoint *OtherOptCandidate = NULL;
+//  double OtherShortestAngle = 2.*M_PI; // This will indicate the quadrant.
+//  double radius, CircleRadius;
+//  BoundaryLineSet *Line = NULL;
+//  BoundaryTriangleSet *T = NULL;
+//
+//  // check both other lines
+//  PointMap::const_iterator FindPoint = PointsOnBoundary.find(ThirdNode->getNr());
+//  if (FindPoint != PointsOnBoundary.end()) {
+//    for (int i=0;i<2;i++) {
+//      LineMap::const_iterator FindLine = (FindPoint->second)->lines.find(BaseRay->endpoints[0]->node->getNr());
+//      if (FindLine != (FindPoint->second)->lines.end()) {
+//        Line = FindLine->second;
+//        Log() << Verbose(0) << "Found line " << *Line << "." << endl;
+//        if (Line->triangles.size() == 1) {
+//          T = Line->triangles.begin()->second;
+//          // construct center of circle
+//          CircleCenter.CopyVector(Line->endpoints[0]->node->node);
+//          CircleCenter.AddVector(Line->endpoints[1]->node->node);
+//          CircleCenter.Scale(0.5);
+//
+//          // construct normal vector of circle
+//          CirclePlaneNormal.CopyVector(Line->endpoints[0]->node->node);
+//          CirclePlaneNormal.SubtractVector(Line->endpoints[1]->node->node);
+//
+//          // calculate squared radius of circle
+//          radius = CirclePlaneNormal.ScalarProduct(&CirclePlaneNormal);
+//          if (radius/4. < RADIUS*RADIUS) {
+//            CircleRadius = RADIUS*RADIUS - radius/4.;
+//            CirclePlaneNormal.Normalize();
+//            //Log() << Verbose(1) << "INFO: CircleCenter is at " << CircleCenter << ", CirclePlaneNormal is " << CirclePlaneNormal << " with circle radius " << sqrt(CircleRadius) << "." << endl;
+//
+//            // construct old center
+//            GetCenterofCircumcircle(&OldSphereCenter, *T->endpoints[0]->node->node, *T->endpoints[1]->node->node, *T->endpoints[2]->node->node);
+//            helper.CopyVector(&T->NormalVector);  // normal vector ensures that this is correct center of the two possible ones
+//            radius = Line->endpoints[0]->node->node->DistanceSquared(&OldSphereCenter);
+//            helper.Scale(sqrt(RADIUS*RADIUS - radius));
+//            OldSphereCenter.AddVector(&helper);
+//            OldSphereCenter.SubtractVector(&CircleCenter);
+//            //Log() << Verbose(1) << "INFO: OldSphereCenter is at " << OldSphereCenter << "." << endl;
+//
+//            // construct SearchDirection
+//            SearchDirection.MakeNormalVector(&T->NormalVector, &CirclePlaneNormal);
+//            helper.CopyVector(Line->endpoints[0]->node->node);
+//            helper.SubtractVector(ThirdNode->node);
+//            if (helper.ScalarProduct(&SearchDirection) < -HULLEPSILON)// ohoh, SearchDirection points inwards!
+//              SearchDirection.Scale(-1.);
+//            SearchDirection.ProjectOntoPlane(&OldSphereCenter);
+//            SearchDirection.Normalize();
+//            Log() << Verbose(1) << "INFO: SearchDirection is " << SearchDirection << "." << endl;
+//            if (fabs(OldSphereCenter.ScalarProduct(&SearchDirection)) > HULLEPSILON) {
+//              // rotated the wrong way!
+//              DoeLog(1) && (eLog()<< Verbose(1) << "SearchDirection and RelativeOldSphereCenter are still not orthogonal!" << endl);
+//            }
+//
+//            // add third point
+//            FindThirdPointForTesselation(T->NormalVector, SearchDirection, OldSphereCenter, OptCandidates, ThirdNode, RADIUS, LC);
+//            for (TesselPointList::iterator it = OptCandidates.pointlist.begin(); it != OptCandidates.pointlist.end(); ++it) {
+//              if (((*it) == BaseRay->endpoints[0]->node) || ((*it) == BaseRay->endpoints[1]->node)) // skip if it's the same triangle than suggested
+//                continue;
+//              Log() << Verbose(0) << " Third point candidate is " << (*it)
+//              << " with circumsphere's center at " << (*it)->OptCenter << "." << endl;
+//              Log() << Verbose(0) << " Baseline is " << *BaseRay << endl;
+//
+//              // check whether all edges of the new triangle still have space for one more triangle (i.e. TriangleCount <2)
+//              TesselPoint *PointCandidates[3];
+//              PointCandidates[0] = (*it);
+//              PointCandidates[1] = BaseRay->endpoints[0]->node;
+//              PointCandidates[2] = BaseRay->endpoints[1]->node;
+//              bool check=false;
+//              int existentTrianglesCount = CheckPresenceOfTriangle(PointCandidates);
+//              // If there is no triangle, add it regularly.
+//              if (existentTrianglesCount == 0) {
+//                SetTesselationPoint((*it), 0);
+//                SetTesselationPoint(BaseRay->endpoints[0]->node, 1);
+//                SetTesselationPoint(BaseRay->endpoints[1]->node, 2);
+//
+//                if (CheckLineCriteriaForDegeneratedTriangle((const BoundaryPointSet ** const )TPS)) {
+//                  OtherOptCandidate = (*it);
+//                  check = true;
+//                }
+//              } else if ((existentTrianglesCount >= 1) && (existentTrianglesCount <= 3)) { // If there is a planar region within the structure, we need this triangle a second time.
+//                SetTesselationPoint((*it), 0);
+//                SetTesselationPoint(BaseRay->endpoints[0]->node, 1);
+//                SetTesselationPoint(BaseRay->endpoints[1]->node, 2);
+//
+//                // We demand that at most one new degenerate line is created and that this line also already exists (which has to be the case due to existentTrianglesCount == 1)
+//                // i.e. at least one of the three lines must be present with TriangleCount <= 1
+//                if (CheckLineCriteriaForDegeneratedTriangle((const BoundaryPointSet ** const)TPS)) {
+//                  OtherOptCandidate = (*it);
+//                  check = true;
+//                }
+//              }
+//
+//              if (check) {
+//                if (ShortestAngle > OtherShortestAngle) {
+//                  Log() << Verbose(0) << "There is a better candidate than " << *ThirdNode << " with " << ShortestAngle << " from baseline " << *Line << ": " << *OtherOptCandidate << " with " << OtherShortestAngle << "." << endl;
+//                  result = true;
+//                  break;
+//                }
+//              }
+//            }
+//            delete(OptCandidates);
+//            if (result)
+//              break;
+//          } else {
+//            Log() << Verbose(0) << "Circumcircle for base line " << *Line << " and base triangle " << T << " is too big!" << endl;
+//          }
+//        } else {
+//          DoeLog(2) && (eLog()<< Verbose(2) << "Baseline is connected to two triangles already?" << endl);
+//        }
+//      } else {
+//        Log() << Verbose(1) << "No present baseline between " << BaseRay->endpoints[0] << " and candidate " << *ThirdNode << "." << endl;
+//      }
+//    }
+//  } else {
+//    DoeLog(1) && (eLog()<< Verbose(1) << "Could not find the TesselPoint " << *ThirdNode << "." << endl);
+//  }
+//
+//  return result;
+//};
+
+/** This function finds a triangle to a line, adjacent to an existing one.
+ * @param out output stream for debugging
+ * @param CandidateLine current cadndiate baseline to search from
+ * @param T current triangle which \a Line is edge of
+ * @param RADIUS radius of the rolling ball
+ * @param N number of found triangles
+ * @param *LC LinkedCell structure with neighbouring points
+ */
+bool Tesselation::FindNextSuitableTriangle(CandidateForTesselation &CandidateLine, const BoundaryTriangleSet &T, const double& RADIUS, const LinkedCell *LC)
+{
+  Info FunctionInfo(__func__);
+  Vector CircleCenter;
+  Vector CirclePlaneNormal;
+  Vector RelativeSphereCenter;
+  Vector SearchDirection;
+  Vector helper;
+  BoundaryPointSet *ThirdPoint = NULL;
+  LineMap::iterator testline;
+  double radius, CircleRadius;
+
+  for (int i = 0; i < 3; i++)
+    if ((T.endpoints[i] != CandidateLine.BaseLine->endpoints[0]) && (T.endpoints[i] != CandidateLine.BaseLine->endpoints[1])) {
+      ThirdPoint = T.endpoints[i];
+      break;
+    }
+  DoLog(0) && (Log() << Verbose(0) << "Current baseline is " << *CandidateLine.BaseLine << " with ThirdPoint " << *ThirdPoint << " of triangle " << T << "." << endl);
+
+  CandidateLine.T = &T;
+
+  // construct center of circle
+  CircleCenter = 0.5 * ((CandidateLine.BaseLine->endpoints[0]->node->getPosition()) +
+                        (CandidateLine.BaseLine->endpoints[1]->node->getPosition()));
+
+  // construct normal vector of circle
+  CirclePlaneNormal = (CandidateLine.BaseLine->endpoints[0]->node->getPosition()) -
+                      (CandidateLine.BaseLine->endpoints[1]->node->getPosition());
+
+  // calculate squared radius of circle
+  radius = CirclePlaneNormal.ScalarProduct(CirclePlaneNormal);
+  if (radius / 4. < RADIUS * RADIUS) {
+    // construct relative sphere center with now known CircleCenter
+    RelativeSphereCenter = T.SphereCenter - CircleCenter;
+
+    CircleRadius = RADIUS * RADIUS - radius / 4.;
+    CirclePlaneNormal.Normalize();
+    DoLog(1) && (Log() << Verbose(1) << "INFO: CircleCenter is at " << CircleCenter << ", CirclePlaneNormal is " << CirclePlaneNormal << " with circle radius " << sqrt(CircleRadius) << "." << endl);
+
+    DoLog(1) && (Log() << Verbose(1) << "INFO: OldSphereCenter is at " << T.SphereCenter << "." << endl);
+
+    // construct SearchDirection and an "outward pointer"
+    SearchDirection = Plane(RelativeSphereCenter, CirclePlaneNormal,0).getNormal();
+    helper = CircleCenter - (ThirdPoint->node->getPosition());
+    if (helper.ScalarProduct(SearchDirection) < -HULLEPSILON)// ohoh, SearchDirection points inwards!
+      SearchDirection.Scale(-1.);
+    DoLog(1) && (Log() << Verbose(1) << "INFO: SearchDirection is " << SearchDirection << "." << endl);
+    if (fabs(RelativeSphereCenter.ScalarProduct(SearchDirection)) > HULLEPSILON) {
+      // rotated the wrong way!
+      DoeLog(1) && (eLog() << Verbose(1) << "SearchDirection and RelativeOldSphereCenter are still not orthogonal!" << endl);
+    }
+
+    // add third point
+    FindThirdPointForTesselation(T.NormalVector, SearchDirection, T.SphereCenter, CandidateLine, ThirdPoint, RADIUS, LC);
+
+  } else {
+    DoLog(0) && (Log() << Verbose(0) << "Circumcircle for base line " << *CandidateLine.BaseLine << " and base triangle " << T << " is too big!" << endl);
+  }
+
+  if (CandidateLine.pointlist.empty()) {
+    DoeLog(2) && (eLog() << Verbose(2) << "Could not find a suitable candidate." << endl);
+    return false;
+  }
+  DoLog(0) && (Log() << Verbose(0) << "Third Points are: " << endl);
+  for (TesselPointList::iterator it = CandidateLine.pointlist.begin(); it != CandidateLine.pointlist.end(); ++it) {
+    DoLog(0) && (Log() << Verbose(0) << " " << *(*it) << endl);
+  }
+
+  return true;
+}
+;
+
+/** Walks through Tesselation::OpenLines() and finds candidates for newly created ones.
+ * \param *&LCList atoms in LinkedCell list
+ * \param RADIUS radius of the virtual sphere
+ * \return true - for all open lines without candidates so far, a candidate has been found,
+ *         false - at least one open line without candidate still
+ */
+bool Tesselation::FindCandidatesforOpenLines(const double RADIUS, const LinkedCell *&LCList)
+{
+  bool TesselationFailFlag = true;
+  CandidateForTesselation *baseline = NULL;
+  BoundaryTriangleSet *T = NULL;
+
+  for (CandidateMap::iterator Runner = OpenLines.begin(); Runner != OpenLines.end(); Runner++) {
+    baseline = Runner->second;
+    if (baseline->pointlist.empty()) {
+      ASSERT((baseline->BaseLine->triangles.size() == 1),"Open line without exactly one attached triangle");
+      T = (((baseline->BaseLine->triangles.begin()))->second);
+      DoLog(1) && (Log() << Verbose(1) << "Finding best candidate for open line " << *baseline->BaseLine << " of triangle " << *T << endl);
+      TesselationFailFlag = TesselationFailFlag && FindNextSuitableTriangle(*baseline, *T, RADIUS, LCList); //the line is there, so there is a triangle, but only one.
+    }
+  }
+  return TesselationFailFlag;
+}
+;
+
+/** Adds the present line and candidate point from \a &CandidateLine to the Tesselation.
+ * \param CandidateLine triangle to add
+ * \param RADIUS Radius of sphere
+ * \param *LC LinkedCell structure
+ * \NOTE we need the copy operator here as the original CandidateForTesselation is removed in
+ * AddTesselationLine() in AddCandidateTriangle()
+ */
+void Tesselation::AddCandidatePolygon(CandidateForTesselation CandidateLine, const double RADIUS, const LinkedCell *LC)
+{
+  Info FunctionInfo(__func__);
+  Vector Center;
+  TesselPoint * const TurningPoint = CandidateLine.BaseLine->endpoints[0]->node;
+  TesselPointList::iterator Runner;
+  TesselPointList::iterator Sprinter;
+
+  // fill the set of neighbours
+  TesselPointSet SetOfNeighbours;
+
+  SetOfNeighbours.insert(CandidateLine.BaseLine->endpoints[1]->node);
+  for (TesselPointList::iterator Runner = CandidateLine.pointlist.begin(); Runner != CandidateLine.pointlist.end(); Runner++)
+    SetOfNeighbours.insert(*Runner);
+  TesselPointList *connectedClosestPoints = GetCircleOfSetOfPoints(&SetOfNeighbours, TurningPoint, CandidateLine.BaseLine->endpoints[1]->node->getPosition());
+
+  DoLog(0) && (Log() << Verbose(0) << "List of Candidates for Turning Point " << *TurningPoint << ":" << endl);
+  for (TesselPointList::iterator TesselRunner = connectedClosestPoints->begin(); TesselRunner != connectedClosestPoints->end(); ++TesselRunner)
+    DoLog(0) && (Log() << Verbose(0) << " " << **TesselRunner << endl);
+
+  // go through all angle-sorted candidates (in degenerate n-nodes case we may have to add multiple triangles)
+  Runner = connectedClosestPoints->begin();
+  Sprinter = Runner;
+  Sprinter++;
+  while (Sprinter != connectedClosestPoints->end()) {
+    DoLog(0) && (Log() << Verbose(0) << "Current Runner is " << *(*Runner) << " and sprinter is " << *(*Sprinter) << "." << endl);
+
+    AddTesselationPoint(TurningPoint, 0);
+    AddTesselationPoint(*Runner, 1);
+    AddTesselationPoint(*Sprinter, 2);
+
+    AddCandidateTriangle(CandidateLine, Opt);
+
+    Runner = Sprinter;
+    Sprinter++;
+    if (Sprinter != connectedClosestPoints->end()) {
+      // fill the internal open lines with its respective candidate (otherwise lines in degenerate case are not picked)
+      FindDegeneratedCandidatesforOpenLines(*Sprinter, &CandidateLine.OptCenter); // Assume BTS contains last triangle
+      DoLog(0) && (Log() << Verbose(0) << " There are still more triangles to add." << endl);
+    }
+    // pick candidates for other open lines as well
+    FindCandidatesforOpenLines(RADIUS, LC);
+
+    // check whether we add a degenerate or a normal triangle
+    if (CheckDegeneracy(CandidateLine, RADIUS, LC)) {
+      // add normal and degenerate triangles
+      DoLog(1) && (Log() << Verbose(1) << "Triangle of endpoints " << *TPS[0] << "," << *TPS[1] << " and " << *TPS[2] << " is degenerated, adding both sides." << endl);
+      AddCandidateTriangle(CandidateLine, OtherOpt);
+
+      if (Sprinter != connectedClosestPoints->end()) {
+        // fill the internal open lines with its respective candidate (otherwise lines in degenerate case are not picked)
+        FindDegeneratedCandidatesforOpenLines(*Sprinter, &CandidateLine.OtherOptCenter);
+      }
+      // pick candidates for other open lines as well
+      FindCandidatesforOpenLines(RADIUS, LC);
+    }
+  }
+  delete (connectedClosestPoints);
+};
+
+/** for polygons (multiple candidates for a baseline) sets internal edges to the correct next candidate.
+ * \param *Sprinter next candidate to which internal open lines are set
+ * \param *OptCenter OptCenter for this candidate
+ */
+void Tesselation::FindDegeneratedCandidatesforOpenLines(TesselPoint * const Sprinter, const Vector * const OptCenter)
+{
+  Info FunctionInfo(__func__);
+
+  pair<LineMap::iterator, LineMap::iterator> FindPair = TPS[0]->lines.equal_range(TPS[2]->node->getNr());
+  for (LineMap::const_iterator FindLine = FindPair.first; FindLine != FindPair.second; FindLine++) {
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Checking line " << *(FindLine->second) << " ..." << endl);
+    // If there is a line with less than two attached triangles, we don't need a new line.
+    if (FindLine->second->triangles.size() == 1) {
+      CandidateMap::iterator Finder = OpenLines.find(FindLine->second);
+      if (!Finder->second->pointlist.empty())
+        DoLog(1) && (Log() << Verbose(1) << "INFO: line " << *(FindLine->second) << " is open with candidate " << **(Finder->second->pointlist.begin()) << "." << endl);
+      else {
+        DoLog(1) && (Log() << Verbose(1) << "INFO: line " << *(FindLine->second) << " is open with no candidate, setting to next Sprinter" << (*Sprinter) << endl);
+        Finder->second->T = BTS;  // is last triangle
+        Finder->second->pointlist.push_back(Sprinter);
+        Finder->second->ShortestAngle = 0.;
+        Finder->second->OptCenter = *OptCenter;
+      }
+    }
+  }
+};
+
+/** If a given \a *triangle is degenerated, this adds both sides.
+ * i.e. the triangle with same BoundaryPointSet's but NormalVector in opposite direction.
+ * Note that endpoints are stored in Tesselation::TPS
+ * \param CandidateLine CanddiateForTesselation structure for the desired BoundaryLine
+ * \param RADIUS radius of sphere
+ * \param *LC pointer to LinkedCell structure
+ */
+void Tesselation::AddDegeneratedTriangle(CandidateForTesselation &CandidateLine, const double RADIUS, const LinkedCell *LC)
+{
+  Info FunctionInfo(__func__);
+  Vector Center;
+  CandidateMap::const_iterator CandidateCheck = OpenLines.end();
+  BoundaryTriangleSet *triangle = NULL;
+
+  /// 1. Create or pick the lines for the first triangle
+  DoLog(0) && (Log() << Verbose(0) << "INFO: Creating/Picking lines for first triangle ..." << endl);
+  for (int i = 0; i < 3; i++) {
+    BLS[i] = NULL;
+    DoLog(0) && (Log() << Verbose(0) << "Current line is between " << *TPS[(i + 0) % 3] << " and " << *TPS[(i + 1) % 3] << ":" << endl);
+    AddTesselationLine(&CandidateLine.OptCenter, TPS[(i + 2) % 3], TPS[(i + 0) % 3], TPS[(i + 1) % 3], i);
+  }
+
+  /// 2. create the first triangle and NormalVector and so on
+  DoLog(0) && (Log() << Verbose(0) << "INFO: Adding first triangle with center at " << CandidateLine.OptCenter << " ..." << endl);
+  BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
+  AddTesselationTriangle();
+
+  // create normal vector
+  BTS->GetCenter(Center);
+  Center -= CandidateLine.OptCenter;
+  BTS->SphereCenter = CandidateLine.OptCenter;
+  BTS->GetNormalVector(Center);
+  // give some verbose output about the whole procedure
+  if (CandidateLine.T != NULL)
+    DoLog(0) && (Log() << Verbose(0) << "--> New triangle with " << *BTS << " and normal vector " << BTS->NormalVector << ", from " << *CandidateLine.T << " and angle " << CandidateLine.ShortestAngle << "." << endl);
+  else
+    DoLog(0) && (Log() << Verbose(0) << "--> New starting triangle with " << *BTS << " and normal vector " << BTS->NormalVector << " and no top triangle." << endl);
+  triangle = BTS;
+
+  /// 3. Gather candidates for each new line
+  DoLog(0) && (Log() << Verbose(0) << "INFO: Adding candidates to new lines ..." << endl);
+  for (int i = 0; i < 3; i++) {
+    DoLog(0) && (Log() << Verbose(0) << "Current line is between " << *TPS[(i + 0) % 3] << " and " << *TPS[(i + 1) % 3] << ":" << endl);
+    CandidateCheck = OpenLines.find(BLS[i]);
+    if ((CandidateCheck != OpenLines.end()) && (CandidateCheck->second->pointlist.empty())) {
+      if (CandidateCheck->second->T == NULL)
+        CandidateCheck->second->T = triangle;
+      FindNextSuitableTriangle(*(CandidateCheck->second), *CandidateCheck->second->T, RADIUS, LC);
+    }
+  }
+
+  /// 4. Create or pick the lines for the second triangle
+  DoLog(0) && (Log() << Verbose(0) << "INFO: Creating/Picking lines for second triangle ..." << endl);
+  for (int i = 0; i < 3; i++) {
+    DoLog(0) && (Log() << Verbose(0) << "Current line is between " << *TPS[(i + 0) % 3] << " and " << *TPS[(i + 1) % 3] << ":" << endl);
+    AddTesselationLine(&CandidateLine.OtherOptCenter, TPS[(i + 2) % 3], TPS[(i + 0) % 3], TPS[(i + 1) % 3], i);
+  }
+
+  /// 5. create the second triangle and NormalVector and so on
+  DoLog(0) && (Log() << Verbose(0) << "INFO: Adding second triangle with center at " << CandidateLine.OtherOptCenter << " ..." << endl);
+  BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
+  AddTesselationTriangle();
+
+  BTS->SphereCenter = CandidateLine.OtherOptCenter;
+  // create normal vector in other direction
+  BTS->GetNormalVector(triangle->NormalVector);
+  BTS->NormalVector.Scale(-1.);
+  // give some verbose output about the whole procedure
+  if (CandidateLine.T != NULL)
+    DoLog(0) && (Log() << Verbose(0) << "--> New degenerate triangle with " << *BTS << " and normal vector " << BTS->NormalVector << ", from " << *CandidateLine.T << " and angle " << CandidateLine.ShortestAngle << "." << endl);
+  else
+    DoLog(0) && (Log() << Verbose(0) << "--> New degenerate starting triangle with " << *BTS << " and normal vector " << BTS->NormalVector << " and no top triangle." << endl);
+
+  /// 6. Adding triangle to new lines
+  DoLog(0) && (Log() << Verbose(0) << "INFO: Adding second triangles to new lines ..." << endl);
+  for (int i = 0; i < 3; i++) {
+    DoLog(0) && (Log() << Verbose(0) << "Current line is between " << *TPS[(i + 0) % 3] << " and " << *TPS[(i + 1) % 3] << ":" << endl);
+    CandidateCheck = OpenLines.find(BLS[i]);
+    if ((CandidateCheck != OpenLines.end()) && (CandidateCheck->second->pointlist.empty())) {
+      if (CandidateCheck->second->T == NULL)
+        CandidateCheck->second->T = BTS;
+    }
+  }
+}
+;
+
+/** Adds a triangle to the Tesselation structure from three given TesselPoint's.
+ * Note that endpoints are in Tesselation::TPS.
+ * \param CandidateLine CandidateForTesselation structure contains other information
+ * \param type which opt center to add (i.e. which side) and thus which NormalVector to take
+ */
+void Tesselation::AddCandidateTriangle(CandidateForTesselation &CandidateLine, enum centers type)
+{
+  Info FunctionInfo(__func__);
+  Vector Center;
+  Vector *OptCenter = (type == Opt) ? &CandidateLine.OptCenter : &CandidateLine.OtherOptCenter;
+
+  // add the lines
+  AddTesselationLine(OptCenter, TPS[2], TPS[0], TPS[1], 0);
+  AddTesselationLine(OptCenter, TPS[1], TPS[0], TPS[2], 1);
+  AddTesselationLine(OptCenter, TPS[0], TPS[1], TPS[2], 2);
+
+  // add the triangles
+  BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
+  AddTesselationTriangle();
+
+  // create normal vector
+  BTS->GetCenter(Center);
+  Center.SubtractVector(*OptCenter);
+  BTS->SphereCenter = *OptCenter;
+  BTS->GetNormalVector(Center);
+
+  // give some verbose output about the whole procedure
+  if (CandidateLine.T != NULL)
+    DoLog(0) && (Log() << Verbose(0) << "--> New" << ((type == OtherOpt) ? " degenerate " : " ") << "triangle with " << *BTS << " and normal vector " << BTS->NormalVector << ", from " << *CandidateLine.T << " and angle " << CandidateLine.ShortestAngle << "." << endl);
+  else
+    DoLog(0) && (Log() << Verbose(0) << "--> New" << ((type == OtherOpt) ? " degenerate " : " ") << "starting triangle with " << *BTS << " and normal vector " << BTS->NormalVector << " and no top triangle." << endl);
+}
+;
+
+/** Checks whether the quadragon of the two triangles connect to \a *Base is convex.
+ * We look whether the closest point on \a *Base with respect to the other baseline is outside
+ * of the segment formed by both endpoints (concave) or not (convex).
+ * \param *out output stream for debugging
+ * \param *Base line to be flipped
+ * \return NULL - convex, otherwise endpoint that makes it concave
+ */
+class BoundaryPointSet *Tesselation::IsConvexRectangle(class BoundaryLineSet *Base)
+{
+  Info FunctionInfo(__func__);
+  class BoundaryPointSet *Spot = NULL;
+  class BoundaryLineSet *OtherBase;
+  Vector *ClosestPoint;
+
+  int m = 0;
+  for (TriangleMap::iterator runner = Base->triangles.begin(); runner != Base->triangles.end(); runner++)
+    for (int j = 0; j < 3; j++) // all of their endpoints and baselines
+      if (!Base->ContainsBoundaryPoint(runner->second->endpoints[j])) // and neither of its endpoints
+        BPS[m++] = runner->second->endpoints[j];
+  OtherBase = new class BoundaryLineSet(BPS, -1);
+
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Current base line is " << *Base << "." << endl);
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Other base line is " << *OtherBase << "." << endl);
+
+  // get the closest point on each line to the other line
+  ClosestPoint = GetClosestPointBetweenLine(Base, OtherBase);
+
+  // delete the temporary other base line
+  delete (OtherBase);
+
+  // get the distance vector from Base line to OtherBase line
+  Vector DistanceToIntersection[2], BaseLine;
+  double distance[2];
+  BaseLine = (Base->endpoints[1]->node->getPosition()) - (Base->endpoints[0]->node->getPosition());
+  for (int i = 0; i < 2; i++) {
+    DistanceToIntersection[i] = (*ClosestPoint) - (Base->endpoints[i]->node->getPosition());
+    distance[i] = BaseLine.ScalarProduct(DistanceToIntersection[i]);
+  }
+  delete (ClosestPoint);
+  if ((distance[0] * distance[1]) > 0) { // have same sign?
+    DoLog(1) && (Log() << Verbose(1) << "REJECT: Both SKPs have same sign: " << distance[0] << " and " << distance[1] << ". " << *Base << "' rectangle is concave." << endl);
+    if (distance[0] < distance[1]) {
+      Spot = Base->endpoints[0];
+    } else {
+      Spot = Base->endpoints[1];
+    }
+    return Spot;
+  } else { // different sign, i.e. we are in between
+    DoLog(0) && (Log() << Verbose(0) << "ACCEPT: Rectangle of triangles of base line " << *Base << " is convex." << endl);
+    return NULL;
+  }
+
+}
+;
+
+void Tesselation::PrintAllBoundaryPoints(ofstream *out) const
+{
+  Info FunctionInfo(__func__);
+  // print all lines
+  DoLog(0) && (Log() << Verbose(0) << "Printing all boundary points for debugging:" << endl);
+  for (PointMap::const_iterator PointRunner = PointsOnBoundary.begin(); PointRunner != PointsOnBoundary.end(); PointRunner++)
+    DoLog(0) && (Log() << Verbose(0) << *(PointRunner->second) << endl);
+}
+;
+
+void Tesselation::PrintAllBoundaryLines(ofstream *out) const
+{
+  Info FunctionInfo(__func__);
+  // print all lines
+  DoLog(0) && (Log() << Verbose(0) << "Printing all boundary lines for debugging:" << endl);
+  for (LineMap::const_iterator LineRunner = LinesOnBoundary.begin(); LineRunner != LinesOnBoundary.end(); LineRunner++)
+    DoLog(0) && (Log() << Verbose(0) << *(LineRunner->second) << endl);
+}
+;
+
+void Tesselation::PrintAllBoundaryTriangles(ofstream *out) const
+{
+  Info FunctionInfo(__func__);
+  // print all triangles
+  DoLog(0) && (Log() << Verbose(0) << "Printing all boundary triangles for debugging:" << endl);
+  for (TriangleMap::const_iterator TriangleRunner = TrianglesOnBoundary.begin(); TriangleRunner != TrianglesOnBoundary.end(); TriangleRunner++)
+    DoLog(0) && (Log() << Verbose(0) << *(TriangleRunner->second) << endl);
+}
+;
+
+/** For a given boundary line \a *Base and its two triangles, picks the central baseline that is "higher".
+ * \param *out output stream for debugging
+ * \param *Base line to be flipped
+ * \return volume change due to flipping (0 - then no flipped occured)
+ */
+double Tesselation::PickFarthestofTwoBaselines(class BoundaryLineSet *Base)
+{
+  Info FunctionInfo(__func__);
+  class BoundaryLineSet *OtherBase;
+  Vector *ClosestPoint[2];
+  double volume;
+
+  int m = 0;
+  for (TriangleMap::iterator runner = Base->triangles.begin(); runner != Base->triangles.end(); runner++)
+    for (int j = 0; j < 3; j++) // all of their endpoints and baselines
+      if (!Base->ContainsBoundaryPoint(runner->second->endpoints[j])) // and neither of its endpoints
+        BPS[m++] = runner->second->endpoints[j];
+  OtherBase = new class BoundaryLineSet(BPS, -1);
+
+  DoLog(0) && (Log() << Verbose(0) << "INFO: Current base line is " << *Base << "." << endl);
+  DoLog(0) && (Log() << Verbose(0) << "INFO: Other base line is " << *OtherBase << "." << endl);
+
+  // get the closest point on each line to the other line
+  ClosestPoint[0] = GetClosestPointBetweenLine(Base, OtherBase);
+  ClosestPoint[1] = GetClosestPointBetweenLine(OtherBase, Base);
+
+  // get the distance vector from Base line to OtherBase line
+  Vector Distance = (*ClosestPoint[1]) - (*ClosestPoint[0]);
+
+  // calculate volume
+  volume = CalculateVolumeofGeneralTetraeder(Base->endpoints[1]->node->getPosition(), OtherBase->endpoints[0]->node->getPosition(), OtherBase->endpoints[1]->node->getPosition(), Base->endpoints[0]->node->getPosition());
+
+  // delete the temporary other base line and the closest points
+  delete (ClosestPoint[0]);
+  delete (ClosestPoint[1]);
+  delete (OtherBase);
+
+  if (Distance.NormSquared() < MYEPSILON) { // check for intersection
+    DoLog(0) && (Log() << Verbose(0) << "REJECT: Both lines have an intersection: Nothing to do." << endl);
+    return false;
+  } else { // check for sign against BaseLineNormal
+    Vector BaseLineNormal;
+    BaseLineNormal.Zero();
+    if (Base->triangles.size() < 2) {
+      DoeLog(1) && (eLog() << Verbose(1) << "Less than two triangles are attached to this baseline!" << endl);
+      return 0.;
+    }
+    for (TriangleMap::iterator runner = Base->triangles.begin(); runner != Base->triangles.end(); runner++) {
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Adding NormalVector " << runner->second->NormalVector << " of triangle " << *(runner->second) << "." << endl);
+      BaseLineNormal += (runner->second->NormalVector);
+    }
+    BaseLineNormal.Scale(1. / 2.);
+
+    if (Distance.ScalarProduct(BaseLineNormal) > MYEPSILON) { // Distance points outwards, hence OtherBase higher than Base -> flip
+      DoLog(0) && (Log() << Verbose(0) << "ACCEPT: Other base line would be higher: Flipping baseline." << endl);
+      // calculate volume summand as a general tetraeder
+      return volume;
+    } else { // Base higher than OtherBase -> do nothing
+      DoLog(0) && (Log() << Verbose(0) << "REJECT: Base line is higher: Nothing to do." << endl);
+      return 0.;
+    }
+  }
+}
+;
+
+/** For a given baseline and its two connected triangles, flips the baseline.
+ * I.e. we create the new baseline between the other two endpoints of these four
+ * endpoints and reconstruct the two triangles accordingly.
+ * \param *out output stream for debugging
+ * \param *Base line to be flipped
+ * \return pointer to allocated new baseline - flipping successful, NULL - something went awry
+ */
+class BoundaryLineSet * Tesselation::FlipBaseline(class BoundaryLineSet *Base)
+{
+  Info FunctionInfo(__func__);
+  class BoundaryLineSet *OldLines[4], *NewLine;
+  class BoundaryPointSet *OldPoints[2];
+  Vector BaseLineNormal;
+  int OldTriangleNrs[2], OldBaseLineNr;
+  int i, m;
+
+  // calculate NormalVector for later use
+  BaseLineNormal.Zero();
+  if (Base->triangles.size() < 2) {
+    DoeLog(1) && (eLog() << Verbose(1) << "Less than two triangles are attached to this baseline!" << endl);
+    return NULL;
+  }
+  for (TriangleMap::iterator runner = Base->triangles.begin(); runner != Base->triangles.end(); runner++) {
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Adding NormalVector " << runner->second->NormalVector << " of triangle " << *(runner->second) << "." << endl);
+    BaseLineNormal += (runner->second->NormalVector);
+  }
+  BaseLineNormal.Scale(-1. / 2.); // has to point inside for BoundaryTriangleSet::GetNormalVector()
+
+  // get the two triangles
+  // gather four endpoints and four lines
+  for (int j = 0; j < 4; j++)
+    OldLines[j] = NULL;
+  for (int j = 0; j < 2; j++)
+    OldPoints[j] = NULL;
+  i = 0;
+  m = 0;
+  DoLog(0) && (Log() << Verbose(0) << "The four old lines are: ");
+  for (TriangleMap::iterator runner = Base->triangles.begin(); runner != Base->triangles.end(); runner++)
+    for (int j = 0; j < 3; j++) // all of their endpoints and baselines
+      if (runner->second->lines[j] != Base) { // pick not the central baseline
+        OldLines[i++] = runner->second->lines[j];
+        DoLog(0) && (Log() << Verbose(0) << *runner->second->lines[j] << "\t");
+      }
+  DoLog(0) && (Log() << Verbose(0) << endl);
+  DoLog(0) && (Log() << Verbose(0) << "The two old points are: ");
+  for (TriangleMap::iterator runner = Base->triangles.begin(); runner != Base->triangles.end(); runner++)
+    for (int j = 0; j < 3; j++) // all of their endpoints and baselines
+      if (!Base->ContainsBoundaryPoint(runner->second->endpoints[j])) { // and neither of its endpoints
+        OldPoints[m++] = runner->second->endpoints[j];
+        DoLog(0) && (Log() << Verbose(0) << *runner->second->endpoints[j] << "\t");
+      }
+  DoLog(0) && (Log() << Verbose(0) << endl);
+
+  // check whether everything is in place to create new lines and triangles
+  if (i < 4) {
+    DoeLog(1) && (eLog() << Verbose(1) << "We have not gathered enough baselines!" << endl);
+    return NULL;
+  }
+  for (int j = 0; j < 4; j++)
+    if (OldLines[j] == NULL) {
+      DoeLog(1) && (eLog() << Verbose(1) << "We have not gathered enough baselines!" << endl);
+      return NULL;
+    }
+  for (int j = 0; j < 2; j++)
+    if (OldPoints[j] == NULL) {
+      DoeLog(1) && (eLog() << Verbose(1) << "We have not gathered enough endpoints!" << endl);
+      return NULL;
+    }
+
+  // remove triangles and baseline removes itself
+  DoLog(0) && (Log() << Verbose(0) << "INFO: Deleting baseline " << *Base << " from global list." << endl);
+  OldBaseLineNr = Base->Nr;
+  m = 0;
+  // first obtain all triangle to delete ... (otherwise we pull the carpet (Base) from under the for-loop's feet)
+  list <BoundaryTriangleSet *> TrianglesOfBase;
+  for (TriangleMap::iterator runner = Base->triangles.begin(); runner != Base->triangles.end(); ++runner)
+    TrianglesOfBase.push_back(runner->second);
+  // .. then delete each triangle (which deletes the line as well)
+  for (list <BoundaryTriangleSet *>::iterator runner = TrianglesOfBase.begin(); !TrianglesOfBase.empty(); runner = TrianglesOfBase.begin()) {
+    DoLog(0) && (Log() << Verbose(0) << "INFO: Deleting triangle " << *(*runner) << "." << endl);
+    OldTriangleNrs[m++] = (*runner)->Nr;
+    RemoveTesselationTriangle((*runner));
+    TrianglesOfBase.erase(runner);
+  }
+
+  // construct new baseline (with same number as old one)
+  BPS[0] = OldPoints[0];
+  BPS[1] = OldPoints[1];
+  NewLine = new class BoundaryLineSet(BPS, OldBaseLineNr);
+  LinesOnBoundary.insert(LinePair(OldBaseLineNr, NewLine)); // no need for check for unique insertion as NewLine is definitely a new one
+  DoLog(0) && (Log() << Verbose(0) << "INFO: Created new baseline " << *NewLine << "." << endl);
+
+  // construct new triangles with flipped baseline
+  i = -1;
+  if (OldLines[0]->IsConnectedTo(OldLines[2]))
+    i = 2;
+  if (OldLines[0]->IsConnectedTo(OldLines[3]))
+    i = 3;
+  if (i != -1) {
+    BLS[0] = OldLines[0];
+    BLS[1] = OldLines[i];
+    BLS[2] = NewLine;
+    BTS = new class BoundaryTriangleSet(BLS, OldTriangleNrs[0]);
+    BTS->GetNormalVector(BaseLineNormal);
+    AddTesselationTriangle(OldTriangleNrs[0]);
+    DoLog(0) && (Log() << Verbose(0) << "INFO: Created new triangle " << *BTS << "." << endl);
+
+    BLS[0] = (i == 2 ? OldLines[3] : OldLines[2]);
+    BLS[1] = OldLines[1];
+    BLS[2] = NewLine;
+    BTS = new class BoundaryTriangleSet(BLS, OldTriangleNrs[1]);
+    BTS->GetNormalVector(BaseLineNormal);
+    AddTesselationTriangle(OldTriangleNrs[1]);
+    DoLog(0) && (Log() << Verbose(0) << "INFO: Created new triangle " << *BTS << "." << endl);
+  } else {
+    DoeLog(0) && (eLog() << Verbose(0) << "The four old lines do not connect, something's utterly wrong here!" << endl);
+    return NULL;
+  }
+
+  return NewLine;
+}
+;
+
+/** Finds the second point of starting triangle.
+ * \param *a first node
+ * \param Oben vector indicating the outside
+ * \param OptCandidate reference to recommended candidate on return
+ * \param Storage[3] array storing angles and other candidate information
+ * \param RADIUS radius of virtual sphere
+ * \param *LC LinkedCell structure with neighbouring points
+ */
+void Tesselation::FindSecondPointForTesselation(TesselPoint* a, Vector Oben, TesselPoint*& OptCandidate, double Storage[3], double RADIUS, const LinkedCell *LC)
+{
+  Info FunctionInfo(__func__);
+  Vector AngleCheck;
+  class TesselPoint* Candidate = NULL;
+  double norm = -1.;
+  double angle = 0.;
+  int N[NDIM];
+  int Nlower[NDIM];
+  int Nupper[NDIM];
+
+  if (LC->SetIndexToNode(a)) { // get cell for the starting point
+    for (int i = 0; i < NDIM; i++) // store indices of this cell
+      N[i] = LC->n[i];
+  } else {
+    DoeLog(1) && (eLog() << Verbose(1) << "Point " << *a << " is not found in cell " << LC->index << "." << endl);
+    return;
+  }
+  // then go through the current and all neighbouring cells and check the contained points for possible candidates
+  for (int i = 0; i < NDIM; i++) {
+    Nlower[i] = ((N[i] - 1) >= 0) ? N[i] - 1 : 0;
+    Nupper[i] = ((N[i] + 1) < LC->N[i]) ? N[i] + 1 : LC->N[i] - 1;
+  }
+  DoLog(0) && (Log() << Verbose(0) << "LC Intervals from [" << N[0] << "<->" << LC->N[0] << ", " << N[1] << "<->" << LC->N[1] << ", " << N[2] << "<->" << LC->N[2] << "] :" << " [" << Nlower[0] << "," << Nupper[0] << "], " << " [" << Nlower[1] << "," << Nupper[1] << "], " << " [" << Nlower[2] << "," << Nupper[2] << "], " << endl);
+
+  for (LC->n[0] = Nlower[0]; LC->n[0] <= Nupper[0]; LC->n[0]++)
+    for (LC->n[1] = Nlower[1]; LC->n[1] <= Nupper[1]; LC->n[1]++)
+      for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
+        const TesselPointSTLList *List = LC->GetCurrentCell();
+        //Log() << Verbose(1) << "Current cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " with No. " << LC->index << "." << endl;
+        if (List != NULL) {
+          for (TesselPointSTLList::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
+            Candidate = (*Runner);
+            // check if we only have one unique point yet ...
+            if (a != Candidate) {
+              // Calculate center of the circle with radius RADIUS through points a and Candidate
+              Vector OrthogonalizedOben, aCandidate, Center;
+              double distance, scaleFactor;
+
+              OrthogonalizedOben = Oben;
+              aCandidate = (a->getPosition()) - (Candidate->getPosition());
+              OrthogonalizedOben.ProjectOntoPlane(aCandidate);
+              OrthogonalizedOben.Normalize();
+              distance = 0.5 * aCandidate.Norm();
+              scaleFactor = sqrt(((RADIUS * RADIUS) - (distance * distance)));
+              OrthogonalizedOben.Scale(scaleFactor);
+
+              Center = 0.5 * ((Candidate->getPosition()) + (a->getPosition()));
+              Center += OrthogonalizedOben;
+
+              AngleCheck = Center - (a->getPosition());
+              norm = aCandidate.Norm();
+              // second point shall have smallest angle with respect to Oben vector
+              if (norm < RADIUS * 2.) {
+                angle = AngleCheck.Angle(Oben);
+                if (angle < Storage[0]) {
+                  //Log() << Verbose(1) << "Old values of Storage: %lf %lf \n", Storage[0], Storage[1]);
+                  DoLog(1) && (Log() << Verbose(1) << "Current candidate is " << *Candidate << ": Is a better candidate with distance " << norm << " and angle " << angle << " to oben " << Oben << ".\n");
+                  OptCandidate = Candidate;
+                  Storage[0] = angle;
+                  //Log() << Verbose(1) << "Changing something in Storage: %lf %lf. \n", Storage[0], Storage[2]);
+                } else {
+                  //Log() << Verbose(1) << "Current candidate is " << *Candidate << ": Looses with angle " << angle << " to a better candidate " << *OptCandidate << endl;
+                }
+              } else {
+                //Log() << Verbose(1) << "Current candidate is " << *Candidate << ": Refused due to Radius " << norm << endl;
+              }
+            } else {
+              //Log() << Verbose(1) << "Current candidate is " << *Candidate << ": Candidate is equal to first endpoint." << *a << "." << endl;
+            }
+          }
+        } else {
+          DoLog(0) && (Log() << Verbose(0) << "Linked cell list is empty." << endl);
+        }
+      }
+}
+;
+
+/** This recursive function finds a third point, to form a triangle with two given ones.
+ * Note that this function is for the starting triangle.
+ * The idea is as follows: A sphere with fixed radius is (almost) uniquely defined in space by three points
+ * that sit on its boundary. Hence, when two points are given and we look for the (next) third point, then
+ * the center of the sphere is still fixed up to a single parameter. The band of possible values
+ * describes a circle in 3D-space. The old center of the sphere for the current base triangle gives
+ * us the "null" on this circle, the new center of the candidate point will be some way along this
+ * circle. The shorter the way the better is the candidate. Note that the direction is clearly given
+ * by the normal vector of the base triangle that always points outwards by construction.
+ * Hence, we construct a Center of this circle which sits right in the middle of the current base line.
+ * We construct the normal vector that defines the plane this circle lies in, it is just in the
+ * direction of the baseline. And finally, we need the radius of the circle, which is given by the rest
+ * with respect to the length of the baseline and the sphere's fixed \a RADIUS.
+ * Note that there is one difficulty: The circumcircle is uniquely defined, but for the circumsphere's center
+ * there are two possibilities which becomes clear from the construction as seen below. Hence, we must check
+ * both.
+ * Note also that the acos() function is not unique on [0, 2.*M_PI). Hence, we need an additional check
+ * to decide for one of the two possible angles. Therefore we need a SearchDirection and to make this check
+ * sensible we need OldSphereCenter to be orthogonal to it. Either we construct SearchDirection orthogonal
+ * right away, or -- what we do here -- we rotate the relative sphere centers such that this orthogonality
+ * holds. Then, the normalized projection onto the SearchDirection is either +1 or -1 and thus states whether
+ * the angle is uniquely in either (0,M_PI] or [M_PI, 2.*M_PI).
+ * @param NormalVector normal direction of the base triangle (here the unit axis vector, \sa FindStartingTriangle())
+ * @param SearchDirection general direction where to search for the next point, relative to center of BaseLine
+ * @param OldSphereCenter center of sphere for base triangle, relative to center of BaseLine, giving null angle for the parameter circle
+ * @param CandidateLine CandidateForTesselation with the current base line and list of candidates and ShortestAngle
+ * @param ThirdPoint third point to avoid in search
+ * @param RADIUS radius of sphere
+ * @param *LC LinkedCell structure with neighbouring points
+ */
+void Tesselation::FindThirdPointForTesselation(const Vector &NormalVector, const Vector &SearchDirection, const Vector &OldSphereCenter, CandidateForTesselation &CandidateLine, const class BoundaryPointSet * const ThirdPoint, const double RADIUS, const LinkedCell *LC) const
+{
+  Info FunctionInfo(__func__);
+  Vector CircleCenter; // center of the circle, i.e. of the band of sphere's centers
+  Vector CirclePlaneNormal; // normal vector defining the plane this circle lives in
+  Vector SphereCenter;
+  Vector NewSphereCenter; // center of the sphere defined by the two points of BaseLine and the one of Candidate, first possibility
+  Vector OtherNewSphereCenter; // center of the sphere defined by the two points of BaseLine and the one of Candidate, second possibility
+  Vector NewNormalVector; // normal vector of the Candidate's triangle
+  Vector helper, OptCandidateCenter, OtherOptCandidateCenter;
+  Vector RelativeOldSphereCenter;
+  Vector NewPlaneCenter;
+  double CircleRadius; // radius of this circle
+  double radius;
+  double otherradius;
+  double alpha, Otheralpha; // angles (i.e. parameter for the circle).
+  int N[NDIM], Nlower[NDIM], Nupper[NDIM];
+  TesselPoint *Candidate = NULL;
+
+  DoLog(1) && (Log() << Verbose(1) << "INFO: NormalVector of BaseTriangle is " << NormalVector << "." << endl);
+
+  // copy old center
+  CandidateLine.OldCenter = OldSphereCenter;
+  CandidateLine.ThirdPoint = ThirdPoint;
+  CandidateLine.pointlist.clear();
+
+  // construct center of circle
+  CircleCenter = 0.5 * ((CandidateLine.BaseLine->endpoints[0]->node->getPosition()) +
+                        (CandidateLine.BaseLine->endpoints[1]->node->getPosition()));
+
+  // construct normal vector of circle
+  CirclePlaneNormal = (CandidateLine.BaseLine->endpoints[0]->node->getPosition()) -
+                      (CandidateLine.BaseLine->endpoints[1]->node->getPosition());
+
+  RelativeOldSphereCenter = OldSphereCenter - CircleCenter;
+
+  // calculate squared radius TesselPoint *ThirdPoint,f circle
+  radius = CirclePlaneNormal.NormSquared() / 4.;
+  if (radius < RADIUS * RADIUS) {
+    CircleRadius = RADIUS * RADIUS - radius;
+    CirclePlaneNormal.Normalize();
+    DoLog(1) && (Log() << Verbose(1) << "INFO: CircleCenter is at " << CircleCenter << ", CirclePlaneNormal is " << CirclePlaneNormal << " with circle radius " << sqrt(CircleRadius) << "." << endl);
+
+    // test whether old center is on the band's plane
+    if (fabs(RelativeOldSphereCenter.ScalarProduct(CirclePlaneNormal)) > HULLEPSILON) {
+      DoeLog(1) && (eLog() << Verbose(1) << "Something's very wrong here: RelativeOldSphereCenter is not on the band's plane as desired by " << fabs(RelativeOldSphereCenter.ScalarProduct(CirclePlaneNormal)) << "!" << endl);
+      RelativeOldSphereCenter.ProjectOntoPlane(CirclePlaneNormal);
+    }
+    radius = RelativeOldSphereCenter.NormSquared();
+    if (fabs(radius - CircleRadius) < HULLEPSILON) {
+      DoLog(1) && (Log() << Verbose(1) << "INFO: RelativeOldSphereCenter is at " << RelativeOldSphereCenter << "." << endl);
+
+      // check SearchDirection
+      DoLog(1) && (Log() << Verbose(1) << "INFO: SearchDirection is " << SearchDirection << "." << endl);
+      if (fabs(RelativeOldSphereCenter.ScalarProduct(SearchDirection)) > HULLEPSILON) { // rotated the wrong way!
+        DoeLog(1) && (eLog() << Verbose(1) << "SearchDirection and RelativeOldSphereCenter are not orthogonal!" << endl);
+      }
+
+      // get cell for the starting point
+      if (LC->SetIndexToVector(CircleCenter)) {
+        for (int i = 0; i < NDIM; i++) // store indices of this cell
+          N[i] = LC->n[i];
+        //Log() << Verbose(1) << "INFO: Center cell is " << N[0] << ", " << N[1] << ", " << N[2] << " with No. " << LC->index << "." << endl;
+      } else {
+        DoeLog(1) && (eLog() << Verbose(1) << "Vector " << CircleCenter << " is outside of LinkedCell's bounding box." << endl);
+        return;
+      }
+      // then go through the current and all neighbouring cells and check the contained points for possible candidates
+      //Log() << Verbose(1) << "LC Intervals:";
+      for (int i = 0; i < NDIM; i++) {
+        Nlower[i] = ((N[i] - 1) >= 0) ? N[i] - 1 : 0;
+        Nupper[i] = ((N[i] + 1) < LC->N[i]) ? N[i] + 1 : LC->N[i] - 1;
+        //Log() << Verbose(0) << " [" << Nlower[i] << "," << Nupper[i] << "] ";
+      }
+      //Log() << Verbose(0) << endl;
+      for (LC->n[0] = Nlower[0]; LC->n[0] <= Nupper[0]; LC->n[0]++)
+        for (LC->n[1] = Nlower[1]; LC->n[1] <= Nupper[1]; LC->n[1]++)
+          for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
+            const TesselPointSTLList *List = LC->GetCurrentCell();
+            //Log() << Verbose(1) << "Current cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " with No. " << LC->index << "." << endl;
+            if (List != NULL) {
+              for (TesselPointSTLList::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
+                Candidate = (*Runner);
+
+                // check for three unique points
+                DoLog(2) && (Log() << Verbose(2) << "INFO: Current Candidate is " << *Candidate << " for BaseLine " << *CandidateLine.BaseLine << " with OldSphereCenter " << OldSphereCenter << "." << endl);
+                if ((Candidate != CandidateLine.BaseLine->endpoints[0]->node) && (Candidate != CandidateLine.BaseLine->endpoints[1]->node)) {
+
+                  // find center on the plane
+                  GetCenterofCircumcircle(NewPlaneCenter, CandidateLine.BaseLine->endpoints[0]->node->getPosition(), CandidateLine.BaseLine->endpoints[1]->node->getPosition(), Candidate->getPosition());
+                  DoLog(1) && (Log() << Verbose(1) << "INFO: NewPlaneCenter is " << NewPlaneCenter << "." << endl);
+
+                  try {
+                    NewNormalVector = Plane((CandidateLine.BaseLine->endpoints[0]->node->getPosition()),
+                                            (CandidateLine.BaseLine->endpoints[1]->node->getPosition()),
+                                            (Candidate->getPosition())).getNormal();
+                    DoLog(1) && (Log() << Verbose(1) << "INFO: NewNormalVector is " << NewNormalVector << "." << endl);
+                    radius = CandidateLine.BaseLine->endpoints[0]->node->DistanceSquared(NewPlaneCenter);
+                    DoLog(1) && (Log() << Verbose(1) << "INFO: CircleCenter is at " << CircleCenter << ", CirclePlaneNormal is " << CirclePlaneNormal << " with circle radius " << sqrt(CircleRadius) << "." << endl);
+                    DoLog(1) && (Log() << Verbose(1) << "INFO: SearchDirection is " << SearchDirection << "." << endl);
+                    DoLog(1) && (Log() << Verbose(1) << "INFO: Radius of CircumCenterCircle is " << radius << "." << endl);
+                    if (radius < RADIUS * RADIUS) {
+                      otherradius = CandidateLine.BaseLine->endpoints[1]->node->DistanceSquared(NewPlaneCenter);
+                      if (fabs(radius - otherradius) < HULLEPSILON) {
+                        // construct both new centers
+                        NewSphereCenter = NewPlaneCenter;
+                        OtherNewSphereCenter= NewPlaneCenter;
+                        helper = NewNormalVector;
+                        helper.Scale(sqrt(RADIUS * RADIUS - radius));
+                        DoLog(2) && (Log() << Verbose(2) << "INFO: Distance of NewPlaneCenter " << NewPlaneCenter << " to either NewSphereCenter is " << helper.Norm() << " of vector " << helper << " with sphere radius " << RADIUS << "." << endl);
+                        NewSphereCenter += helper;
+                        DoLog(2) && (Log() << Verbose(2) << "INFO: NewSphereCenter is at " << NewSphereCenter << "." << endl);
+                        // OtherNewSphereCenter is created by the same vector just in the other direction
+                        helper.Scale(-1.);
+                        OtherNewSphereCenter += helper;
+                        DoLog(2) && (Log() << Verbose(2) << "INFO: OtherNewSphereCenter is at " << OtherNewSphereCenter << "." << endl);
+                        alpha = GetPathLengthonCircumCircle(CircleCenter, CirclePlaneNormal, CircleRadius, NewSphereCenter, OldSphereCenter, NormalVector, SearchDirection, HULLEPSILON);
+                        Otheralpha = GetPathLengthonCircumCircle(CircleCenter, CirclePlaneNormal, CircleRadius, OtherNewSphereCenter, OldSphereCenter, NormalVector, SearchDirection, HULLEPSILON);
+                        if ((ThirdPoint != NULL) && (Candidate == ThirdPoint->node)) { // in that case only the other circlecenter is valid
+                          if (OldSphereCenter.DistanceSquared(NewSphereCenter) < OldSphereCenter.DistanceSquared(OtherNewSphereCenter))
+                            alpha = Otheralpha;
+                        } else
+                          alpha = min(alpha, Otheralpha);
+                        // if there is a better candidate, drop the current list and add the new candidate
+                        // otherwise ignore the new candidate and keep the list
+                        if (CandidateLine.ShortestAngle > (alpha - HULLEPSILON)) {
+                          if (fabs(alpha - Otheralpha) > MYEPSILON) {
+                            CandidateLine.OptCenter = NewSphereCenter;
+                            CandidateLine.OtherOptCenter = OtherNewSphereCenter;
+                          } else {
+                            CandidateLine.OptCenter = OtherNewSphereCenter;
+                            CandidateLine.OtherOptCenter = NewSphereCenter;
+                          }
+                          // if there is an equal candidate, add it to the list without clearing the list
+                          if ((CandidateLine.ShortestAngle - HULLEPSILON) < alpha) {
+                            CandidateLine.pointlist.push_back(Candidate);
+                            DoLog(0) && (Log() << Verbose(0) << "ACCEPT: We have found an equally good candidate: " << *(Candidate) << " with " << alpha << " and circumsphere's center at " << CandidateLine.OptCenter << "." << endl);
+                          } else {
+                            // remove all candidates from the list and then the list itself
+                            CandidateLine.pointlist.clear();
+                            CandidateLine.pointlist.push_back(Candidate);
+                            DoLog(0) && (Log() << Verbose(0) << "ACCEPT: We have found a better candidate: " << *(Candidate) << " with " << alpha << " and circumsphere's center at " << CandidateLine.OptCenter << "." << endl);
+                          }
+                          CandidateLine.ShortestAngle = alpha;
+                          DoLog(0) && (Log() << Verbose(0) << "INFO: There are " << CandidateLine.pointlist.size() << " candidates in the list now." << endl);
+                        } else {
+                          if ((Candidate != NULL) && (CandidateLine.pointlist.begin() != CandidateLine.pointlist.end())) {
+                            DoLog(1) && (Log() << Verbose(1) << "REJECT: Old candidate " << *(*CandidateLine.pointlist.begin()) << " with " << CandidateLine.ShortestAngle << " is better than new one " << *Candidate << " with " << alpha << " ." << endl);
+                          } else {
+                            DoLog(1) && (Log() << Verbose(1) << "REJECT: Candidate " << *Candidate << " with " << alpha << " was rejected." << endl);
+                          }
+                        }
+                      } else {
+                        DoeLog(0) && (eLog() << Verbose(1) << "REJECT: Distance to center of circumcircle is not the same from each corner of the triangle: " << fabs(radius - otherradius) << endl);
+                      }
+                    } else {
+                      DoLog(1) && (Log() << Verbose(1) << "REJECT: NewSphereCenter " << NewSphereCenter << " for " << *Candidate << " is too far away: " << radius << "." << endl);
+                    }
+                  }
+                  catch (LinearDependenceException &excp){
+                    Log() << Verbose(1) << boost::diagnostic_information(excp);
+                    Log() << Verbose(1) << "REJECT: Three points from " << *CandidateLine.BaseLine << " and Candidate " << *Candidate << " are linear-dependent." << endl;
+                  }
+                } else {
+                  if (ThirdPoint != NULL) {
+                    DoLog(1) && (Log() << Verbose(1) << "REJECT: Base triangle " << *CandidateLine.BaseLine << " and " << *ThirdPoint << " contains Candidate " << *Candidate << "." << endl);
+                  } else {
+                    DoLog(1) && (Log() << Verbose(1) << "REJECT: Base triangle " << *CandidateLine.BaseLine << " contains Candidate " << *Candidate << "." << endl);
+                  }
+                }
+              }
+            }
+          }
+    } else {
+      DoeLog(1) && (eLog() << Verbose(1) << "The projected center of the old sphere has radius " << radius << " instead of " << CircleRadius << "." << endl);
+    }
+  } else {
+    if (ThirdPoint != NULL)
+      DoLog(1) && (Log() << Verbose(1) << "Circumcircle for base line " << *CandidateLine.BaseLine << " and third node " << *ThirdPoint << " is too big!" << endl);
+    else
+      DoLog(1) && (Log() << Verbose(1) << "Circumcircle for base line " << *CandidateLine.BaseLine << " is too big!" << endl);
+  }
+
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Sorting candidate list ..." << endl);
+  if (CandidateLine.pointlist.size() > 1) {
+    CandidateLine.pointlist.unique();
+    CandidateLine.pointlist.sort(); //SortCandidates);
+  }
+
+  if ((!CandidateLine.pointlist.empty()) && (!CandidateLine.CheckValidity(RADIUS, LC))) {
+    DoeLog(0) && (eLog() << Verbose(0) << "There were other points contained in the rolling sphere as well!" << endl);
+    performCriticalExit();
+  }
+}
+;
+
+/** Finds the endpoint two lines are sharing.
+ * \param *line1 first line
+ * \param *line2 second line
+ * \return point which is shared or NULL if none
+ */
+class BoundaryPointSet *Tesselation::GetCommonEndpoint(const BoundaryLineSet * line1, const BoundaryLineSet * line2) const
+{
+  Info FunctionInfo(__func__);
+  const BoundaryLineSet * lines[2] = { line1, line2 };
+  class BoundaryPointSet *node = NULL;
+  PointMap OrderMap;
+  PointTestPair OrderTest;
+  for (int i = 0; i < 2; i++)
+    // for both lines
+    for (int j = 0; j < 2; j++) { // for both endpoints
+      OrderTest = OrderMap.insert(pair<int, class BoundaryPointSet *> (lines[i]->endpoints[j]->Nr, lines[i]->endpoints[j]));
+      if (!OrderTest.second) { // if insertion fails, we have common endpoint
+        node = OrderTest.first->second;
+        DoLog(1) && (Log() << Verbose(1) << "Common endpoint of lines " << *line1 << " and " << *line2 << " is: " << *node << "." << endl);
+        j = 2;
+        i = 2;
+        break;
+      }
+    }
+  return node;
+}
+;
+
+/** Finds the boundary points that are closest to a given Vector \a *x.
+ * \param *out output stream for debugging
+ * \param *x Vector to look from
+ * \return map of BoundaryPointSet of closest points sorted by squared distance or NULL.
+ */
+DistanceToPointMap * Tesselation::FindClosestBoundaryPointsToVector(const Vector &x, const LinkedCell* LC) const
+{
+  Info FunctionInfo(__func__);
+  PointMap::const_iterator FindPoint;
+  int N[NDIM], Nlower[NDIM], Nupper[NDIM];
+
+  if (LinesOnBoundary.empty()) {
+    DoeLog(1) && (eLog() << Verbose(1) << "There is no tesselation structure to compare the point with, please create one first." << endl);
+    return NULL;
+  }
+
+  // gather all points close to the desired one
+  LC->SetIndexToVector(x); // ignore status as we calculate bounds below sensibly
+  for (int i = 0; i < NDIM; i++) // store indices of this cell
+    N[i] = LC->n[i];
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Center cell is " << N[0] << ", " << N[1] << ", " << N[2] << " with No. " << LC->index << "." << endl);
+  DistanceToPointMap * points = new DistanceToPointMap;
+  LC->GetNeighbourBounds(Nlower, Nupper);
+  //Log() << Verbose(1) << endl;
+  for (LC->n[0] = Nlower[0]; LC->n[0] <= Nupper[0]; LC->n[0]++)
+    for (LC->n[1] = Nlower[1]; LC->n[1] <= Nupper[1]; LC->n[1]++)
+      for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
+        const TesselPointSTLList *List = LC->GetCurrentCell();
+        //Log() << Verbose(1) << "The current cell " << LC->n[0] << "," << LC->n[1] << "," << LC->n[2] << endl;
+        if (List != NULL) {
+          for (TesselPointSTLList::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
+            FindPoint = PointsOnBoundary.find((*Runner)->getNr());
+            if (FindPoint != PointsOnBoundary.end()) {
+              points->insert(DistanceToPointPair(FindPoint->second->node->DistanceSquared(x), FindPoint->second));
+              DoLog(1) && (Log() << Verbose(1) << "INFO: Putting " << *FindPoint->second << " into the list." << endl);
+            }
+          }
+        } else {
+          DoeLog(1) && (eLog() << Verbose(1) << "The current cell " << LC->n[0] << "," << LC->n[1] << "," << LC->n[2] << " is invalid!" << endl);
+        }
+      }
+
+  // check whether we found some points
+  if (points->empty()) {
+    DoeLog(1) && (eLog() << Verbose(1) << "There is no nearest point: too far away from the surface." << endl);
+    delete (points);
+    return NULL;
+  }
+  return points;
+}
+;
+
+/** Finds the boundary line that is closest to a given Vector \a *x.
+ * \param *out output stream for debugging
+ * \param *x Vector to look from
+ * \return closest BoundaryLineSet or NULL in degenerate case.
+ */
+BoundaryLineSet * Tesselation::FindClosestBoundaryLineToVector(const Vector &x, const LinkedCell* LC) const
+{
+  Info FunctionInfo(__func__);
+  // get closest points
+  DistanceToPointMap * points = FindClosestBoundaryPointsToVector(x, LC);
+  if (points == NULL) {
+    DoeLog(1) && (eLog() << Verbose(1) << "There is no nearest point: too far away from the surface." << endl);
+    return NULL;
+  }
+
+  // for each point, check its lines, remember closest
+  DoLog(1) && (Log() << Verbose(1) << "Finding closest BoundaryLine to " << x << " ... " << endl);
+  BoundaryLineSet *ClosestLine = NULL;
+  double MinDistance = -1.;
+  Vector helper;
+  Vector Center;
+  Vector BaseLine;
+  for (DistanceToPointMap::iterator Runner = points->begin(); Runner != points->end(); Runner++) {
+    for (LineMap::iterator LineRunner = Runner->second->lines.begin(); LineRunner != Runner->second->lines.end(); LineRunner++) {
+      // calculate closest point on line to desired point
+      helper = 0.5 * (((LineRunner->second)->endpoints[0]->node->getPosition()) +
+                      ((LineRunner->second)->endpoints[1]->node->getPosition()));
+      Center = (x) - helper;
+      BaseLine = ((LineRunner->second)->endpoints[0]->node->getPosition()) -
+                 ((LineRunner->second)->endpoints[1]->node->getPosition());
+      Center.ProjectOntoPlane(BaseLine);
+      const double distance = Center.NormSquared();
+      if ((ClosestLine == NULL) || (distance < MinDistance)) {
+        // additionally calculate intersection on line (whether it's on the line section or not)
+        helper = (x) - ((LineRunner->second)->endpoints[0]->node->getPosition()) - Center;
+        const double lengthA = helper.ScalarProduct(BaseLine);
+        helper = (x) - ((LineRunner->second)->endpoints[1]->node->getPosition()) - Center;
+        const double lengthB = helper.ScalarProduct(BaseLine);
+        if (lengthB * lengthA < 0) { // if have different sign
+          ClosestLine = LineRunner->second;
+          MinDistance = distance;
+          DoLog(1) && (Log() << Verbose(1) << "ACCEPT: New closest line is " << *ClosestLine << " with projected distance " << MinDistance << "." << endl);
+        } else {
+          DoLog(1) && (Log() << Verbose(1) << "REJECT: Intersection is outside of the line section: " << lengthA << " and " << lengthB << "." << endl);
+        }
+      } else {
+        DoLog(1) && (Log() << Verbose(1) << "REJECT: Point is too further away than present line: " << distance << " >> " << MinDistance << "." << endl);
+      }
+    }
+  }
+  delete (points);
+  // check whether closest line is "too close" :), then it's inside
+  if (ClosestLine == NULL) {
+    DoLog(0) && (Log() << Verbose(0) << "Is the only point, no one else is closeby." << endl);
+    return NULL;
+  }
+  return ClosestLine;
+}
+;
+
+/** Finds the triangle that is closest to a given Vector \a *x.
+ * \param *out output stream for debugging
+ * \param *x Vector to look from
+ * \return BoundaryTriangleSet of nearest triangle or NULL.
+ */
+TriangleList * Tesselation::FindClosestTrianglesToVector(const Vector &x, const LinkedCell* LC) const
+{
+  Info FunctionInfo(__func__);
+  // get closest points
+  DistanceToPointMap * points = FindClosestBoundaryPointsToVector(x, LC);
+  if (points == NULL) {
+    DoeLog(1) && (eLog() << Verbose(1) << "There is no nearest point: too far away from the surface." << endl);
+    return NULL;
+  }
+
+  // for each point, check its lines, remember closest
+  DoLog(1) && (Log() << Verbose(1) << "Finding closest BoundaryTriangle to " << x << " ... " << endl);
+  LineSet ClosestLines;
+  double MinDistance = 1e+16;
+  Vector BaseLineIntersection;
+  Vector Center;
+  Vector BaseLine;
+  Vector BaseLineCenter;
+  for (DistanceToPointMap::iterator Runner = points->begin(); Runner != points->end(); Runner++) {
+    for (LineMap::iterator LineRunner = Runner->second->lines.begin(); LineRunner != Runner->second->lines.end(); LineRunner++) {
+
+      BaseLine = ((LineRunner->second)->endpoints[0]->node->getPosition()) -
+                 ((LineRunner->second)->endpoints[1]->node->getPosition());
+      const double lengthBase = BaseLine.NormSquared();
+
+      BaseLineIntersection = (x) - ((LineRunner->second)->endpoints[0]->node->getPosition());
+      const double lengthEndA = BaseLineIntersection.NormSquared();
+
+      BaseLineIntersection = (x) - ((LineRunner->second)->endpoints[1]->node->getPosition());
+      const double lengthEndB = BaseLineIntersection.NormSquared();
+
+      if ((lengthEndA > lengthBase) || (lengthEndB > lengthBase) || ((lengthEndA < MYEPSILON) || (lengthEndB < MYEPSILON))) { // intersection would be outside, take closer endpoint
+        const double lengthEnd = std::min(lengthEndA, lengthEndB);
+        if (lengthEnd - MinDistance < -MYEPSILON) { // new best line
+          ClosestLines.clear();
+          ClosestLines.insert(LineRunner->second);
+          MinDistance = lengthEnd;
+          DoLog(1) && (Log() << Verbose(1) << "ACCEPT: Line " << *LineRunner->second << " to endpoint " << *LineRunner->second->endpoints[0]->node << " is closer with " << lengthEnd << "." << endl);
+        } else if (fabs(lengthEnd - MinDistance) < MYEPSILON) { // additional best candidate
+          ClosestLines.insert(LineRunner->second);
+          DoLog(1) && (Log() << Verbose(1) << "ACCEPT: Line " << *LineRunner->second << " to endpoint " << *LineRunner->second->endpoints[1]->node << " is equally good with " << lengthEnd << "." << endl);
+        } else { // line is worse
+          DoLog(1) && (Log() << Verbose(1) << "REJECT: Line " << *LineRunner->second << " to either endpoints is further away than present closest line candidate: " << lengthEndA << ", " << lengthEndB << ", and distance is longer than baseline:" << lengthBase << "." << endl);
+        }
+      } else { // intersection is closer, calculate
+        // calculate closest point on line to desired point
+        BaseLineIntersection = (x) - ((LineRunner->second)->endpoints[1]->node->getPosition());
+        Center = BaseLineIntersection;
+        Center.ProjectOntoPlane(BaseLine);
+        BaseLineIntersection -= Center;
+        const double distance = BaseLineIntersection.NormSquared();
+        if (Center.NormSquared() > BaseLine.NormSquared()) {
+          DoeLog(0) && (eLog() << Verbose(0) << "Algorithmic error: In second case we have intersection outside of baseline!" << endl);
+        }
+        if ((ClosestLines.empty()) || (distance < MinDistance)) {
+          ClosestLines.insert(LineRunner->second);
+          MinDistance = distance;
+          DoLog(1) && (Log() << Verbose(1) << "ACCEPT: Intersection in between endpoints, new closest line " << *LineRunner->second << " is " << *ClosestLines.begin() << " with projected distance " << MinDistance << "." << endl);
+        } else {
+          DoLog(2) && (Log() << Verbose(2) << "REJECT: Point is further away from line " << *LineRunner->second << " than present closest line: " << distance << " >> " << MinDistance << "." << endl);
+        }
+      }
+    }
+  }
+  delete (points);
+
+  // check whether closest line is "too close" :), then it's inside
+  if (ClosestLines.empty()) {
+    DoLog(0) && (Log() << Verbose(0) << "Is the only point, no one else is closeby." << endl);
+    return NULL;
+  }
+  TriangleList * candidates = new TriangleList;
+  for (LineSet::iterator LineRunner = ClosestLines.begin(); LineRunner != ClosestLines.end(); LineRunner++)
+    for (TriangleMap::iterator Runner = (*LineRunner)->triangles.begin(); Runner != (*LineRunner)->triangles.end(); Runner++) {
+      candidates->push_back(Runner->second);
+    }
+  return candidates;
+}
+;
+
+/** Finds closest triangle to a point.
+ * This basically just takes care of the degenerate case, which is not handled in FindClosestTrianglesToPoint().
+ * \param *out output stream for debugging
+ * \param *x Vector to look from
+ * \param &distance contains found distance on return
+ * \return list of BoundaryTriangleSet of nearest triangles or NULL.
+ */
+class BoundaryTriangleSet * Tesselation::FindClosestTriangleToVector(const Vector &x, const LinkedCell* LC) const
+{
+  Info FunctionInfo(__func__);
+  class BoundaryTriangleSet *result = NULL;
+  TriangleList *triangles = FindClosestTrianglesToVector(x, LC);
+  TriangleList candidates;
+  Vector Center;
+  Vector helper;
+
+  if ((triangles == NULL) || (triangles->empty()))
+    return NULL;
+
+  // go through all and pick the one with the best alignment to x
+  double MinAlignment = 2. * M_PI;
+  for (TriangleList::iterator Runner = triangles->begin(); Runner != triangles->end(); Runner++) {
+    (*Runner)->GetCenter(Center);
+    helper = (x) - Center;
+    const double Alignment = helper.Angle((*Runner)->NormalVector);
+    if (Alignment < MinAlignment) {
+      result = *Runner;
+      MinAlignment = Alignment;
+      DoLog(1) && (Log() << Verbose(1) << "ACCEPT: Triangle " << *result << " is better aligned with " << MinAlignment << "." << endl);
+    } else {
+      DoLog(1) && (Log() << Verbose(1) << "REJECT: Triangle " << *result << " is worse aligned with " << MinAlignment << "." << endl);
+    }
+  }
+  delete (triangles);
+
+  return result;
+}
+;
+
+/** Checks whether the provided Vector is within the Tesselation structure.
+ * Basically calls Tesselation::GetDistanceToSurface() and checks the sign of the return value.
+ * @param point of which to check the position
+ * @param *LC LinkedCell structure
+ *
+ * @return true if the point is inside the Tesselation structure, false otherwise
+ */
+bool Tesselation::IsInnerPoint(const Vector &Point, const LinkedCell* const LC) const
+{
+  Info FunctionInfo(__func__);
+  TriangleIntersectionList Intersections(Point, this, LC);
+
+  return Intersections.IsInside();
+}
+;
+
+/** Returns the distance to the surface given by the tesselation.
+ * Calls FindClosestTriangleToVector() and checks whether the resulting triangle's BoundaryTriangleSet#NormalVector points
+ * towards or away from the given \a &Point. Additionally, we check whether it's normal to the normal vector, i.e. on the
+ * closest triangle's plane. Then, we have to check whether \a Point is inside the triangle or not to determine whether it's
+ * an inside or outside point. This is done by calling BoundaryTriangleSet::GetIntersectionInsideTriangle().
+ * In the end we additionally find the point on the triangle who was smallest distance to \a Point:
+ *  -# Separate distance from point to center in vector in NormalDirection and on the triangle plane.
+ *  -# Check whether vector on triangle plane points inside the triangle or crosses triangle bounds.
+ *  -# If inside, take it to calculate closest distance
+ *  -# If not, take intersection with BoundaryLine as distance
+ *
+ * @note distance is squared despite it still contains a sign to determine in-/outside!
+ *
+ * @param point of which to check the position
+ * @param *LC LinkedCell structure
+ *
+ * @return >0 if outside, ==0 if on surface, <0 if inside
+ */
+double Tesselation::GetDistanceSquaredToTriangle(const Vector &Point, const BoundaryTriangleSet* const triangle) const
+{
+  Info FunctionInfo(__func__);
+  Vector Center;
+  Vector helper;
+  Vector DistanceToCenter;
+  Vector Intersection;
+  double distance = 0.;
+
+  if (triangle == NULL) {// is boundary point or only point in point cloud?
+    DoLog(1) && (Log() << Verbose(1) << "No triangle given!" << endl);
+    return -1.;
+  } else {
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Closest triangle found is " << *triangle << " with normal vector " << triangle->NormalVector << "." << endl);
+  }
+
+  triangle->GetCenter(Center);
+  DoLog(2) && (Log() << Verbose(2) << "INFO: Central point of the triangle is " << Center << "." << endl);
+  DistanceToCenter = Center - Point;
+  DoLog(2) && (Log() << Verbose(2) << "INFO: Vector from point to test to center is " << DistanceToCenter << "." << endl);
+
+  // check whether we are on boundary
+  if (fabs(DistanceToCenter.ScalarProduct(triangle->NormalVector)) < MYEPSILON) {
+    // calculate whether inside of triangle
+    DistanceToCenter = Point + triangle->NormalVector; // points outside
+    Center = Point - triangle->NormalVector; // points towards MolCenter
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Calling Intersection with " << Center << " and " << DistanceToCenter << "." << endl);
+    if (triangle->GetIntersectionInsideTriangle(Center, DistanceToCenter, Intersection)) {
+      DoLog(1) && (Log() << Verbose(1) << Point << " is inner point: sufficiently close to boundary, " << Intersection << "." << endl);
+      return 0.;
+    } else {
+      DoLog(1) && (Log() << Verbose(1) << Point << " is NOT an inner point: on triangle plane but outside of triangle bounds." << endl);
+      return false;
+    }
+  } else {
+    // calculate smallest distance
+    distance = triangle->GetClosestPointInsideTriangle(Point, Intersection);
+    DoLog(1) && (Log() << Verbose(1) << "Closest point on triangle is " << Intersection << "." << endl);
+
+    // then check direction to boundary
+    if (DistanceToCenter.ScalarProduct(triangle->NormalVector) > MYEPSILON) {
+      DoLog(1) && (Log() << Verbose(1) << Point << " is an inner point, " << distance << " below surface." << endl);
+      return -distance;
+    } else {
+      DoLog(1) && (Log() << Verbose(1) << Point << " is NOT an inner point, " << distance << " above surface." << endl);
+      return +distance;
+    }
+  }
+}
+;
+
+/** Calculates minimum distance from \a&Point to a tesselated surface.
+ * Combines \sa FindClosestTrianglesToVector() and \sa GetDistanceSquaredToTriangle().
+ * \param &Point point to calculate distance from
+ * \param *LC needed for finding closest points fast
+ * \return distance squared to closest point on surface
+ */
+double Tesselation::GetDistanceToSurface(const Vector &Point, const LinkedCell* const LC) const
+{
+  Info FunctionInfo(__func__);
+  TriangleIntersectionList Intersections(Point, this, LC);
+
+  return Intersections.GetSmallestDistance();
+}
+;
+
+/** Calculates minimum distance from \a&Point to a tesselated surface.
+ * Combines \sa FindClosestTrianglesToVector() and \sa GetDistanceSquaredToTriangle().
+ * \param &Point point to calculate distance from
+ * \param *LC needed for finding closest points fast
+ * \return distance squared to closest point on surface
+ */
+BoundaryTriangleSet * Tesselation::GetClosestTriangleOnSurface(const Vector &Point, const LinkedCell* const LC) const
+{
+  Info FunctionInfo(__func__);
+  TriangleIntersectionList Intersections(Point, this, LC);
+
+  return Intersections.GetClosestTriangle();
+}
+;
+
+/** Gets all points connected to the provided point by triangulation lines.
+ *
+ * @param *Point of which get all connected points
+ *
+ * @return set of the all points linked to the provided one
+ */
+TesselPointSet * Tesselation::GetAllConnectedPoints(const TesselPoint* const Point) const
+{
+  Info FunctionInfo(__func__);
+  TesselPointSet *connectedPoints = new TesselPointSet;
+  class BoundaryPointSet *ReferencePoint = NULL;
+  TesselPoint* current;
+  bool takePoint = false;
+  // find the respective boundary point
+  PointMap::const_iterator PointRunner = PointsOnBoundary.find(Point->getNr());
+  if (PointRunner != PointsOnBoundary.end()) {
+    ReferencePoint = PointRunner->second;
+  } else {
+    DoeLog(2) && (eLog() << Verbose(2) << "GetAllConnectedPoints() could not find the BoundaryPoint belonging to " << *Point << "." << endl);
+    ReferencePoint = NULL;
+  }
+
+  // little trick so that we look just through lines connect to the BoundaryPoint
+  // OR fall-back to look through all lines if there is no such BoundaryPoint
+  const LineMap *Lines;
+  ;
+  if (ReferencePoint != NULL)
+    Lines = &(ReferencePoint->lines);
+  else
+    Lines = &LinesOnBoundary;
+  LineMap::const_iterator findLines = Lines->begin();
+  while (findLines != Lines->end()) {
+    takePoint = false;
+
+    if (findLines->second->endpoints[0]->Nr == Point->getNr()) {
+      takePoint = true;
+      current = findLines->second->endpoints[1]->node;
+    } else if (findLines->second->endpoints[1]->Nr == Point->getNr()) {
+      takePoint = true;
+      current = findLines->second->endpoints[0]->node;
+    }
+
+    if (takePoint) {
+      DoLog(1) && (Log() << Verbose(1) << "INFO: Endpoint " << *current << " of line " << *(findLines->second) << " is enlisted." << endl);
+      connectedPoints->insert(current);
+    }
+
+    findLines++;
+  }
+
+  if (connectedPoints->empty()) { // if have not found any points
+    DoeLog(1) && (eLog() << Verbose(1) << "We have not found any connected points to " << *Point << "." << endl);
+    return NULL;
+  }
+
+  return connectedPoints;
+}
+;
+
+/** Gets all points connected to the provided point by triangulation lines, ordered such that we have the circle round the point.
+ * Maps them down onto the plane designated by the axis \a *Point and \a *Reference. The center of all points
+ * connected in the tesselation to \a *Point is mapped to spherical coordinates with the zero angle being given
+ * by the mapped down \a *Reference. Hence, the biggest and the smallest angles are those of the two shanks of the
+ * triangle we are looking for.
+ *
+ * @param *out output stream for debugging
+ * @param *SetOfNeighbours all points for which the angle should be calculated
+ * @param *Point of which get all connected points
+ * @param *Reference Reference vector for zero angle or NULL for no preference
+ * @return list of the all points linked to the provided one
+ */
+TesselPointList * Tesselation::GetCircleOfConnectedTriangles(TesselPointSet *SetOfNeighbours, const TesselPoint* const Point, const Vector &Reference) const
+{
+  Info FunctionInfo(__func__);
+  map<double, TesselPoint*> anglesOfPoints;
+  TesselPointList *connectedCircle = new TesselPointList;
+  Vector PlaneNormal;
+  Vector AngleZero;
+  Vector OrthogonalVector;
+  Vector helper;
+  const TesselPoint * const TrianglePoints[3] = { Point, NULL, NULL };
+  TriangleList *triangles = NULL;
+
+  if (SetOfNeighbours == NULL) {
+    DoeLog(2) && (eLog() << Verbose(2) << "Could not find any connected points!" << endl);
+    delete (connectedCircle);
+    return NULL;
+  }
+
+  // calculate central point
+  triangles = FindTriangles(TrianglePoints);
+  if ((triangles != NULL) && (!triangles->empty())) {
+    for (TriangleList::iterator Runner = triangles->begin(); Runner != triangles->end(); Runner++)
+      PlaneNormal += (*Runner)->NormalVector;
+  } else {
+    DoeLog(0) && (eLog() << Verbose(0) << "Could not find any triangles for point " << *Point << "." << endl);
+    performCriticalExit();
+  }
+  PlaneNormal.Scale(1.0 / triangles->size());
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Calculated PlaneNormal of all circle points is " << PlaneNormal << "." << endl);
+  PlaneNormal.Normalize();
+
+  // construct one orthogonal vector
+  AngleZero = (Reference) - (Point->getPosition());
+  AngleZero.ProjectOntoPlane(PlaneNormal);
+  if ((AngleZero.NormSquared() < MYEPSILON)) {
+    DoLog(1) && (Log() << Verbose(1) << "Using alternatively " << (*SetOfNeighbours->begin())->getPosition() << " as angle 0 referencer." << endl);
+    AngleZero = ((*SetOfNeighbours->begin())->getPosition()) - (Point->getPosition());
+    AngleZero.ProjectOntoPlane(PlaneNormal);
+    if (AngleZero.NormSquared() < MYEPSILON) {
+      DoeLog(0) && (eLog() << Verbose(0) << "CRITIAL: AngleZero is 0 even with alternative reference. The algorithm has to be changed here!" << endl);
+      performCriticalExit();
+    }
+  }
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Reference vector on this plane representing angle 0 is " << AngleZero << "." << endl);
+  if (AngleZero.NormSquared() > MYEPSILON)
+    OrthogonalVector = Plane(PlaneNormal, AngleZero,0).getNormal();
+  else
+    OrthogonalVector.MakeNormalTo(PlaneNormal);
+  DoLog(1) && (Log() << Verbose(1) << "INFO: OrthogonalVector on plane is " << OrthogonalVector << "." << endl);
+
+  // go through all connected points and calculate angle
+  for (TesselPointSet::iterator listRunner = SetOfNeighbours->begin(); listRunner != SetOfNeighbours->end(); listRunner++) {
+    helper = ((*listRunner)->getPosition()) - (Point->getPosition());
+    helper.ProjectOntoPlane(PlaneNormal);
+    double angle = GetAngle(helper, AngleZero, OrthogonalVector);
+    DoLog(0) && (Log() << Verbose(0) << "INFO: Calculated angle is " << angle << " for point " << **listRunner << "." << endl);
+    anglesOfPoints.insert(pair<double, TesselPoint*> (angle, (*listRunner)));
+  }
+
+  for (map<double, TesselPoint*>::iterator AngleRunner = anglesOfPoints.begin(); AngleRunner != anglesOfPoints.end(); AngleRunner++) {
+    connectedCircle->push_back(AngleRunner->second);
+  }
+
+  return connectedCircle;
+}
+
+/** Gets all points connected to the provided point by triangulation lines, ordered such that we have the circle round the point.
+ * Maps them down onto the plane designated by the axis \a *Point and \a *Reference. The center of all points
+ * connected in the tesselation to \a *Point is mapped to spherical coordinates with the zero angle being given
+ * by the mapped down \a *Reference. Hence, the biggest and the smallest angles are those of the two shanks of the
+ * triangle we are looking for.
+ *
+ * @param *SetOfNeighbours all points for which the angle should be calculated
+ * @param *Point of which get all connected points
+ * @param *Reference Reference vector for zero angle or (0,0,0) for no preference
+ * @return list of the all points linked to the provided one
+ */
+TesselPointList * Tesselation::GetCircleOfSetOfPoints(TesselPointSet *SetOfNeighbours, const TesselPoint* const Point, const Vector &Reference) const
+{
+  Info FunctionInfo(__func__);
+  map<double, TesselPoint*> anglesOfPoints;
+  TesselPointList *connectedCircle = new TesselPointList;
+  Vector center;
+  Vector PlaneNormal;
+  Vector AngleZero;
+  Vector OrthogonalVector;
+  Vector helper;
+
+  if (SetOfNeighbours == NULL) {
+    DoeLog(2) && (eLog() << Verbose(2) << "Could not find any connected points!" << endl);
+    delete (connectedCircle);
+    return NULL;
+  }
+
+  // check whether there's something to do
+  if (SetOfNeighbours->size() < 3) {
+    for (TesselPointSet::iterator TesselRunner = SetOfNeighbours->begin(); TesselRunner != SetOfNeighbours->end(); TesselRunner++)
+      connectedCircle->push_back(*TesselRunner);
+    return connectedCircle;
+  }
+
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Point is " << *Point << " and Reference is " << Reference << "." << endl);
+  // calculate central point
+  TesselPointSet::const_iterator TesselA = SetOfNeighbours->begin();
+  TesselPointSet::const_iterator TesselB = SetOfNeighbours->begin();
+  TesselPointSet::const_iterator TesselC = SetOfNeighbours->begin();
+  TesselB++;
+  TesselC++;
+  TesselC++;
+  int counter = 0;
+  while (TesselC != SetOfNeighbours->end()) {
+    helper = Plane(((*TesselA)->getPosition()),
+                   ((*TesselB)->getPosition()),
+                   ((*TesselC)->getPosition())).getNormal();
+    DoLog(0) && (Log() << Verbose(0) << "Making normal vector out of " << *(*TesselA) << ", " << *(*TesselB) << " and " << *(*TesselC) << ":" << helper << endl);
+    counter++;
+    TesselA++;
+    TesselB++;
+    TesselC++;
+    PlaneNormal += helper;
+  }
+  //Log() << Verbose(0) << "Summed vectors " << center << "; number of points " << connectedPoints.size()
+  //  << "; scale factor " << counter;
+  PlaneNormal.Scale(1.0 / (double) counter);
+  //  Log() << Verbose(1) << "INFO: Calculated center of all circle points is " << center << "." << endl;
+  //
+  //  // projection plane of the circle is at the closes Point and normal is pointing away from center of all circle points
+  //  PlaneNormal.CopyVector(Point->node);
+  //  PlaneNormal.SubtractVector(&center);
+  //  PlaneNormal.Normalize();
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Calculated plane normal of circle is " << PlaneNormal << "." << endl);
+
+  // construct one orthogonal vector
+  if (!Reference.IsZero()) {
+    AngleZero = (Reference) - (Point->getPosition());
+    AngleZero.ProjectOntoPlane(PlaneNormal);
+  }
+  if ((Reference.IsZero()) || (AngleZero.NormSquared() < MYEPSILON )) {
+    DoLog(1) && (Log() << Verbose(1) << "Using alternatively " << (*SetOfNeighbours->begin())->getPosition() << " as angle 0 referencer." << endl);
+    AngleZero = ((*SetOfNeighbours->begin())->getPosition()) - (Point->getPosition());
+    AngleZero.ProjectOntoPlane(PlaneNormal);
+    if (AngleZero.NormSquared() < MYEPSILON) {
+      DoeLog(0) && (eLog() << Verbose(0) << "CRITIAL: AngleZero is 0 even with alternative reference. The algorithm has to be changed here!" << endl);
+      performCriticalExit();
+    }
+  }
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Reference vector on this plane representing angle 0 is " << AngleZero << "." << endl);
+  if (AngleZero.NormSquared() > MYEPSILON)
+    OrthogonalVector = Plane(PlaneNormal, AngleZero,0).getNormal();
+  else
+    OrthogonalVector.MakeNormalTo(PlaneNormal);
+  DoLog(1) && (Log() << Verbose(1) << "INFO: OrthogonalVector on plane is " << OrthogonalVector << "." << endl);
+
+  // go through all connected points and calculate angle
+  pair<map<double, TesselPoint*>::iterator, bool> InserterTest;
+  for (TesselPointSet::iterator listRunner = SetOfNeighbours->begin(); listRunner != SetOfNeighbours->end(); listRunner++) {
+    helper = ((*listRunner)->getPosition()) - (Point->getPosition());
+    helper.ProjectOntoPlane(PlaneNormal);
+    double angle = GetAngle(helper, AngleZero, OrthogonalVector);
+    if (angle > M_PI) // the correction is of no use here (and not desired)
+      angle = 2. * M_PI - angle;
+    DoLog(0) && (Log() << Verbose(0) << "INFO: Calculated angle between " << helper << " and " << AngleZero << " is " << angle << " for point " << **listRunner << "." << endl);
+    InserterTest = anglesOfPoints.insert(pair<double, TesselPoint*> (angle, (*listRunner)));
+    if (!InserterTest.second) {
+      DoeLog(0) && (eLog() << Verbose(0) << "GetCircleOfSetOfPoints() got two atoms with same angle: " << *((InserterTest.first)->second) << " and " << (*listRunner) << endl);
+      performCriticalExit();
+    }
+  }
+
+  for (map<double, TesselPoint*>::iterator AngleRunner = anglesOfPoints.begin(); AngleRunner != anglesOfPoints.end(); AngleRunner++) {
+    connectedCircle->push_back(AngleRunner->second);
+  }
+
+  return connectedCircle;
+}
+
+/** Gets all points connected to the provided point by triangulation lines, ordered such that we walk along a closed path.
+ *
+ * @param *out output stream for debugging
+ * @param *Point of which get all connected points
+ * @return list of the all points linked to the provided one
+ */
+ListOfTesselPointList * Tesselation::GetPathsOfConnectedPoints(const TesselPoint* const Point) const
+{
+  Info FunctionInfo(__func__);
+  map<double, TesselPoint*> anglesOfPoints;
+  list<TesselPointList *> *ListOfPaths = new list<TesselPointList *> ;
+  TesselPointList *connectedPath = NULL;
+  Vector center;
+  Vector PlaneNormal;
+  Vector AngleZero;
+  Vector OrthogonalVector;
+  Vector helper;
+  class BoundaryPointSet *ReferencePoint = NULL;
+  class BoundaryPointSet *CurrentPoint = NULL;
+  class BoundaryTriangleSet *triangle = NULL;
+  class BoundaryLineSet *CurrentLine = NULL;
+  class BoundaryLineSet *StartLine = NULL;
+  // find the respective boundary point
+  PointMap::const_iterator PointRunner = PointsOnBoundary.find(Point->getNr());
+  if (PointRunner != PointsOnBoundary.end()) {
+    ReferencePoint = PointRunner->second;
+  } else {
+    DoeLog(1) && (eLog() << Verbose(1) << "GetPathOfConnectedPoints() could not find the BoundaryPoint belonging to " << *Point << "." << endl);
+    return NULL;
+  }
+
+  map<class BoundaryLineSet *, bool> TouchedLine;
+  map<class BoundaryTriangleSet *, bool> TouchedTriangle;
+  map<class BoundaryLineSet *, bool>::iterator LineRunner;
+  map<class BoundaryTriangleSet *, bool>::iterator TriangleRunner;
+  for (LineMap::iterator Runner = ReferencePoint->lines.begin(); Runner != ReferencePoint->lines.end(); Runner++) {
+    TouchedLine.insert(pair<class BoundaryLineSet *, bool> (Runner->second, false));
+    for (TriangleMap::iterator Sprinter = Runner->second->triangles.begin(); Sprinter != Runner->second->triangles.end(); Sprinter++)
+      TouchedTriangle.insert(pair<class BoundaryTriangleSet *, bool> (Sprinter->second, false));
+  }
+  if (!ReferencePoint->lines.empty()) {
+    for (LineMap::iterator runner = ReferencePoint->lines.begin(); runner != ReferencePoint->lines.end(); runner++) {
+      LineRunner = TouchedLine.find(runner->second);
+      if (LineRunner == TouchedLine.end()) {
+        DoeLog(1) && (eLog() << Verbose(1) << "I could not find " << *runner->second << " in the touched list." << endl);
+      } else if (!LineRunner->second) {
+        LineRunner->second = true;
+        connectedPath = new TesselPointList;
+        triangle = NULL;
+        CurrentLine = runner->second;
+        StartLine = CurrentLine;
+        CurrentPoint = CurrentLine->GetOtherEndpoint(ReferencePoint);
+        DoLog(1) && (Log() << Verbose(1) << "INFO: Beginning path retrieval at " << *CurrentPoint << " of line " << *CurrentLine << "." << endl);
+        do {
+          // push current one
+          DoLog(1) && (Log() << Verbose(1) << "INFO: Putting " << *CurrentPoint << " at end of path." << endl);
+          connectedPath->push_back(CurrentPoint->node);
+
+          // find next triangle
+          for (TriangleMap::iterator Runner = CurrentLine->triangles.begin(); Runner != CurrentLine->triangles.end(); Runner++) {
+            DoLog(1) && (Log() << Verbose(1) << "INFO: Inspecting triangle " << *Runner->second << "." << endl);
+            if ((Runner->second != triangle)) { // look for first triangle not equal to old one
+              triangle = Runner->second;
+              TriangleRunner = TouchedTriangle.find(triangle);
+              if (TriangleRunner != TouchedTriangle.end()) {
+                if (!TriangleRunner->second) {
+                  TriangleRunner->second = true;
+                  DoLog(1) && (Log() << Verbose(1) << "INFO: Connecting triangle is " << *triangle << "." << endl);
+                  break;
+                } else {
+                  DoLog(1) && (Log() << Verbose(1) << "INFO: Skipping " << *triangle << ", as we have already visited it." << endl);
+                  triangle = NULL;
+                }
+              } else {
+                DoeLog(1) && (eLog() << Verbose(1) << "I could not find " << *triangle << " in the touched list." << endl);
+                triangle = NULL;
+              }
+            }
+          }
+          if (triangle == NULL)
+            break;
+          // find next line
+          for (int i = 0; i < 3; i++) {
+            if ((triangle->lines[i] != CurrentLine) && (triangle->lines[i]->ContainsBoundaryPoint(ReferencePoint))) { // not the current line and still containing Point
+              CurrentLine = triangle->lines[i];
+              DoLog(1) && (Log() << Verbose(1) << "INFO: Connecting line is " << *CurrentLine << "." << endl);
+              break;
+            }
+          }
+          LineRunner = TouchedLine.find(CurrentLine);
+          if (LineRunner == TouchedLine.end())
+            DoeLog(1) && (eLog() << Verbose(1) << "I could not find " << *CurrentLine << " in the touched list." << endl);
+          else
+            LineRunner->second = true;
+          // find next point
+          CurrentPoint = CurrentLine->GetOtherEndpoint(ReferencePoint);
+
+        } while (CurrentLine != StartLine);
+        // last point is missing, as it's on start line
+        DoLog(1) && (Log() << Verbose(1) << "INFO: Putting " << *CurrentPoint << " at end of path." << endl);
+        if (StartLine->GetOtherEndpoint(ReferencePoint)->node != connectedPath->back())
+          connectedPath->push_back(StartLine->GetOtherEndpoint(ReferencePoint)->node);
+
+        ListOfPaths->push_back(connectedPath);
+      } else {
+        DoLog(1) && (Log() << Verbose(1) << "INFO: Skipping " << *runner->second << ", as we have already visited it." << endl);
+      }
+    }
+  } else {
+    DoeLog(1) && (eLog() << Verbose(1) << "There are no lines attached to " << *ReferencePoint << "." << endl);
+  }
+
+  return ListOfPaths;
+}
+
+/** Gets all closed paths on the circle of points connected to the provided point by triangulation lines, if this very point is removed.
+ * From GetPathsOfConnectedPoints() extracts all single loops of intracrossing paths in the list of closed paths.
+ * @param *out output stream for debugging
+ * @param *Point of which get all connected points
+ * @return list of the closed paths
+ */
+ListOfTesselPointList * Tesselation::GetClosedPathsOfConnectedPoints(const TesselPoint* const Point) const
+{
+  Info FunctionInfo(__func__);
+  list<TesselPointList *> *ListofPaths = GetPathsOfConnectedPoints(Point);
+  list<TesselPointList *> *ListofClosedPaths = new list<TesselPointList *> ;
+  TesselPointList *connectedPath = NULL;
+  TesselPointList *newPath = NULL;
+  int count = 0;
+  TesselPointList::iterator CircleRunner;
+  TesselPointList::iterator CircleStart;
+
+  for (list<TesselPointList *>::iterator ListRunner = ListofPaths->begin(); ListRunner != ListofPaths->end(); ListRunner++) {
+    connectedPath = *ListRunner;
+
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Current path is " << connectedPath << "." << endl);
+
+    // go through list, look for reappearance of starting Point and count
+    CircleStart = connectedPath->begin();
+    // go through list, look for reappearance of starting Point and create list
+    TesselPointList::iterator Marker = CircleStart;
+    for (CircleRunner = CircleStart; CircleRunner != connectedPath->end(); CircleRunner++) {
+      if ((*CircleRunner == *CircleStart) && (CircleRunner != CircleStart)) { // is not the very first point
+        // we have a closed circle from Marker to new Marker
+        DoLog(1) && (Log() << Verbose(1) << count + 1 << ". closed path consists of: ");
+        newPath = new TesselPointList;
+        TesselPointList::iterator CircleSprinter = Marker;
+        for (; CircleSprinter != CircleRunner; CircleSprinter++) {
+          newPath->push_back(*CircleSprinter);
+          DoLog(0) && (Log() << Verbose(0) << (**CircleSprinter) << " <-> ");
+        }
+        DoLog(0) && (Log() << Verbose(0) << ".." << endl);
+        count++;
+        Marker = CircleRunner;
+
+        // add to list
+        ListofClosedPaths->push_back(newPath);
+      }
+    }
+  }
+  DoLog(1) && (Log() << Verbose(1) << "INFO: " << count << " closed additional path(s) have been created." << endl);
+
+  // delete list of paths
+  while (!ListofPaths->empty()) {
+    connectedPath = *(ListofPaths->begin());
+    ListofPaths->remove(connectedPath);
+    delete (connectedPath);
+  }
+  delete (ListofPaths);
+
+  // exit
+  return ListofClosedPaths;
+}
+;
+
+/** Gets all belonging triangles for a given BoundaryPointSet.
+ * \param *out output stream for debugging
+ * \param *Point BoundaryPoint
+ * \return pointer to allocated list of triangles
+ */
+TriangleSet *Tesselation::GetAllTriangles(const BoundaryPointSet * const Point) const
+{
+  Info FunctionInfo(__func__);
+  TriangleSet *connectedTriangles = new TriangleSet;
+
+  if (Point == NULL) {
+    DoeLog(1) && (eLog() << Verbose(1) << "Point given is NULL." << endl);
+  } else {
+    // go through its lines and insert all triangles
+    for (LineMap::const_iterator LineRunner = Point->lines.begin(); LineRunner != Point->lines.end(); LineRunner++)
+      for (TriangleMap::iterator TriangleRunner = (LineRunner->second)->triangles.begin(); TriangleRunner != (LineRunner->second)->triangles.end(); TriangleRunner++) {
+        connectedTriangles->insert(TriangleRunner->second);
+      }
+  }
+
+  return connectedTriangles;
+}
+;
+
+/** Removes a boundary point from the envelope while keeping it closed.
+ * We remove the old triangles connected to the point and re-create new triangles to close the surface following this ansatz:
+ *  -# a closed path(s) of boundary points surrounding the point to be removed is constructed
+ *  -# on each closed path, we pick three adjacent points, create a triangle with them and subtract the middle point from the path
+ *  -# we advance two points (i.e. the next triangle will start at the ending point of the last triangle) and continue as before
+ *  -# the surface is closed, when the path is empty
+ * Thereby, we (hopefully) make sure that the removed points remains beneath the surface (this is checked via IsInnerPoint eventually).
+ * \param *out output stream for debugging
+ * \param *point point to be removed
+ * \return volume added to the volume inside the tesselated surface by the removal
+ */
+double Tesselation::RemovePointFromTesselatedSurface(class BoundaryPointSet *point)
+{
+  class BoundaryLineSet *line = NULL;
+  class BoundaryTriangleSet *triangle = NULL;
+  Vector OldPoint, NormalVector;
+  double volume = 0;
+  int count = 0;
+
+  if (point == NULL) {
+    DoeLog(1) && (eLog() << Verbose(1) << "Cannot remove the point " << point << ", it's NULL!" << endl);
+    return 0.;
+  } else
+    DoLog(0) && (Log() << Verbose(0) << "Removing point " << *point << " from tesselated boundary ..." << endl);
+
+  // copy old location for the volume
+  OldPoint = (point->node->getPosition());
+
+  // get list of connected points
+  if (point->lines.empty()) {
+    DoeLog(1) && (eLog() << Verbose(1) << "Cannot remove the point " << *point << ", it's connected to no lines!" << endl);
+    return 0.;
+  }
+
+  list<TesselPointList *> *ListOfClosedPaths = GetClosedPathsOfConnectedPoints(point->node);
+  TesselPointList *connectedPath = NULL;
+
+  // gather all triangles
+  for (LineMap::iterator LineRunner = point->lines.begin(); LineRunner != point->lines.end(); LineRunner++)
+    count += LineRunner->second->triangles.size();
+  TriangleMap Candidates;
+  for (LineMap::iterator LineRunner = point->lines.begin(); LineRunner != point->lines.end(); LineRunner++) {
+    line = LineRunner->second;
+    for (TriangleMap::iterator TriangleRunner = line->triangles.begin(); TriangleRunner != line->triangles.end(); TriangleRunner++) {
+      triangle = TriangleRunner->second;
+      Candidates.insert(TrianglePair(triangle->Nr, triangle));
+    }
+  }
+
+  // remove all triangles
+  count = 0;
+  NormalVector.Zero();
+  for (TriangleMap::iterator Runner = Candidates.begin(); Runner != Candidates.end(); Runner++) {
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Removing triangle " << *(Runner->second) << "." << endl);
+    NormalVector -= Runner->second->NormalVector; // has to point inward
+    RemoveTesselationTriangle(Runner->second);
+    count++;
+  }
+  DoLog(1) && (Log() << Verbose(1) << count << " triangles were removed." << endl);
+
+  list<TesselPointList *>::iterator ListAdvance = ListOfClosedPaths->begin();
+  list<TesselPointList *>::iterator ListRunner = ListAdvance;
+  TriangleMap::iterator NumberRunner = Candidates.begin();
+  TesselPointList::iterator StartNode, MiddleNode, EndNode;
+  double angle;
+  double smallestangle;
+  Vector Point, Reference, OrthogonalVector;
+  if (count > 2) { // less than three triangles, then nothing will be created
+    class TesselPoint *TriangleCandidates[3];
+    count = 0;
+    for (; ListRunner != ListOfClosedPaths->end(); ListRunner = ListAdvance) { // go through all closed paths
+      if (ListAdvance != ListOfClosedPaths->end())
+        ListAdvance++;
+
+      connectedPath = *ListRunner;
+      // re-create all triangles by going through connected points list
+      LineList NewLines;
+      for (; !connectedPath->empty();) {
+        // search middle node with widest angle to next neighbours
+        EndNode = connectedPath->end();
+        smallestangle = 0.;
+        for (MiddleNode = connectedPath->begin(); MiddleNode != connectedPath->end(); MiddleNode++) {
+          DoLog(1) && (Log() << Verbose(1) << "INFO: MiddleNode is " << **MiddleNode << "." << endl);
+          // construct vectors to next and previous neighbour
+          StartNode = MiddleNode;
+          if (StartNode == connectedPath->begin())
+            StartNode = connectedPath->end();
+          StartNode--;
+          //Log() << Verbose(3) << "INFO: StartNode is " << **StartNode << "." << endl;
+          Point = ((*StartNode)->getPosition()) - ((*MiddleNode)->getPosition());
+          StartNode = MiddleNode;
+          StartNode++;
+          if (StartNode == connectedPath->end())
+            StartNode = connectedPath->begin();
+          //Log() << Verbose(3) << "INFO: EndNode is " << **StartNode << "." << endl;
+          Reference = ((*StartNode)->getPosition()) - ((*MiddleNode)->getPosition());
+          OrthogonalVector = ((*MiddleNode)->getPosition()) - OldPoint;
+          OrthogonalVector.MakeNormalTo(Reference);
+          angle = GetAngle(Point, Reference, OrthogonalVector);
+          //if (angle < M_PI)  // no wrong-sided triangles, please?
+          if (fabs(angle - M_PI) < fabs(smallestangle - M_PI)) { // get straightest angle (i.e. construct those triangles with smallest area first)
+            smallestangle = angle;
+            EndNode = MiddleNode;
+          }
+        }
+        MiddleNode = EndNode;
+        if (MiddleNode == connectedPath->end()) {
+          DoeLog(0) && (eLog() << Verbose(0) << "CRITICAL: Could not find a smallest angle!" << endl);
+          performCriticalExit();
+        }
+        StartNode = MiddleNode;
+        if (StartNode == connectedPath->begin())
+          StartNode = connectedPath->end();
+        StartNode--;
+        EndNode++;
+        if (EndNode == connectedPath->end())
+          EndNode = connectedPath->begin();
+        DoLog(2) && (Log() << Verbose(2) << "INFO: StartNode is " << **StartNode << "." << endl);
+        DoLog(2) && (Log() << Verbose(2) << "INFO: MiddleNode is " << **MiddleNode << "." << endl);
+        DoLog(2) && (Log() << Verbose(2) << "INFO: EndNode is " << **EndNode << "." << endl);
+        DoLog(1) && (Log() << Verbose(1) << "INFO: Attempting to create triangle " << (*StartNode)->getName() << ", " << (*MiddleNode)->getName() << " and " << (*EndNode)->getName() << "." << endl);
+        TriangleCandidates[0] = *StartNode;
+        TriangleCandidates[1] = *MiddleNode;
+        TriangleCandidates[2] = *EndNode;
+        triangle = GetPresentTriangle(TriangleCandidates);
+        if (triangle != NULL) {
+          DoeLog(0) && (eLog() << Verbose(0) << "New triangle already present, skipping!" << endl);
+          StartNode++;
+          MiddleNode++;
+          EndNode++;
+          if (StartNode == connectedPath->end())
+            StartNode = connectedPath->begin();
+          if (MiddleNode == connectedPath->end())
+            MiddleNode = connectedPath->begin();
+          if (EndNode == connectedPath->end())
+            EndNode = connectedPath->begin();
+          continue;
+        }
+        DoLog(3) && (Log() << Verbose(3) << "Adding new triangle points." << endl);
+        AddTesselationPoint(*StartNode, 0);
+        AddTesselationPoint(*MiddleNode, 1);
+        AddTesselationPoint(*EndNode, 2);
+        DoLog(3) && (Log() << Verbose(3) << "Adding new triangle lines." << endl);
+        AddTesselationLine(NULL, NULL, TPS[0], TPS[1], 0);
+        AddTesselationLine(NULL, NULL, TPS[0], TPS[2], 1);
+        NewLines.push_back(BLS[1]);
+        AddTesselationLine(NULL, NULL, TPS[1], TPS[2], 2);
+        BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
+        BTS->GetNormalVector(NormalVector);
+        AddTesselationTriangle();
+        // calculate volume summand as a general tetraeder
+        volume += CalculateVolumeofGeneralTetraeder(TPS[0]->node->getPosition(), TPS[1]->node->getPosition(), TPS[2]->node->getPosition(), OldPoint);
+        // advance number
+        count++;
+
+        // prepare nodes for next triangle
+        StartNode = EndNode;
+        DoLog(2) && (Log() << Verbose(2) << "Removing " << **MiddleNode << " from closed path, remaining points: " << connectedPath->size() << "." << endl);
+        connectedPath->remove(*MiddleNode); // remove the middle node (it is surrounded by triangles)
+        if (connectedPath->size() == 2) { // we are done
+          connectedPath->remove(*StartNode); // remove the start node
+          connectedPath->remove(*EndNode); // remove the end node
+          break;
+        } else if (connectedPath->size() < 2) { // something's gone wrong!
+          DoeLog(0) && (eLog() << Verbose(0) << "CRITICAL: There are only two endpoints left!" << endl);
+          performCriticalExit();
+        } else {
+          MiddleNode = StartNode;
+          MiddleNode++;
+          if (MiddleNode == connectedPath->end())
+            MiddleNode = connectedPath->begin();
+          EndNode = MiddleNode;
+          EndNode++;
+          if (EndNode == connectedPath->end())
+            EndNode = connectedPath->begin();
+        }
+      }
+      // maximize the inner lines (we preferentially created lines with a huge angle, which is for the tesselation not wanted though useful for the closing)
+      if (NewLines.size() > 1) {
+        LineList::iterator Candidate;
+        class BoundaryLineSet *OtherBase = NULL;
+        double tmp, maxgain;
+        do {
+          maxgain = 0;
+          for (LineList::iterator Runner = NewLines.begin(); Runner != NewLines.end(); Runner++) {
+            tmp = PickFarthestofTwoBaselines(*Runner);
+            if (maxgain < tmp) {
+              maxgain = tmp;
+              Candidate = Runner;
+            }
+          }
+          if (maxgain != 0) {
+            volume += maxgain;
+            DoLog(1) && (Log() << Verbose(1) << "Flipping baseline with highest volume" << **Candidate << "." << endl);
+            OtherBase = FlipBaseline(*Candidate);
+            NewLines.erase(Candidate);
+            NewLines.push_back(OtherBase);
+          }
+        } while (maxgain != 0.);
+      }
+
+      ListOfClosedPaths->remove(connectedPath);
+      delete (connectedPath);
+    }
+    DoLog(0) && (Log() << Verbose(0) << count << " triangles were created." << endl);
+  } else {
+    while (!ListOfClosedPaths->empty()) {
+      ListRunner = ListOfClosedPaths->begin();
+      connectedPath = *ListRunner;
+      ListOfClosedPaths->remove(connectedPath);
+      delete (connectedPath);
+    }
+    DoLog(0) && (Log() << Verbose(0) << "No need to create any triangles." << endl);
+  }
+  delete (ListOfClosedPaths);
+
+  DoLog(0) && (Log() << Verbose(0) << "Removed volume is " << volume << "." << endl);
+
+  return volume;
+}
+;
+
+/**
+ * Finds triangles belonging to the three provided points.
+ *
+ * @param *Points[3] list, is expected to contain three points (NULL means wildcard)
+ *
+ * @return triangles which belong to the provided points, will be empty if there are none,
+ *         will usually be one, in case of degeneration, there will be two
+ */
+TriangleList *Tesselation::FindTriangles(const TesselPoint* const Points[3]) const
+{
+  Info FunctionInfo(__func__);
+  TriangleList *result = new TriangleList;
+  LineMap::const_iterator FindLine;
+  TriangleMap::const_iterator FindTriangle;
+  class BoundaryPointSet *TrianglePoints[3];
+  size_t NoOfWildcards = 0;
+
+  for (int i = 0; i < 3; i++) {
+    if (Points[i] == NULL) {
+      NoOfWildcards++;
+      TrianglePoints[i] = NULL;
+    } else {
+      PointMap::const_iterator FindPoint = PointsOnBoundary.find(Points[i]->getNr());
+      if (FindPoint != PointsOnBoundary.end()) {
+        TrianglePoints[i] = FindPoint->second;
+      } else {
+        TrianglePoints[i] = NULL;
+      }
+    }
+  }
+
+  switch (NoOfWildcards) {
+    case 0: // checks lines between the points in the Points for their adjacent triangles
+      for (int i = 0; i < 3; i++) {
+        if (TrianglePoints[i] != NULL) {
+          for (int j = i + 1; j < 3; j++) {
+            if (TrianglePoints[j] != NULL) {
+              for (FindLine = TrianglePoints[i]->lines.find(TrianglePoints[j]->node->getNr()); // is a multimap!
+              (FindLine != TrianglePoints[i]->lines.end()) && (FindLine->first == TrianglePoints[j]->node->getNr()); FindLine++) {
+                for (FindTriangle = FindLine->second->triangles.begin(); FindTriangle != FindLine->second->triangles.end(); FindTriangle++) {
+                  if (FindTriangle->second->IsPresentTupel(TrianglePoints)) {
+                    result->push_back(FindTriangle->second);
+                  }
+                }
+              }
+              // Is it sufficient to consider one of the triangle lines for this.
+              return result;
+            }
+          }
+        }
+      }
+      break;
+    case 1: // copy all triangles of the respective line
+    {
+      int i = 0;
+      for (; i < 3; i++)
+        if (TrianglePoints[i] == NULL)
+          break;
+      for (FindLine = TrianglePoints[(i + 1) % 3]->lines.find(TrianglePoints[(i + 2) % 3]->node->getNr()); // is a multimap!
+      (FindLine != TrianglePoints[(i + 1) % 3]->lines.end()) && (FindLine->first == TrianglePoints[(i + 2) % 3]->node->getNr()); FindLine++) {
+        for (FindTriangle = FindLine->second->triangles.begin(); FindTriangle != FindLine->second->triangles.end(); FindTriangle++) {
+          if (FindTriangle->second->IsPresentTupel(TrianglePoints)) {
+            result->push_back(FindTriangle->second);
+          }
+        }
+      }
+      break;
+    }
+    case 2: // copy all triangles of the respective point
+    {
+      int i = 0;
+      for (; i < 3; i++)
+        if (TrianglePoints[i] != NULL)
+          break;
+      for (LineMap::const_iterator line = TrianglePoints[i]->lines.begin(); line != TrianglePoints[i]->lines.end(); line++)
+        for (TriangleMap::const_iterator triangle = line->second->triangles.begin(); triangle != line->second->triangles.end(); triangle++)
+          result->push_back(triangle->second);
+      result->sort();
+      result->unique();
+      break;
+    }
+    case 3: // copy all triangles
+    {
+      for (TriangleMap::const_iterator triangle = TrianglesOnBoundary.begin(); triangle != TrianglesOnBoundary.end(); triangle++)
+        result->push_back(triangle->second);
+      break;
+    }
+    default:
+      DoeLog(0) && (eLog() << Verbose(0) << "Number of wildcards is greater than 3, cannot happen!" << endl);
+      performCriticalExit();
+      break;
+  }
+
+  return result;
+}
+
+struct BoundaryLineSetCompare
+{
+  bool operator()(const BoundaryLineSet * const a, const BoundaryLineSet * const b)
+  {
+    int lowerNra = -1;
+    int lowerNrb = -1;
+
+    if (a->endpoints[0] < a->endpoints[1])
+      lowerNra = 0;
+    else
+      lowerNra = 1;
+
+    if (b->endpoints[0] < b->endpoints[1])
+      lowerNrb = 0;
+    else
+      lowerNrb = 1;
+
+    if (a->endpoints[lowerNra] < b->endpoints[lowerNrb])
+      return true;
+    else if (a->endpoints[lowerNra] > b->endpoints[lowerNrb])
+      return false;
+    else { // both lower-numbered endpoints are the same ...
+      if (a->endpoints[(lowerNra + 1) % 2] < b->endpoints[(lowerNrb + 1) % 2])
+        return true;
+      else if (a->endpoints[(lowerNra + 1) % 2] > b->endpoints[(lowerNrb + 1) % 2])
+        return false;
+    }
+    return false;
+  }
+  ;
+};
+
+#define UniqueLines set < class BoundaryLineSet *, BoundaryLineSetCompare>
+
+/**
+ * Finds all degenerated lines within the tesselation structure.
+ *
+ * @return map of keys of degenerated line pairs, each line occurs twice
+ *         in the list, once as key and once as value
+ */
+IndexToIndex * Tesselation::FindAllDegeneratedLines()
+{
+  Info FunctionInfo(__func__);
+  UniqueLines AllLines;
+  IndexToIndex * DegeneratedLines = new IndexToIndex;
+
+  // sanity check
+  if (LinesOnBoundary.empty()) {
+    DoeLog(2) && (eLog() << Verbose(2) << "FindAllDegeneratedTriangles() was called without any tesselation structure.");
+    return DegeneratedLines;
+  }
+  LineMap::iterator LineRunner1;
+  pair<UniqueLines::iterator, bool> tester;
+  for (LineRunner1 = LinesOnBoundary.begin(); LineRunner1 != LinesOnBoundary.end(); ++LineRunner1) {
+    tester = AllLines.insert(LineRunner1->second);
+    if (!tester.second) { // found degenerated line
+      DegeneratedLines->insert(pair<int, int> (LineRunner1->second->Nr, (*tester.first)->Nr));
+      DegeneratedLines->insert(pair<int, int> ((*tester.first)->Nr, LineRunner1->second->Nr));
+    }
+  }
+
+  AllLines.clear();
+
+  DoLog(0) && (Log() << Verbose(0) << "FindAllDegeneratedLines() found " << DegeneratedLines->size() << " lines." << endl);
+  IndexToIndex::iterator it;
+  for (it = DegeneratedLines->begin(); it != DegeneratedLines->end(); it++) {
+    const LineMap::const_iterator Line1 = LinesOnBoundary.find((*it).first);
+    const LineMap::const_iterator Line2 = LinesOnBoundary.find((*it).second);
+    if (Line1 != LinesOnBoundary.end() && Line2 != LinesOnBoundary.end())
+      DoLog(0) && (Log() << Verbose(0) << *Line1->second << " => " << *Line2->second << endl);
+    else
+      DoeLog(1) && (eLog() << Verbose(1) << "Either " << (*it).first << " or " << (*it).second << " are not in LinesOnBoundary!" << endl);
+  }
+
+  return DegeneratedLines;
+}
+
+/**
+ * Finds all degenerated triangles within the tesselation structure.
+ *
+ * @return map of keys of degenerated triangle pairs, each triangle occurs twice
+ *         in the list, once as key and once as value
+ */
+IndexToIndex * Tesselation::FindAllDegeneratedTriangles()
+{
+  Info FunctionInfo(__func__);
+  IndexToIndex * DegeneratedLines = FindAllDegeneratedLines();
+  IndexToIndex * DegeneratedTriangles = new IndexToIndex;
+  TriangleMap::iterator TriangleRunner1, TriangleRunner2;
+  LineMap::iterator Liner;
+  class BoundaryLineSet *line1 = NULL, *line2 = NULL;
+
+  for (IndexToIndex::iterator LineRunner = DegeneratedLines->begin(); LineRunner != DegeneratedLines->end(); ++LineRunner) {
+    // run over both lines' triangles
+    Liner = LinesOnBoundary.find(LineRunner->first);
+    if (Liner != LinesOnBoundary.end())
+      line1 = Liner->second;
+    Liner = LinesOnBoundary.find(LineRunner->second);
+    if (Liner != LinesOnBoundary.end())
+      line2 = Liner->second;
+    for (TriangleRunner1 = line1->triangles.begin(); TriangleRunner1 != line1->triangles.end(); ++TriangleRunner1) {
+      for (TriangleRunner2 = line2->triangles.begin(); TriangleRunner2 != line2->triangles.end(); ++TriangleRunner2) {
+        if ((TriangleRunner1->second != TriangleRunner2->second) && (TriangleRunner1->second->IsPresentTupel(TriangleRunner2->second))) {
+          DegeneratedTriangles->insert(pair<int, int> (TriangleRunner1->second->Nr, TriangleRunner2->second->Nr));
+          DegeneratedTriangles->insert(pair<int, int> (TriangleRunner2->second->Nr, TriangleRunner1->second->Nr));
+        }
+      }
+    }
+  }
+  delete (DegeneratedLines);
+
+  DoLog(0) && (Log() << Verbose(0) << "FindAllDegeneratedTriangles() found " << DegeneratedTriangles->size() << " triangles:" << endl);
+  for (IndexToIndex::iterator it = DegeneratedTriangles->begin(); it != DegeneratedTriangles->end(); it++)
+    DoLog(0) && (Log() << Verbose(0) << (*it).first << " => " << (*it).second << endl);
+
+  return DegeneratedTriangles;
+}
+
+/**
+ * Purges degenerated triangles from the tesselation structure if they are not
+ * necessary to keep a single point within the structure.
+ */
+void Tesselation::RemoveDegeneratedTriangles()
+{
+  Info FunctionInfo(__func__);
+  IndexToIndex * DegeneratedTriangles = FindAllDegeneratedTriangles();
+  TriangleMap::iterator finder;
+  BoundaryTriangleSet *triangle = NULL, *partnerTriangle = NULL;
+  int count = 0;
+
+  // iterate over all degenerated triangles
+  for (IndexToIndex::iterator TriangleKeyRunner = DegeneratedTriangles->begin(); !DegeneratedTriangles->empty(); TriangleKeyRunner = DegeneratedTriangles->begin()) {
+    DoLog(0) && (Log() << Verbose(0) << "Checking presence of triangles " << TriangleKeyRunner->first << " and " << TriangleKeyRunner->second << "." << endl);
+    // both ways are stored in the map, only use one
+    if (TriangleKeyRunner->first > TriangleKeyRunner->second)
+      continue;
+
+    // determine from the keys in the map the two _present_ triangles
+    finder = TrianglesOnBoundary.find(TriangleKeyRunner->first);
+    if (finder != TrianglesOnBoundary.end())
+      triangle = finder->second;
+    else
+      continue;
+    finder = TrianglesOnBoundary.find(TriangleKeyRunner->second);
+    if (finder != TrianglesOnBoundary.end())
+      partnerTriangle = finder->second;
+    else
+      continue;
+
+    // determine which lines are shared by the two triangles
+    bool trianglesShareLine = false;
+    for (int i = 0; i < 3; ++i)
+      for (int j = 0; j < 3; ++j)
+        trianglesShareLine = trianglesShareLine || triangle->lines[i] == partnerTriangle->lines[j];
+
+    if (trianglesShareLine && (triangle->endpoints[1]->LinesCount > 2) && (triangle->endpoints[2]->LinesCount > 2) && (triangle->endpoints[0]->LinesCount > 2)) {
+      // check whether we have to fix lines
+      BoundaryTriangleSet *Othertriangle = NULL;
+      BoundaryTriangleSet *OtherpartnerTriangle = NULL;
+      TriangleMap::iterator TriangleRunner;
+      for (int i = 0; i < 3; ++i)
+        for (int j = 0; j < 3; ++j)
+          if (triangle->lines[i] != partnerTriangle->lines[j]) {
+            // get the other two triangles
+            for (TriangleRunner = triangle->lines[i]->triangles.begin(); TriangleRunner != triangle->lines[i]->triangles.end(); ++TriangleRunner)
+              if (TriangleRunner->second != triangle) {
+                Othertriangle = TriangleRunner->second;
+              }
+            for (TriangleRunner = partnerTriangle->lines[i]->triangles.begin(); TriangleRunner != partnerTriangle->lines[i]->triangles.end(); ++TriangleRunner)
+              if (TriangleRunner->second != partnerTriangle) {
+                OtherpartnerTriangle = TriangleRunner->second;
+              }
+            /// interchanges their lines so that triangle->lines[i] == partnerTriangle->lines[j]
+            // the line of triangle receives the degenerated ones
+            triangle->lines[i]->triangles.erase(Othertriangle->Nr);
+            triangle->lines[i]->triangles.insert(TrianglePair(partnerTriangle->Nr, partnerTriangle));
+            for (int k = 0; k < 3; k++)
+              if (triangle->lines[i] == Othertriangle->lines[k]) {
+                Othertriangle->lines[k] = partnerTriangle->lines[j];
+                break;
+              }
+            // the line of partnerTriangle receives the non-degenerated ones
+            partnerTriangle->lines[j]->triangles.erase(partnerTriangle->Nr);
+            partnerTriangle->lines[j]->triangles.insert(TrianglePair(Othertriangle->Nr, Othertriangle));
+            partnerTriangle->lines[j] = triangle->lines[i];
+          }
+
+      // erase the pair
+      count += (int) DegeneratedTriangles->erase(triangle->Nr);
+      DoLog(0) && (Log() << Verbose(0) << "RemoveDegeneratedTriangles() removes triangle " << *triangle << "." << endl);
+      RemoveTesselationTriangle(triangle);
+      count += (int) DegeneratedTriangles->erase(partnerTriangle->Nr);
+      DoLog(0) && (Log() << Verbose(0) << "RemoveDegeneratedTriangles() removes triangle " << *partnerTriangle << "." << endl);
+      RemoveTesselationTriangle(partnerTriangle);
+    } else {
+      DoLog(0) && (Log() << Verbose(0) << "RemoveDegeneratedTriangles() does not remove triangle " << *triangle << " and its partner " << *partnerTriangle << " because it is essential for at" << " least one of the endpoints to be kept in the tesselation structure." << endl);
+    }
+  }
+  delete (DegeneratedTriangles);
+  if (count > 0)
+    LastTriangle = NULL;
+
+  DoLog(0) && (Log() << Verbose(0) << "RemoveDegeneratedTriangles() removed " << count << " triangles:" << endl);
+}
+
+/** Adds an outside Tesselpoint to the envelope via (two) degenerated triangles.
+ * We look for the closest point on the boundary, we look through its connected boundary lines and
+ * seek the one with the minimum angle between its center point and the new point and this base line.
+ * We open up the line by adding a degenerated triangle, whose other side closes the base line again.
+ * \param *out output stream for debugging
+ * \param *point point to add
+ * \param *LC Linked Cell structure to find nearest point
+ */
+void Tesselation::AddBoundaryPointByDegeneratedTriangle(class TesselPoint *point, LinkedCell *LC)
+{
+  Info FunctionInfo(__func__);
+  // find nearest boundary point
+  class TesselPoint *BackupPoint = NULL;
+  class TesselPoint *NearestPoint = FindClosestTesselPoint(point->getPosition(), BackupPoint, LC);
+  class BoundaryPointSet *NearestBoundaryPoint = NULL;
+  PointMap::iterator PointRunner;
+
+  if (NearestPoint == point)
+    NearestPoint = BackupPoint;
+  PointRunner = PointsOnBoundary.find(NearestPoint->getNr());
+  if (PointRunner != PointsOnBoundary.end()) {
+    NearestBoundaryPoint = PointRunner->second;
+  } else {
+    DoeLog(1) && (eLog() << Verbose(1) << "I cannot find the boundary point." << endl);
+    return;
+  }
+  DoLog(0) && (Log() << Verbose(0) << "Nearest point on boundary is " << NearestPoint->getName() << "." << endl);
+
+  // go through its lines and find the best one to split
+  Vector CenterToPoint;
+  Vector BaseLine;
+  double angle, BestAngle = 0.;
+  class BoundaryLineSet *BestLine = NULL;
+  for (LineMap::iterator Runner = NearestBoundaryPoint->lines.begin(); Runner != NearestBoundaryPoint->lines.end(); Runner++) {
+    BaseLine = (Runner->second->endpoints[0]->node->getPosition()) -
+               (Runner->second->endpoints[1]->node->getPosition());
+    CenterToPoint = 0.5 * ((Runner->second->endpoints[0]->node->getPosition()) +
+                           (Runner->second->endpoints[1]->node->getPosition()));
+    CenterToPoint -= (point->getPosition());
+    angle = CenterToPoint.Angle(BaseLine);
+    if (fabs(angle - M_PI/2.) < fabs(BestAngle - M_PI/2.)) {
+      BestAngle = angle;
+      BestLine = Runner->second;
+    }
+  }
+
+  // remove one triangle from the chosen line
+  class BoundaryTriangleSet *TempTriangle = (BestLine->triangles.begin())->second;
+  BestLine->triangles.erase(TempTriangle->Nr);
+  int nr = -1;
+  for (int i = 0; i < 3; i++) {
+    if (TempTriangle->lines[i] == BestLine) {
+      nr = i;
+      break;
+    }
+  }
+
+  // create new triangle to connect point (connects automatically with the missing spot of the chosen line)
+  DoLog(2) && (Log() << Verbose(2) << "Adding new triangle points." << endl);
+  AddTesselationPoint((BestLine->endpoints[0]->node), 0);
+  AddTesselationPoint((BestLine->endpoints[1]->node), 1);
+  AddTesselationPoint(point, 2);
+  DoLog(2) && (Log() << Verbose(2) << "Adding new triangle lines." << endl);
+  AddTesselationLine(NULL, NULL, TPS[0], TPS[1], 0);
+  AddTesselationLine(NULL, NULL, TPS[0], TPS[2], 1);
+  AddTesselationLine(NULL, NULL, TPS[1], TPS[2], 2);
+  BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
+  BTS->GetNormalVector(TempTriangle->NormalVector);
+  BTS->NormalVector.Scale(-1.);
+  DoLog(1) && (Log() << Verbose(1) << "INFO: NormalVector of new triangle is " << BTS->NormalVector << "." << endl);
+  AddTesselationTriangle();
+
+  // create other side of this triangle and close both new sides of the first created triangle
+  DoLog(2) && (Log() << Verbose(2) << "Adding new triangle points." << endl);
+  AddTesselationPoint((BestLine->endpoints[0]->node), 0);
+  AddTesselationPoint((BestLine->endpoints[1]->node), 1);
+  AddTesselationPoint(point, 2);
+  DoLog(2) && (Log() << Verbose(2) << "Adding new triangle lines." << endl);
+  AddTesselationLine(NULL, NULL, TPS[0], TPS[1], 0);
+  AddTesselationLine(NULL, NULL, TPS[0], TPS[2], 1);
+  AddTesselationLine(NULL, NULL, TPS[1], TPS[2], 2);
+  BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
+  BTS->GetNormalVector(TempTriangle->NormalVector);
+  DoLog(1) && (Log() << Verbose(1) << "INFO: NormalVector of other new triangle is " << BTS->NormalVector << "." << endl);
+  AddTesselationTriangle();
+
+  // add removed triangle to the last open line of the second triangle
+  for (int i = 0; i < 3; i++) { // look for the same line as BestLine (only it's its degenerated companion)
+    if ((BTS->lines[i]->ContainsBoundaryPoint(BestLine->endpoints[0])) && (BTS->lines[i]->ContainsBoundaryPoint(BestLine->endpoints[1]))) {
+      if (BestLine == BTS->lines[i]) {
+        DoeLog(0) && (eLog() << Verbose(0) << "BestLine is same as found line, something's wrong here!" << endl);
+        performCriticalExit();
+      }
+      BTS->lines[i]->triangles.insert(pair<int, class BoundaryTriangleSet *> (TempTriangle->Nr, TempTriangle));
+      TempTriangle->lines[nr] = BTS->lines[i];
+      break;
+    }
+  }
+}
+;
+
+/** Writes the envelope to file.
+ * \param *out otuput stream for debugging
+ * \param *filename basename of output file
+ * \param *cloud IPointCloud structure with all nodes
+ */
+void Tesselation::Output(const char *filename, IPointCloud & cloud)
+{
+  Info FunctionInfo(__func__);
+  ofstream *tempstream = NULL;
+  string NameofTempFile;
+  string NumberName;
+
+  if (LastTriangle != NULL) {
+    stringstream sstr;
+    sstr << "-"<< TrianglesOnBoundary.size() << "-" << LastTriangle->getEndpointName(0) << "_" << LastTriangle->getEndpointName(1) << "_" << LastTriangle->getEndpointName(2);
+    NumberName = sstr.str();
+    if (DoTecplotOutput) {
+      string NameofTempFile(filename);
+      NameofTempFile.append(NumberName);
+      for (size_t npos = NameofTempFile.find_first_of(' '); npos != string::npos; npos = NameofTempFile.find(' ', npos))
+        NameofTempFile.erase(npos, 1);
+      NameofTempFile.append(TecplotSuffix);
+      DoLog(0) && (Log() << Verbose(0) << "Writing temporary non convex hull to file " << NameofTempFile << ".\n");
+      tempstream = new ofstream(NameofTempFile.c_str(), ios::trunc);
+      WriteTecplotFile(tempstream, this, cloud, TriangleFilesWritten);
+      tempstream->close();
+      tempstream->flush();
+      delete (tempstream);
+    }
+
+    if (DoRaster3DOutput) {
+      string NameofTempFile(filename);
+      NameofTempFile.append(NumberName);
+      for (size_t npos = NameofTempFile.find_first_of(' '); npos != string::npos; npos = NameofTempFile.find(' ', npos))
+        NameofTempFile.erase(npos, 1);
+      NameofTempFile.append(Raster3DSuffix);
+      DoLog(0) && (Log() << Verbose(0) << "Writing temporary non convex hull to file " << NameofTempFile << ".\n");
+      tempstream = new ofstream(NameofTempFile.c_str(), ios::trunc);
+      WriteRaster3dFile(tempstream, this, cloud);
+      IncludeSphereinRaster3D(tempstream, this, cloud);
+      tempstream->close();
+      tempstream->flush();
+      delete (tempstream);
+    }
+  }
+  if (DoTecplotOutput || DoRaster3DOutput)
+    TriangleFilesWritten++;
+}
+;
+
+struct BoundaryPolygonSetCompare
+{
+  bool operator()(const BoundaryPolygonSet * s1, const BoundaryPolygonSet * s2) const
+  {
+    if (s1->endpoints.size() < s2->endpoints.size())
+      return true;
+    else if (s1->endpoints.size() > s2->endpoints.size())
+      return false;
+    else { // equality of number of endpoints
+      PointSet::const_iterator Walker1 = s1->endpoints.begin();
+      PointSet::const_iterator Walker2 = s2->endpoints.begin();
+      while ((Walker1 != s1->endpoints.end()) || (Walker2 != s2->endpoints.end())) {
+        if ((*Walker1)->Nr < (*Walker2)->Nr)
+          return true;
+        else if ((*Walker1)->Nr > (*Walker2)->Nr)
+          return false;
+        Walker1++;
+        Walker2++;
+      }
+      return false;
+    }
+  }
+};
+
+#define UniquePolygonSet set < BoundaryPolygonSet *, BoundaryPolygonSetCompare>
+
+/** Finds all degenerated polygons and calls ReTesselateDegeneratedPolygon()/
+ * \return number of polygons found
+ */
+int Tesselation::CorrectAllDegeneratedPolygons()
+{
+  Info FunctionInfo(__func__);
+  /// 2. Go through all BoundaryPointSet's, check their triangles' NormalVector
+  IndexToIndex *DegeneratedTriangles = FindAllDegeneratedTriangles();
+  set<BoundaryPointSet *> EndpointCandidateList;
+  pair<set<BoundaryPointSet *>::iterator, bool> InsertionTester;
+  pair<map<int, Vector *>::iterator, bool> TriangleInsertionTester;
+  for (PointMap::const_iterator Runner = PointsOnBoundary.begin(); Runner != PointsOnBoundary.end(); Runner++) {
+    DoLog(0) && (Log() << Verbose(0) << "Current point is " << *Runner->second << "." << endl);
+    map<int, Vector *> TriangleVectors;
+    // gather all NormalVectors
+    DoLog(1) && (Log() << Verbose(1) << "Gathering triangles ..." << endl);
+    for (LineMap::const_iterator LineRunner = (Runner->second)->lines.begin(); LineRunner != (Runner->second)->lines.end(); LineRunner++)
+      for (TriangleMap::const_iterator TriangleRunner = (LineRunner->second)->triangles.begin(); TriangleRunner != (LineRunner->second)->triangles.end(); TriangleRunner++) {
+        if (DegeneratedTriangles->find(TriangleRunner->second->Nr) == DegeneratedTriangles->end()) {
+          TriangleInsertionTester = TriangleVectors.insert(pair<int, Vector *> ((TriangleRunner->second)->Nr, &((TriangleRunner->second)->NormalVector)));
+          if (TriangleInsertionTester.second)
+            DoLog(1) && (Log() << Verbose(1) << " Adding triangle " << *(TriangleRunner->second) << " to triangles to check-list." << endl);
+        } else {
+          DoLog(1) && (Log() << Verbose(1) << " NOT adding triangle " << *(TriangleRunner->second) << " as it's a simply degenerated one." << endl);
+        }
+      }
+    // check whether there are two that are parallel
+    DoLog(1) && (Log() << Verbose(1) << "Finding two parallel triangles ..." << endl);
+    for (map<int, Vector *>::iterator VectorWalker = TriangleVectors.begin(); VectorWalker != TriangleVectors.end(); VectorWalker++)
+      for (map<int, Vector *>::iterator VectorRunner = VectorWalker; VectorRunner != TriangleVectors.end(); VectorRunner++)
+        if (VectorWalker != VectorRunner) { // skip equals
+          const double SCP = VectorWalker->second->ScalarProduct(*VectorRunner->second); // ScalarProduct should result in -1. for degenerated triangles
+          DoLog(1) && (Log() << Verbose(1) << "Checking " << *VectorWalker->second << " against " << *VectorRunner->second << ": " << SCP << endl);
+          if (fabs(SCP + 1.) < ParallelEpsilon) {
+            InsertionTester = EndpointCandidateList.insert((Runner->second));
+            if (InsertionTester.second)
+              DoLog(0) && (Log() << Verbose(0) << " Adding " << *Runner->second << " to endpoint candidate list." << endl);
+            // and break out of both loops
+            VectorWalker = TriangleVectors.end();
+            VectorRunner = TriangleVectors.end();
+            break;
+          }
+        }
+  }
+  delete DegeneratedTriangles;
+
+  /// 3. Find connected endpoint candidates and put them into a polygon
+  UniquePolygonSet ListofDegeneratedPolygons;
+  BoundaryPointSet *Walker = NULL;
+  BoundaryPointSet *OtherWalker = NULL;
+  BoundaryPolygonSet *Current = NULL;
+  stack<BoundaryPointSet*> ToCheckConnecteds;
+  while (!EndpointCandidateList.empty()) {
+    Walker = *(EndpointCandidateList.begin());
+    if (Current == NULL) { // create a new polygon with current candidate
+      DoLog(0) && (Log() << Verbose(0) << "Starting new polygon set at point " << *Walker << endl);
+      Current = new BoundaryPolygonSet;
+      Current->endpoints.insert(Walker);
+      EndpointCandidateList.erase(Walker);
+      ToCheckConnecteds.push(Walker);
+    }
+
+    // go through to-check stack
+    while (!ToCheckConnecteds.empty()) {
+      Walker = ToCheckConnecteds.top(); // fetch ...
+      ToCheckConnecteds.pop(); // ... and remove
+      for (LineMap::const_iterator LineWalker = Walker->lines.begin(); LineWalker != Walker->lines.end(); LineWalker++) {
+        OtherWalker = (LineWalker->second)->GetOtherEndpoint(Walker);
+        DoLog(1) && (Log() << Verbose(1) << "Checking " << *OtherWalker << endl);
+        set<BoundaryPointSet *>::iterator Finder = EndpointCandidateList.find(OtherWalker);
+        if (Finder != EndpointCandidateList.end()) { // found a connected partner
+          DoLog(1) && (Log() << Verbose(1) << " Adding to polygon." << endl);
+          Current->endpoints.insert(OtherWalker);
+          EndpointCandidateList.erase(Finder); // remove from candidates
+          ToCheckConnecteds.push(OtherWalker); // but check its partners too
+        } else {
+          DoLog(1) && (Log() << Verbose(1) << " is not connected to " << *Walker << endl);
+        }
+      }
+    }
+
+    DoLog(0) && (Log() << Verbose(0) << "Final polygon is " << *Current << endl);
+    ListofDegeneratedPolygons.insert(Current);
+    Current = NULL;
+  }
+
+  const int counter = ListofDegeneratedPolygons.size();
+
+  DoLog(0) && (Log() << Verbose(0) << "The following " << counter << " degenerated polygons have been found: " << endl);
+  for (UniquePolygonSet::iterator PolygonRunner = ListofDegeneratedPolygons.begin(); PolygonRunner != ListofDegeneratedPolygons.end(); PolygonRunner++)
+    DoLog(0) && (Log() << Verbose(0) << " " << **PolygonRunner << endl);
+
+  /// 4. Go through all these degenerated polygons
+  for (UniquePolygonSet::iterator PolygonRunner = ListofDegeneratedPolygons.begin(); PolygonRunner != ListofDegeneratedPolygons.end(); PolygonRunner++) {
+    stack<int> TriangleNrs;
+    Vector NormalVector;
+    /// 4a. Gather all triangles of this polygon
+    TriangleSet *T = (*PolygonRunner)->GetAllContainedTrianglesFromEndpoints();
+
+    // check whether number is bigger than 2, otherwise it's just a simply degenerated one and nothing to do.
+    if (T->size() == 2) {
+      DoLog(1) && (Log() << Verbose(1) << " Skipping degenerated polygon, is just a (already simply degenerated) triangle." << endl);
+      delete (T);
+      continue;
+    }
+
+    // check whether number is even
+    // If this case occurs, we have to think about it!
+    // The Problem is probably due to two degenerated polygons being connected by a bridging, non-degenerated polygon, as somehow one node has
+    // connections to either polygon ...
+    if (T->size() % 2 != 0) {
+      DoeLog(0) && (eLog() << Verbose(0) << " degenerated polygon contains an odd number of triangles, probably contains bridging non-degenerated ones, too!" << endl);
+      performCriticalExit();
+    }
+    TriangleSet::iterator TriangleWalker = T->begin(); // is the inner iterator
+    /// 4a. Get NormalVector for one side (this is "front")
+    NormalVector = (*TriangleWalker)->NormalVector;
+    DoLog(1) && (Log() << Verbose(1) << "\"front\" defining triangle is " << **TriangleWalker << " and Normal vector of \"front\" side is " << NormalVector << endl);
+    TriangleWalker++;
+    TriangleSet::iterator TriangleSprinter = TriangleWalker; // is the inner advanced iterator
+    /// 4b. Remove all triangles whose NormalVector is in opposite direction (i.e. "back")
+    BoundaryTriangleSet *triangle = NULL;
+    while (TriangleSprinter != T->end()) {
+      TriangleWalker = TriangleSprinter;
+      triangle = *TriangleWalker;
+      TriangleSprinter++;
+      DoLog(1) && (Log() << Verbose(1) << "Current triangle to test for removal: " << *triangle << endl);
+      if (triangle->NormalVector.ScalarProduct(NormalVector) < 0) { // if from other side, then delete and remove from list
+        DoLog(1) && (Log() << Verbose(1) << " Removing ... " << endl);
+        TriangleNrs.push(triangle->Nr);
+        T->erase(TriangleWalker);
+        RemoveTesselationTriangle(triangle);
+      } else
+        DoLog(1) && (Log() << Verbose(1) << " Keeping ... " << endl);
+    }
+    /// 4c. Copy all "front" triangles but with inverse NormalVector
+    TriangleWalker = T->begin();
+    while (TriangleWalker != T->end()) { // go through all front triangles
+      DoLog(1) && (Log() << Verbose(1) << " Re-creating triangle " << **TriangleWalker << " with NormalVector " << (*TriangleWalker)->NormalVector << endl);
+      for (int i = 0; i < 3; i++)
+        AddTesselationPoint((*TriangleWalker)->endpoints[i]->node, i);
+      AddTesselationLine(NULL, NULL, TPS[0], TPS[1], 0);
+      AddTesselationLine(NULL, NULL, TPS[0], TPS[2], 1);
+      AddTesselationLine(NULL, NULL, TPS[1], TPS[2], 2);
+      if (TriangleNrs.empty())
+        DoeLog(0) && (eLog() << Verbose(0) << "No more free triangle numbers!" << endl);
+      BTS = new BoundaryTriangleSet(BLS, TriangleNrs.top()); // copy triangle ...
+      AddTesselationTriangle(); // ... and add
+      TriangleNrs.pop();
+      BTS->NormalVector = -1 * (*TriangleWalker)->NormalVector;
+      TriangleWalker++;
+    }
+    if (!TriangleNrs.empty()) {
+      DoeLog(0) && (eLog() << Verbose(0) << "There have been less triangles created than removed!" << endl);
+    }
+    delete (T); // remove the triangleset
+  }
+  IndexToIndex * SimplyDegeneratedTriangles = FindAllDegeneratedTriangles();
+  DoLog(0) && (Log() << Verbose(0) << "Final list of simply degenerated triangles found, containing " << SimplyDegeneratedTriangles->size() << " triangles:" << endl);
+  IndexToIndex::iterator it;
+  for (it = SimplyDegeneratedTriangles->begin(); it != SimplyDegeneratedTriangles->end(); it++)
+    DoLog(0) && (Log() << Verbose(0) << (*it).first << " => " << (*it).second << endl);
+  delete (SimplyDegeneratedTriangles);
+  /// 5. exit
+  UniquePolygonSet::iterator PolygonRunner;
+  while (!ListofDegeneratedPolygons.empty()) {
+    PolygonRunner = ListofDegeneratedPolygons.begin();
+    delete (*PolygonRunner);
+    ListofDegeneratedPolygons.erase(PolygonRunner);
+  }
+
+  return counter;
+}
+;
Index: src/Tesselation/tesselation.hpp
===================================================================
--- src/Tesselation/tesselation.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/tesselation.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,169 @@
+/*
+ * tesselation.hpp
+ *
+ *  The tesselation class is meant to contain the envelope (concave, convex or neither) of a set of Vectors.
+ *  As we actually mean this stuff for atoms, we have to encapsulate it all a bit.
+ *
+ *  Created on: Aug 3, 2009
+ *      Author: heber
+ */
+
+#ifndef TESSELATION_HPP_
+#define TESSELATION_HPP_
+
+using namespace std;
+
+/*********************************************** includes ***********************************/
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <map>
+#include <list>
+#include <set>
+#include <stack>
+
+#include "atom_particleinfo.hpp"
+#include "BoundaryMaps.hpp"
+#include "BoundaryPointSet.hpp"
+#include "LinearAlgebra/Vector.hpp"
+#include "TesselPoint.hpp"
+
+
+/****************************************** forward declarations *****************************/
+
+class BoundaryPointSet;
+class BoundaryLineSet;
+class BoundaryTriangleSet;
+class CandidateForTesselation;
+class IPointCloud;
+class LinkedCell;
+class Plane;
+class Tesselation;
+
+/********************************************** definitions *********************************/
+
+enum { DoTecplotOutput=1 };
+enum { DoRaster3DOutput=1 };
+enum { DoVRMLOutput=0 };
+
+extern "C" const char *TecplotSuffix;
+extern "C" const char *Raster3DSuffix;
+extern "C" const char *VRMLSUffix;
+
+extern "C" const double ParallelEpsilon;
+
+// ======================================================= some template functions =========================================
+
+/********************************************** declarations *******************************/
+
+// =========================================================== class TESSELATION ===========================================
+
+/** Is iterable container of TesselPoints.
+ */
+class Tesselation {
+  public:
+
+    Tesselation();
+    virtual ~Tesselation();
+
+    void AddTesselationPoint(TesselPoint* Candidate, const int n);
+    void SetTesselationPoint(TesselPoint* Candidate, const int n) const;
+    void AddTesselationLine(const Vector * OptCenter, const BoundaryPointSet * const candidate, class BoundaryPointSet *a, class BoundaryPointSet *b, const int n);
+    void AddNewTesselationTriangleLine(class BoundaryPointSet *a, class BoundaryPointSet *b, const int n);
+    void AddExistingTesselationTriangleLine(class BoundaryLineSet *FindLine, int n);
+    void AddTesselationTriangle();
+    void AddTesselationTriangle(const int nr);
+    void AddCandidateTriangle(CandidateForTesselation &CandidateLine, enum centers type);
+    void AddDegeneratedTriangle(CandidateForTesselation &CandidateLine, const double RADIUS, const LinkedCell *LC);
+    void AddCandidatePolygon(CandidateForTesselation CandidateLine, const double RADIUS, const LinkedCell *LC);
+    void RemoveTesselationTriangle(class BoundaryTriangleSet *triangle);
+    void RemoveTesselationLine(class BoundaryLineSet *line);
+    void RemoveTesselationPoint(class BoundaryPointSet *point);
+    bool CheckDegeneracy(CandidateForTesselation &CandidateLine, const double RADIUS, const LinkedCell *LC) const;
+
+
+    // concave envelope
+    bool FindStartingTriangle(const double RADIUS, const LinkedCell *LC);
+    void FindSecondPointForTesselation(class TesselPoint* a, Vector Oben, class TesselPoint*& OptCandidate, double Storage[3], double RADIUS, const LinkedCell *LC);
+    void FindThirdPointForTesselation(const Vector &NormalVector, const Vector &SearchDirection, const Vector &OldSphereCenter, CandidateForTesselation &CandidateLine, const class BoundaryPointSet  * const ThirdNode, const double RADIUS, const LinkedCell *LC) const;
+    bool FindNextSuitableTriangle(CandidateForTesselation &CandidateLine, const BoundaryTriangleSet &T, const double& RADIUS, const LinkedCell *LC);
+    bool FindCandidatesforOpenLines(const double RADIUS, const LinkedCell *&LCList);
+    int CheckPresenceOfTriangle(class TesselPoint *Candidates[3]) const;
+    class BoundaryTriangleSet * GetPresentTriangle(TesselPoint *Candidates[3]);
+
+    // convex envelope
+    void TesselateOnBoundary(IPointCloud & cloud);
+    void GuessStartingTriangle();
+    bool InsertStraddlingPoints(IPointCloud & cloud, const LinkedCell *LC);
+    double RemovePointFromTesselatedSurface(class BoundaryPointSet *point);
+    class BoundaryLineSet * FlipBaseline(class BoundaryLineSet *Base);
+    double PickFarthestofTwoBaselines(class BoundaryLineSet *Base);
+    class BoundaryPointSet *IsConvexRectangle(class BoundaryLineSet *Base);
+    IndexToIndex * FindAllDegeneratedTriangles();
+    IndexToIndex * FindAllDegeneratedLines();
+    void RemoveDegeneratedTriangles();
+    void AddBoundaryPointByDegeneratedTriangle(class TesselPoint *point, LinkedCell *LC);
+    int CorrectAllDegeneratedPolygons();
+
+    TesselPointSet * GetAllConnectedPoints(const TesselPoint* const Point) const;
+    TriangleSet * GetAllTriangles(const BoundaryPointSet * const Point) const;
+    ListOfTesselPointList * GetPathsOfConnectedPoints(const TesselPoint* const Point) const;
+    ListOfTesselPointList * GetClosedPathsOfConnectedPoints(const TesselPoint* const Point) const;
+    TesselPointList * GetCircleOfSetOfPoints(TesselPointSet *SetOfNeighbours, const TesselPoint* const Point, const Vector &Reference) const;
+    TesselPointList * GetCircleOfConnectedTriangles(TesselPointSet *SetOfNeighbours, const TesselPoint* const Point, const Vector &Reference) const;
+    class BoundaryPointSet * GetCommonEndpoint(const BoundaryLineSet * line1, const BoundaryLineSet * line2) const;
+    TriangleList * FindTriangles(const TesselPoint* const Points[3]) const;
+    TriangleList * FindClosestTrianglesToVector(const Vector &x, const LinkedCell* LC) const;
+    BoundaryTriangleSet * FindClosestTriangleToVector(const Vector &x, const LinkedCell* LC) const;
+    bool IsInnerPoint(const Vector &Point, const LinkedCell* const LC) const;
+    double GetDistanceSquaredToTriangle(const Vector &Point, const BoundaryTriangleSet* const triangle) const;
+    double GetDistanceToSurface(const Vector &Point, const LinkedCell* const LC) const;
+    BoundaryTriangleSet * GetClosestTriangleOnSurface(const Vector &Point, const LinkedCell* const LC) const;
+    bool AddBoundaryPoint(TesselPoint * Walker, const int n);
+    DistanceToPointMap * FindClosestBoundaryPointsToVector(const Vector &x, const LinkedCell* LC) const;
+    BoundaryLineSet * FindClosestBoundaryLineToVector(const Vector &x, const LinkedCell* LC) const;
+
+    // print for debugging
+    void PrintAllBoundaryPoints(ofstream *out) const;
+    void PrintAllBoundaryLines(ofstream *out) const;
+    void PrintAllBoundaryTriangles(ofstream *out) const;
+
+    // store envelope in file
+    void Output(const char *filename, IPointCloud & cloud);
+
+    PointMap PointsOnBoundary;
+    LineMap LinesOnBoundary;
+    CandidateMap OpenLines;
+    TriangleMap TrianglesOnBoundary;
+    int PointsOnBoundaryCount;
+    int LinesOnBoundaryCount;
+    int TrianglesOnBoundaryCount;
+
+    typedef PointMap::iterator iterator;
+    typedef PointMap::const_iterator const_iterator;
+    iterator begin() { return PointsOnBoundary.begin(); }
+    const_iterator begin() const { return PointsOnBoundary.begin(); }
+    iterator end() { return PointsOnBoundary.end(); }
+    const_iterator end() const { return PointsOnBoundary.end(); }
+
+    class BoundaryPointSet *BPS[2];
+    class BoundaryLineSet *BLS[3];
+    class BoundaryTriangleSet *BTS;
+    class BoundaryTriangleSet *LastTriangle;
+    int TriangleFilesWritten;
+
+  private:
+    static const double HULLEPSILON; //!< TODO: Get rid of HULLEPSILON, points to numerical instabilities
+
+    mutable class BoundaryPointSet *TPS[3]; //this is a Storage for pointers to triangle points, this and BPS[2] needed due to AddLine restrictions
+
+    mutable PointMap::const_iterator InternalPointer;
+
+    //bool HasOtherBaselineBetterCandidate(const BoundaryLineSet * const BaseRay, const TesselPoint * const OptCandidate, double ShortestAngle, double RADIUS, const LinkedCell * const LC) const;
+    void FindDegeneratedCandidatesforOpenLines(TesselPoint * const Sprinter, const Vector * const OptCenter);
+};
+
+#endif /* TESSELATION_HPP_ */
Index: src/Tesselation/tesselationhelpers.cpp
===================================================================
--- src/Tesselation/tesselationhelpers.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/tesselationhelpers.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,944 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * TesselationHelpers.cpp
+ *
+ *  Created on: Aug 3, 2009
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <fstream>
+
+#include "BoundaryLineSet.hpp"
+#include "BoundaryPointSet.hpp"
+#include "BoundaryPolygonSet.hpp"
+#include "BoundaryTriangleSet.hpp"
+#include "CandidateForTesselation.hpp"
+#include "CodePatterns/Info.hpp"
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+#include "IPointCloud.hpp"
+#include "LinearAlgebra/Line.hpp"
+#include "LinearAlgebra/LinearSystemOfEquations.hpp"
+#include "LinearAlgebra/Plane.hpp"
+#include "LinearAlgebra/RealSpaceMatrix.hpp"
+#include "LinearAlgebra/Vector.hpp"
+#include "LinearAlgebra/vector_ops.hpp"
+#include "linkedcell.hpp"
+#include "tesselation.hpp"
+#include "tesselationhelpers.hpp"
+
+void GetSphere(Vector * const center, const Vector &a, const Vector &b, const Vector &c, const double RADIUS)
+{
+	Info FunctionInfo(__func__);
+  RealSpaceMatrix mat;
+  double m11, m12, m13, m14;
+
+  for(int i=0;i<3;i++) {
+    mat.set(i, 0, a[i]);
+    mat.set(i, 1, b[i]);
+    mat.set(i, 2, c[i]);
+  }
+  m11 = mat.determinant();
+
+  for(int i=0;i<3;i++) {
+    mat.set(i, 0, a[i]*a[i] + b[i]*b[i] + c[i]*c[i]);
+    mat.set(i, 1, b[i]);
+    mat.set(i, 2, c[i]);
+  }
+  m12 = mat.determinant();
+
+  for(int i=0;i<3;i++) {
+    mat.set(i, 0, a[i]*a[i] + b[i]*b[i] + c[i]*c[i]);
+    mat.set(i, 1, a[i]);
+    mat.set(i, 2, c[i]);
+  }
+  m13 = mat.determinant();
+
+  for(int i=0;i<3;i++) {
+    mat.set(i, 0, a[i]*a[i] + b[i]*b[i] + c[i]*c[i]);
+    mat.set(i, 1, a[i]);
+    mat.set(i, 2, b[i]);
+  }
+  m14 = mat.determinant();
+
+  if (fabs(m11) < MYEPSILON)
+    DoeLog(1) && (eLog()<< Verbose(1) << "three points are colinear." << endl);
+
+  center->at(0) =  0.5 * m12/ m11;
+  center->at(1) = -0.5 * m13/ m11;
+  center->at(2) =  0.5 * m14/ m11;
+
+  if (fabs(a.distance(*center) - RADIUS) > MYEPSILON)
+    DoeLog(1) && (eLog()<< Verbose(1) << "The given center is further way by " << fabs(a.distance(*center) - RADIUS) << " from a than RADIUS." << endl);
+};
+
+
+
+/**
+ * Function returns center of sphere with RADIUS, which rests on points a, b, c
+ * @param Center this vector will be used for return
+ * @param a vector first point of triangle
+ * @param b vector second point of triangle
+ * @param c vector third point of triangle
+ * @param *Umkreismittelpunkt new center point of circumference
+ * @param Direction vector indicates up/down
+ * @param AlternativeDirection Vector, needed in case the triangles have 90 deg angle
+ * @param Halfplaneindicator double indicates whether Direction is up or down
+ * @param AlternativeIndicator double indicates in case of orthogonal triangles which direction of AlternativeDirection is suitable
+ * @param alpha double angle at a
+ * @param beta double, angle at b
+ * @param gamma, double, angle at c
+ * @param Radius, double
+ * @param Umkreisradius double radius of circumscribing circle
+ */
+void GetCenterOfSphere(Vector* const & Center, const Vector &a, const Vector &b, const Vector &c, Vector * const NewUmkreismittelpunkt, const Vector* const Direction, const Vector* const AlternativeDirection,
+    const double HalfplaneIndicator, const double AlternativeIndicator, const double alpha, const double beta, const double gamma, const double RADIUS, const double Umkreisradius)
+{
+	Info FunctionInfo(__func__);
+  Vector TempNormal, helper;
+  double Restradius;
+  Vector OtherCenter;
+  Center->Zero();
+  helper = sin(2.*alpha) * a;
+  (*Center) += helper;
+  helper = sin(2.*beta) * b;
+  (*Center) += helper;
+  helper = sin(2.*gamma) * c;
+  (*Center) += helper;
+  //*Center = a * sin(2.*alpha) + b * sin(2.*beta) + c * sin(2.*gamma) ;
+  Center->Scale(1./(sin(2.*alpha) + sin(2.*beta) + sin(2.*gamma)));
+  (*NewUmkreismittelpunkt) = (*Center);
+  DoLog(1) && (Log() << Verbose(1) << "Center of new circumference is " << *NewUmkreismittelpunkt << ".\n");
+  // Here we calculated center of circumscribing circle, using barycentric coordinates
+  DoLog(1) && (Log() << Verbose(1) << "Center of circumference is " << *Center << " in direction " << *Direction << ".\n");
+
+  TempNormal = a - b;
+  helper = a - c;
+  TempNormal.VectorProduct(helper);
+  if (fabs(HalfplaneIndicator) < MYEPSILON)
+    {
+      if ((TempNormal.ScalarProduct(*AlternativeDirection) <0 && AlternativeIndicator >0) || (TempNormal.ScalarProduct(*AlternativeDirection) >0 && AlternativeIndicator <0))
+        {
+          TempNormal *= -1;
+        }
+    }
+  else
+    {
+      if (((TempNormal.ScalarProduct(*Direction)<0) && (HalfplaneIndicator >0)) || ((TempNormal.ScalarProduct(*Direction)>0) && (HalfplaneIndicator<0)))
+        {
+          TempNormal *= -1;
+        }
+    }
+
+  TempNormal.Normalize();
+  Restradius = sqrt(RADIUS*RADIUS - Umkreisradius*Umkreisradius);
+  DoLog(1) && (Log() << Verbose(1) << "Height of center of circumference to center of sphere is " << Restradius << ".\n");
+  TempNormal.Scale(Restradius);
+  DoLog(1) && (Log() << Verbose(1) << "Shift vector to sphere of circumference is " << TempNormal << ".\n");
+  (*Center) += TempNormal;
+  DoLog(1) && (Log() << Verbose(1) << "Center of sphere of circumference is " << *Center << ".\n");
+  GetSphere(&OtherCenter, a, b, c, RADIUS);
+  DoLog(1) && (Log() << Verbose(1) << "OtherCenter of sphere of circumference is " << OtherCenter << ".\n");
+};
+
+
+/** Constructs the center of the circumcircle defined by three points \a *a, \a *b and \a *c.
+ * \param *Center new center on return
+ * \param *a first point
+ * \param *b second point
+ * \param *c third point
+ */
+void GetCenterofCircumcircle(Vector &Center, const Vector &a, const Vector &b, const Vector &c)
+{
+	Info FunctionInfo(__func__);
+  Vector helper;
+  Vector SideA = b - c;
+  Vector SideB = c - a;
+  Vector SideC = a - b;
+
+  helper[0] = SideA.NormSquared()*(SideB.NormSquared()+SideC.NormSquared() - SideA.NormSquared());
+  helper[1] = SideB.NormSquared()*(SideC.NormSquared()+SideA.NormSquared() - SideB.NormSquared());
+  helper[2] = SideC.NormSquared()*(SideA.NormSquared()+SideB.NormSquared() - SideC.NormSquared());
+
+  Center.Zero();
+  Center += helper[0] * a;
+  Center += helper[1] * b;
+  Center += helper[2] * c;
+  if (fabs(helper[0]+helper[1]+helper[2]) > MYEPSILON)
+    Center.Scale(1./(helper[0]+helper[1]+helper[2]));
+  Log() << Verbose(1) << "INFO: Center (2nd algo) is at " << Center << "." << endl;
+};
+
+/** Returns the parameter "path length" for a given \a NewSphereCenter relative to \a OldSphereCenter on a circle on the plane \a CirclePlaneNormal with center \a CircleCenter and radius \a CircleRadius.
+ * Test whether the \a NewSphereCenter is really on the given plane and in distance \a CircleRadius from \a CircleCenter.
+ * It calculates the angle, making it unique on [0,2.*M_PI) by comparing to SearchDirection.
+ * Also the new center is invalid if it the same as the old one and does not lie right above (\a NormalVector) the base line (\a CircleCenter).
+ * \param CircleCenter Center of the parameter circle
+ * \param CirclePlaneNormal normal vector to plane of the parameter circle
+ * \param CircleRadius radius of the parameter circle
+ * \param NewSphereCenter new center of a circumcircle
+ * \param OldSphereCenter old center of a circumcircle, defining the zero "path length" on the parameter circle
+ * \param NormalVector normal vector
+ * \param SearchDirection search direction to make angle unique on return.
+ * \param HULLEPSILON machine precision for tesselation points
+ * \return Angle between \a NewSphereCenter and \a OldSphereCenter relative to \a CircleCenter, 2.*M_PI if one test fails
+ */
+double GetPathLengthonCircumCircle(const Vector &CircleCenter, const Vector &CirclePlaneNormal, const double CircleRadius, const Vector &NewSphereCenter, const Vector &OldSphereCenter, const Vector &NormalVector, const Vector &SearchDirection, const double HULLEPSILON)
+{
+	Info FunctionInfo(__func__);
+  Vector helper;
+  double radius, alpha;
+
+  Vector RelativeOldSphereCenter = OldSphereCenter - CircleCenter;
+  Vector RelativeNewSphereCenter = NewSphereCenter - CircleCenter;
+  helper = RelativeNewSphereCenter;
+  // test whether new center is on the parameter circle's plane
+  if (fabs(helper.ScalarProduct(CirclePlaneNormal)) > HULLEPSILON) {
+    DoeLog(1) && (eLog()<< Verbose(1) << "Something's very wrong here: NewSphereCenter is not on the band's plane as desired by " <<fabs(helper.ScalarProduct(CirclePlaneNormal))  << "!" << endl);
+    helper.ProjectOntoPlane(CirclePlaneNormal);
+  }
+  radius = helper.NormSquared();
+  // test whether the new center vector has length of CircleRadius
+  if (fabs(radius - CircleRadius) > HULLEPSILON)
+    DoeLog(1) && (eLog()<< Verbose(1) << "The projected center of the new sphere has radius " << radius << " instead of " << CircleRadius << "." << endl);
+  alpha = helper.Angle(RelativeOldSphereCenter);
+  // make the angle unique by checking the halfplanes/search direction
+  if (helper.ScalarProduct(SearchDirection) < -HULLEPSILON)  // acos is not unique on [0, 2.*M_PI), hence extra check to decide between two half intervals
+    alpha = 2.*M_PI - alpha;
+  DoLog(1) && (Log() << Verbose(1) << "INFO: RelativeNewSphereCenter is " << helper << ", RelativeOldSphereCenter is " << RelativeOldSphereCenter << " and resulting angle is " << alpha << "." << endl);
+  radius = helper.distance(RelativeOldSphereCenter);
+  helper.ProjectOntoPlane(NormalVector);
+  // check whether new center is somewhat away or at least right over the current baseline to prevent intersecting triangles
+  if ((radius > HULLEPSILON) || (helper.Norm() < HULLEPSILON)) {
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Distance between old and new center is " << radius << " and between new center and baseline center is " << helper.Norm() << "." << endl);
+    return alpha;
+  } else {
+    DoLog(1) && (Log() << Verbose(1) << "INFO: NewSphereCenter " << RelativeNewSphereCenter << " is too close to RelativeOldSphereCenter" << RelativeOldSphereCenter << "." << endl);
+    return 2.*M_PI;
+  }
+};
+
+struct Intersection {
+  Vector x1;
+  Vector x2;
+  Vector x3;
+  Vector x4;
+};
+
+/** Gets the angle between a point and a reference relative to the provided center.
+ * We have two shanks point and reference between which the angle is calculated
+ * and by scalar product with OrthogonalVector we decide the interval.
+ * @param point to calculate the angle for
+ * @param reference to which to calculate the angle
+ * @param OrthogonalVector points in direction of [pi,2pi] interval
+ *
+ * @return angle between point and reference
+ */
+double GetAngle(const Vector &point, const Vector &reference, const Vector &OrthogonalVector)
+{
+	Info FunctionInfo(__func__);
+  if (reference.IsZero())
+    return M_PI;
+
+  // calculate both angles and correct with in-plane vector
+  if (point.IsZero())
+    return M_PI;
+  double phi = point.Angle(reference);
+  if (OrthogonalVector.ScalarProduct(point) > 0) {
+    phi = 2.*M_PI - phi;
+  }
+
+  DoLog(1) && (Log() << Verbose(1) << "INFO: " << point << " has angle " << phi << " with respect to reference " << reference << "." << endl);
+
+  return phi;
+}
+
+
+/** Calculates the volume of a general tetraeder.
+ * \param *a first vector
+ * \param *b second vector
+ * \param *c third vector
+ * \param *d fourth vector
+ * \return \f$ \frac{1}{6} \cdot ((a-d) \times (a-c) \cdot  (a-b)) \f$
+ */
+double CalculateVolumeofGeneralTetraeder(const Vector &a, const Vector &b, const Vector &c, const Vector &d)
+{
+	Info FunctionInfo(__func__);
+  Vector Point, TetraederVector[3];
+  double volume;
+
+  TetraederVector[0] = a;
+  TetraederVector[1] = b;
+  TetraederVector[2] = c;
+  for (int j=0;j<3;j++)
+    TetraederVector[j].SubtractVector(d);
+  Point = TetraederVector[0];
+  Point.VectorProduct(TetraederVector[1]);
+  volume = 1./6. * fabs(Point.ScalarProduct(TetraederVector[2]));
+  return volume;
+};
+
+/** Calculates the area of a general triangle.
+ * We use the Heron's formula of area, [Bronstein, S. 138]
+ * \param &A first vector
+ * \param &B second vector
+ * \param &C third vector
+ * \return \f$ \frac{1}{6} \cdot ((a-d) \times (a-c) \cdot  (a-b)) \f$
+ */
+double CalculateAreaofGeneralTriangle(const Vector &A, const Vector &B, const Vector &C)
+{
+  Info FunctionInfo(__func__);
+
+  const double sidea = B.distance(C);
+  const double sideb = A.distance(C);
+  const double sidec = A.distance(B);
+  const double s = (sidea+sideb+sidec)/2.;
+
+  const double area = sqrt(s*(s-sidea)*(s-sideb)*(s-sidec));
+  return area;
+};
+
+
+/** Checks for a new special triangle whether one of its edges is already present with one one triangle connected.
+ * This enforces that special triangles (i.e. degenerated ones) should at last close the open-edge frontier and not
+ * make it bigger (i.e. closing one (the baseline) and opening two new ones).
+ * \param TPS[3] nodes of the triangle
+ * \return true - there is such a line (i.e. creation of degenerated triangle is valid), false - no such line (don't create)
+ */
+bool CheckLineCriteriaForDegeneratedTriangle(const BoundaryPointSet * const nodes[3])
+{
+	Info FunctionInfo(__func__);
+  bool result = false;
+  int counter = 0;
+
+  // check all three points
+  for (int i=0;i<3;i++)
+    for (int j=i+1; j<3; j++) {
+      if (nodes[i] == NULL) {
+        DoLog(1) && (Log() << Verbose(1) << "Node nr. " << i << " is not yet present." << endl);
+        result = true;
+      } else if (nodes[i]->lines.find(nodes[j]->node->getNr()) != nodes[i]->lines.end()) {  // there already is a line
+        LineMap::const_iterator FindLine;
+        pair<LineMap::const_iterator,LineMap::const_iterator> FindPair;
+        FindPair = nodes[i]->lines.equal_range(nodes[j]->node->getNr());
+        for (FindLine = FindPair.first; FindLine != FindPair.second; ++FindLine) {
+          // If there is a line with less than two attached triangles, we don't need a new line.
+          if (FindLine->second->triangles.size() < 2) {
+            counter++;
+            break;  // increase counter only once per edge
+          }
+        }
+      } else { // no line
+        DoLog(1) && (Log() << Verbose(1) << "The line between " << *nodes[i] << " and " << *nodes[j] << " is not yet present, hence no need for a degenerate triangle." << endl);
+        result = true;
+      }
+    }
+  if ((!result) && (counter > 1)) {
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Degenerate triangle is ok, at least two, here " << counter << ", existing lines are used." << endl);
+    result = true;
+  }
+  return result;
+};
+
+
+///** Sort function for the candidate list.
+// */
+//bool SortCandidates(const CandidateForTesselation* candidate1, const CandidateForTesselation* candidate2)
+//{
+//	Info FunctionInfo(__func__);
+//  Vector BaseLineVector, OrthogonalVector, helper;
+//  if (candidate1->BaseLine != candidate2->BaseLine) {  // sanity check
+//    DoeLog(1) && (eLog()<< Verbose(1) << "sortCandidates was called for two different baselines: " << candidate1->BaseLine << " and " << candidate2->BaseLine << "." << endl);
+//    //return false;
+//    exit(1);
+//  }
+//  // create baseline vector
+//  BaseLineVector.CopyVector(candidate1->BaseLine->endpoints[1]->node->node);
+//  BaseLineVector.SubtractVector(candidate1->BaseLine->endpoints[0]->node->node);
+//  BaseLineVector.Normalize();
+//
+//  // create normal in-plane vector to cope with acos() non-uniqueness on [0,2pi] (note that is pointing in the "right" direction already, hence ">0" test!)
+//  helper.CopyVector(candidate1->BaseLine->endpoints[0]->node->node);
+//  helper.SubtractVector(candidate1->point->node);
+//  OrthogonalVector.CopyVector(&helper);
+//  helper.VectorProduct(&BaseLineVector);
+//  OrthogonalVector.SubtractVector(&helper);
+//  OrthogonalVector.Normalize();
+//
+//  // calculate both angles and correct with in-plane vector
+//  helper.CopyVector(candidate1->point->node);
+//  helper.SubtractVector(candidate1->BaseLine->endpoints[0]->node->node);
+//  double phi = BaseLineVector.Angle(&helper);
+//  if (OrthogonalVector.ScalarProduct(&helper) > 0) {
+//    phi = 2.*M_PI - phi;
+//  }
+//  helper.CopyVector(candidate2->point->node);
+//  helper.SubtractVector(candidate1->BaseLine->endpoints[0]->node->node);
+//  double psi = BaseLineVector.Angle(&helper);
+//  if (OrthogonalVector.ScalarProduct(&helper) > 0) {
+//    psi = 2.*M_PI - psi;
+//  }
+//
+//  Log() << Verbose(1) << *candidate1->point << " has angle " << phi << endl;
+//  Log() << Verbose(1) << *candidate2->point << " has angle " << psi << endl;
+//
+//  // return comparison
+//  return phi < psi;
+//};
+
+/**
+ * Finds the point which is second closest to the provided one.
+ *
+ * @param Point to which to find the second closest other point
+ * @param linked cell structure
+ *
+ * @return point which is second closest to the provided one
+ */
+TesselPoint* FindSecondClosestTesselPoint(const Vector& Point, const LinkedCell* const LC)
+{
+	Info FunctionInfo(__func__);
+  TesselPoint* closestPoint = NULL;
+  TesselPoint* secondClosestPoint = NULL;
+  double distance = 1e16;
+  double secondDistance = 1e16;
+  Vector helper;
+  int N[NDIM], Nlower[NDIM], Nupper[NDIM];
+
+  LC->SetIndexToVector(Point); // ignore status as we calculate bounds below sensibly
+  for(int i=0;i<NDIM;i++) // store indices of this cell
+    N[i] = LC->n[i];
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Center cell is " << N[0] << ", " << N[1] << ", " << N[2] << " with No. " << LC->index << "." << endl);
+
+  LC->GetNeighbourBounds(Nlower, Nupper);
+  //Log() << Verbose(1) << endl;
+  for (LC->n[0] = Nlower[0]; LC->n[0] <= Nupper[0]; LC->n[0]++)
+    for (LC->n[1] = Nlower[1]; LC->n[1] <= Nupper[1]; LC->n[1]++)
+      for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
+        const TesselPointSTLList *List = LC->GetCurrentCell();
+        //Log() << Verbose(1) << "The current cell " << LC->n[0] << "," << LC->n[1] << "," << LC->n[2] << endl;
+        if (List != NULL) {
+          for (TesselPointSTLList::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
+            helper = (Point) - ((*Runner)->getPosition());
+            double currentNorm = helper. Norm();
+            if (currentNorm < distance) {
+              // remember second point
+              secondDistance = distance;
+              secondClosestPoint = closestPoint;
+              // mark down new closest point
+              distance = currentNorm;
+              closestPoint = (*Runner);
+              //Log() << Verbose(2) << "INFO: New Second Nearest Neighbour is " << *secondClosestPoint << "." << endl;
+            }
+          }
+        } else {
+          DoeLog(1) && (eLog() << Verbose(1) << "The current cell " << LC->n[0] << "," << LC->n[1] << "," << LC->n[2] << " is invalid!" << endl);
+        }
+      }
+
+  return secondClosestPoint;
+};
+
+/**
+ * Finds the point which is closest to the provided one.
+ *
+ * @param Point to which to find the closest other point
+ * @param SecondPoint the second closest other point on return, NULL if none found
+ * @param linked cell structure
+ *
+ * @return point which is closest to the provided one, NULL if none found
+ */
+TesselPoint* FindClosestTesselPoint(const Vector& Point, TesselPoint *&SecondPoint, const LinkedCell* const LC)
+{
+	Info FunctionInfo(__func__);
+  TesselPoint* closestPoint = NULL;
+  SecondPoint = NULL;
+  double distance = 1e16;
+  double secondDistance = 1e16;
+  Vector helper;
+  int N[NDIM], Nlower[NDIM], Nupper[NDIM];
+
+  LC->SetIndexToVector(Point); // ignore status as we calculate bounds below sensibly
+  for(int i=0;i<NDIM;i++) // store indices of this cell
+    N[i] = LC->n[i];
+  DoLog(1) && (Log() << Verbose(1) << "INFO: Center cell is " << N[0] << ", " << N[1] << ", " << N[2] << " with No. " << LC->index << "." << endl);
+
+  LC->GetNeighbourBounds(Nlower, Nupper);
+  //Log() << Verbose(1) << endl;
+  for (LC->n[0] = Nlower[0]; LC->n[0] <= Nupper[0]; LC->n[0]++)
+    for (LC->n[1] = Nlower[1]; LC->n[1] <= Nupper[1]; LC->n[1]++)
+      for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
+        const TesselPointSTLList *List = LC->GetCurrentCell();
+        //Log() << Verbose(1) << "The current cell " << LC->n[0] << "," << LC->n[1] << "," << LC->n[2] << endl;
+        if (List != NULL) {
+          for (TesselPointSTLList::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
+            helper = (Point) - ((*Runner)->getPosition());
+            double currentNorm = helper.NormSquared();
+            if (currentNorm < distance) {
+              secondDistance = distance;
+              SecondPoint = closestPoint;
+              distance = currentNorm;
+              closestPoint = (*Runner);
+              //Log() << Verbose(1) << "INFO: New Nearest Neighbour is " << *closestPoint << "." << endl;
+            } else if (currentNorm < secondDistance) {
+              secondDistance = currentNorm;
+              SecondPoint = (*Runner);
+              //Log() << Verbose(1) << "INFO: New Second Nearest Neighbour is " << *SecondPoint << "." << endl;
+            }
+          }
+        } else {
+          DoeLog(1) && (eLog() << Verbose(1) << "The current cell " << LC->n[0] << "," << LC->n[1] << "," << LC->n[2] << " is invalid!" << endl);
+        }
+      }
+  // output
+  if (closestPoint != NULL) {
+    DoLog(1) && (Log() << Verbose(1) << "Closest point is " << *closestPoint);
+    if (SecondPoint != NULL)
+      DoLog(0) && (Log() << Verbose(0) << " and second closest is " << *SecondPoint);
+    DoLog(0) && (Log() << Verbose(0) << "." << endl);
+  }
+  return closestPoint;
+};
+
+/** Returns the closest point on \a *Base with respect to \a *OtherBase.
+ * \param *out output stream for debugging
+ * \param *Base reference line
+ * \param *OtherBase other base line
+ * \return Vector on reference line that has closest distance
+ */
+Vector * GetClosestPointBetweenLine(const BoundaryLineSet * const Base, const BoundaryLineSet * const OtherBase)
+{
+	Info FunctionInfo(__func__);
+  // construct the plane of the two baselines (i.e. take both their directional vectors)
+  Vector Baseline = (Base->endpoints[1]->node->getPosition()) - (Base->endpoints[0]->node->getPosition());
+  Vector OtherBaseline = (OtherBase->endpoints[1]->node->getPosition()) - (OtherBase->endpoints[0]->node->getPosition());
+  Vector Normal = Baseline;
+  Normal.VectorProduct(OtherBaseline);
+  Normal.Normalize();
+  DoLog(1) && (Log() << Verbose(1) << "First direction is " << Baseline << ", second direction is " << OtherBaseline << ", normal of intersection plane is " << Normal << "." << endl);
+
+  // project one offset point of OtherBase onto this plane (and add plane offset vector)
+  Vector NewOffset = (OtherBase->endpoints[0]->node->getPosition()) - (Base->endpoints[0]->node->getPosition());
+  NewOffset.ProjectOntoPlane(Normal);
+  NewOffset += (Base->endpoints[0]->node->getPosition());
+  Vector NewDirection = NewOffset + OtherBaseline;
+
+  // calculate the intersection between this projected baseline and Base
+  Vector *Intersection = new Vector;
+  Line line1 = makeLineThrough((Base->endpoints[0]->node->getPosition()),(Base->endpoints[1]->node->getPosition()));
+  Line line2 = makeLineThrough(NewOffset, NewDirection);
+  *Intersection = line1.getIntersection(line2);
+  Normal = (*Intersection) - (Base->endpoints[0]->node->getPosition());
+  DoLog(1) && (Log() << Verbose(1) << "Found closest point on " << *Base << " at " << *Intersection << ", factor in line is " << fabs(Normal.ScalarProduct(Baseline)/Baseline.NormSquared()) << "." << endl);
+
+  return Intersection;
+};
+
+/** Returns the distance to the plane defined by \a *triangle
+ * \param *out output stream for debugging
+ * \param *x Vector to calculate distance to
+ * \param *triangle triangle defining plane
+ * \return distance between \a *x and plane defined by \a *triangle, -1 - if something went wrong
+ */
+double DistanceToTrianglePlane(const Vector *x, const BoundaryTriangleSet * const triangle)
+{
+	Info FunctionInfo(__func__);
+  double distance = 0.;
+  if (x == NULL) {
+    return -1;
+  }
+  distance = x->DistanceToSpace(triangle->getPlane());
+  return distance;
+};
+
+/** Creates the objects in a VRML file.
+ * \param *out output stream for debugging
+ * \param *vrmlfile output stream for tecplot data
+ * \param *Tess Tesselation structure with constructed triangles
+ * \param *mol molecule structure with atom positions
+ */
+void WriteVrmlFile(ofstream * const vrmlfile, const Tesselation * const Tess, IPointCloud & cloud)
+{
+	Info FunctionInfo(__func__);
+  TesselPoint *Walker = NULL;
+  int i;
+  Vector *center = cloud.GetCenter();
+  if (vrmlfile != NULL) {
+    //Log() << Verbose(1) << "Writing Raster3D file ... ";
+    *vrmlfile << "#VRML V2.0 utf8" << endl;
+    *vrmlfile << "#Created by molecuilder" << endl;
+    *vrmlfile << "#All atoms as spheres" << endl;
+    cloud.GoToFirst();
+    while (!cloud.IsEnd()) {
+      Walker = cloud.GetPoint();
+      *vrmlfile << "Sphere {" << endl << "  "; // 2 is sphere type
+      for (i=0;i<NDIM;i++)
+        *vrmlfile << Walker->at(i)-center->at(i) << " ";
+      *vrmlfile << "\t0.1\t1. 1. 1." << endl; // radius 0.05 and white as colour
+      cloud.GoToNext();
+    }
+
+    *vrmlfile << "# All tesselation triangles" << endl;
+    for (TriangleMap::const_iterator TriangleRunner = Tess->TrianglesOnBoundary.begin(); TriangleRunner != Tess->TrianglesOnBoundary.end(); TriangleRunner++) {
+      *vrmlfile << "1" << endl << "  "; // 1 is triangle type
+      for (i=0;i<3;i++) { // print each node
+        for (int j=0;j<NDIM;j++)  // and for each node all NDIM coordinates
+          *vrmlfile << TriangleRunner->second->endpoints[i]->node->at(j)-center->at(j) << " ";
+        *vrmlfile << "\t";
+      }
+      *vrmlfile << "1. 0. 0." << endl;  // red as colour
+      *vrmlfile << "18" << endl << "  0.5 0.5 0.5" << endl; // 18 is transparency type for previous object
+    }
+  } else {
+    DoeLog(1) && (eLog()<< Verbose(1) << "Given vrmlfile is " << vrmlfile << "." << endl);
+  }
+  delete(center);
+};
+
+/** Writes additionally the current sphere (i.e. the last triangle to file).
+ * \param *out output stream for debugging
+ * \param *rasterfile output stream for tecplot data
+ * \param *Tess Tesselation structure with constructed triangles
+ * \param *mol molecule structure with atom positions
+ */
+void IncludeSphereinRaster3D(ofstream * const rasterfile, const Tesselation * const Tess, IPointCloud & cloud)
+{
+	Info FunctionInfo(__func__);
+  Vector helper;
+
+  if (Tess->LastTriangle != NULL) {
+    // include the current position of the virtual sphere in the temporary raster3d file
+    Vector *center = cloud.GetCenter();
+    // make the circumsphere's center absolute again
+    Vector helper = (1./3.) * ((Tess->LastTriangle->endpoints[0]->node->getPosition()) +
+                               (Tess->LastTriangle->endpoints[1]->node->getPosition()) +
+                               (Tess->LastTriangle->endpoints[2]->node->getPosition()));
+    helper -= (*center);
+    // and add to file plus translucency object
+    *rasterfile << "# current virtual sphere\n";
+    *rasterfile << "8\n  25.0    0.6     -1.0 -1.0 -1.0     0.2        0 0 0 0\n";
+    *rasterfile << "2\n  " << helper[0] << " " << helper[1] << " " << helper[2] << "\t" << 5. << "\t1 0 0\n";
+    *rasterfile << "9\n  terminating special property\n";
+    delete(center);
+  }
+};
+
+/** Creates the objects in a raster3d file (renderable with a header.r3d).
+ * \param *out output stream for debugging
+ * \param *rasterfile output stream for tecplot data
+ * \param *Tess Tesselation structure with constructed triangles
+ * \param *mol molecule structure with atom positions
+ */
+void WriteRaster3dFile(ofstream * const rasterfile, const Tesselation * const Tess, IPointCloud & cloud)
+{
+	Info FunctionInfo(__func__);
+  TesselPoint *Walker = NULL;
+  int i;
+  Vector *center = cloud.GetCenter();
+  if (rasterfile != NULL) {
+    //Log() << Verbose(1) << "Writing Raster3D file ... ";
+    *rasterfile << "# Raster3D object description, created by MoleCuilder" << endl;
+    *rasterfile << "@header.r3d" << endl;
+    *rasterfile << "# All atoms as spheres" << endl;
+    cloud.GoToFirst();
+    while (!cloud.IsEnd()) {
+      Walker = cloud.GetPoint();
+      *rasterfile << "2" << endl << "  ";  // 2 is sphere type
+      for (int j=0;j<NDIM;j++) { // and for each node all NDIM coordinates
+        const double tmp = Walker->at(j)-center->at(j);
+        *rasterfile << ((fabs(tmp) < MYEPSILON) ? 0 : tmp) << " ";
+      }
+      *rasterfile << "\t0.1\t1. 1. 1." << endl; // radius 0.05 and white as colour
+      cloud.GoToNext();
+    }
+
+    *rasterfile << "# All tesselation triangles" << endl;
+    *rasterfile << "8\n  25. -1.   1. 1. 1.   0.0    0 0 0 2\n  SOLID     1.0 0.0 0.0\n  BACKFACE  0.3 0.3 1.0   0 0\n";
+    for (TriangleMap::const_iterator TriangleRunner = Tess->TrianglesOnBoundary.begin(); TriangleRunner != Tess->TrianglesOnBoundary.end(); TriangleRunner++) {
+      *rasterfile << "1" << endl << "  ";  // 1 is triangle type
+      for (i=0;i<3;i++) {  // print each node
+        for (int j=0;j<NDIM;j++) { // and for each node all NDIM coordinates
+          const double tmp = TriangleRunner->second->endpoints[i]->node->at(j)-center->at(j);
+          *rasterfile << ((fabs(tmp) < MYEPSILON) ? 0 : tmp) << " ";
+        }
+        *rasterfile << "\t";
+      }
+      *rasterfile << "1. 0. 0." << endl;  // red as colour
+      //*rasterfile << "18" << endl << "  0.5 0.5 0.5" << endl;  // 18 is transparency type for previous object
+    }
+    *rasterfile << "9\n#  terminating special property\n";
+  } else {
+    DoeLog(1) && (eLog()<< Verbose(1) << "Given rasterfile is " << rasterfile << "." << endl);
+  }
+  IncludeSphereinRaster3D(rasterfile, Tess, cloud);
+  delete(center);
+};
+
+/** This function creates the tecplot file, displaying the tesselation of the hull.
+ * \param *out output stream for debugging
+ * \param *tecplot output stream for tecplot data
+ * \param N arbitrary number to differentiate various zones in the tecplot format
+ */
+void WriteTecplotFile(ofstream * const tecplot, const Tesselation * const TesselStruct, IPointCloud & cloud, const int N)
+{
+	Info FunctionInfo(__func__);
+  if ((tecplot != NULL) && (TesselStruct != NULL)) {
+    // write header
+    *tecplot << "TITLE = \"3D CONVEX SHELL\"" << endl;
+    *tecplot << "VARIABLES = \"X\" \"Y\" \"Z\" \"U\"" << endl;
+    *tecplot << "ZONE T=\"";
+    if (N < 0) {
+      *tecplot << cloud.GetName();
+    } else {
+      *tecplot << N << "-";
+      if (TesselStruct->LastTriangle != NULL) {
+        for (int i=0;i<3;i++)
+          *tecplot << (i==0 ? "" : "_") << TesselStruct->LastTriangle->endpoints[i]->node->getName();
+      } else {
+        *tecplot << "none";
+      }
+    }
+    *tecplot << "\", N=" << TesselStruct->PointsOnBoundary.size() << ", E=" << TesselStruct->TrianglesOnBoundary.size() << ", DATAPACKING=POINT, ZONETYPE=FETRIANGLE" << endl;
+    const int MaxId=cloud.GetMaxId();
+    ASSERT(MaxId >= 0, "WriteTecplotFile() - negative MaxId? No atoms present?");
+    int *LookupList = new int[MaxId+1];
+    for (int i=0; i<= MaxId ; i++){
+      LookupList[i] = -1;
+    }
+
+    // print atom coordinates
+    int Counter = 1;
+    TesselPoint *Walker = NULL;
+    for (PointMap::const_iterator target = TesselStruct->PointsOnBoundary.begin(); target != TesselStruct->PointsOnBoundary.end(); ++target) {
+      Walker = target->second->node;
+      ASSERT(Walker->getNr() <= MaxId, "WriteTecplotFile() - Id of particle greater than MaxId.");
+      LookupList[Walker->getNr()] = Counter++;
+      for (int i=0;i<NDIM;i++) {
+        const double tmp = Walker->at(i);
+        *tecplot << ((fabs(tmp) < MYEPSILON) ? 0 : tmp) << " ";
+      }
+      *tecplot << target->second->value << endl;
+    }
+    *tecplot << endl;
+    // print connectivity
+    DoLog(1) && (Log() << Verbose(1) << "The following triangles were created:" << endl);
+    for (TriangleMap::const_iterator runner = TesselStruct->TrianglesOnBoundary.begin(); runner != TesselStruct->TrianglesOnBoundary.end(); runner++) {
+      DoLog(1) && (Log() << Verbose(1) << " " << runner->second->endpoints[0]->node->getName() << "<->" << runner->second->endpoints[1]->node->getName() << "<->" << runner->second->endpoints[2]->node->getName() << endl);
+      *tecplot << LookupList[runner->second->endpoints[0]->node->getNr()] << " " << LookupList[runner->second->endpoints[1]->node->getNr()] << " " << LookupList[runner->second->endpoints[2]->node->getNr()] << endl;
+    }
+    delete[] (LookupList);
+  }
+};
+
+/** Calculates the concavity for each of the BoundaryPointSet's in a Tesselation.
+ * Sets BoundaryPointSet::value equal to the number of connected lines that are not convex.
+ * \param *out output stream for debugging
+ * \param *TesselStruct pointer to Tesselation structure
+ */
+void CalculateConcavityPerBoundaryPoint(const Tesselation * const TesselStruct)
+{
+	Info FunctionInfo(__func__);
+  class BoundaryPointSet *point = NULL;
+  class BoundaryLineSet *line = NULL;
+  class BoundaryTriangleSet *triangle = NULL;
+  double ConcavityPerLine = 0.;
+  double ConcavityPerTriangle = 0.;
+  double area = 0.;
+  double totalarea = 0.;
+
+  for (PointMap::const_iterator PointRunner = TesselStruct->PointsOnBoundary.begin(); PointRunner != TesselStruct->PointsOnBoundary.end(); PointRunner++) {
+    point = PointRunner->second;
+    DoLog(1) && (Log() << Verbose(1) << "INFO: Current point is " << *point << "." << endl);
+
+    // calculate mean concavity over all connected line
+    ConcavityPerLine = 0.;
+    for (LineMap::iterator LineRunner = point->lines.begin(); LineRunner != point->lines.end(); LineRunner++) {
+      line = LineRunner->second;
+      //Log() << Verbose(1) << "INFO: Current line of point " << *point << " is " << *line << "." << endl;
+      ConcavityPerLine -= line->CalculateConvexity();
+    }
+    ConcavityPerLine /= point->lines.size();
+
+    // weigh with total area of the surrounding triangles
+    totalarea  = 0.;
+    TriangleSet *triangles = TesselStruct->GetAllTriangles(PointRunner->second);
+    for (TriangleSet::iterator TriangleRunner = triangles->begin(); TriangleRunner != triangles->end(); ++TriangleRunner) {
+      totalarea += CalculateAreaofGeneralTriangle((*TriangleRunner)->endpoints[0]->node->getPosition() , (*TriangleRunner)->endpoints[1]->node->getPosition() , (*TriangleRunner)->endpoints[2]->node->getPosition());
+    }
+    ConcavityPerLine *= totalarea;
+
+    // calculate mean concavity over all attached triangles
+    ConcavityPerTriangle = 0.;
+    for (TriangleSet::const_iterator TriangleRunner = triangles->begin(); TriangleRunner != triangles->end(); ++TriangleRunner) {
+      line = (*TriangleRunner)->GetThirdLine(PointRunner->second);
+      triangle = line->GetOtherTriangle(*TriangleRunner);
+      area = CalculateAreaofGeneralTriangle(triangle->endpoints[0]->node->getPosition() , triangle->endpoints[1]->node->getPosition() , triangle->endpoints[2]->node->getPosition());
+      area += CalculateAreaofGeneralTriangle((*TriangleRunner)->endpoints[0]->node->getPosition() , (*TriangleRunner)->endpoints[1]->node->getPosition() , (*TriangleRunner)->endpoints[2]->node->getPosition());
+      area *= -line->CalculateConvexity();
+      if (area > 0)
+        ConcavityPerTriangle += area;
+//      else
+//        ConcavityPerTriangle -= area;
+    }
+    ConcavityPerTriangle /= triangles->size()/totalarea;
+    delete(triangles);
+
+    // add up
+    point->value = ConcavityPerLine + ConcavityPerTriangle;
+  }
+};
+
+
+
+/** Calculates the concavity for each of the BoundaryPointSet's in a Tesselation.
+ * Sets BoundaryPointSet::value equal to the nearest distance to convex envelope.
+ * \param *out output stream for debugging
+ * \param *TesselStruct pointer to Tesselation structure
+ * \param *Convex pointer to convex Tesselation structure as reference
+ */
+void CalculateConstrictionPerBoundaryPoint(const Tesselation * const TesselStruct, const Tesselation * const Convex)
+{
+  Info FunctionInfo(__func__);
+  double distance = 0.;
+
+  for (PointMap::const_iterator PointRunner = TesselStruct->PointsOnBoundary.begin(); PointRunner != TesselStruct->PointsOnBoundary.end(); PointRunner++) {
+    DoeLog(1) && (eLog() << Verbose(1) << "INFO: Current point is " << * PointRunner->second << "." << endl);
+
+    distance = 0.;
+    for (TriangleMap::const_iterator TriangleRunner = Convex->TrianglesOnBoundary.begin(); TriangleRunner != Convex->TrianglesOnBoundary.end(); TriangleRunner++) {
+      const double CurrentDistance = Convex->GetDistanceSquaredToTriangle(PointRunner->second->node->getPosition() , TriangleRunner->second);
+      if (CurrentDistance < distance)
+        distance = CurrentDistance;
+    }
+
+    PointRunner->second->value = distance;
+  }
+};
+
+/** Checks whether each BoundaryLineSet in the Tesselation has two triangles.
+ * \param *out output stream for debugging
+ * \param *TesselStruct
+ * \return true - all have exactly two triangles, false - some not, list is printed to screen
+ */
+bool CheckListOfBaselines(const Tesselation * const TesselStruct)
+{
+	Info FunctionInfo(__func__);
+  LineMap::const_iterator testline;
+  bool result = false;
+  int counter = 0;
+
+  DoLog(1) && (Log() << Verbose(1) << "Check: List of Baselines with not two connected triangles:" << endl);
+  for (testline = TesselStruct->LinesOnBoundary.begin(); testline != TesselStruct->LinesOnBoundary.end(); testline++) {
+    if (testline->second->triangles.size() != 2) {
+      DoLog(2) && (Log() << Verbose(2) << *testline->second << "\t" << testline->second->triangles.size() << endl);
+      counter++;
+    }
+  }
+  if (counter == 0) {
+    DoLog(1) && (Log() << Verbose(1) << "None." << endl);
+    result = true;
+  }
+  return result;
+}
+
+/** Counts the number of triangle pairs that contain the given polygon.
+ * \param *P polygon with endpoints to look for
+ * \param *T set of triangles to create pairs from containing \a *P
+ */
+int CountTrianglePairContainingPolygon(const BoundaryPolygonSet * const P, const TriangleSet * const T)
+{
+  Info FunctionInfo(__func__);
+  // check number of endpoints in *P
+  if (P->endpoints.size() != 4) {
+    DoeLog(1) && (eLog()<< Verbose(1) << "CountTrianglePairContainingPolygon works only on polygons with 4 nodes!" << endl);
+    return 0;
+  }
+
+  // check number of triangles in *T
+  if (T->size() < 2) {
+    DoeLog(1) && (eLog()<< Verbose(1) << "Not enough triangles to have pairs!" << endl);
+    return 0;
+  }
+
+  DoLog(0) && (Log() << Verbose(0) << "Polygon is " << *P << endl);
+  // create each pair, get the endpoints and check whether *P is contained.
+  int counter = 0;
+  PointSet Trianglenodes;
+  class BoundaryPolygonSet PairTrianglenodes;
+  for(TriangleSet::iterator Walker = T->begin(); Walker != T->end(); Walker++) {
+    for (int i=0;i<3;i++)
+      Trianglenodes.insert((*Walker)->endpoints[i]);
+
+    for(TriangleSet::iterator PairWalker = Walker; PairWalker != T->end(); PairWalker++) {
+      if (Walker != PairWalker) { // skip first
+        PairTrianglenodes.endpoints = Trianglenodes;
+        for (int i=0;i<3;i++)
+          PairTrianglenodes.endpoints.insert((*PairWalker)->endpoints[i]);
+        const int size = PairTrianglenodes.endpoints.size();
+        if (size == 4) {
+          DoLog(0) && (Log() << Verbose(0) << " Current pair of triangles: " << **Walker << "," << **PairWalker << " with " << size << " distinct endpoints:" << PairTrianglenodes << endl);
+          // now check
+          if (PairTrianglenodes.ContainsPresentTupel(P)) {
+            counter++;
+            DoLog(0) && (Log() << Verbose(0) << "  ACCEPT: Matches with " << *P << endl);
+          } else {
+            DoLog(0) && (Log() << Verbose(0) << "  REJECT: No match with " << *P << endl);
+          }
+        } else {
+          DoLog(0) && (Log() << Verbose(0) << "  REJECT: Less than four endpoints." << endl);
+        }
+      }
+    }
+    Trianglenodes.clear();
+  }
+  return counter;
+};
+
+/** Checks whether two give polygons have two or more points in common.
+ * \param *P1 first polygon
+ * \param *P2 second polygon
+ * \return true - are connected, false = are note
+ */
+bool ArePolygonsEdgeConnected(const BoundaryPolygonSet * const P1, const BoundaryPolygonSet * const P2)
+{
+  Info FunctionInfo(__func__);
+  int counter = 0;
+  for(PointSet::const_iterator Runner = P1->endpoints.begin(); Runner != P1->endpoints.end(); Runner++) {
+    if (P2->ContainsBoundaryPoint((*Runner))) {
+      counter++;
+      DoLog(1) && (Log() << Verbose(1) << *(*Runner) << " of second polygon is found in the first one." << endl);
+      return true;
+    }
+  }
+  return false;
+};
+
+/** Combines second into the first and deletes the second.
+ * \param *P1 first polygon, contains all nodes on return
+ * \param *&P2 second polygon, is deleted.
+ */
+void CombinePolygons(BoundaryPolygonSet * const P1, BoundaryPolygonSet * &P2)
+{
+  Info FunctionInfo(__func__);
+  pair <PointSet::iterator, bool> Tester;
+  for(PointSet::iterator Runner = P2->endpoints.begin(); Runner != P2->endpoints.end(); Runner++) {
+    Tester = P1->endpoints.insert((*Runner));
+    if (Tester.second)
+      DoLog(0) && (Log() << Verbose(0) << "Inserting endpoint " << *(*Runner) << " into first polygon." << endl);
+  }
+  P2->endpoints.clear();
+  delete(P2);
+};
+
Index: src/Tesselation/tesselationhelpers.hpp
===================================================================
--- src/Tesselation/tesselationhelpers.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/tesselationhelpers.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,73 @@
+/*
+ * TesselationHelpers.hpp
+ *
+ *  Auxiliary functions for the tesselation.
+ *
+ *  Created on: Aug 3, 2009
+ *      Author: heber
+ */
+
+#ifndef TESSELATIONHELPERS_HPP_
+#define TESSELATIONHELPERS_HPP_
+
+using namespace std;
+
+/*********************************************** includes ***********************************/
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <iosfwd>
+
+#include "BoundaryMaps.hpp"
+#include "Helpers/defs.hpp"
+
+/****************************************** forward declarations *****************************/
+
+class BoundaryPointSet;
+class BoundaryLineSet;
+class BoundaryTriangleSet;
+class BoundaryPolygonSet;
+class CandidateForTesselation;
+class LinkedCell;
+class TesselPoint;
+class IPointCloud;
+class Tesselation;
+class Vector;
+
+/********************************************** definitions *********************************/
+
+/********************************************** declarations *******************************/
+
+void GetSphere(Vector & Center, const Vector &a, const Vector &b, const Vector &c, const double RADIUS);
+void GetCenterOfSphere(Vector& Center, const Vector &a, const Vector &b, const Vector &c, Vector &NewUmkreismittelpunkt, const Vector &Direction, const Vector* const AlternativeDirection, const double HalfplaneIndicator, const double AlternativeIndicator, const double alpha, const double beta, const double gamma, const double RADIUS, const double Umkreisradius);
+void GetCenterofCircumcircle(Vector & Center, const Vector &a, const Vector &b, const Vector &c);
+double GetPathLengthonCircumCircle(const Vector &CircleCenter, const Vector &CirclePlaneNormal, const double CircleRadius, const Vector &NewSphereCenter, const Vector &OldSphereCenter, const Vector &NormalVector, const Vector &SearchDirection, const double HULLEPSILON);
+double CalculateVolumeofGeneralTetraeder(const Vector &a, const Vector &b, const Vector &c, const Vector &d);
+double CalculateAreaofGeneralTriangle(const Vector &A, const Vector &B, const Vector &C);
+double GetAngle(const Vector &point, const Vector &reference, const Vector &OrthogonalVector);
+
+bool CheckLineCriteriaForDegeneratedTriangle(const BoundaryPointSet * const nodes[3]);
+bool SortCandidates(const CandidateForTesselation* candidate1, const CandidateForTesselation *candidate2);
+TesselPoint* FindClosestTesselPoint(const Vector & Point, TesselPoint *&SecondPoint, const LinkedCell* const LC);
+TesselPoint* FindSecondClosestTesselPoint(const Vector &, const LinkedCell* const LC);
+Vector * GetClosestPointBetweenLine(const BoundaryLineSet * const Base, const BoundaryLineSet * const OtherBase);
+
+void WriteTecplotFile(ofstream * const tecplot, const Tesselation * const TesselStruct, IPointCloud & cloud, const int N);
+void WriteRaster3dFile(ofstream * const rasterfile, const Tesselation * const Tess, IPointCloud & cloud);
+void IncludeSphereinRaster3D(ofstream * const rasterfile, const Tesselation *Tess, IPointCloud & cloud);
+void WriteVrmlFile(ofstream * const vrmlfile, const Tesselation * const Tess, IPointCloud & cloud);
+void CalculateConcavityPerBoundaryPoint(const Tesselation * const TesselStruct);
+void CalculateConstrictionPerBoundaryPoint(const Tesselation * const TesselStruct, const Tesselation * const Convex);
+double DistanceToTrianglePlane(const Vector &x, const BoundaryTriangleSet * const triangle);
+
+bool CheckListOfBaselines(const Tesselation * const TesselStruct);
+
+int CountTrianglePairContainingPolygon(const BoundaryPolygonSet * const P, const TriangleSet * const T);
+bool ArePolygonsEdgeConnected(const BoundaryPolygonSet * const P1, const BoundaryPolygonSet * const P2);
+void CombinePolygons(BoundaryPolygonSet * const P1, BoundaryPolygonSet * &P2);
+
+
+#endif /* TESSELATIONHELPERS_HPP_ */
Index: src/Tesselation/triangleintersectionlist.cpp
===================================================================
--- src/Tesselation/triangleintersectionlist.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/triangleintersectionlist.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,195 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * triangleintersectionlist.cpp
+ *
+ * This files encapsulates the TriangleIntersectionList class where all matters related to points in space being how close to
+ * a tesselated surface are answered, i.e. distance, is inside, ...
+ *
+ *  Created on: Mar 1, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <boost/scoped_ptr.hpp>
+
+#include "triangleintersectionlist.hpp"
+
+#include "tesselation.hpp"
+#include "BoundaryMaps.hpp"
+#include "BoundaryPointSet.hpp"
+#include "BoundaryLineSet.hpp"
+#include "BoundaryTriangleSet.hpp"
+#include "CodePatterns/Info.hpp"
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+#include "Helpers/defs.hpp"
+#include "LinearAlgebra/Vector.hpp"
+
+/** Constructor for class TriangleIntersectionList.
+ *
+ */
+TriangleIntersectionList::TriangleIntersectionList(const Vector &x, const Tesselation *surface, const LinkedCell* LC) :
+  Point(x),
+  Tess(surface),
+  Vicinity(LC)
+{
+  Info FunctionInfo(__func__);
+  GatherIntersectionsWithTriangles();
+};
+
+/** Destructor for class TriangleIntersectionList.
+ * Free's all allocated intersection vectors
+ */
+TriangleIntersectionList::~TriangleIntersectionList()
+{
+  Info FunctionInfo(__func__);
+  for (TriangleVectorMap::iterator Runner = IntersectionList.begin(); Runner != IntersectionList.end(); Runner++)
+    delete((*Runner).second);
+};
+
+/** Returns the smallest distance between TriangleIntersectionList::Point and the surface given by
+ * TriangleIntersectionList::Tess.
+ * \return distance >=0, -1 if no specific distance could be found
+ */
+double TriangleIntersectionList::GetSmallestDistance() const
+{
+  Info FunctionInfo(__func__);
+  FillDistanceList();
+  if (!DistanceList.empty())
+    return DistanceList.begin()->first;
+  else
+    // return reference, if none can be found
+    return -1.;
+};
+
+/** Returns the vector of closest intersection between TriangleIntersectionList::Point and the surface
+ * TriangleIntersectionList::Tess.
+ * \return Intersection vector or TriangleIntersectionList::Point if none could be found
+ */
+Vector TriangleIntersectionList::GetClosestIntersection() const
+{
+  Info FunctionInfo(__func__);
+  TriangleVectorMap::const_iterator runner;
+  runner = GetIteratortoSmallestDistance();
+  if (runner != IntersectionList.end()) {
+    return *((*runner).second);
+  }
+  // return reference, if none can be found
+  return Point;
+};
+
+/** Returns the triangle closest to TriangleIntersectionList::Point and the surface
+ * TriangleIntersectionList::Tess.
+ * \return pointer to triangle or NULL if none could be found
+ */
+BoundaryTriangleSet * TriangleIntersectionList::GetClosestTriangle() const
+{
+  Info FunctionInfo(__func__);
+  TriangleVectorMap::const_iterator runner;
+  runner = GetIteratortoSmallestDistance();
+  if (runner != IntersectionList.end()) {
+    return ((*runner).first);
+  }
+  // return reference, if none can be found
+  return NULL;
+};
+
+/** Checks whether reference TriangleIntersectionList::Point of this class is inside or outside.
+ * \return true - TriangleIntersectionList::Point is inside, false - is outside
+ */
+bool TriangleIntersectionList::IsInside() const
+{
+  Info FunctionInfo(__func__);
+  TriangleVectorMap::const_iterator runner;
+  runner = GetIteratortoSmallestDistance();
+  if (runner != IntersectionList.end()) {
+    // if we have found one, check Scalarproduct between the vector
+    Vector TestVector = (Point) - (*(*runner).second);
+    if (fabs(TestVector.NormSquared()) < MYEPSILON) //
+      return true;
+    const double sign = (*runner).first->NormalVector.ScalarProduct(TestVector);
+    if (sign < 0) {
+      return true;
+    } else {
+      return false;
+    }
+  }
+  // so far away from surface that there are no triangles in list
+  return false;
+};
+
+/** Puts all triangles in vicinity (by \a *LC) into a hash map with Intersection vectors.
+ * Private function for constructor of TriangleIntersectionList.
+ */
+void TriangleIntersectionList::GatherIntersectionsWithTriangles()
+{
+  Info FunctionInfo(__func__);
+
+  // get closest points
+  boost::scoped_ptr< DistanceToPointMap > points(Tess->FindClosestBoundaryPointsToVector(Point,Vicinity));
+  if (points == NULL) {
+    DoeLog(1) && (eLog()<< Verbose(1) << "There is no nearest point: too far away from the surface." << endl);
+    return;
+  }
+
+  // gather all triangles in *LC-neighbourhood
+  TriangleSet triangles;
+  for (DistanceToPointMap::iterator Runner = points->begin(); Runner != points->end(); Runner++)
+    for (LineMap::iterator LineRunner = Runner->second->lines.begin(); LineRunner != Runner->second->lines.end(); LineRunner++)
+      for (TriangleMap::iterator TriangleRunner = LineRunner->second->triangles.begin(); TriangleRunner != LineRunner->second->triangles.end(); TriangleRunner++)
+        triangles.insert(TriangleRunner->second);
+
+  Vector *Intersection = NULL;
+  for (TriangleSet::const_iterator TriangleRunner = triangles.begin(); TriangleRunner != triangles.end(); TriangleRunner++) {
+    // get intersection with triangle plane
+    Intersection = new Vector;
+    (*TriangleRunner)->GetClosestPointInsideTriangle(Point, *Intersection);
+    //Log() << Verbose(1) << "Intersection between " << Point << " and " << **TriangleRunner << " is at " << *Intersection << "." << endl;
+    IntersectionList.insert( pair<BoundaryTriangleSet *, Vector * > (*TriangleRunner, Intersection) );
+  }
+};
+
+/** Fills the private distance list
+ */
+void TriangleIntersectionList::FillDistanceList() const
+{
+  Info FunctionInfo(__func__);
+  if (DistanceList.empty())
+    for (TriangleVectorMap::const_iterator runner = IntersectionList.begin(); runner != IntersectionList.end(); runner++)
+      DistanceList.insert( pair<double, BoundaryTriangleSet *> (Point.distance(*(*runner).second), (*runner).first) );
+
+  //for (DistanceTriangleMap::const_iterator runner = DistanceList.begin(); runner != DistanceList.end(); runner++)
+  //  Log() << Verbose(1) << (*runner).first << " away from " << *(*runner).second << endl;
+};
+
+
+/** Returns the iterator in VectorTriangleMap to the smallest distance.
+ * This is a private helper function as the iterator is then evaluated in some other functions.
+ * \return iterator or TriangleIntersectionList::IntersectionList.end() if none could be found
+ */
+TriangleVectorMap::const_iterator TriangleIntersectionList::GetIteratortoSmallestDistance() const
+{
+  Info FunctionInfo(__func__);
+  FillDistanceList();
+
+  // do we have any intersections?
+  TriangleVectorMap::const_iterator runner;
+  if (!DistanceList.empty()) {
+    // get closest triangle
+    runner = IntersectionList.find(DistanceList.begin()->second);
+  }
+  return runner;
+};
+
Index: src/Tesselation/triangleintersectionlist.hpp
===================================================================
--- src/Tesselation/triangleintersectionlist.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/triangleintersectionlist.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,61 @@
+/*
+ * TriangleIntersectionList.hpp
+ *
+ *  Created on: Mar 1, 2010
+ *      Author: heber
+ */
+
+#ifndef TRIANGLEINTERSECTIONLIST_HPP_
+#define TRIANGLEINTERSECTIONLIST_HPP_
+
+using namespace std;
+
+/*********************************************** includes ***********************************/
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <map>
+
+/****************************************** forward declarations *****************************/
+
+class BoundaryTriangleSet;
+class LinkedCell;
+class Tesselation;
+class Vector;
+
+/********************************************** definitions *********************************/
+
+#define TriangleVectorMap map < class BoundaryTriangleSet *, Vector *>
+#define DistanceTriangleMap map < double, class BoundaryTriangleSet *>
+
+// ======================================================== class TriangleIntersectionList =======================================
+
+/** Stores all intersection vectors to a list of triangles.
+ */
+class TriangleIntersectionList
+{
+public:
+  TriangleIntersectionList(const Vector &x, const Tesselation *surface, const LinkedCell* LC);
+  ~TriangleIntersectionList();
+
+  double GetSmallestDistance() const;
+  Vector GetClosestIntersection() const;
+  BoundaryTriangleSet * GetClosestTriangle() const;
+  bool IsInside() const;
+
+private:
+  void GatherIntersectionsWithTriangles();
+  TriangleVectorMap::const_iterator GetIteratortoSmallestDistance() const;
+  void FillDistanceList() const;
+
+  const Vector &Point;
+  const Tesselation *Tess;
+  const LinkedCell *Vicinity;
+  TriangleVectorMap IntersectionList;
+  mutable DistanceTriangleMap DistanceList;
+};
+
+#endif /* TRIANGLEINTERSECTIONLIST_HPP_ */
Index: src/Tesselation/unittests/Makefile.am
===================================================================
--- src/Tesselation/unittests/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/unittests/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,47 @@
+# PLEASE adhere to the alphabetical ordering in this Makefile!
+# Also indentation by a single tab
+
+TESSELATIONTESTSSOURCES = \
+  ../Tesselation/unittests/TesselationUnitTest.cpp \
+  ../Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.cpp \
+  ../Tesselation/unittests/Tesselation_InsideOutsideUnitTest.cpp
+
+TESSELATIONTESTSHEADERS = \
+	../Tesselation/unittests/TesselationUnitTest.hpp \
+  ../Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.hpp \
+  ../Tesselation/unittests/Tesselation_InsideOutsideUnitTest.hpp
+
+TESSELATIONTESTS = \
+  TesselationUnitTest \
+  Tesselation_BoundaryTriangleUnitTest \
+  Tesselation_InOutsideUnitTest
+
+TESTS += $(TESSELATIONTESTS)
+check_PROGRAMS += $(TESSELATIONTESTS) 
+noinst_PROGRAMS += $(TESSELATIONTESTS)
+
+TESSELATIONLIBS = \
+	../libMolecuilderUI.la \
+	../libMolecuilder.la \
+	$(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la \
+	${CodePatterns_LIBS} \
+	$(BOOST_LIB)
+
+
+TesselationUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+	../Tesselation/unittests/TesselationUnitTest.cpp \
+	../Tesselation/unittests/TesselationUnitTest.hpp
+TesselationUnitTest_LDADD = ${TESSELATIONLIBS}
+
+Tesselation_BoundaryTriangleUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+	../Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.cpp \
+	../Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.hpp 
+Tesselation_BoundaryTriangleUnitTest_LDADD = ${TESSELATIONLIBS}
+
+Tesselation_InOutsideUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+	../Tesselation/unittests/Tesselation_InsideOutsideUnitTest.cpp \
+	../Tesselation/unittests/Tesselation_InsideOutsideUnitTest.hpp
+Tesselation_InOutsideUnitTest_LDADD = ${TESSELATIONLIBS}
+
+
+#AUTOMAKE_OPTIONS = parallel-tests
Index: src/Tesselation/unittests/TesselationUnitTest.cpp
===================================================================
--- src/Tesselation/unittests/TesselationUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/unittests/TesselationUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,193 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * TesselationUnitTest.cpp
+ *
+ *  Created on: Aug 26, 2009
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+using namespace std;
+
+#include <cppunit/CompilerOutputter.h>
+#include <cppunit/extensions/TestFactoryRegistry.h>
+#include <cppunit/ui/text/TestRunner.h>
+
+#include <cstring>
+
+#include "Tesselation/BoundaryLineSet.hpp"
+#include "Tesselation/BoundaryTriangleSet.hpp"
+#include "Tesselation/CandidateForTesselation.hpp"
+#include "CodePatterns/Log.hpp"
+#include "Helpers/defs.hpp"
+#include "PointCloudAdaptor.hpp"
+#include "Tesselation/TesselPoint.hpp"
+
+#include "TesselationUnitTest.hpp"
+
+#ifdef HAVE_TESTRUNNER
+#include "UnitTestMain.hpp"
+#endif /*HAVE_TESTRUNNER*/
+
+const double TesselationTest::SPHERERADIUS=2.;
+
+/********************************************** Test classes **************************************/
+
+// Registers the fixture into the 'registry'
+CPPUNIT_TEST_SUITE_REGISTRATION( TesselationTest );
+
+
+void TesselationTest::setUp()
+{
+  // create corners
+  class TesselPoint *Walker;
+  Walker = new TesselPoint;
+  Walker->setPosition(Vector(1., 0., -1.));
+  Walker->setName("1");
+  Walker->setNr(1);
+  Corners.push_back(Walker);
+  Walker = new TesselPoint;
+  Walker->setPosition(Vector(-1., 1., -1.));
+  Walker->setName("2");
+  Walker->setNr(2);
+  Corners.push_back(Walker);
+  Walker = new TesselPoint;
+  Walker->setPosition(Vector(-1., -1., -1.));
+  Walker->setName("3");
+  Walker->setNr(3);
+  Corners.push_back(Walker);
+  Walker = new TesselPoint;
+  Walker->setPosition(Vector(-1., 0., 1.));
+  Walker->setName("4");
+  Walker->setNr(4);
+  Corners.push_back(Walker);
+
+  // create linkedcell
+  PointCloudAdaptor<TesselPointSTLList> cloud(&Corners, "TesselPointSTLList");
+  LinkedList = new LinkedCell(cloud, 2.*SPHERERADIUS);
+
+  // create tesselation
+  TesselStruct = new Tesselation;
+  CPPUNIT_ASSERT_EQUAL( true, TesselStruct->PointsOnBoundary.empty() );
+  CPPUNIT_ASSERT_EQUAL( true, TesselStruct->LinesOnBoundary.empty() );
+  CPPUNIT_ASSERT_EQUAL( true, TesselStruct->TrianglesOnBoundary.empty() );
+  TesselStruct->FindStartingTriangle(SPHERERADIUS, LinkedList);
+
+  CandidateForTesselation *baseline = NULL;
+  BoundaryTriangleSet *T = NULL;
+  bool OneLoopWithoutSuccessFlag = true;
+  bool TesselationFailFlag = false;
+  while ((!TesselStruct->OpenLines.empty()) && (OneLoopWithoutSuccessFlag)) {
+    // 2a. fill all new OpenLines
+    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
+      baseline = Runner->second;
+      if (baseline->pointlist.empty()) {
+        T = (((baseline->BaseLine->triangles.begin()))->second);
+        TesselationFailFlag = TesselStruct->FindNextSuitableTriangle(*baseline, *T, SPHERERADIUS, LinkedList); //the line is there, so there is a triangle, but only one.
+      }
+    }
+
+    // 2b. search for smallest ShortestAngle among all candidates
+    double ShortestAngle = 4.*M_PI;
+    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
+      if (Runner->second->ShortestAngle < ShortestAngle) {
+        baseline = Runner->second;
+        ShortestAngle = baseline->ShortestAngle;
+      }
+    }
+    if ((ShortestAngle == 4.*M_PI) || (baseline->pointlist.empty()))
+      OneLoopWithoutSuccessFlag = false;
+    else {
+      TesselStruct->AddCandidatePolygon(*baseline, SPHERERADIUS, LinkedList);
+    }
+  }
+};
+
+
+void TesselationTest::tearDown()
+{
+  delete(LinkedList);
+  delete(TesselStruct);
+  for (TesselPointSTLList::iterator Runner = Corners.begin(); Runner != Corners.end(); Runner++)
+    delete(*Runner);
+  Corners.clear();
+  logger::purgeInstance();
+  errorLogger::purgeInstance();
+};
+
+/** UnitTest for Contains...()
+ *
+ */
+void TesselationTest::ContainmentTest()
+{
+  class BoundaryPointSet *point = NULL;
+  class BoundaryLineSet *line = NULL;
+
+  // check ContainsBoundaryPoint
+  for(LineMap::iterator Runner = TesselStruct->LinesOnBoundary.begin(); Runner != TesselStruct->LinesOnBoundary.end(); Runner++) {
+    CPPUNIT_ASSERT_EQUAL( true, (Runner->second)->ContainsBoundaryPoint((Runner->second)->endpoints[0]));
+    CPPUNIT_ASSERT_EQUAL( true, (Runner->second)->ContainsBoundaryPoint((Runner->second)->endpoints[1]));
+  }
+  for(TriangleMap::iterator Runner = TesselStruct->TrianglesOnBoundary.begin(); Runner != TesselStruct->TrianglesOnBoundary.end(); Runner++) {
+    for(PointMap::iterator PointRunner = TesselStruct->PointsOnBoundary.begin(); PointRunner != TesselStruct->PointsOnBoundary.end(); PointRunner++) {
+      point = PointRunner->second;
+      for (int i=0;i<3;i++)
+        if (point == (Runner->second)->endpoints[i])
+          point = NULL;
+      if (point != NULL)
+        break;
+    }
+    CPPUNIT_ASSERT_EQUAL( true, (Runner->second)->ContainsBoundaryPoint((Runner->second)->endpoints[0]));
+    CPPUNIT_ASSERT_EQUAL( true, (Runner->second)->ContainsBoundaryPoint((Runner->second)->endpoints[1]));
+    CPPUNIT_ASSERT_EQUAL( true, (Runner->second)->ContainsBoundaryPoint((Runner->second)->endpoints[2]));
+    CPPUNIT_ASSERT_EQUAL( false, (Runner->second)->ContainsBoundaryPoint(point));
+  }
+
+  // check ContainsBoundaryLine
+  for(TriangleMap::iterator Runner = TesselStruct->TrianglesOnBoundary.begin(); Runner != TesselStruct->TrianglesOnBoundary.end(); Runner++) {
+    for(LineMap::iterator LineRunner = TesselStruct->LinesOnBoundary.begin(); LineRunner != TesselStruct->LinesOnBoundary.end(); LineRunner++) {
+      line = LineRunner->second;
+      for (int i=0;i<3;i++)
+        if (line == (Runner->second)->lines[i])
+          line = NULL;
+      if (line != NULL)
+        break;
+    }
+    CPPUNIT_ASSERT_EQUAL( true, (Runner->second)->ContainsBoundaryLine((Runner->second)->lines[0]));
+    CPPUNIT_ASSERT_EQUAL( true, (Runner->second)->ContainsBoundaryLine((Runner->second)->lines[1]));
+    CPPUNIT_ASSERT_EQUAL( true, (Runner->second)->ContainsBoundaryLine((Runner->second)->lines[2]));
+    CPPUNIT_ASSERT_EQUAL( false, (Runner->second)->ContainsBoundaryLine(line));
+  }
+
+  // check IsPresentTupel
+  CPPUNIT_ASSERT_EQUAL( true, true );
+}
+
+/** UnitTest for Tesselation::GetAllTriangles()
+ *
+ */
+void TesselationTest::GetAllTrianglesTest()
+{
+  class BoundaryPointSet *Walker = NULL;
+
+  // check that there are three adjacent triangles for every boundary point
+  for (PointMap::iterator Runner = TesselStruct->PointsOnBoundary.begin(); Runner != TesselStruct->PointsOnBoundary.end(); Runner++) {
+    Walker = Runner->second;
+    set<BoundaryTriangleSet*> *triangles = TesselStruct->GetAllTriangles(Walker);
+    CPPUNIT_ASSERT_EQUAL( (size_t)3, triangles->size() );
+    // check that the returned triangle all contain the Walker
+    for (set<BoundaryTriangleSet*>::iterator TriangleRunner = triangles->begin(); TriangleRunner != triangles->end(); TriangleRunner++)
+      CPPUNIT_ASSERT_EQUAL( true, (*TriangleRunner)->ContainsBoundaryPoint(Walker) );
+    delete(triangles);
+  }
+}
Index: src/Tesselation/unittests/TesselationUnitTest.hpp
===================================================================
--- src/Tesselation/unittests/TesselationUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/unittests/TesselationUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,50 @@
+/*
+ * TesselationUnitTest.hpp
+ *
+ *  Created on: Aug 26, 2009
+ *      Author: heber
+ */
+
+#ifndef TESSELATIONUNITTEST_HPP_
+#define TESSELATIONUNITTEST_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+/*********************************************** includes ***********************************/
+
+#include <cppunit/extensions/HelperMacros.h>
+
+#include "linkedcell.hpp"
+#include "Tesselation/tesselation.hpp"
+
+/********************************************** Test classes **************************************/
+
+class TesselationTest : public CppUnit::TestFixture
+{
+    CPPUNIT_TEST_SUITE( TesselationTest) ;
+    CPPUNIT_TEST ( GetAllTrianglesTest );
+    CPPUNIT_TEST ( ContainmentTest );
+    CPPUNIT_TEST_SUITE_END();
+
+public:
+      void setUp();
+      void tearDown();
+      void GetAllTrianglesTest();
+      void ContainmentTest();
+
+
+private:
+      static const double SPHERERADIUS;
+
+      class Tesselation *TesselStruct;
+      TesselPointSTLList Corners;
+      class LinkedCell *LinkedList;
+};
+
+
+
+#endif /* TESSELATIONUNITTEST_HPP_ */
Index: src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.cpp
===================================================================
--- src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,214 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * Tesselation_BoundaryTriangleUnitTest.cpp
+ *
+ *  Created on: Jan 13, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+using namespace std;
+
+#include <cppunit/CompilerOutputter.h>
+#include <cppunit/extensions/TestFactoryRegistry.h>
+#include <cppunit/ui/text/TestRunner.h>
+
+#include <cstring>
+#include <iostream>
+
+#include "CodePatterns/Log.hpp"
+#include "Helpers/defs.hpp"
+#include "Tesselation/TesselPoint.hpp"
+#include "Tesselation/BoundaryPointSet.hpp"
+#include "Tesselation/BoundaryLineSet.hpp"
+#include "Tesselation/BoundaryTriangleSet.hpp"
+#include "Tesselation/CandidateForTesselation.hpp"
+
+#include "Tesselation_BoundaryTriangleUnitTest.hpp"
+
+#ifdef HAVE_TESTRUNNER
+#include "UnitTestMain.hpp"
+#endif /*HAVE_TESTRUNNER*/
+
+const double TesselationBoundaryTriangleTest::SPHERERADIUS=2.;
+
+/********************************************** Test classes **************************************/
+
+// Registers the fixture into the 'registry'
+CPPUNIT_TEST_SUITE_REGISTRATION( TesselationBoundaryTriangleTest );
+
+
+void TesselationBoundaryTriangleTest::setUp()
+{
+  setVerbosity(5);
+
+  // create nodes
+  tesselpoints[0] = new TesselPoint;
+  tesselpoints[0]->setPosition(Vector(0., 0., 0.));
+  tesselpoints[0]->setName("1");
+  tesselpoints[0]->setNr(1);
+  points[0] = new BoundaryPointSet(tesselpoints[0]);
+  tesselpoints[1] = new TesselPoint;
+  tesselpoints[1]->setPosition(Vector(0., 1., 0.));
+  tesselpoints[1]->setName("2");
+  tesselpoints[1]->setNr(2);
+  points[1] = new BoundaryPointSet(tesselpoints[1]);
+  tesselpoints[2] = new TesselPoint;
+  tesselpoints[2]->setPosition(Vector(1., 0., 0.));
+  tesselpoints[2]->setName("3");
+  tesselpoints[2]->setNr(3);
+  points[2] = new BoundaryPointSet(tesselpoints[2] );
+
+  // create line
+  lines[0] = new BoundaryLineSet(points[0], points[1], 0);
+  lines[1] = new BoundaryLineSet(points[1], points[2], 1);
+  lines[2] = new BoundaryLineSet(points[0], points[2], 2);
+
+  // create triangle
+  triangle = new BoundaryTriangleSet(lines, 0);
+  triangle->GetNormalVector(Vector(0.,0.,1.));
+};
+
+
+void TesselationBoundaryTriangleTest::tearDown()
+{
+  delete(triangle);
+  for (int i=0;i<3;++i) {
+    // TesselPoint does not delete its vector as it only got a reference
+    delete tesselpoints[i];
+  }
+  logger::purgeInstance();
+  errorLogger::purgeInstance();
+};
+
+/** UnitTest for Tesselation::IsInnerPoint()
+ */
+void TesselationBoundaryTriangleTest::GetClosestPointOnPlaneTest()
+{
+  Vector TestIntersection;
+  Vector Point;
+
+  // simple test on y line
+  Point = Vector(-1.,0.5,0.);
+  CPPUNIT_ASSERT_EQUAL( 1., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(0.,0.5,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+  Point = Vector(-4.,0.5,0.);
+  CPPUNIT_ASSERT_EQUAL( 16., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(0.,0.5,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+
+  // simple test on x line
+  Point = Vector(0.5,-1.,0.);
+  CPPUNIT_ASSERT_EQUAL( 1., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(0.5,0.,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+  Point = Vector(0.5,-6.,0.);
+  CPPUNIT_ASSERT_EQUAL( 36., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(0.5,0.,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+
+  // simple test on slanted line
+  Point = Vector(1.,1.,0.);
+  CPPUNIT_ASSERT_EQUAL( 0.5, triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(0.5,0.5,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+  Point = Vector(5.,5.,0.);
+  CPPUNIT_ASSERT_EQUAL( 40.5, triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(0.5,0.5,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+
+  // simple test on first node
+  Point = Vector(-1.,-1.,0.);
+  CPPUNIT_ASSERT_EQUAL( 2., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(0.,0.,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+
+  // simple test on second node
+  Point = Vector(0.,2.,0.);
+  CPPUNIT_ASSERT_EQUAL( 1., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(0.,1.,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+
+  // simple test on third node
+  Point = Vector(2.,0.,0.);
+  CPPUNIT_ASSERT_EQUAL( 1., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(1.,0.,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+};
+
+/** UnitTest for Tesselation::IsInnerPoint()
+ */
+void TesselationBoundaryTriangleTest::GetClosestPointOffPlaneTest()
+{
+  Vector TestIntersection;
+  Vector Point;
+
+  // straight down/up
+  Point = Vector(1./3.,1./3.,+5.);
+  CPPUNIT_ASSERT_EQUAL( 25. , triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(1./3.,1./3.,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+  Point = Vector(1./3.,1./3.,-5.);
+  CPPUNIT_ASSERT_EQUAL( 25. , triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(1./3.,1./3.,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+
+  // simple test on y line
+  Point = Vector(-1.,0.5,+2.);
+  CPPUNIT_ASSERT_EQUAL( 5., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(0.,0.5,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+  Point = Vector(-1.,0.5,-3.);
+  CPPUNIT_ASSERT_EQUAL( 10., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(0.,0.5,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+
+  // simple test on x line
+  Point = Vector(0.5,-1.,+1.);
+  CPPUNIT_ASSERT_EQUAL( 2., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(0.5,0.,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+  Point = Vector(0.5,-1.,-2.);
+  CPPUNIT_ASSERT_EQUAL( 5., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(0.5,0.,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+
+  // simple test on slanted line
+  Point = Vector(1.,1.,+3.);
+  CPPUNIT_ASSERT_EQUAL( 9.5, triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(0.5,0.5,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+  Point = Vector(1.,1.,-4.);
+  CPPUNIT_ASSERT_EQUAL( 16.5, triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(0.5,0.5,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+
+  // simple test on first node
+  Point = Vector(-1.,-1.,5.);
+  CPPUNIT_ASSERT_EQUAL( 27., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(0.,0.,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+
+  // simple test on second node
+  Point = Vector(0.,2.,5.);
+  CPPUNIT_ASSERT_EQUAL( 26., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(0.,1.,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+
+  // simple test on third node
+  Point = Vector(2.,0.,5.);
+  CPPUNIT_ASSERT_EQUAL( 26., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
+  Point = Vector(1.,0.,0.);
+  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
+};
Index: src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.hpp
===================================================================
--- src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/unittests/Tesselation_BoundaryTriangleUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,52 @@
+/*
+ * Tesselation_BoundaryTriangleUnitTest.hpp
+ *
+ *  Created on: Jan 13, 2010
+ *      Author: heber
+ */
+
+#ifndef TESSELATION_BOUNDARYTRIANGLEUNITTEST_HPP_
+#define TESSELATION_BOUNDARYTRIANGLEUNITTEST_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+/*********************************************** includes ***********************************/
+
+#include <cppunit/extensions/HelperMacros.h>
+
+#include "linkedcell.hpp"
+#include "Tesselation/tesselation.hpp"
+
+class TesselPoint;
+
+/********************************************** Test classes **************************************/
+
+class TesselationBoundaryTriangleTest : public CppUnit::TestFixture
+{
+    CPPUNIT_TEST_SUITE( TesselationBoundaryTriangleTest) ;
+    CPPUNIT_TEST ( GetClosestPointOnPlaneTest );
+    CPPUNIT_TEST ( GetClosestPointOffPlaneTest );
+    CPPUNIT_TEST_SUITE_END();
+
+public:
+      void setUp();
+      void tearDown();
+      void GetClosestPointOnPlaneTest();
+      void GetClosestPointOffPlaneTest();
+
+private:
+      static const double SPHERERADIUS;
+
+      class BoundaryTriangleSet *triangle;
+      class BoundaryLineSet *lines[3];
+      class BoundaryPointSet *points[3];
+      class TesselPoint *tesselpoints[3];
+      TesselPointSTLList Corners;
+};
+
+
+#endif /* TESSELATION_BOUNDARYTRIANGLEUNITTEST_HPP_ */
Index: src/Tesselation/unittests/Tesselation_InsideOutsideUnitTest.cpp
===================================================================
--- src/Tesselation/unittests/Tesselation_InsideOutsideUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/unittests/Tesselation_InsideOutsideUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,175 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * Tesselation_InsideOutsideUnitTest.cpp
+ *
+ *  Created on: Dec 28, 2009
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+using namespace std;
+
+#include <cppunit/CompilerOutputter.h>
+#include <cppunit/extensions/TestFactoryRegistry.h>
+#include <cppunit/ui/text/TestRunner.h>
+
+#include <cstring>
+#include <iostream>
+
+#include "Tesselation/BoundaryLineSet.hpp"
+#include "Tesselation/BoundaryTriangleSet.hpp"
+#include "Tesselation/CandidateForTesselation.hpp"
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+#include "Helpers/defs.hpp"
+#include "PointCloudAdaptor.hpp"
+#include "Tesselation/TesselPoint.hpp"
+
+#include "Tesselation_InsideOutsideUnitTest.hpp"
+
+#ifdef HAVE_TESTRUNNER
+#include "UnitTestMain.hpp"
+#endif /*HAVE_TESTRUNNER*/
+
+const double TesselationInOutsideTest::SPHERERADIUS=2.;
+
+/********************************************** Test classes **************************************/
+
+// Registers the fixture into the 'registry'
+CPPUNIT_TEST_SUITE_REGISTRATION( TesselationInOutsideTest );
+
+void TesselationInOutsideTest::setUp()
+{
+  setVerbosity(2);
+
+  // create corners
+  class TesselPoint *Walker;
+  Walker = new TesselPoint;
+  Walker->setPosition(Vector(0., 0., 0.));
+  Walker->setName("1");
+  Walker->setNr(1);
+  Corners.push_back(Walker);
+  Walker = new TesselPoint;
+  Walker->setPosition(Vector(0., 1., 0.));
+  Walker->setName("2");
+  Walker->setNr(2);
+  Corners.push_back(Walker);
+  Walker = new TesselPoint;
+  Walker->setPosition(Vector(1., 0., 0.));
+  Walker->setName("3");
+  Walker->setNr(3);
+  Corners.push_back(Walker);
+  Walker = new TesselPoint;
+  Walker->setPosition(Vector(1., 1., 0.));
+  Walker->setName("4");
+  Walker->setNr(4);
+  Corners.push_back(Walker);
+  Walker = new TesselPoint;
+  Walker->setPosition(Vector(0., 0., 1.));
+  Walker->setName("5");
+  Walker->setNr(5);
+  Corners.push_back(Walker);
+  Walker = new TesselPoint;
+  Walker->setPosition(Vector(0., 1., 1.));
+  Walker->setName("6");
+  Walker->setNr(6);
+  Corners.push_back(Walker);
+  Walker = new TesselPoint;
+  Walker->setPosition(Vector(1., 0., 1.));
+  Walker->setName("7");
+  Walker->setNr(7);
+  Corners.push_back(Walker);
+  Walker = new TesselPoint;
+  Walker->setPosition(Vector(1., 1., 1.));
+  Walker->setName("8");
+  Walker->setNr(8);
+  Corners.push_back(Walker);
+
+  // create linkedcell
+  PointCloudAdaptor< TesselPointSTLList > cloud(&Corners, "TesselPointSTLList");
+  LinkedList = new LinkedCell(cloud, 2.*SPHERERADIUS);
+
+  // create tesselation
+  TesselStruct = new Tesselation;
+  TesselStruct->FindStartingTriangle(SPHERERADIUS, LinkedList);
+
+  CandidateForTesselation *baseline = NULL;
+  BoundaryTriangleSet *T = NULL;
+  bool OneLoopWithoutSuccessFlag = true;
+  bool TesselationFailFlag = false;
+  while ((!TesselStruct->OpenLines.empty()) && (OneLoopWithoutSuccessFlag)) {
+    // 2a. fill all new OpenLines
+    DoLog(1) && (Log() << Verbose(1) << "There are " << TesselStruct->OpenLines.size() << " open lines to scan for candidates:" << endl);
+    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++)
+      DoLog(2) && (Log() << Verbose(2) << *(Runner->second) << endl);
+
+    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
+      baseline = Runner->second;
+      if (baseline->pointlist.empty()) {
+        T = (((baseline->BaseLine->triangles.begin()))->second);
+        DoLog(1) && (Log() << Verbose(1) << "Finding best candidate for open line " << *baseline->BaseLine << " of triangle " << *T << endl);
+        TesselationFailFlag = TesselStruct->FindNextSuitableTriangle(*baseline, *T, SPHERERADIUS, LinkedList); //the line is there, so there is a triangle, but only one.
+      }
+    }
+
+    // 2b. search for smallest ShortestAngle among all candidates
+    double ShortestAngle = 4.*M_PI;
+    DoLog(1) && (Log() << Verbose(1) << "There are " << TesselStruct->OpenLines.size() << " open lines to scan for the best candidates:" << endl);
+    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++)
+      DoLog(2) && (Log() << Verbose(2) << *(Runner->second) << endl);
+
+    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
+      if (Runner->second->ShortestAngle < ShortestAngle) {
+        baseline = Runner->second;
+        ShortestAngle = baseline->ShortestAngle;
+        //Log() << Verbose(1) << "New best candidate is " << *baseline->BaseLine << " with point " << *baseline->point << " and angle " << baseline->ShortestAngle << endl;
+      }
+    }
+    if ((ShortestAngle == 4.*M_PI) || (baseline->pointlist.empty()))
+      OneLoopWithoutSuccessFlag = false;
+    else {
+      TesselStruct->AddCandidatePolygon(*baseline, SPHERERADIUS, LinkedList);
+    }
+  }
+};
+
+
+void TesselationInOutsideTest::tearDown()
+{
+  delete(LinkedList);
+  delete(TesselStruct);
+  for (TesselPointSTLList::iterator Runner = Corners.begin(); Runner != Corners.end(); Runner++)
+    delete(*Runner);
+  Corners.clear();
+  logger::purgeInstance();
+  errorLogger::purgeInstance();
+};
+
+/** UnitTest for Tesselation::IsInnerPoint()
+ */
+void TesselationInOutsideTest::IsInnerPointTest()
+{
+  double n[3];
+  const double boundary = 2.;
+  const double step = 1.;
+
+  // go through the mesh and check each point
+  for (n[0] = -boundary; n[0] <= boundary; n[0]+=step)
+    for (n[1] = -boundary; n[1] <= boundary; n[1]+=step)
+      for (n[2] = -boundary; n[2] <= boundary; n[2]+=step) {
+        if ( ((n[0] >= 0.) && (n[1] >= 0.) && (n[2] >= 0.)) && ((n[0] <= 1.) && (n[1] <= 1.) && (n[2] <= 1.)))
+          CPPUNIT_ASSERT_EQUAL( true , TesselStruct->IsInnerPoint(Vector(n[0], n[1], n[2]), LinkedList) );
+        else
+          CPPUNIT_ASSERT_EQUAL( false , TesselStruct->IsInnerPoint(Vector(n[0], n[1], n[2]), LinkedList) );
+      }
+};
Index: src/Tesselation/unittests/Tesselation_InsideOutsideUnitTest.hpp
===================================================================
--- src/Tesselation/unittests/Tesselation_InsideOutsideUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/Tesselation/unittests/Tesselation_InsideOutsideUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,46 @@
+/*
+ * Tesselation_InsideOutsideUnitTest.hpp
+ *
+ *  Created on: Dec 28, 2009
+ *      Author: heber
+ */
+
+#ifndef TESSELATION_INSIDEOUTSIDEUNITTEST_HPP_
+#define TESSELATION_INSIDEOUTSIDEUNITTEST_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+/*********************************************** includes ***********************************/
+
+#include <cppunit/extensions/HelperMacros.h>
+
+#include "linkedcell.hpp"
+#include "Tesselation/tesselation.hpp"
+
+/********************************************** Test classes **************************************/
+
+class TesselationInOutsideTest : public CppUnit::TestFixture
+{
+    CPPUNIT_TEST_SUITE( TesselationInOutsideTest) ;
+    CPPUNIT_TEST ( IsInnerPointTest );
+    CPPUNIT_TEST_SUITE_END();
+
+public:
+      void setUp();
+      void tearDown();
+      void IsInnerPointTest();
+
+private:
+      static const double SPHERERADIUS;
+
+      class Tesselation *TesselStruct;
+      TesselPointSTLList Corners;
+      class LinkedCell *LinkedList;
+};
+
+
+#endif /* TESSELATION_INSIDEOUTSIDEUNITTEST_HPP_ */
Index: src/Thermostats/Berendsen.cpp
===================================================================
--- src/Thermostats/Berendsen.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Thermostats/Berendsen.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -14,5 +14,5 @@
 
 #include "Berendsen.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "config.hpp"
 #include "CodePatterns/Verbose.hpp"
Index: src/Thermostats/GaussianThermostat.cpp
===================================================================
--- src/Thermostats/GaussianThermostat.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Thermostats/GaussianThermostat.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -19,5 +19,5 @@
 #include "LinearAlgebra/Vector.hpp"
 #include "AtomSet.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "config.hpp"
 #include "World.hpp"
Index: src/Thermostats/Langevin.cpp
===================================================================
--- src/Thermostats/Langevin.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Thermostats/Langevin.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -14,5 +14,5 @@
 
 #include "Langevin.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "config.hpp"
 #include "CodePatterns/Verbose.hpp"
Index: src/Thermostats/NoseHoover.cpp
===================================================================
--- src/Thermostats/NoseHoover.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Thermostats/NoseHoover.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -15,5 +15,5 @@
 #include "NoseHoover.hpp"
 
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "config.hpp"
 #include "CodePatterns/Verbose.hpp"
Index: src/Thermostats/Woodcock.cpp
===================================================================
--- src/Thermostats/Woodcock.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/Thermostats/Woodcock.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -15,5 +15,5 @@
 #include "Woodcock.hpp"
 
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "config.hpp"
 #include "CodePatterns/Verbose.hpp"
Index: src/UIElements/CommandLineUI/CommandLineDialog.cpp
===================================================================
--- src/UIElements/CommandLineUI/CommandLineDialog.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/CommandLineUI/CommandLineDialog.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -46,4 +46,12 @@
 void CommandLineDialog::queryInts(const char* title, string _description){
   registerQuery(new IntsCommandLineQuery(title, _description));
+}
+
+void CommandLineDialog::queryUnsignedInt(const char* title, string _description){
+  registerQuery(new UnsignedIntCommandLineQuery(title, _description));
+}
+
+void CommandLineDialog::queryUnsignedInts(const char* title, string _description){
+  registerQuery(new UnsignedIntsCommandLineQuery(title, _description));
 }
 
Index: src/UIElements/CommandLineUI/CommandLineDialog.hpp
===================================================================
--- src/UIElements/CommandLineUI/CommandLineDialog.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/CommandLineUI/CommandLineDialog.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -36,4 +36,6 @@
   virtual void queryInt(const char *, std::string = "");
   virtual void queryInts(const char *, std::string = "");
+  virtual void queryUnsignedInt(const char *, std::string = "");
+  virtual void queryUnsignedInts(const char *, std::string = "");
   virtual void queryBoolean(const char *, std::string = "");
   virtual void queryString(const char*, std::string = "");
@@ -72,4 +74,6 @@
   class StringCommandLineQuery;
   class StringsCommandLineQuery;
+  class UnsignedIntCommandLineQuery;
+  class UnsignedIntsCommandLineQuery;
   class VectorCommandLineQuery;
   class VectorsCommandLineQuery;
Index: src/UIElements/CommandLineUI/CommandLineParser.cpp
===================================================================
--- src/UIElements/CommandLineUI/CommandLineParser.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/CommandLineUI/CommandLineParser.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -39,4 +39,6 @@
 
 #include "CodePatterns/Singleton_impl.hpp"
+
+using namespace MoleCuilder;
 
 class element;
@@ -231,4 +233,22 @@
 //                  po::value < std::vector<int> >()->default_value(boost::lexical_cast< std::vector<int> >(currentOption->getDefaultValue().c_str())) :
                   po::value < std::vector<int> >()->multitoken(),
+                  currentOption->getDescription().c_str())
+        ;
+      break;
+    case TypeEnumContainer::UnsignedIntegerType:
+      OptionList->add_options()
+        (currentOption->getKeyAndShortForm().c_str(),
+            currentOption->hasDefaultValue() ?
+                  po::value < unsigned int >()->default_value(boost::lexical_cast<unsigned int>(currentOption->getDefaultValue().c_str())) :
+                  po::value < unsigned int >(),
+                  currentOption->getDescription().c_str())
+        ;
+      break;
+    case TypeEnumContainer::ListOfUnsignedIntegersType:
+      OptionList->add_options()
+        (currentOption->getKeyAndShortForm().c_str(),
+//            currentOption->hasDefaultValue() ?
+//                  po::value < std::vector<unsigned int> >()->default_value(boost::lexical_cast< std::vector<unsigned int> >(currentOption->getDefaultValue().c_str())) :
+                  po::value < std::vector<unsigned int> >()->multitoken(),
                   currentOption->getDescription().c_str())
         ;
Index: src/UIElements/CommandLineUI/CommandLineParser.hpp
===================================================================
--- src/UIElements/CommandLineUI/CommandLineParser.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/CommandLineUI/CommandLineParser.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -24,7 +24,9 @@
 #include <map>
 
-class Action;
-class CommandLineParser_ActionRegistry_ConsistencyTest;
-class OptionTrait;
+namespace MoleCuilder {
+  class Action;
+  class OptionTrait;
+}
+class CommandLineParser_ActionRegistry_ConsistenyTest;
 
 /** This class is a wrapper for boost::program_options.
@@ -151,5 +153,5 @@
 
   // adds options to the parser
-  void AddOptionToParser(const OptionTrait * const currentOption, po::options_description* OptionList);
+  void AddOptionToParser(const MoleCuilder::OptionTrait * const currentOption, po::options_description* OptionList);
 
   // creates a map from short forms to action tokens needed to parse command line
Index: src/UIElements/CommandLineUI/CommandLineStatusIndicator.cpp
===================================================================
--- src/UIElements/CommandLineUI/CommandLineStatusIndicator.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/CommandLineUI/CommandLineStatusIndicator.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,5 +26,5 @@
 #include "Actions/Process.hpp"
 
-using namespace std;
+using namespace MoleCuilder;
 
 CommandLineStatusIndicator::CommandLineStatusIndicator() :
@@ -46,7 +46,7 @@
     if(proc->getMaxSteps()>0){
       if(!proc->doesStop()){
-        cout << "Busy (" << proc->getName() << ") ";
+        std::cout << "Busy (" << proc->getName() << ") ";
         // we can show a percentage done
-        cout << (int)proc->getDoneRatio() << "% done" << endl;
+        std::cout << (int)proc->getDoneRatio() << "% done" << std::endl;
       }
     }
@@ -54,11 +54,11 @@
       // we only show some kind of busy animation
       if(proc->doesStart()){
-        cout << "Busy (" << proc->getName() << ")";
+        std::cout << "Busy (" << proc->getName() << ")";
       }
       if(!proc->doesStop()){
-        cout << ".";
+        std::cout << ".";
       }
       else {
-        cout << endl;
+        std::cout << std::endl;
       }
     }
Index: src/UIElements/CommandLineUI/CommandLineWindow.cpp
===================================================================
--- src/UIElements/CommandLineUI/CommandLineWindow.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/CommandLineUI/CommandLineWindow.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -35,5 +35,5 @@
 #include <iostream>
 
-using namespace std;
+using namespace MoleCuilder;
 
 // TODO: see what code can be moved to a base class for Graphic and CommandLine Windows
Index: src/UIElements/CommandLineUI/Query/AtomCommandLineQuery.cpp
===================================================================
--- src/UIElements/CommandLineUI/Query/AtomCommandLineQuery.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/CommandLineUI/Query/AtomCommandLineQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,5 +30,4 @@
 #include "CodePatterns/Verbose.hpp"
 #include "World.hpp"
-#include "Box.hpp"
 
 using namespace std;
Index: src/UIElements/CommandLineUI/Query/CommandLineQuery.hpp
===================================================================
--- src/UIElements/CommandLineUI/Query/CommandLineQuery.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/CommandLineUI/Query/CommandLineQuery.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -35,4 +35,18 @@
   IntsCommandLineQuery(std::string title, std::string _description = "");
   virtual ~IntsCommandLineQuery();
+  virtual bool handle();
+};
+
+class CommandLineDialog::UnsignedIntCommandLineQuery : public Dialog::UnsignedIntQuery {
+public:
+  UnsignedIntCommandLineQuery(std::string title, std::string _description = "");
+  virtual ~UnsignedIntCommandLineQuery();
+  virtual bool handle();
+};
+
+class CommandLineDialog::UnsignedIntsCommandLineQuery : public Dialog::UnsignedIntsQuery {
+public:
+  UnsignedIntsCommandLineQuery(std::string title, std::string _description = "");
+  virtual ~UnsignedIntsCommandLineQuery();
   virtual bool handle();
 };
Index: src/UIElements/CommandLineUI/Query/ElementCommandLineQuery.cpp
===================================================================
--- src/UIElements/CommandLineUI/Query/ElementCommandLineQuery.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/CommandLineUI/Query/ElementCommandLineQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -24,6 +24,6 @@
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"
-#include "element.hpp"
-#include "periodentafel.hpp"
+#include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
 #include "World.hpp"
 
Index: src/UIElements/CommandLineUI/Query/ElementsCommandLineQuery.cpp
===================================================================
--- src/UIElements/CommandLineUI/Query/ElementsCommandLineQuery.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/CommandLineUI/Query/ElementsCommandLineQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -24,6 +24,6 @@
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"
-#include "element.hpp"
-#include "periodentafel.hpp"
+#include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
 #include "World.hpp"
 
Index: src/UIElements/CommandLineUI/Query/UnsignedIntCommandLineQuery.cpp
===================================================================
--- src/UIElements/CommandLineUI/Query/UnsignedIntCommandLineQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/CommandLineUI/Query/UnsignedIntCommandLineQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,42 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * UnsignedIntCommandLineQuery.cpp
+ *
+ *  Created on: Oct 25, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "CommandLineUI/Query/CommandLineQuery.hpp"
+#include "CommandLineUI/CommandLineParser.hpp"
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+
+CommandLineDialog::UnsignedIntCommandLineQuery::UnsignedIntCommandLineQuery(string title, string _description) :
+    Dialog::UnsignedIntQuery(title, _description)
+{}
+
+CommandLineDialog::UnsignedIntCommandLineQuery::~UnsignedIntCommandLineQuery() {}
+
+bool CommandLineDialog::UnsignedIntCommandLineQuery::handle() {
+  if (CommandLineParser::getInstance().vm.count(getTitle())) {
+    tmp = CommandLineParser::getInstance().vm[getTitle()].as<unsigned int>();
+    return true;
+  } else {
+    DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing integer for " << getTitle() << "." << endl);
+    return false;
+  }
+}
+
Index: src/UIElements/CommandLineUI/Query/UnsignedIntsCommandLineQuery.cpp
===================================================================
--- src/UIElements/CommandLineUI/Query/UnsignedIntsCommandLineQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/CommandLineUI/Query/UnsignedIntsCommandLineQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,42 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * UnsignedIntsCommandLineQuery.cpp
+ *
+ *  Created on: Oct 25, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "CommandLineUI/Query/CommandLineQuery.hpp"
+#include "CommandLineUI/CommandLineParser.hpp"
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+
+CommandLineDialog::UnsignedIntsCommandLineQuery::UnsignedIntsCommandLineQuery(string title, string _description) :
+    Dialog::UnsignedIntsQuery(title, _description)
+{}
+
+CommandLineDialog::UnsignedIntsCommandLineQuery::~UnsignedIntsCommandLineQuery() {}
+
+bool CommandLineDialog::UnsignedIntsCommandLineQuery::handle() {
+  if (CommandLineParser::getInstance().vm.count(getTitle())) {
+    tmp = CommandLineParser::getInstance().vm[getTitle()].as< std::vector<unsigned int> >();
+    return true;
+  } else {
+    DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing integers for " << getTitle() << "." << endl);
+    return false;
+  }
+}
+
Index: src/UIElements/CommandLineUI/TypeEnumContainer.cpp
===================================================================
--- src/UIElements/CommandLineUI/TypeEnumContainer.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/CommandLineUI/TypeEnumContainer.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -34,5 +34,5 @@
 #include "LinearAlgebra/BoxVector.hpp"
 #include "LinearAlgebra/Vector.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "molecule.hpp"
 #include "RandomNumbers/RandomNumberDistribution_Parameters.hpp"
@@ -52,4 +52,6 @@
   TypeEnumMap[&typeid(int)] = IntegerType;
   TypeEnumMap[&typeid(std::vector<int>)] = ListOfIntegersType;
+  TypeEnumMap[&typeid(unsigned int)] = UnsignedIntegerType;
+  TypeEnumMap[&typeid(std::vector<unsigned int>)] = ListOfUnsignedIntegersType;
   TypeEnumMap[&typeid(double)] = DoubleType;
   TypeEnumMap[&typeid(std::vector<double>)] = ListOfDoublesType;
Index: src/UIElements/CommandLineUI/TypeEnumContainer.hpp
===================================================================
--- src/UIElements/CommandLineUI/TypeEnumContainer.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/CommandLineUI/TypeEnumContainer.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -33,4 +33,6 @@
         IntegerType,
         ListOfIntegersType,
+        UnsignedIntegerType,
+        ListOfUnsignedIntegersType,
         DoubleType,
         ListOfDoublesType,
Index: src/UIElements/CommandLineUI/unittests/CommandLineParser_ActionRegistry_ConsistencyUnitTest.cpp
===================================================================
--- src/UIElements/CommandLineUI/unittests/CommandLineParser_ActionRegistry_ConsistencyUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/CommandLineUI/unittests/CommandLineParser_ActionRegistry_ConsistencyUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,4 +30,6 @@
 
 #include "CommandLineParser_ActionRegistry_ConsistencyUnitTest.hpp"
+
+using namespace MoleCuilder;
 
 #ifdef HAVE_TESTRUNNER
Index: src/UIElements/CommandLineUI/unittests/CommandLineParser_ActionRegistry_ConsistencyUnitTest.hpp
===================================================================
--- src/UIElements/CommandLineUI/unittests/CommandLineParser_ActionRegistry_ConsistencyUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/CommandLineUI/unittests/CommandLineParser_ActionRegistry_ConsistencyUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -17,7 +17,9 @@
 #include <cppunit/extensions/HelperMacros.h>
 
+class CommandLineParser;
 
-class ActionRegistry;
-class CommandLineParser;
+namespace MoleCuilder {
+  class ActionRegistry;
+}
 
 /********************************************** Test classes **************************************/
@@ -35,5 +37,5 @@
 
 private:
-      ActionRegistry *AR;
+      MoleCuilder::ActionRegistry *AR;
       CommandLineParser *CLP;
 };
Index: src/UIElements/Dialog.cpp
===================================================================
--- src/UIElements/Dialog.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Dialog.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -106,4 +106,14 @@
 }
 
+template <> void Dialog::query<unsigned int>(const char *token, std::string description)
+{
+  queryUnsignedInt(token, description);
+}
+
+template <> void Dialog::query< std::vector<unsigned int> >(const char *token, std::string description)
+{
+  queryUnsignedInts(token, description);
+}
+
 template <> void Dialog::query<double>(const char *token, std::string description)
 {
Index: src/UIElements/Dialog.hpp
===================================================================
--- src/UIElements/Dialog.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Dialog.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -138,4 +138,5 @@
  *   -# add CommandLineDialog::query...(), TextDialog::query...(), and QtDialog::query...(),
  *      i.e. for each of the three interface
+ *   -# add empty definition DummyDialog::query...() to the stub for Action unittests in DummUI.hpp.
  *   -# add Dialog::...Query class with tmp value of desired type
  *   -# add CommandLineDialog::...Query, TextDialog::...Query, QtDialog::...Query
@@ -160,4 +161,6 @@
   virtual void queryInt(const char *, std::string = "")=0;
   virtual void queryInts(const char *, std::string = "")=0;
+  virtual void queryUnsignedInt(const char *, std::string = "")=0;
+  virtual void queryUnsignedInts(const char *, std::string = "")=0;
   virtual void queryDouble(const char*, std::string = "")=0;
   virtual void queryDoubles(const char*, std::string = "")=0;
@@ -276,4 +279,25 @@
   };
 
+  class UnsignedIntQuery : public Query {
+  public:
+    UnsignedIntQuery(std::string title, std::string _description = "");
+    virtual ~UnsignedIntQuery();
+    virtual bool handle()=0;
+    virtual void setResult();
+  protected:
+    unsigned int tmp;
+  };
+
+  class UnsignedIntsQuery : public Query {
+  public:
+    UnsignedIntsQuery(std::string title, std::string _description = "");
+    virtual ~UnsignedIntsQuery();
+    virtual bool handle()=0;
+    virtual void setResult();
+  protected:
+    unsigned int temp;
+    std::vector<unsigned int> tmp;
+  };
+
   class DoubleQuery : public Query {
   public:
Index: src/UIElements/Makefile.am
===================================================================
--- src/UIElements/Makefile.am	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,4 +18,6 @@
   UIElements/CommandLineUI/Query/StringCommandLineQuery.cpp \
   UIElements/CommandLineUI/Query/StringsCommandLineQuery.cpp \
+  UIElements/CommandLineUI/Query/UnsignedIntCommandLineQuery.cpp \
+  UIElements/CommandLineUI/Query/UnsignedIntsCommandLineQuery.cpp \
   UIElements/CommandLineUI/Query/VectorCommandLineQuery.cpp \
   UIElements/CommandLineUI/Query/VectorsCommandLineQuery.cpp \
@@ -85,4 +87,6 @@
   UIElements/TextUI/Query/StringTextQuery.cpp \
   UIElements/TextUI/Query/StringsTextQuery.cpp \
+  UIElements/TextUI/Query/UnsignedIntTextQuery.cpp \
+  UIElements/TextUI/Query/UnsignedIntsTextQuery.cpp \
   UIElements/TextUI/Query/VectorTextQuery.cpp \
   UIElements/TextUI/Query/VectorsTextQuery.cpp \
@@ -134,4 +138,6 @@
   UIElements/Query/StringQuery.cpp \
   UIElements/Query/StringsQuery.cpp \
+  UIElements/Query/UnsignedIntQuery.cpp \
+  UIElements/Query/UnsignedIntsQuery.cpp \
   UIElements/Query/VectorQuery.cpp \
   UIElements/Query/VectorsQuery.cpp \
@@ -162,4 +168,5 @@
   UIElements/Qt4/Pipe/MoleculesQtQueryPipe.cpp \
   UIElements/Qt4/Pipe/StringQtQueryPipe.cpp \
+  UIElements/Qt4/Pipe/UnsignedIntQtQueryPipe.cpp \
   UIElements/Qt4/Pipe/VectorQtQueryPipe.cpp \
   UIElements/Qt4/Pipe/VectorsQtQueryPipe.cpp \
@@ -181,4 +188,6 @@
   UIElements/Qt4/Query/StringQtQuery.cpp \
   UIElements/Qt4/Query/StringsQtQuery.cpp \
+  UIElements/Qt4/Query/UnsignedIntQtQuery.cpp \
+  UIElements/Qt4/Query/UnsignedIntsQtQuery.cpp \
   UIElements/Qt4/Query/VectorQtQuery.cpp \
   UIElements/Qt4/Query/VectorsQtQuery.cpp \
@@ -189,7 +198,12 @@
   UIElements/Menu/Qt4/QtMenuPipe.cpp \
   UIElements/Views/Qt4/QtWorldView.cpp \
-  UIElements/Views/Qt4/GLMoleculeView.cpp \
   UIElements/Views/Qt4/QtMoleculeView.cpp \
-  UIElements/Views/Qt4/QtStatusBar.cpp
+  UIElements/Views/Qt4/QtStatusBar.cpp \
+  UIElements/Views/Qt4/Qt3D/GLWorldView.cpp \
+  UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp \
+ 	UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp \
+ 	UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp \
+ 	UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp
+#  UIElements/Views/Qt4/dialoglight.cpp
              
 QTUIMOC_HEADER = \
@@ -210,12 +224,22 @@
   UIElements/Qt4/Pipe/RandomNumberDistribution_ParametersQtQueryPipe.hpp \
   UIElements/Qt4/Pipe/StringQtQueryPipe.hpp \
+  UIElements/Qt4/Pipe/UnsignedIntQtQueryPipe.hpp \
   UIElements/Qt4/Pipe/VectorQtQueryPipe.hpp \
   UIElements/Qt4/Pipe/VectorsQtQueryPipe.hpp \
   UIElements/Menu/Qt4/QtMenuPipe.hpp \
   UIElements/Views/Qt4/QtWorldView.hpp \
-  UIElements/Views/Qt4/GLMoleculeView.hpp \
   UIElements/Views/Qt4/QtMoleculeView.hpp \
-  UIElements/Views/Qt4/QtStatusBar.hpp
-				  
+  UIElements/Views/Qt4/QtStatusBar.hpp \
+  UIElements/Views/Qt4/Qt3D/GLWorldView.hpp \
+ 	UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp \
+	UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp \
+ 	UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.hpp \
+ 	UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp
+
+QTUIUI_UIFILES = \
+  UIElements/Views/Qt4/changeposition.ui \
+  UIElements/Views/Qt4/dialoglight.ui \
+  UIElements/Views/Qt4/dialoglight.ui.h
+
 QTUIHEADER = \
   ${QTUIMOC_HEADER} \
@@ -230,6 +254,6 @@
 libMolecuilderUI_la_includedir = $(includedir)/MoleCuilder/UIElements/
 libMolecuilderQtUI_la_includedir = $(includedir)/MoleCuilder/UIElements/
-libMolecuilderUI_la_CPPFLAGS = ${BOOST_CPPFLAGS} ${CodePatterns_CFLAGS} ${QT_CXXFLAGS}
-libMolecuilderQtUI_la_CPPFLAGS = ${BOOST_CPPFLAGS} ${CodePatterns_CFLAGS} ${QT_CXXFLAGS}
+libMolecuilderUI_la_CPPFLAGS = ${BOOST_CPPFLAGS} ${CodePatterns_CFLAGS}
+libMolecuilderQtUI_la_CPPFLAGS = ${QT_CXXFLAGS} ${GLU_CXXFLAGS} ${BOOST_CPPFLAGS} ${CodePatterns_CFLAGS}
 libMolecuilderUI_la_LDFLAGS = $(AM_LDFLAGS) $(BOOST_FILESYSTEM_LDFLAGS) $(BOOST_PROGRAM_OPTIONS_LDFLAGS) $(BOOST_RANDOM_LDFLAGS) $(BOOST_SYSTEM_LDFLAGS) $(BOOST_THREAD_LDFLAGS)
 libMolecuilderQtUI_la_LDFLAGS = $(AM_LDFLAGS) $(BOOST_FILESYSTEM_LDFLAGS) $(BOOST_PROGRAM_OPTIONS_LDFLAGS) $(BOOST_RANDOM_LDFLAGS) $(BOOST_SYSTEM_LDFLAGS) $(BOOST_THREAD_LDFLAGS)
@@ -240,24 +264,28 @@
 	libMolecuilderActionPrototypes.la \
 	libMolecuilderActions.la \
+	libMolecuilderAnalysis.la \
 	libMolecuilderGraph.la \
 	libMolecuilder.la \
+	libMolecuilderFragmentation.la \
 	libMolecuilderParser.la \
 	libMolecuilderShapes.la \
+	libMolecuilderHelpers.la \
+	libMolecuilderElement.la \
 	$(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la \
 	libMolecuilderRandomNumbers.la \
-	$(CodePatterns_LIBS) \
-	$(BOOST_FILESYSTEM_LIBS) \
-	$(BOOST_PROGRAM_OPTIONS_LIBS) \
-	$(BOOST_SYSTEM_LIBS)
+	${CodePatterns_LIBS} \
+	$(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS) \
+	$(BOOST_PROGRAM_OPTIONS_LDFLAGS) $(BOOST_PROGRAM_OPTIONS_LIBS) \
+	$(BOOST_FILESYSTEM_LDFLAGS) $(BOOST_FILESYSTEM_LIBS) \
+	$(BOOST_SYSTEM_LDFLAGS) $(BOOST_SYSTEM_LIBS)
 
 libMolecuilderQtUI_la_LIBADD = \
-       ${QT_LIB_GUI} \
-       -lQtOpenGL \
-       ${GLU_LIBS} \
-       ${QT_LDADD}
+	${QT_LIBS} \
+	-lQtOpenGL \
+	${GLU_LIBS}
 
 
 nobase_libMolecuilderUI_la_include_HEADERS = ${UIHEADER}
-nobase_libMolecuilderQtUI_la_include_HEADERS = ${QTUIHEADER}
+nobase_libMolecuilderQtUI_la_include_HEADERS = ${QTUIHEADER} $(QTUIUI_UIFILES)
 
 ## Define the source file list for the "libexample-@MOLECUILDER_API_VERSION@.la"
@@ -271,5 +299,5 @@
 libMolecuilderUI_la_SOURCES = ${UISOURCE}
 libMolecuilderQtUI_la_SOURCES = ${QTUISOURCE}
-nodist_libMolecuilderQtUI_la_SOURCES = allmocs.moc.cpp
+nodist_libMolecuilderQtUI_la_SOURCES =
 
 ## Instruct libtool to include ABI version information in the generated shared
@@ -302,4 +330,33 @@
 #pkgconfig_DATA = $(top_builddir)/MoleCuilder.pc
 
+# This is the old stuff from branch molecuilderGUI which does not work
+#%.h: %.ui
+#	$(UIC) -o $@ $<
+#	
+#%.cpp: %.ui
+#	$(UIC) -o $@ -impl $*.h $<
+
+BUILT_SOURCES = ui_dialoglight.h ui_changeposition.h
+
+#noinst_HEADERS = dialoglight.h changeposition.h
+
+nodist_libMolecuilderQtUI_la_SOURCES += moc_dialoglight.cpp moc_changeposition.cpp
+
+#libMolecuilderQtUI_la_SOURCES += dialoglight.cpp changeposition.cpp
+
+ui_dialoglight.h: UIElements/Views/Qt4/dialoglight.ui
+	$(QT_UIC) -o $@ $<
+
+ui_changeposition.h: UIElements/Views/Qt4/changeposition.ui
+	$(QT_UIC) -o $@ $<
+
+moc_dialoglight.cpp: ui_dialoglight.h
+	$(QT_MOC) -o $@ $<
+
+moc_changeposition.cpp: ui_changeposition.h
+	$(QT_MOC) -o $@ $<
+
+nodist_libMolecuilderQtUI_la_SOURCES += allmocs.moc.cpp
+
 #Rules needed for Qt4
 # UI-Files are scattered throughout several subdirectories
@@ -311,9 +368,12 @@
 	echo "Making mocfile for $$header"; \
 	target=`basename $$header | sed "s/\(.*\)\..*/\1.moc.cpp/"`;\
-	$(MOC) $(srcdir)/$$header -o $$target \
+	$(QT_MOC) $(srcdir)/$$header -o $$target \
 	|| eval $$failcom; \
 	echo "#include \"$$target\"" >> allmocs.moc.cpp; \
 	done;
 
-	
-MOSTLYCLEANFILES += allmocs.moc.cpp
+MOSTLYCLEANFILES += \
+	*.moc.cpp \
+	moc_*.cpp \
+	ui_*.h
+
Index: src/UIElements/Menu/Menu.cpp
===================================================================
--- src/UIElements/Menu/Menu.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Menu/Menu.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,4 +26,6 @@
 #include "Actions/ActionTraits.hpp"
 #include "Menu/Menu.hpp"
+
+using namespace MoleCuilder;
 
 /** Constructor of class Menu.
Index: src/UIElements/Menu/Qt4/QtMenuPipe.cpp
===================================================================
--- src/UIElements/Menu/Qt4/QtMenuPipe.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Menu/Qt4/QtMenuPipe.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,4 +27,6 @@
 #include "Actions/Action.hpp"
 
+using namespace MoleCuilder;
+
 QtMenuPipe::QtMenuPipe(const std::string &_ActionName, QAction *_action) :
     ActionName(_ActionName), theAction(_action)
Index: src/UIElements/Menu/TextMenu/ActionMenuItem.cpp
===================================================================
--- src/UIElements/Menu/TextMenu/ActionMenuItem.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Menu/TextMenu/ActionMenuItem.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,5 +26,5 @@
 #include "Actions/ActionRegistry.hpp"
 
-using namespace std;
+using namespace MoleCuilder;
 
 ActionMenuItem::ActionMenuItem(char _trigger, const std::string &_description,TxMenu* const _menu,const std::string &_ActionName)
Index: src/UIElements/Menu/TextMenu/ActionMenuItem.hpp
===================================================================
--- src/UIElements/Menu/TextMenu/ActionMenuItem.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Menu/TextMenu/ActionMenuItem.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,5 +18,7 @@
 #include "Menu/TextMenu/MenuItem.hpp"
 
-class Action;
+namespace MoleCuilder {
+  class Action;
+}
 class TxMenu;
 
Index: src/UIElements/Menu/TextMenu/TxMenuLeaveAction.cpp
===================================================================
--- src/UIElements/Menu/TextMenu/TxMenuLeaveAction.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Menu/TextMenu/TxMenuLeaveAction.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -24,4 +24,6 @@
 #include "Menu/TextMenu/TxMenuLeaveAction.hpp"
 #include "CodePatterns/Assert.hpp"
+
+using namespace MoleCuilder;
 
 /** Constructor for class TxMenu::LeaveAction.
Index: src/UIElements/Menu/TextMenu/TxMenuLeaveAction.hpp
===================================================================
--- src/UIElements/Menu/TextMenu/TxMenuLeaveAction.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Menu/TextMenu/TxMenuLeaveAction.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,4 +18,6 @@
 #include "Actions/Action.hpp"
 #include "Actions/ActionTraits.hpp"
+
+using namespace MoleCuilder;
 
 /** This specific action is used to leave a submenu and return to an upper one.
Index: src/UIElements/Menu/unittests/MenuDescription_ActionRegistry_ConsistencyUnitTest.cpp
===================================================================
--- src/UIElements/Menu/unittests/MenuDescription_ActionRegistry_ConsistencyUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Menu/unittests/MenuDescription_ActionRegistry_ConsistencyUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,5 +18,4 @@
 #endif
 
-using namespace std;
 
 #include <cppunit/CompilerOutputter.h>
@@ -29,4 +28,6 @@
 
 #include "MenuDescription_ActionRegistry_ConsistencyUnitTest.hpp"
+
+using namespace MoleCuilder;
 
 #ifdef HAVE_TESTRUNNER
Index: src/UIElements/Menu/unittests/MenuDescription_ActionRegistry_ConsistencyUnitTest.hpp
===================================================================
--- src/UIElements/Menu/unittests/MenuDescription_ActionRegistry_ConsistencyUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Menu/unittests/MenuDescription_ActionRegistry_ConsistencyUnitTest.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -19,5 +19,7 @@
 #include "UIElements/Menu/MenuDescription.hpp"
 
-class ActionRegistry;
+namespace MoleCuilder {
+  class ActionRegistry;
+}
 
 /********************************************** Test classes **************************************/
@@ -36,5 +38,5 @@
 private:
       MenuDescription md;
-      ActionRegistry *AR;
+      MoleCuilder::ActionRegistry *AR;
 };
 
Index: src/UIElements/Qt4/Pipe/ElementQtQueryPipe.cpp
===================================================================
--- src/UIElements/Qt4/Pipe/ElementQtQueryPipe.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Qt4/Pipe/ElementQtQueryPipe.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -24,6 +24,6 @@
 
 #include "CodePatterns/MemDebug.hpp"
-#include "element.hpp"
-#include "periodentafel.hpp"
+#include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
 #include "World.hpp"
 
Index: src/UIElements/Qt4/Pipe/ElementsQtQueryPipe.cpp
===================================================================
--- src/UIElements/Qt4/Pipe/ElementsQtQueryPipe.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Qt4/Pipe/ElementsQtQueryPipe.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,6 +26,6 @@
 
 #include "CodePatterns/MemDebug.hpp"
-#include "element.hpp"
-#include "periodentafel.hpp"
+#include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
 #include "World.hpp"
 
Index: src/UIElements/Qt4/Pipe/UnsignedIntQtQueryPipe.cpp
===================================================================
--- src/UIElements/Qt4/Pipe/UnsignedIntQtQueryPipe.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Qt4/Pipe/UnsignedIntQtQueryPipe.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,38 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * UnsignedIntQtQueryPipe.cpp
+ *
+ *  Created on: Oct 25, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "UIElements/Qt4/Pipe/UnsignedIntQtQueryPipe.hpp"
+#include "UIElements/Qt4/QtDialog.hpp"
+
+#include "CodePatterns/MemDebug.hpp"
+
+
+UnsignedIntQtQueryPipe::UnsignedIntQtQueryPipe(unsigned int *_content, QtDialog *_dialog) :
+  content(_content),
+  dialog(_dialog)
+{}
+
+UnsignedIntQtQueryPipe::~UnsignedIntQtQueryPipe()
+{}
+
+void UnsignedIntQtQueryPipe::update(unsigned int newUnsignedInt) {
+  (*content) = newUnsignedInt;
+  dialog->update();
+}
+
Index: src/UIElements/Qt4/Pipe/UnsignedIntQtQueryPipe.hpp
===================================================================
--- src/UIElements/Qt4/Pipe/UnsignedIntQtQueryPipe.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Qt4/Pipe/UnsignedIntQtQueryPipe.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,37 @@
+/*
+ * UnsignedIntQtQueryPipe.hpp
+ *
+ *  Created on: Nov 8, 2010
+ *      Author: heber
+ */
+
+#ifndef UNSIGNEDINTQTQUERYPIPE_HPP_
+#define UNSIGNEDINTQTQUERYPIPE_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <Qt/qwidget.h>
+
+class QtDialog;
+
+class UnsignedIntQtQueryPipe : public QWidget {
+  Q_OBJECT
+public:
+  UnsignedIntQtQueryPipe(unsigned int *_content, QtDialog *_dialog);
+  virtual ~UnsignedIntQtQueryPipe();
+
+public slots:
+  void update(unsigned int);
+
+private:
+  unsigned int *content;
+  QtDialog *dialog;
+
+};
+
+
+#endif /* UNSIGNEDINTQTQUERYPIPE_HPP_ */
Index: src/UIElements/Qt4/QtDialog.cpp
===================================================================
--- src/UIElements/Qt4/QtDialog.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Qt4/QtDialog.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -110,4 +110,14 @@
 }
 
+void QtDialog::queryUnsignedInt(const char *title,string)
+{
+  registerQuery(new UnsignedIntQtQuery(title,inputLayout,this));
+}
+
+void QtDialog::queryUnsignedInts(const char *title,string)
+{
+  registerQuery(new UnsignedIntsQtQuery(title,inputLayout,this));
+}
+
 void QtDialog::queryDouble(const char* title,string)
 {
Index: src/UIElements/Qt4/QtDialog.hpp
===================================================================
--- src/UIElements/Qt4/QtDialog.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Qt4/QtDialog.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -36,4 +36,6 @@
   virtual void queryInt(const char *,std::string = "");
   virtual void queryInts(const char *,std::string = "");
+  virtual void queryUnsignedInt(const char *,std::string = "");
+  virtual void queryUnsignedInts(const char *,std::string = "");
   virtual void queryDouble(const char*,std::string = "");
   virtual void queryDoubles(const char*,std::string = "");
@@ -73,4 +75,6 @@
   class StringQtQuery;
   class StringsQtQuery;
+  class UnsignedIntQtQuery;
+  class UnsignedIntsQtQuery;
   class VectorQtQuery;
   class VectorsQtQuery;
Index: src/UIElements/Qt4/QtMainWindow.cpp
===================================================================
--- src/UIElements/Qt4/QtMainWindow.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Qt4/QtMainWindow.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -31,4 +31,10 @@
 #include<boost/bind.hpp>
 
+#include "Menu/Qt4/QtMenu.hpp"
+#include "Views/Qt4/QtWorldView.hpp"
+#include "Views/Qt4/QtMoleculeView.hpp"
+#include "Views/Qt4/QtStatusBar.hpp"
+#include "Views/Qt4/Qt3D/GLWorldView.hpp"
+
 #include "CodePatterns/MemDebug.hpp"
 
@@ -39,9 +45,4 @@
 #include "Actions/ActionRegistry.hpp"
 #include "Actions/ValueStorage.hpp"
-#include "Menu/Qt4/QtMenu.hpp"
-#include "Views/Qt4/QtWorldView.hpp"
-#include "Views/Qt4/GLMoleculeView.hpp"
-#include "Views/Qt4/QtMoleculeView.hpp"
-#include "Views/Qt4/QtStatusBar.hpp"
 
 QtMainWindow::QtMainWindow(QApplication *_theApp) :
@@ -54,5 +55,9 @@
 
   moleculeDisplay = new QtMoleculeView();
-  molecule3dDisplay = new GLMoleculeView();
+  molecule3dDisplay = new GLWorldView(this);
+//  molecule3dDisplay->setSizePolicy( QSizePolicy::Minimum,QSizePolicy::Minimum);
+  molecule3dDisplay->setMinimumSize( QSize(640,480) );
+//  molecule3dDisplay->setFocus();
+  molecule3dDisplay->camera()->setEye( QVector3D(0,3,10));
 
   MainMenu = new QtMenu<QMenuBar>(menuBar(), "");
@@ -75,4 +80,5 @@
 {
   menuBar()->clear();
+  delete MainMenu;
 }
 
Index: src/UIElements/Qt4/QtMainWindow.hpp
===================================================================
--- src/UIElements/Qt4/QtMainWindow.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Qt4/QtMainWindow.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -25,5 +25,5 @@
 class QtWorldView;
 class StringView;
-class GLMoleculeView;
+class GLWorldView;
 class QtMoleculeView;
 class QtStatusBar;
@@ -44,5 +44,5 @@
   QApplication *theApp;
   QtWorldView *worldDisplay;
-  GLMoleculeView *molecule3dDisplay;
+  GLWorldView *molecule3dDisplay;
   QtMoleculeView *moleculeDisplay;
   QtStatusBar *statusBar;
Index: src/UIElements/Qt4/QtUIFactory.cpp
===================================================================
--- src/UIElements/Qt4/QtUIFactory.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Qt4/QtUIFactory.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -47,5 +47,5 @@
 QtUIFactory::~QtUIFactory()
 {
-  delete app;
+  //delete app;
   delete [] argv[0];
   delete [] argv;
Index: src/UIElements/Qt4/Query/ElementQtQuery.cpp
===================================================================
--- src/UIElements/Qt4/Query/ElementQtQuery.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Qt4/Query/ElementQtQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,6 +27,6 @@
 #include "UIElements/Qt4/Pipe/ElementQtQueryPipe.hpp"
 
-#include "element.hpp"
-#include "periodentafel.hpp"
+#include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
 #include "World.hpp"
 
Index: src/UIElements/Qt4/Query/ElementsQtQuery.cpp
===================================================================
--- src/UIElements/Qt4/Query/ElementsQtQuery.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Qt4/Query/ElementsQtQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,6 +27,6 @@
 #include "UIElements/Qt4/Pipe/ElementsQtQueryPipe.hpp"
 
-#include "element.hpp"
-#include "periodentafel.hpp"
+#include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
 #include "World.hpp"
 
Index: src/UIElements/Qt4/Query/QtQuery.hpp
===================================================================
--- src/UIElements/Qt4/Query/QtQuery.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Qt4/Query/QtQuery.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -47,4 +47,6 @@
 class StringQtQueryPipe;
 class StringsQtQueryPipe;
+class UnsignedIntQtQueryPipe;
+class UnsignedIntsQtQueryPipe;
 class VectorQtQueryPipe;
 class VectorsQtQueryPipe;
@@ -279,4 +281,36 @@
 };
 
+class QtDialog::UnsignedIntQtQuery : public Dialog::UnsignedIntQuery {
+public:
+  UnsignedIntQtQuery(std::string _title,QBoxLayout *_parent,QtDialog *_dialog);
+  virtual ~UnsignedIntQtQuery();
+  virtual bool handle();
+private:
+  QBoxLayout *parent;
+  QBoxLayout *thisLayout;
+  QLabel *titleLabel;
+  QSpinBox *inputBox;
+
+  UnsignedIntQtQueryPipe *pipe;
+};
+
+class QtDialog::UnsignedIntsQtQuery : public Dialog::UnsignedIntsQuery {
+public:
+  UnsignedIntsQtQuery(std::string _title,QBoxLayout *_parent,QtDialog *_dialog);
+  virtual ~UnsignedIntsQtQuery();
+  virtual bool handle();
+  void IntegerEntered(const QString&);
+  void IntegerSelected();
+  void AddInteger();
+  void RemoveInteger();
+private:
+  QBoxLayout *parent;
+  QBoxLayout *thisLayout;
+  QLabel *titleLabel;
+
+  QtQueryListPipe<unsigned int> *pipe;
+};
+
+
 class QtDialog::VectorQtQuery : public Dialog::VectorQuery {
 public:
Index: src/UIElements/Qt4/Query/UnsignedIntQtQuery.cpp
===================================================================
--- src/UIElements/Qt4/Query/UnsignedIntQtQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Qt4/Query/UnsignedIntQtQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,55 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * UnsignedIntQtQuery.cpp
+ *
+ *  Created on: Oct 25, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <Qt/qboxlayout.h>
+#include <Qt/qlabel.h>
+#include <Qt/qspinbox.h>
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "UIElements/Qt4/Query/QtQuery.hpp"
+#include "UIElements/Qt4/Pipe/UnsignedIntQtQueryPipe.hpp"
+
+
+QtDialog::UnsignedIntQtQuery::UnsignedIntQtQuery(string _title,QBoxLayout *_parent,QtDialog *_dialog) :
+    Dialog::UnsignedIntQuery(_title),
+    parent(_parent)
+{
+  thisLayout = new QHBoxLayout();
+  titleLabel = new QLabel(QString(getTitle().c_str()));
+  inputBox = new QSpinBox();
+  inputBox->setValue(0);
+  parent->addLayout(thisLayout);
+  thisLayout->addWidget(titleLabel);
+  thisLayout->addWidget(inputBox);
+
+  pipe = new UnsignedIntQtQueryPipe(&tmp,_dialog);
+  pipe->update(inputBox->value());
+  connect(inputBox,SIGNAL(valueChanged(unsigned int)),pipe,SLOT(update(unsigned int)));
+}
+
+QtDialog::UnsignedIntQtQuery::~UnsignedIntQtQuery()
+{
+  delete pipe;
+}
+
+bool QtDialog::UnsignedIntQtQuery::handle() {
+  return true;
+}
+
Index: src/UIElements/Qt4/Query/UnsignedIntsQtQuery.cpp
===================================================================
--- src/UIElements/Qt4/Query/UnsignedIntsQtQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Qt4/Query/UnsignedIntsQtQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,78 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * UnsignedIntsQtQuery.cpp
+ *
+ *  Created on: Oct 25, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <Qt/qboxlayout.h>
+#include <Qt/qlabel.h>
+#include <Qt/qlineedit.h>
+#include <Qt/qlistwidget.h>
+#include <Qt/qpushbutton.h>
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "UIElements/Qt4/Query/QtQuery.hpp"
+#include "UIElements/Qt4/Pipe/QtQueryListPipe.hpp"
+
+
+QtDialog::UnsignedIntsQtQuery::UnsignedIntsQtQuery(string _title,QBoxLayout *_parent,QtDialog *_dialog) :
+    Dialog::UnsignedIntsQuery(_title),
+    parent(_parent)
+{
+  QHBoxLayout * thisHLayout = new QHBoxLayout();
+  QVBoxLayout * thisV1Layout = new QVBoxLayout();
+  QVBoxLayout * thisV2Layout = new QVBoxLayout();
+
+  QLabel *titleLabel = new QLabel(QString(getTitle().c_str()));
+  QLabel *inputLabel = new QLabel("Enter to add");
+  QListWidget* inputList = new QListWidget();
+  inputList->setSelectionMode(QAbstractItemView::ExtendedSelection);
+  QLineEdit* inputBox = new QLineEdit();
+  inputLabel->setBuddy(inputBox);
+  titleLabel->setBuddy(inputList);
+  QPushButton* AddButton = new QPushButton("Add");
+  AddButton->setEnabled(false);
+  QPushButton* RemoveButton = new QPushButton("Remove");
+  RemoveButton->setEnabled(false);
+
+  thisV1Layout->addWidget(titleLabel);
+  thisV1Layout->addWidget(inputList);
+  thisV2Layout->addWidget(inputLabel);
+  thisV2Layout->addWidget(inputBox);
+  thisV2Layout->addWidget(AddButton);
+  thisV2Layout->addWidget(RemoveButton);
+  parent->addLayout(thisHLayout);
+  thisHLayout->addLayout(thisV1Layout);
+  thisHLayout->addLayout(thisV2Layout);
+
+  pipe = new QtQueryListPipe<unsigned int>(&tmp,_dialog,inputBox,inputList,AddButton,RemoveButton);
+  connect(inputBox,SIGNAL(textChanged(const QString&)),pipe,SLOT(IntegerEntered(const QString&)));
+  connect(inputList,SIGNAL(itemSelectionChanged()),pipe,SLOT(IntegerSelected()));
+  connect(AddButton,SIGNAL(Clicked()),pipe,SLOT(AddValue()));
+  connect(RemoveButton,SIGNAL(Clicked()),pipe,SLOT(RemoveRow()));
+}
+
+QtDialog::UnsignedIntsQtQuery::~UnsignedIntsQtQuery()
+{
+  delete pipe;
+}
+
+bool QtDialog::UnsignedIntsQtQuery::handle() {
+  return true;
+}
+
+
Index: src/UIElements/Query/UnsignedIntQuery.cpp
===================================================================
--- src/UIElements/Query/UnsignedIntQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Query/UnsignedIntQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,35 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * UnsignedIntQuery.cpp
+ *
+ *  Created on: Oct 25, 2010
+ *      Author: heber
+ */
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "Dialog.hpp"
+#include "Actions/ValueStorage.hpp"
+
+
+// UnsignedInt Queries
+Dialog::UnsignedIntQuery::UnsignedIntQuery(string title, std::string description) :
+    Query(title, description)
+{}
+
+Dialog::UnsignedIntQuery::~UnsignedIntQuery() {}
+
+void Dialog::UnsignedIntQuery::setResult() {
+  ValueStorage::getInstance().setCurrentValue(title.c_str(), tmp);
+}
+
Index: src/UIElements/Query/UnsignedIntsQuery.cpp
===================================================================
--- src/UIElements/Query/UnsignedIntsQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Query/UnsignedIntsQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,35 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * UnsignedIntsQuery.cpp
+ *
+ *  Created on: Oct 25, 2010
+ *      Author: heber
+ */
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "Dialog.hpp"
+#include "Actions/ValueStorage.hpp"
+
+
+// UnsignedInts Queries
+Dialog::UnsignedIntsQuery::UnsignedIntsQuery(string title, std::string description) :
+    Query(title, description)
+{}
+
+Dialog::UnsignedIntsQuery::~UnsignedIntsQuery() {}
+
+void Dialog::UnsignedIntsQuery::setResult() {
+  ValueStorage::getInstance().setCurrentValue(title.c_str(), tmp);
+}
+
Index: src/UIElements/TextUI/Query/ElementTextQuery.cpp
===================================================================
--- src/UIElements/TextUI/Query/ElementTextQuery.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/TextUI/Query/ElementTextQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,6 +26,6 @@
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"
-#include "element.hpp"
-#include "periodentafel.hpp"
+#include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
 #include "World.hpp"
 
Index: src/UIElements/TextUI/Query/ElementsTextQuery.cpp
===================================================================
--- src/UIElements/TextUI/Query/ElementsTextQuery.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/TextUI/Query/ElementsTextQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,6 +27,6 @@
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"
-#include "element.hpp"
-#include "periodentafel.hpp"
+#include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
 #include "World.hpp"
 
Index: src/UIElements/TextUI/Query/TextQuery.hpp
===================================================================
--- src/UIElements/TextUI/Query/TextQuery.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/TextUI/Query/TextQuery.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -129,4 +129,18 @@
 };
 
+class TextDialog::UnsignedIntTextQuery : public Dialog::UnsignedIntQuery {
+public:
+  UnsignedIntTextQuery(std::string title, std::string _description = NULL);
+  virtual ~UnsignedIntTextQuery();
+  virtual bool handle();
+};
+
+class TextDialog::UnsignedIntsTextQuery : public Dialog::UnsignedIntsQuery {
+public:
+  UnsignedIntsTextQuery(std::string title, std::string _description = NULL);
+  virtual ~UnsignedIntsTextQuery();
+  virtual bool handle();
+};
+
 class TextDialog::VectorTextQuery : public Dialog::VectorQuery {
 public:
Index: src/UIElements/TextUI/Query/UnsignedIntTextQuery.cpp
===================================================================
--- src/UIElements/TextUI/Query/UnsignedIntTextQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/TextUI/Query/UnsignedIntTextQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,53 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * UnsignedIntTextQuery.cpp
+ *
+ *  Created on: Oct 25, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <iostream>
+
+#include "TextUI/Query/TextQuery.hpp"
+
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+
+
+TextDialog::UnsignedIntTextQuery::UnsignedIntTextQuery(string title, std::string _description) :
+    Dialog::UnsignedIntQuery(title,_description)
+{}
+
+TextDialog::UnsignedIntTextQuery::~UnsignedIntTextQuery() {}
+
+bool TextDialog::UnsignedIntTextQuery::handle() {
+  bool badInput = false;
+  do{
+    badInput = false;
+    std::cout << getDescription() << ": ";
+    std::cin >> tmp;
+    if(std::cin.fail()){
+      badInput=true;
+      std::cin.clear();
+      std::cin.ignore(std::numeric_limits<streamsize>::max(),'\n');
+      std::cout << "Input was not a number!" << std::endl;
+    }
+  } while(badInput);
+  // clear the input buffer of anything still in the line
+  std::cin.ignore(std::numeric_limits<streamsize>::max(),'\n');
+  return true;
+}
+
Index: src/UIElements/TextUI/Query/UnsignedIntsTextQuery.cpp
===================================================================
--- src/UIElements/TextUI/Query/UnsignedIntsTextQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/TextUI/Query/UnsignedIntsTextQuery.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,58 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * UnsignedIntsTextQuery.cpp
+ *
+ *  Created on: Oct 25, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <iostream>
+
+#include "TextUI/Query/TextQuery.hpp"
+
+#include "CodePatterns/Log.hpp"
+#include "CodePatterns/Verbose.hpp"
+
+
+TextDialog::UnsignedIntsTextQuery::UnsignedIntsTextQuery(string title, std::string _description) :
+    Dialog::UnsignedIntsQuery(title,_description)
+{}
+
+TextDialog::UnsignedIntsTextQuery::~UnsignedIntsTextQuery() {}
+
+bool TextDialog::UnsignedIntsTextQuery::handle() {
+  std::cout << getDescription() << ": ";
+  std::string line;
+  getline(std::cin,line);
+  // dissect by " "
+  std::string::iterator olditer = line.begin();
+  for(string::iterator iter = line.begin(); iter != line.end(); ++iter) {
+    if (*iter == ' ') {
+      std::istringstream stream(string(iter, olditer));
+      stream >> temp;
+      tmp.push_back(temp);
+      olditer = iter;
+    }
+  }
+  if (olditer != line.begin()) { // insert last part also
+    std::istringstream stream(string(olditer, line.end()));
+    stream >> temp;
+    tmp.push_back(temp);
+  }
+
+  return true;
+}
+
Index: src/UIElements/TextUI/TextDialog.cpp
===================================================================
--- src/UIElements/TextUI/TextDialog.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/TextUI/TextDialog.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -48,4 +48,12 @@
 void TextDialog::queryInts(const char* title, std::string description){
   registerQuery(new IntsTextQuery(title,description));
+}
+
+void TextDialog::queryUnsignedInt(const char* title, std::string description){
+  registerQuery(new UnsignedIntTextQuery(title,description));
+}
+
+void TextDialog::queryUnsignedInts(const char* title, std::string description){
+  registerQuery(new UnsignedIntsTextQuery(title,description));
 }
 
Index: src/UIElements/TextUI/TextDialog.hpp
===================================================================
--- src/UIElements/TextUI/TextDialog.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/TextUI/TextDialog.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -34,4 +34,6 @@
   virtual void queryInt(const char *, std::string = "");
   virtual void queryInts(const char *, std::string = "");
+  virtual void queryUnsignedInt(const char *, std::string = "");
+  virtual void queryUnsignedInts(const char *, std::string = "");
   virtual void queryString(const char*, std::string = "");
   virtual void queryStrings(const char*, std::string = "");
@@ -70,4 +72,6 @@
   class StringTextQuery;
   class StringsTextQuery;
+  class UnsignedIntTextQuery;
+  class UnsignedIntsTextQuery;
   class VectorTextQuery;
   class VectorsTextQuery;
Index: src/UIElements/TextUI/TextStatusIndicator.cpp
===================================================================
--- src/UIElements/TextUI/TextStatusIndicator.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/TextUI/TextStatusIndicator.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,5 +26,5 @@
 #include "Actions/Process.hpp"
 
-using namespace std;
+using namespace MoleCuilder;
 
 TextStatusIndicator::TextStatusIndicator() :
@@ -46,7 +46,7 @@
     if(proc->getMaxSteps()>0){
       if(!proc->doesStop()){
-        cout << "Busy (" << proc->getName() << ") ";
+        std::cout << "Busy (" << proc->getName() << ") ";
         // we can show a percentage done
-        cout << (int)proc->getDoneRatio() << "% done" << endl;
+        std::cout << (int)proc->getDoneRatio() << "% done" << std::endl;
       }
     }
@@ -54,11 +54,11 @@
       // we only show some kind of busy animation
       if(proc->doesStart()){
-        cout << "Busy (" << proc->getName() << ")";
+        std::cout << "Busy (" << proc->getName() << ")";
       }
       if(!proc->doesStop()){
-        cout << ".";
+        std::cout << ".";
       }
       else {
-        cout << endl;
+        std::cout << std::endl;
       }
     }
Index: src/UIElements/TextUI/TextWindow.cpp
===================================================================
--- src/UIElements/TextUI/TextWindow.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/TextUI/TextWindow.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -45,5 +45,5 @@
 // all needed due to config::SaveAll()
 #include "config.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 
 // config::SaveAll() and enumerate()
Index: src/UIElements/TextUI/TextWindow.hpp
===================================================================
--- src/UIElements/TextUI/TextWindow.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/TextUI/TextWindow.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -22,5 +22,7 @@
 #include "Menu/TextMenu/TextMenu.hpp"
 
-class Action;
+namespace MoleCuilder {
+  class Action;
+}
 class StringView;
 class TextStatusIndicator;
Index: c/UIElements/Views/Qt4/GLMoleculeView.cpp
===================================================================
--- src/UIElements/Views/Qt4/GLMoleculeView.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,29 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * GLMoleculeView.cpp
- *
- *  Created on: Jan 26, 2010
- *      Author: crueger
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "GLMoleculeView.hpp"
-
-#include "CodePatterns/MemDebug.hpp"
-
-GLMoleculeView::GLMoleculeView(QWidget *parent) :
-  QGLWidget(parent)
-{}
-
-GLMoleculeView::~GLMoleculeView()
-{}
Index: c/UIElements/Views/Qt4/GLMoleculeView.hpp
===================================================================
--- src/UIElements/Views/Qt4/GLMoleculeView.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,27 +1,0 @@
-/*
- * GLMoleculeView.hpp
- *
- *  Created on: Jan 26, 2010
- *      Author: crueger
- */
-
-#ifndef GLMOLECULEVIEW_HPP_
-#define GLMOLECULEVIEW_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include <QtOpenGL/QGLWidget>
-
-class GLMoleculeView :  public QGLWidget
-{
-  Q_OBJECT
-public:
-  GLMoleculeView(QWidget *parent=0);
-  virtual ~GLMoleculeView();
-};
-
-#endif /* GLMOLECULEVIEW_HPP_ */
Index: src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp
===================================================================
--- src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,206 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * GLMoleculeObject.cpp
+ *
+ *  This is based on the Qt3D example "teaservice", specifically meshobject.cpp.
+ *
+ *  Created on: Aug 17, 2011
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "GLMoleculeObject.hpp"
+
+#include <Qt3D/qglview.h>
+#include <Qt3D/qglscenenode.h>
+#include <Qt3D/qglpainter.h>
+#include <Qt3D/qglmaterial.h>
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "CodePatterns/Assert.hpp"
+#include "CodePatterns/Log.hpp"
+
+#include "Helpers/defs.hpp"
+#include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
+#include "World.hpp"
+
+GLMoleculeObject::ElementMaterialMap GLMoleculeObject::ElementNoMaterialMap;
+
+
+#include "CodePatterns/MemDebug.hpp"
+
+
+GLMoleculeObject::GLMoleculeObject(QGLSceneNode *GLMoleculeObject, QObject *parent)
+   : QObject(parent)
+{
+   m_mesh = 0;
+   m_GLMoleculeObject = GLMoleculeObject;
+   m_scale = 1.0f;
+   m_rotationAngle = 0.0f;
+   m_effect = 0;
+   m_objectId = -1;
+   m_hovering = false;
+   m_material = 0;
+   m_hoverMaterial = 0;
+}
+
+GLMoleculeObject::GLMoleculeObject(QGLAbstractScene *scene, QObject *parent)
+   : QObject(parent)
+{
+   scene->setParent(this);
+   m_mesh = 0;
+   m_GLMoleculeObject = scene->mainNode();
+   m_scale = 1.0f;
+   m_rotationAngle = 0.0f;
+   m_effect = 0;
+   m_objectId = -1;
+   m_hovering = false;
+   m_material = 0;
+   m_hoverMaterial = 0;
+}
+
+GLMoleculeObject::~GLMoleculeObject()
+{
+   delete m_mesh;
+}
+
+void GLMoleculeObject::initialize(QGLView *view, QGLPainter *painter)
+{
+   Q_UNUSED(painter);
+   if (m_objectId != -1)
+       view->registerObject(m_objectId, this);
+}
+
+void GLMoleculeObject::draw(QGLPainter *painter)
+{
+   // Position the model at its designated position, scale, and orientation.
+   painter->modelViewMatrix().push();
+   painter->modelViewMatrix().translate(m_position);
+   if (m_scale != 1.0f)
+       painter->modelViewMatrix().scale(m_scale);
+   if (m_rotationAngle != 0.0f)
+       painter->modelViewMatrix().rotate(m_rotationAngle, m_rotationVector);
+
+   // Apply the material and effect to the painter.
+   QGLMaterial *material;
+   if (m_hovering)
+       material = m_hoverMaterial;
+   else
+       material = m_material;
+   painter->setColor(material->diffuseColor());
+   painter->setFaceMaterial(QGL::AllFaces, material);
+   if (m_effect)
+       painter->setUserEffect(m_effect);
+   else
+       painter->setStandardEffect(QGL::LitMaterial);
+
+   // Mark the object for object picking purposes.
+   int prevObjectId = painter->objectPickId();
+   if (m_objectId != -1)
+       painter->setObjectPickId(m_objectId);
+
+   // Draw the geometry mesh.
+   if (m_GLMoleculeObject)
+       m_GLMoleculeObject->draw(painter);
+   else
+       m_mesh->draw(painter);
+
+   // Turn off the user effect, if present.
+   if (m_effect)
+       painter->setStandardEffect(QGL::LitMaterial);
+
+   // Revert to the previous object identifier.
+   painter->setObjectPickId(prevObjectId);
+
+   // Restore the modelview matrix.
+   painter->modelViewMatrix().pop();
+}
+
+bool GLMoleculeObject::event(QEvent *e)
+{
+   // Convert the raw event into a signal representing the user's action.
+   if (e->type() == QEvent::MouseButtonPress) {
+       QMouseEvent *me = (QMouseEvent *)e;
+       if (me->button() == Qt::LeftButton)
+           emit pressed();
+   } else if (e->type() == QEvent::MouseButtonRelease) {
+       QMouseEvent *me = (QMouseEvent *)e;
+       if (me->button() == Qt::LeftButton) {
+           emit released();
+           if (me->x() >= 0)   // Positive: inside object, Negative: outside.
+               emit clicked();
+       }
+   } else if (e->type() == QEvent::MouseButtonDblClick) {
+       emit doubleClicked();
+   } else if (e->type() == QEvent::Enter) {
+       m_hovering = true;
+       emit hoverChanged();
+   } else if (e->type() == QEvent::Leave) {
+       m_hovering = false;
+       emit hoverChanged();
+   }
+   return QObject::event(e);
+}
+
+/** Returns the ref to the Material for element No \a from the map.
+ *
+ * \note We create a new one if the element is missing.
+ *
+ * @param no element no
+ * @return ref to QGLMaterial
+ */
+QGLMaterial* GLMoleculeObject::getMaterial(size_t no)
+{
+  ASSERT( (no >= 0) && (no < MAX_ELEMENTS),
+      "GLMoleculeView::getMaterial() - Element no "+toString(no)+" is invalid.");
+  if (ElementNoMaterialMap.find(no) != ElementNoMaterialMap.end()){
+    // get present one
+    return ElementNoMaterialMap[no];
+  } else {
+    // create new one
+    LOG(1, "Creating new material for element "+toString(no)+".");
+    QGLMaterial *newmaterial = new QGLMaterial(NULL);
+
+    if (no == 0) { // create hover material
+      newmaterial->setAmbientColor( QColor(0, 128, 128) );
+    } else { // create material for element
+      periodentafel *periode = World::getInstance().getPeriode();
+      const element *desiredelement = periode->FindElement(no);
+      ASSERT(desiredelement != NULL,
+          "GLMoleculeView::getMaterial() - desired element "+toString(no)+" not present in periodentafel.");
+      const unsigned char* color = desiredelement->getColor();
+      LOG(1, "Creating new material with color " << (int)color[0] << "," << (int)color[1] << "," << (int)color[2] << ".");
+      newmaterial->setAmbientColor( QColor((int)color[0], (int)color[1], (int)color[2]) );
+    }
+    newmaterial->setSpecularColor( QColor(60, 60, 60) );
+    newmaterial->setShininess( 128 );
+    ElementNoMaterialMap.insert( make_pair(no, newmaterial) );
+
+    return newmaterial;
+  }
+}
+
+/** Static function to be called when Materials have to be removed.
+ *
+ */
+void GLMoleculeObject::cleanMaterialMap()
+{
+  for (ElementMaterialMap::iterator iter = ElementNoMaterialMap.begin();
+      !ElementNoMaterialMap.empty();
+      iter = ElementNoMaterialMap.begin()) {
+    delete iter->second;
+    ElementNoMaterialMap.erase(iter);
+  }
+}
Index: src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp
===================================================================
--- src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,104 @@
+/*
+ * GLMoleculeObject.hpp
+ *
+ *  This is based on the Qt3D example "teaservice", specifically meshobject.h.
+ *
+ *  Created on: Aug 17, 2011
+ *      Author: heber
+ */
+
+#ifndef GLMOLECULEOBJECT_HPP_
+#define GLMOLECULEOBJECT_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <QtCore/qobject.h>
+#include <QtGui/qevent.h>
+
+#include <qglpainter.h>
+#include <qglabstractscene.h>
+
+class QGLView;
+class QGLSceneNode;
+class GLMoleculeScene;
+
+/** This class represents a single object within a molecule, e.g. atom or bond.
+ *
+ */
+class GLMoleculeObject : public QObject
+{
+   Q_OBJECT
+
+   //!> Allow it to call cleanMaterialMap()
+   friend class GLWorldScene;
+public:
+   explicit GLMoleculeObject(QGLSceneNode *GLMoleculeObject, QObject *parent=0);
+   explicit GLMoleculeObject(QGLAbstractScene *scene, QObject *parent=0);
+   virtual ~GLMoleculeObject();
+
+   QVector3D position() const { return m_position; }
+   void setPosition(const QVector3D& value) { m_position = value; }
+
+   qreal scale() const { return m_scale; }
+   void setScale(qreal value) { m_scale = value; }
+
+   qreal rotationAngle() const { return m_rotationAngle; }
+   void setRotationAngle(qreal value) { m_rotationAngle = value; }
+
+   QVector3D rotationVector() const { return m_rotationVector; }
+   void setRotationVector(const QVector3D& value) { m_rotationVector = value; }
+
+   QGLMaterial *material() const { return m_material; }
+   void setMaterial(QGLMaterial *value)
+       { m_material = value; m_hoverMaterial = value; }
+
+   QGLMaterial *hoverMaterial() const { return m_hoverMaterial; }
+   void setHoverMaterial(QGLMaterial *value) { m_hoverMaterial = value; }
+
+   QGLAbstractEffect *effect() const { return m_effect; }
+   void setEffect(QGLAbstractEffect *value) { m_effect = value; }
+
+   int objectId() const { return m_objectId; }
+   void setObjectId(int id) { m_objectId = id; }
+
+   void initialize(QGLView *view, QGLPainter *painter);
+   void draw(QGLPainter *painter);
+
+signals:
+   void pressed();
+   void released();
+   void clicked();
+   void doubleClicked();
+   void hoverChanged();
+
+protected:
+   bool event(QEvent *e);
+
+   static QGLMaterial* getMaterial(size_t);
+   static void cleanMaterialMap();
+
+   typedef std::map< size_t, QGLMaterial *> ElementMaterialMap;
+   static ElementMaterialMap ElementNoMaterialMap;
+
+private:
+
+   QGLSceneNode *m_mesh;
+   QGLSceneNode *m_GLMoleculeObject;
+   QGLAbstractScene *m_scene;
+   QVector3D m_position;
+   qreal m_scale;
+   qreal m_rotationAngle;
+   QVector3D m_rotationVector;
+   QGLMaterial *m_material;
+   QGLMaterial *m_hoverMaterial;
+   QGLAbstractEffect *m_effect;
+   int m_objectId;
+   bool m_hovering;
+};
+
+
+#endif /* GLMOLECULEOBJECT_HPP_ */
Index: src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp
===================================================================
--- src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,163 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * GLMoleculeObject_atom.cpp
+ *
+ *  Created on: Aug 17, 2011
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "GLMoleculeObject_atom.hpp"
+
+#include <Qt3D/qglbuilder.h>
+#include <Qt3D/qglscenenode.h>
+#include <Qt3D/qglsphere.h>
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "CodePatterns/Assert.hpp"
+#include "CodePatterns/Log.hpp"
+
+#include "Descriptors/AtomIdDescriptor.hpp"
+#include "Element/element.hpp"
+#include "LinearAlgebra/Vector.hpp"
+#include "World.hpp"
+
+static QGLSceneNode * createAtom(QObject *parent)
+{
+  QGLBuilder builder;
+  builder << QGLSphere(0.5);
+  QGLSceneNode *n = builder.finalizedSceneNode();
+  n->setParent(parent);
+  return n;
+}
+
+GLMoleculeObject_atom::GLMoleculeObject_atom(QObject *parent, const atom *atomref) :
+  GLMoleculeObject(createAtom(parent), parent), Observer("GLMoleculeObject_atom"), _atom(atomref)
+{
+  // sign on as observer (obtain non-const instance before)
+  atomref->signOn(this, atomref->getChannel(AtomObservable::IndexChanged));
+  atomref->signOn(this, atomref->getChannel(AtomObservable::PositionChanged));
+  atomref->signOn(this, atomref->getChannel(AtomObservable::ElementChanged));
+  atomref->signOn(this, atomref->getChannel(AtomObservable::BondsChanged));
+
+  // set the object's id
+  resetProperties();
+
+  std::cout << "Created sphere for atom " << _atom->getId() << "." << endl;
+
+  connect( this, SIGNAL(clicked()), this, SLOT(wasClicked()));
+}
+
+GLMoleculeObject_atom::~GLMoleculeObject_atom()
+{
+  _atom->signOff(this, _atom->getChannel(AtomObservable::IndexChanged));
+  _atom->signOff(this, _atom->getChannel(AtomObservable::PositionChanged));
+  _atom->signOff(this, _atom->getChannel(AtomObservable::ElementChanged));
+  _atom->signOff(this, _atom->getChannel(AtomObservable::BondsChanged));
+}
+
+void GLMoleculeObject_atom::update(Observable *publisher)
+{
+  LOG(0, "GLMoleculeObject_atom::update() - called fro atom "+toString(_atom->getId())+".");
+  resetProperties();
+}
+
+void GLMoleculeObject_atom::resetPosition()
+{
+  const Vector Position = _atom->getPosition();
+  LOG(1, "GLMoleculeObject_atom::resetIndex() - new position is "+toString(Position)+".");
+  setPosition(QVector3D(Position[0], Position[1], Position[2]));
+}
+
+void GLMoleculeObject_atom::resetElement()
+{
+  size_t elementno = 0;
+  if (_atom->getType() != NULL) {
+    elementno = _atom->getType()->getNumber();
+  } else { // if no element yet, set to hydrogen
+    elementno = 1;
+  }
+  LOG(1, "GLMoleculeObject_atom::resetIndex() - new element number is "+toString(elementno)+".");
+
+  // set materials
+  QGLMaterial *elementmaterial = getMaterial(elementno);
+  ASSERT(elementmaterial != NULL,
+      "GLMoleculeObject_atom::GLMoleculeObject_atom() - QGLMaterial ref from getter function is NULL.");
+  setMaterial(elementmaterial);
+  QGLMaterial *hovermaterial = getMaterial(0); // 0 is the hover material
+  ASSERT(hovermaterial != NULL,
+      "GLMoleculeObject_atom::GLMoleculeObject_atom() - QGLMaterial ref from getter function for hover is NULL.");
+  setHoverMaterial(hovermaterial);
+
+  // set scale
+  double radius = 0.;
+  if (_atom->getType() != NULL) {
+    radius = _atom->getType()->getVanDerWaalsRadius();
+  } else {
+    radius = 0.5;
+  }
+  setScale( radius );
+}
+
+void GLMoleculeObject_atom::resetIndex()
+{
+  const size_t atomno = _atom->getId();
+  LOG(1, "GLMoleculeObject_atom::resetIndex() - new index is "+toString(atomno)+".");
+  setObjectId(atomno);
+}
+
+void GLMoleculeObject_atom::resetProperties()
+{
+  // set position
+  resetPosition();
+
+  // set element
+  resetElement();
+
+  // set the object's id
+  resetIndex();
+}
+
+void GLMoleculeObject_atom::subjectKilled(Observable *publisher)
+{}
+
+void GLMoleculeObject_atom::recieveNotification(Observable *publisher, Notification_ptr notification)
+{
+  LOG(0, "GLMoleculeObject_atom::recieveNotification() - atom "
+      +toString(_atom->getId())+" got notification type "
+      +toString(notification->getChannelNo())+".");
+  switch (notification->getChannelNo()) {
+    case AtomObservable::ElementChanged:
+      resetElement();
+      break;
+    case AtomObservable::IndexChanged:
+      resetIndex();
+      break;
+    case AtomObservable::PositionChanged:
+      resetPosition();
+      break;
+    case AtomObservable::BondsChanged:
+      emit BondsChanged(_atom);
+      break;
+    default:
+      //setProperties();
+      break;
+  }
+}
+
+void GLMoleculeObject_atom::wasClicked()
+{
+  qDebug("GLMoleculeObject_atom: atom %d has been clicked", _atom->getId());
+  emit clicked(_atom->getId());
+}
Index: src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.hpp
===================================================================
--- src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,52 @@
+/*
+ * GLMoleculeObject_atom.hpp
+ *
+ *  Created on: Aug 17, 2011
+ *      Author: heber
+ */
+
+#ifndef GLMOLECULEOBJECT_ATOM_HPP_
+#define GLMOLECULEOBJECT_ATOM_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "GLMoleculeObject.hpp"
+
+#include "CodePatterns/Observer.hpp"
+
+#include "atom.hpp"
+
+class GLMoleculeObject_atom : public GLMoleculeObject, public Observer
+{
+  Q_OBJECT
+public:
+  GLMoleculeObject_atom(QObject *parent, const atom *atomref);
+  virtual ~GLMoleculeObject_atom();
+
+  // Observer functions
+  void update(Observable *publisher);
+  void subjectKilled(Observable *publisher);
+  void recieveNotification(Observable *publisher, Notification_ptr notification);
+
+private slots:
+  void wasClicked();
+
+signals:
+  void clicked(atomId_t);
+  void BondsChanged(const atom *_atom);
+
+private:
+  void resetPosition();
+  void resetElement();
+  void resetIndex();
+  void resetProperties();
+
+  const atom *_atom;
+};
+
+
+
+#endif /* GLMOLECULEOBJECT_ATOM_HPP_ */
Index: src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp
===================================================================
--- src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,113 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * GLMoleculeObject_bond.cpp
+ *
+ *  Created on: Aug 17, 2011
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "GLMoleculeObject_bond.hpp"
+
+#include <Qt3D/qglbuilder.h>
+#include <Qt3D/qglcylinder.h>
+#include <Qt3D/qglmaterial.h>
+#include <Qt3D/qglscenenode.h>
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include <cmath>
+
+#include "CodePatterns/Assert.hpp"
+#include "atom.hpp"
+#include "Bond/bond.hpp"
+#include "Element/element.hpp"
+#include "Helpers/defs.hpp"
+#include "LinearAlgebra/Line.hpp"
+#include "LinearAlgebra/Vector.hpp"
+
+static QGLSceneNode *createBond(QObject *parent, double distance)
+{
+   QGLBuilder builder;
+   QGLCylinder cylinder(.25,.25,.25);
+   cylinder.setHeight(distance);
+   builder << cylinder;
+   QGLSceneNode *n = builder.finalizedSceneNode();
+   n->setParent(parent);
+   return n;
+}
+
+GLMoleculeObject_bond::GLMoleculeObject_bond(QObject *parent, const bond *bondref, double distance, enum SideOfBond side) :
+  GLMoleculeObject(createBond(parent, distance), parent), _bond(bondref)
+{
+  Vector Position;
+  Vector OtherPosition;
+  size_t elementno = 0;
+  switch (side) {
+    case left:
+      Position = _bond->leftatom->getPosition();
+      OtherPosition = _bond->rightatom->getPosition();
+      if (_bond->leftatom->getType() != NULL) {
+        elementno = _bond->leftatom->getType()->getNumber();
+      } else { // if not element yet set, set to hydrogen
+        elementno = 1;
+      }
+      break;
+    case right:
+      Position = _bond->rightatom->getPosition();
+      OtherPosition = _bond->leftatom->getPosition();
+      if (_bond->rightatom->getType() != NULL) {
+        elementno = _bond->rightatom->getType()->getNumber();
+      } else { // if not element yet set, set to hydrogen
+        elementno = 1;
+      }
+
+      break;
+    default:
+      ASSERT(0,
+          "GLMoleculeObject_bond::GLMoleculeObject_bond() - side is not a valid argument: "+toString(side)+".");
+      break;
+  }
+
+  QGLMaterial *elementmaterial = getMaterial(elementno);
+  setMaterial(elementmaterial);
+
+  // calculate position
+  Vector Z(0.,0.,1.);
+  Vector zeroVec(0.,0.,0.);
+  Vector a,b;
+  Vector OtherAxis;
+  double alpha;
+  a = Position - OtherPosition;
+  // construct rotation axis
+  b = a;
+  b.VectorProduct(Z);
+  Line axis(zeroVec, b);
+  // calculate rotation angle
+  alpha = a.Angle(Z);
+  // construct other axis to check right-hand rule
+  OtherAxis = b;
+  OtherAxis.VectorProduct(Z);
+  // assure right-hand rule for the rotation
+  if (a.ScalarProduct(OtherAxis) < MYEPSILON)
+    alpha = M_PI-alpha;
+  // check
+  Vector a_rotated = axis.rotateVector(a, alpha);
+  std::cout << "Created cylinder from "// << Position << " to " << OtherPosition
+      << a << " to " << a_rotated << " around " << b << " by " << alpha/M_PI*180. << ", respectively." << endl;
+
+  // set position
+  setPosition(QVector3D(Position[0], Position[1], Position[2]));
+  setRotationVector(QVector3D(b[0], b[1], b[2]));
+  setRotationAngle(alpha/M_PI*180.);
+}
Index: src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp
===================================================================
--- src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,36 @@
+/*
+ * GLMoleculeObject_bond.hpp
+ *
+ *  Created on: Aug 17, 2011
+ *      Author: heber
+ */
+
+#ifndef GLMOLECULEOBJECT_BOND_HPP_
+#define GLMOLECULEOBJECT_BOND_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "GLMoleculeObject.hpp"
+
+class bond;
+
+class GLMoleculeObject_bond : public GLMoleculeObject
+{
+  Q_OBJECT
+public:
+  enum SideOfBond { left, right };
+
+  GLMoleculeObject_bond(QObject *parent, const bond *bondref, double distance, enum SideOfBond side);
+  virtual ~GLMoleculeObject_bond() {}
+
+
+private:
+  const bond *_bond;
+};
+
+
+
+#endif /* GLMOLECULEOBJECT_BOND_HPP_ */
Index: src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp
===================================================================
--- src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,278 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * GLWorldScene.cpp
+ *
+ *  This is based on the Qt3D example "teaservice", specifically parts of teaservice.cpp.
+ *
+ *  Created on: Aug 17, 2011
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "GLWorldScene.hpp"
+
+#include "GLMoleculeObject.hpp"
+#include "GLMoleculeObject_atom.hpp"
+#include "GLMoleculeObject_bond.hpp"
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "CodePatterns/Log.hpp"
+
+#include "Actions/SelectionAction/Atoms/AtomByIdAction.hpp"
+#include "Actions/SelectionAction/Atoms/NotAtomByIdAction.hpp"
+#include "atom.hpp"
+#include "Bond/bond.hpp"
+#include "Descriptors/AtomIdDescriptor.hpp"
+#include "Helpers/helpers.hpp"
+#include "molecule.hpp"
+#include "World.hpp"
+
+using namespace MoleCuilder;
+
+GLWorldScene::GLWorldScene(QObject *parent)
+   : QObject(parent)
+{
+  init();
+
+  //changeMaterials(false);
+}
+
+GLWorldScene::~GLWorldScene()
+{
+  // remove all elements
+  GLMoleculeObject::cleanMaterialMap();
+}
+
+/** Initialise the WorldScene with molecules and atoms from World.
+ *
+ */
+void GLWorldScene::init()
+{
+  const std::vector<molecule*> &molecules = World::getInstance().getAllMolecules();
+
+  if (molecules.size() > 0) {
+    for (std::vector<molecule*>::const_iterator Runner = molecules.begin();
+        Runner != molecules.end();
+        Runner++) {
+      // create molecule
+      for (molecule::const_iterator atomiter = (*Runner)->begin();
+          atomiter != (*Runner)->end();
+          ++atomiter) {
+        // create atom objects in scene
+        atomInserted(*atomiter);
+
+        // create bond objects in scene
+        bondsChanged(*atomiter);
+      }
+    }
+  }
+}
+
+/** Adds an atom to the scene.
+ *
+ * @param _atom atom to add
+ */
+void GLWorldScene::atomInserted(const atom *_atom)
+{
+  LOG(0, "GLWorldScene: Received signal atomInserted for atom "+toString(_atom->getId())+".");
+  GLMoleculeObject_atom *atomObject = new GLMoleculeObject_atom(this, _atom);
+  AtomNodeMap::iterator iter = AtomsinSceneMap.find(_atom->getId());
+  ASSERT(iter == AtomsinSceneMap.end(),
+      "GLWorldScene::atomAdded() - same atom "+_atom->getName()+" added again.");
+  AtomsinSceneMap.insert( make_pair(_atom->getId(), atomObject) );
+  connect (atomObject, SIGNAL(clicked(atomId_t)), this, SLOT(atomClicked(atomId_t)));
+  connect (atomObject, SIGNAL(hoverChanged()), this, SIGNAL(changed()));
+  connect (atomObject, SIGNAL(BondsChanged(const atom *)), this, SLOT(bondsChanged(const atom *)));
+  bondsChanged(_atom);
+  emit changeOccured();
+}
+
+/** Removes an atom from the scene.
+ *
+ * @param _atom atom to remove
+ */
+void GLWorldScene::atomRemoved(const atom *_atom)
+{
+  LOG(0, "GLWorldScene: Received signal atomRemoved for atom "+toString(_atom->getId())+".");
+  // remove all its bonds
+  const BondList& bondlist = _atom->getListOfBonds();
+  for (BondList::const_iterator iter = bondlist.begin(); iter != bondlist.end(); ++iter) {
+    bondRemoved((*iter)->leftatom->getId(), (*iter)->rightatom->getId());
+    bondRemoved((*iter)->rightatom->getId(), (*iter)->leftatom->getId());
+  }
+  // remove atoms
+  AtomNodeMap::iterator iter = AtomsinSceneMap.find(_atom->getId());
+  ASSERT(iter != AtomsinSceneMap.end(),
+      "GLWorldScene::atomRemoved() - atom "+_atom->getName()+" not on display.");
+  GLMoleculeObject_atom *atomObject = iter->second;
+  atomObject->disconnect();
+  AtomsinSceneMap.erase(iter);
+  delete atomObject;
+  emit changeOccured();
+}
+
+/** Updates the bond structure of the signaled \a _atom.
+ *
+ * @param _atom atom whose bonds changed.
+ */
+void GLWorldScene::bondsChanged(const atom *_atom)
+{
+  const atomId_t id = _atom->getId();
+
+  // create list with all present bonds
+  std::set< atomId_t > presentBonds;
+  std::pair< BondIdsMap::const_iterator, BondIdsMap::const_iterator> range =
+      BondIdsinSceneMap.equal_range( id );
+  for (BondIdsMap::const_iterator iter = range.first; iter != range.second; ++iter) {
+    const atomId_t otherid = iter->second;
+#ifndef NDEBUG
+    std::set< atomId_t >::const_iterator iter = presentBonds.find(otherid);
+    ASSERT(iter == presentBonds.end(),
+        "GLWorldScene::BondsChanged() - bond id "+toString(otherid)+" for atom "
+        +toString(id)+" present twice.");
+#endif
+    presentBonds.insert( otherid );
+  }
+  LOG(0, "We have the following bonds: "+toString(presentBonds)+".");
+
+  // search for added bonds
+  const BondList &bondlist = _atom->getListOfBonds();
+  for (BondList::const_iterator bonditer = bondlist.begin();
+      bonditer != bondlist.end();
+      ++bonditer) {
+    const bond *_bond = *bonditer;
+    const atomId_t otherid = _bond->GetOtherAtom(_atom)->getId();
+    const BondIds ids = std::make_pair( id, otherid );
+    BondNodeMap::const_iterator iter = BondsinSceneMap.find(ids);
+    if (iter != BondsinSceneMap.end()) {
+      // bond is already present
+      std::set< atomId_t >::const_iterator iter = presentBonds.find(otherid);
+      ASSERT(iter != presentBonds.end(),
+          "GLWorldScene::BondsChanged() - other id "+toString(otherid)+" for atom "
+          +toString(_atom->getId())+" not present in BondIdsinSceneMap.");
+      presentBonds.erase(otherid);
+      LOG(0, "Removing "+toString(otherid)+" from presentBonds.");
+    } else {
+      // insert new bond
+      bondInserted(_bond);
+    }
+  }
+  LOG(0, "The following bonds should not be present: "+toString(presentBonds)+".");
+
+  // remove all still presentBonds
+  for (std::set< atomId_t >::iterator iter = presentBonds.begin();
+      !presentBonds.empty(); iter = presentBonds.begin()) {
+    bondRemoved( id, *iter );
+  }
+}
+
+/** Adds a bond to the scene.
+ *
+ * @param _bond bond to add
+ */
+void GLWorldScene::bondInserted(const bond *_bond)
+{
+  LOG(0, "GLWorldScene::bondInserted() - Adding bond "+toString(*_bond)+".");
+  const double distance =
+      _bond->leftatom->getPosition().distance(_bond->rightatom->getPosition())/2.;
+  {
+    // left bond
+    const BondIds Leftids( make_pair(_bond->leftatom->getId(), _bond->rightatom->getId()) );
+    BondNodeMap::iterator iter = BondsinSceneMap.find(Leftids);
+    ASSERT(iter == BondsinSceneMap.end(),
+        "GLWorldScene::bondAdded() - same left-sided bond "+toString(*_bond)+" added again.");
+    GLMoleculeObject_bond *bondObject =
+        new GLMoleculeObject_bond(this, _bond, distance, GLMoleculeObject_bond::left);
+    BondsinSceneMap.insert( make_pair(Leftids, bondObject) );
+    BondIdsinSceneMap.insert( Leftids );
+  }
+  {
+    // right bond
+    const BondIds Rightids( make_pair(_bond->rightatom->getId(), _bond->leftatom->getId()) );
+    BondNodeMap::iterator iter = BondsinSceneMap.find(Rightids);
+    ASSERT(iter == BondsinSceneMap.end(),
+        "GLWorldScene::bondAdded() - same right-sided bond "+toString(*_bond)+" added again.");
+    GLMoleculeObject_bond *bondObject =
+        new GLMoleculeObject_bond(this, _bond, distance, GLMoleculeObject_bond::right);
+    BondsinSceneMap.insert( make_pair(Rightids, bondObject) );
+    BondIdsinSceneMap.insert( Rightids );
+  }
+  emit changeOccured();
+}
+
+/** Removes a bond from the scene.
+ *
+ * @param _bond bond to remove
+ */
+void GLWorldScene::bondRemoved(const atomId_t leftnr, const atomId_t rightnr)
+{
+  LOG(0, "GLWorldScene::bondRemoved() - Removing bond between "+toString(leftnr)+" and "+toString(leftnr)+".");
+  {
+    // left bond
+    const BondIds Leftids( make_pair(leftnr, rightnr) );
+    BondNodeMap::iterator leftiter = BondsinSceneMap.find( Leftids );
+    ASSERT(leftiter != BondsinSceneMap.end(),
+        "GLWorldScene::bondRemoved() - bond "+toString(leftnr)+"-"
+        +toString(rightnr)+" not on display.");
+    GLMoleculeObject_bond *bondObject = leftiter->second;
+    BondsinSceneMap.erase(leftiter);
+    delete bondObject;
+  }
+  // remove from bond ids
+  std::pair<BondIdsMap::iterator, BondIdsMap::iterator> leftrange =
+      BondIdsinSceneMap.equal_range(leftnr);
+  BondIdsMap::iterator iter;
+  for (iter = leftrange.first; iter != leftrange.second; ++iter) {
+    if (iter->second == rightnr) {
+      BondIdsinSceneMap.erase(iter);
+      break;
+    }
+  }
+  ASSERT(iter != leftrange.second,
+      "GLWorldScene::bondRemoved() - could not find ("
+      +toString(leftnr)+"-"+toString(rightnr)+" in BondIdsinSceneMap.");
+  emit changeOccured();
+}
+
+void GLWorldScene::initialize(QGLView *view, QGLPainter *painter) const
+{
+  // Initialize all of the mesh objects that we have as children.
+   foreach (QObject *obj, children()) {
+     GLMoleculeObject *meshobj = qobject_cast<GLMoleculeObject *>(obj);
+       if (meshobj)
+         meshobj->initialize(view, painter);
+   }
+}
+
+void GLWorldScene::draw(QGLPainter *painter) const
+{
+   // Draw all of the mesh objects that we have as children.
+   foreach (QObject *obj, children()) {
+     GLMoleculeObject *meshobj = qobject_cast<GLMoleculeObject *>(obj);
+       if (meshobj)
+         meshobj->draw(painter);
+   }
+}
+
+void GLWorldScene::atomClicked(atomId_t no)
+{
+   qDebug("GLWorldScene: atom %d has been clicked.", no);
+   const atom *Walker = World::getInstance().getAtom(AtomById(no));
+   if (!World::getInstance().isSelected(Walker))
+   SelectionAtomById(no);
+   else
+     SelectionNotAtomById(no);
+   emit clicked(no);
+}
+
Index: src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp
===================================================================
--- src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,85 @@
+/*
+ * GLWorldScene.hpp
+ *
+ *  This is based on the Qt3D example "teaservice", specifically parts of teaservice.cpp.
+ *
+ *  Created on: Aug 17, 2011
+ *      Author: heber
+ */
+
+#ifndef GLWORLDSCENE_HPP_
+#define GLWORLDSCENE_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <Qt/qobject.h>
+
+#include "molecule.hpp"
+
+class atom;
+
+class QGLPainter;
+class QGLSceneNode;
+class QGLView;
+
+class GLMoleculeObject;
+class GLMoleculeObject_atom;
+class GLMoleculeObject_bond;
+
+/** This class contains a list of all molecules in the world.
+ *
+ */
+class GLWorldScene : public QObject
+{
+  Q_OBJECT
+public:
+  GLWorldScene(QObject *parent=0);
+  virtual ~GLWorldScene();
+
+//#if !defined(QT_OPENGL_ES_1)
+//  PerPixelEffect *lighting;
+//#endif
+
+  void changeMaterials(bool perPixel);
+  QGLSceneNode* getAtom(size_t);
+  QGLSceneNode* getBond(size_t, size_t);
+
+  void initialize(QGLView *view, QGLPainter *painter) const;
+  void draw(QGLPainter *painter) const;
+
+signals:
+  void changed();
+  void changeOccured();
+  void pressed();
+  void released();
+  void clicked();
+  void clicked(atomId_t);
+  void doubleClicked();
+  void hoverChanged();
+
+private slots:
+  void atomClicked(atomId_t no);
+  void atomInserted(const atom *_atom);
+  void atomRemoved(const atom *_atom);
+  void bondsChanged(const atom *_atom);
+
+private:
+  void init();
+  void bondInserted(const bond *_bond);
+  void bondRemoved(const atomId_t leftnr, const atomId_t rightnr);
+
+  typedef std::pair< atomId_t, atomId_t> BondIds;
+  typedef std::map< atomId_t, GLMoleculeObject_atom* > AtomNodeMap;
+  typedef std::map< BondIds , GLMoleculeObject_bond* > BondNodeMap;
+  typedef std::multimap< atomId_t, atomId_t > BondIdsMap;
+  AtomNodeMap AtomsinSceneMap;
+  BondIdsMap BondIdsinSceneMap;
+  BondNodeMap BondsinSceneMap;
+};
+
+
+
+#endif /* GLWORLDSCENE_HPP_ */
Index: src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp
===================================================================
--- src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,1126 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * GLWorldView.cpp
+ *
+ *  Created on: Aug 1, 2010
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "GLWorldView.hpp"
+
+#include <Qt/qevent.h>
+
+#include "GLWorldScene.hpp"
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "CodePatterns/Log.hpp"
+
+#include "World.hpp"
+
+GLWorldView::GLWorldView(QWidget *parent)
+  : QGLView(parent), Observer("GLWorldView"), worldscene(NULL), changesPresent(false)
+{
+  worldscene = new GLWorldScene(this);
+
+  setOption(QGLView::ObjectPicking, true);
+
+  connect(worldscene, SIGNAL(changeOccured()), this, SLOT(changeSignalled()));
+  connect(worldscene, SIGNAL(changed()), this, SIGNAL(changed()));
+  connect(this, SIGNAL(atomInserted(const atom *)), worldscene, SLOT(atomInserted(const atom *)));
+  connect(this, SIGNAL(atomRemoved(const atom *)), worldscene, SLOT(atomRemoved(const atom *)));
+  connect(this, SIGNAL(changed()), this, SLOT(updateGL()));
+
+  // sign on to changes in the world
+  World::getInstance().signOn(this);
+  World::getInstance().signOn(this, World::getInstance().getChannel(World::AtomInserted));
+  World::getInstance().signOn(this, World::getInstance().getChannel(World::AtomRemoved));
+}
+
+GLWorldView::~GLWorldView()
+{
+  World::getInstance().signOff(this);
+  World::getInstance().signOff(this, World::getInstance().getChannel(World::AtomInserted));
+  World::getInstance().signOff(this, World::getInstance().getChannel(World::AtomRemoved));
+  delete worldscene;
+}
+
+/**
+ * Update operation which can be invoked by the observable (which should be the
+ * change tracker here).
+ */
+void GLWorldView::update(Observable *publisher)
+{
+  emit changed();
+}
+
+/**
+ * The observable can tell when it dies.
+ */
+void GLWorldView::subjectKilled(Observable *publisher) {}
+
+/** Listen to specific changes to the world.
+ *
+ * @param publisher ref to observable.
+ * @param notification type of notification
+ */
+void GLWorldView::recieveNotification(Observable *publisher, Notification_ptr notification)
+{
+  switch (notification->getChannelNo()) {
+    case World::AtomInserted:
+    {
+      const atom *_atom = World::getInstance().lastChanged<atom>();
+      LOG(0, "GLWorldView: Received notification that atom "+toString(_atom->getId())+" has been inserted.");
+      emit atomInserted(_atom);
+      break;
+    }
+    case World::AtomRemoved:
+    {
+      const atom *_atom = World::getInstance().lastChanged<atom>();
+      LOG(0, "GLWorldView: Received notification that atom "+toString(_atom->getId())+" has been removed.");
+      emit atomRemoved(_atom);
+      break;
+    }
+    default:
+      ASSERT(0, "GLWorldView::recieveNotification() - we cannot get here.");
+      break;
+  }
+}
+
+void GLWorldView::initializeGL(QGLPainter *painter)
+{
+  worldscene->initialize(this, painter);
+  changesPresent = false;
+}
+
+void GLWorldView::paintGL(QGLPainter *painter)
+{
+  if (changesPresent) {
+    initializeGL(painter);
+    changesPresent = false;
+  }
+  worldscene->draw(painter);
+}
+
+void GLWorldView::keyPressEvent(QKeyEvent *e)
+{
+  if (e->key() == Qt::Key_Tab) {
+    // The Tab key turns the ShowPicking option on and off,
+    // which helps show what the pick buffer looks like.
+    setOption(QGLView::ShowPicking, ((options() & QGLView::ShowPicking) == 0));
+    updateGL();
+  }
+  QGLView::keyPressEvent(e);
+}
+
+void GLWorldView::changeSignalled()
+{
+  changesPresent = true;
+}
+
+
+//#include <GL/glu.h>
+//#include <QtGui/qslider.h>
+//#include <QtGui/qevent.h>
+//
+//#include "ui_dialoglight.h"
+//
+//#include "CodePatterns/MemDebug.hpp"
+//
+//#include <iostream>
+//#include <boost/shared_ptr.hpp>
+//
+//#include "LinearAlgebra/Line.hpp"
+//#include "atom.hpp"
+//#include "Bond/bond.hpp"
+//#include "Element/element.hpp"
+//#include "molecule.hpp"
+//#include "Element/periodentafel.hpp"
+//#include "World.hpp"
+//
+//#if defined(Q_CC_MSVC)
+//#pragma warning(disable:4305) // init: truncation from const double to float
+//#endif
+//
+//
+//GLMoleculeView::GLMoleculeView(QWidget *parent) :
+//  QGLWidget(parent), Observer("GLMoleculeView"), X(Vector(1,0,0)), Y(Vector(0,1,0)), Z(Vector(0,0,1))
+//{
+//    xRot = yRot = zRot = 0.0;    // default object rotation
+//    scale = 5.;      // default object scale
+//    object = 0;
+//    LightPosition[0] = 0.0f;
+//    LightPosition[1] = 2.0f;
+//    LightPosition[2] = 2.0f;
+//    LightPosition[3] = 0.0f;
+//    LightDiffuse[0] = 0.5f;
+//    LightDiffuse[1] = 0.5f;
+//    LightDiffuse[2] = 0.5f;
+//    LightDiffuse[3] = 0.0f;
+//    LightAmbient[0] = 0.0f;
+//    LightAmbient[1] = 0.0f;
+//    LightAmbient[2] = 0.0f;
+//    LightAmbient[3] = 0.0f;
+//
+//    SelectionColor[0] = 0;
+//    SelectionColor[1] = 128;
+//    SelectionColor[2] = 128;
+//
+//    MultiViewEnabled = true;
+//
+//    isSignaller = false;
+//
+//    World::getInstance().signOn(this);
+//}
+//
+///** Destructor of GLMoleculeView.
+// * Free's the CallList.
+// */
+//GLMoleculeView::~GLMoleculeView()
+//{
+//    makeCurrent();
+//    glDeleteLists( object, 1 );
+//
+//    World::getInstance().signOff(this);
+//}
+//
+///** Paints the conents of the OpenGL window.
+// * Clears the GL buffers, enables lighting and depth.
+// * Window is either quartered (if GLMoleculeView::MultiViewEnabled) and xy, xz, yz planar views
+// * are added. Uses the CallList, constructed during InitializeGL().
+// */
+//void GLMoleculeView::paintGL()
+//{
+//  Vector spot;
+//
+//  glClear (GL_COLOR_BUFFER_BIT | GL_DEPTH_BUFFER_BIT);
+//  glShadeModel(GL_SMOOTH);            // Enable Smooth Shading
+//  glEnable(GL_LIGHTING);              // Enable Light One
+//  glEnable(GL_DEPTH_TEST);            // Enables Depth Testing
+//  glDepthFunc(GL_LEQUAL);              // The Type Of Depth Testing To Do
+//  glHint(GL_PERSPECTIVE_CORRECTION_HINT, GL_NICEST);      // Really Nice Perspective Calculations
+//
+//  // 3d viewport
+//  if (MultiViewEnabled)
+//    glViewport( 0, 0, (GLint)width/2, (GLint)height/2 );
+//  else
+//    glViewport( 0, 0, (GLint)width, (GLint)height );
+//  glMatrixMode( GL_PROJECTION );
+//  glLoadIdentity();
+//  glFrustum( -1.0, 1.0, -1.0, 1.0, 1.0, 50.0 );
+//  glMatrixMode( GL_MODELVIEW );
+//  glLoadIdentity();
+//
+//  // calculate point of view and direction
+//  glTranslated(position[0],position[1],position[2]);
+//  glTranslated(0.0, 0.0, -scale);
+//  glRotated(xRot, 1.0, 0.0, 0.0);
+//  glRotated(yRot, 0.0, 1.0, 0.0);
+//  glRotated(zRot, 0.0, 0.0, 1.0);
+//
+//  // render scene
+//  glCallList(object);
+//
+//  // enable light
+//  glLightfv(GL_LIGHT1, GL_AMBIENT, LightAmbient);       // Setup The Ambient Light
+//  glLightfv(GL_LIGHT1, GL_DIFFUSE, LightDiffuse);       // Setup The Diffuse Light
+//  glLightfv(GL_LIGHT1, GL_POSITION,LightPosition);      // Position The Light
+//  glEnable(GL_LIGHT1);              // Enable Light One
+//
+//  if (MultiViewEnabled) {
+//    // xy view port
+//    glViewport( (GLint)width/2, 0, (GLint)width/2, (GLint)height/2 );
+//    glMatrixMode( GL_PROJECTION );
+//    glLoadIdentity();
+//    glScalef(1./scale, 1./scale,1./scale);
+//    glOrtho(0, width/2, 0, height/2, 0,0);
+//    glMatrixMode( GL_MODELVIEW );
+//    glLoadIdentity();
+//
+//    // calculate point of view and direction
+//    view = position;
+//    spot = Vector(0.,0.,scale);
+//    top = Vector(0.,1.,0.);
+//    gluLookAt(
+//        spot[0], spot[1], spot[2],
+//        view[0], view[1], view[2],
+//        top[0], top[1], top[2]);
+//
+//    // enable light
+//    glLightfv(GL_LIGHT1, GL_AMBIENT, LightAmbient);       // Setup The Ambient Light
+//    glLightfv(GL_LIGHT1, GL_DIFFUSE, LightDiffuse);       // Setup The Diffuse Light
+//    glLightfv(GL_LIGHT1, GL_POSITION,LightPosition);      // Position The Light
+//    glEnable(GL_LIGHT1);              // Enable Light One
+//
+//    // render scene
+//    glCallList(object);
+//
+//    // xz viewport
+//    glViewport( 0, (GLint)height/2, (GLint)width/2, (GLint)height/2 );
+//    glMatrixMode( GL_PROJECTION );
+//    glLoadIdentity();
+//    glScalef(1./scale, 1./scale,1./scale);
+//    glOrtho(0, width/2, 0, height/2, 0,0);
+//    glMatrixMode( GL_MODELVIEW );
+//    glLoadIdentity();
+//
+//    // calculate point of view and direction
+//    view = position;
+//    spot = Vector(0.,scale,0.);
+//    top = Vector(1.,0.,0.);
+//    gluLookAt(
+//        spot[0], spot[1], spot[2],
+//        view[0], view[1], view[2],
+//        top[0], top[1], top[2]);
+//
+//    // enable light
+//    glLightfv(GL_LIGHT1, GL_AMBIENT, LightAmbient);       // Setup The Ambient Light
+//    glLightfv(GL_LIGHT1, GL_DIFFUSE, LightDiffuse);       // Setup The Diffuse Light
+//    glLightfv(GL_LIGHT1, GL_POSITION,LightPosition);      // Position The Light
+//    glEnable(GL_LIGHT1);              // Enable Light One
+//
+//    // render scene
+//    glCallList(object);
+//
+//    //yz viewport
+//    glViewport( (GLint)width/2, (GLint)height/2, (GLint)width/2, (GLint)height/2 );
+//    glMatrixMode( GL_PROJECTION );
+//    glLoadIdentity();
+//    glScalef(1./scale, 1./scale,1./scale);
+//    glOrtho(0, width/2, 0, height/2, 0,0);
+//    glMatrixMode( GL_MODELVIEW );
+//    glLoadIdentity();
+//
+//    // calculate point of view and direction
+//    view= position;
+//    spot = Vector(scale,0.,0.);
+//    top = Vector(0.,1.,0.);
+//    gluLookAt(
+//        spot[0], spot[1], spot[2],
+//        view[0], view[1], view[2],
+//        top[0], top[1], top[2]);
+//
+//    // enable light
+//    glLightfv(GL_LIGHT1, GL_AMBIENT, LightAmbient);       // Setup The Ambient Light
+//    glLightfv(GL_LIGHT1, GL_DIFFUSE, LightDiffuse);       // Setup The Diffuse Light
+//    glLightfv(GL_LIGHT1, GL_POSITION,LightPosition);      // Position The Light
+//    glEnable(GL_LIGHT1);              // Enable Light One
+//
+//    // render scene
+//    glCallList(object);
+//  }
+//  //CoordinatesBar->setText( QString ("X: %1, Y: %2, Z: %3").arg(position[0]).arg(position[1]).arg(position[2]) );
+//}
+//
+////void polarView{GLdouble distance, GLdouble twist,
+////   GLdouble elevation, GLdouble azimuth)
+////{
+////      glTranslated(0.0, 0.0, -distance);
+////      glRotated(-twist, 0.0, 0.0, 1.0);
+////      glRotated(-elevation, 1.0, 0.0, 0.0);
+////      glRotated(azimuth, 0.0, 0.0, 1.0);
+////}
+//
+///** Make a sphere.
+// * \param x position
+// * \param radius radius
+// * \param color[3] color rgb values
+// */
+//void GLMoleculeView::makeSphere(const Vector &x, double radius, const unsigned char color[3])
+//{
+//  float blueMaterial[] = { 255./(float)color[0], 255./(float)color[1], 255./(float)color[2], 1 };  // need to recast from [0,255] with integers into [0,1] with floats
+//  GLUquadricObj* q = gluNewQuadric ();
+//  gluQuadricOrientation(q, GLU_OUTSIDE);
+//
+//  std::cout << "Setting sphere at " << x << " with color r"
+//      << (int)color[0] << ",g" << (int)color[1] << ",b" << (int)color[2] << "." << endl;
+//
+//  glPushMatrix();
+//  glTranslatef( x[0], x[1], x[2]);
+////  glRotatef( xRot, 1.0, 0.0, 0.0);
+////  glRotatef( yRot, 0.0, 1.0, 0.0);
+////  glRotatef( zRot, 0.0, 0.0, 1.0);
+//  glMaterialfv(GL_FRONT_AND_BACK, GL_AMBIENT_AND_DIFFUSE, blueMaterial);
+//  gluSphere (q, (GLdouble)radius, 10, 10);
+//  glPopMatrix();
+//}
+//
+///** Make a cylinder.
+// * \param x origin
+// * \param y direction
+// * \param radius thickness
+// * \param height length
+// * \color[3] color rgb values
+// */
+//void GLMoleculeView::makeCylinder(const Vector &x, const Vector &y, double radius, double height, const unsigned char color[3])
+//{
+//  float blueMaterial[] = { 255./(float)color[0], 255./(float)color[1], 255./(float)color[2], 1 };
+//  GLUquadricObj* q = gluNewQuadric ();
+//  gluQuadricOrientation(q, GLU_OUTSIDE);
+//  Vector a,b;
+//  Vector OtherAxis;
+//  double alpha;
+//  a = x - y;
+//  // construct rotation axis
+//  b = a;
+//  b.VectorProduct(Z);
+//  Line axis(zeroVec, b);
+//  // calculate rotation angle
+//  alpha = a.Angle(Z);
+//  // construct other axis to check right-hand rule
+//  OtherAxis = b;
+//  OtherAxis.VectorProduct(Z);
+//  // assure right-hand rule for the rotation
+//  if (a.ScalarProduct(OtherAxis) < MYEPSILON)
+//    alpha = M_PI-alpha;
+//  // check
+//  Vector a_rotated = axis.rotateVector(a, alpha);
+//  std::cout << "Setting cylinder from "// << x << " to " << y
+//      << a << " to " << a_rotated << " around " << b << " by " << alpha/M_PI*180. << ", respectively, "
+//      << " with color r"
+//      << (int)color[0] << ",g" << (int)color[1] << ",b" << (int)color[2] << "." << endl;
+//
+//  glPushMatrix();
+//  glTranslatef( x[0], x[1], x[2]);
+//  glRotatef( alpha/M_PI*180., b[0], b[1], b[2]);
+//  glMaterialfv(GL_FRONT_AND_BACK, GL_AMBIENT_AND_DIFFUSE, blueMaterial);
+//  gluCylinder (q, (GLdouble)radius, (GLdouble)radius, (GLdouble)height, 10, 10);
+//  glPopMatrix();
+//}
+//
+///** Defines the display CallList.
+// * Goes through all molecules and their atoms and adds spheres for atoms and cylinders
+// * for bonds. Heeds GLMoleculeView::SelectedAtom and GLMoleculeView::SelectedMolecule.
+// */
+//void GLMoleculeView::initializeGL()
+//{
+//  double x[3] = {-1, 0, -10};
+//  unsigned char white[3] = {255,255,255};
+//  Vector Position, OtherPosition;
+//  QSize window = size();
+//  width = window.width();
+//  height = window.height();
+//  std::cout << "Setting width to " << width << " and height to " << height << std::endl;
+//  GLfloat shininess[] = { 0.0 };
+//  GLfloat specular[] = { 0, 0, 0, 1 };
+//  glClearColor(0.0f, 0.0f, 0.0f, 0.0f);     // Let OpenGL clear to black
+//  object = glGenLists(1);
+//  glNewList( object, GL_COMPILE );
+//  glMaterialfv(GL_FRONT_AND_BACK, GL_SPECULAR, specular);
+//  glMaterialfv(GL_FRONT_AND_BACK, GL_SHININESS, shininess);
+//
+//  const std::vector<molecule*> &molecules = World::getInstance().getAllMolecules();
+//
+//  if (molecules.size() > 0) {
+//    for (std::vector<molecule*>::const_iterator Runner = molecules.begin();
+//        Runner != molecules.end();
+//        Runner++) {
+//      for (molecule::const_iterator atomiter = (*Runner)->begin();
+//          atomiter != (*Runner)->end();
+//          ++atomiter) {
+//        // create atom
+//        const element *ptr = (*atomiter)->getType();
+//        boost::shared_ptr<Vector> MolCenter((*Runner)->DetermineCenterOfGravity());
+//        Position = (*atomiter)->getPosition() - *MolCenter;
+//        const unsigned char* color = NULL;
+//        if ((World::getInstance().isSelected(*atomiter)) || (World::getInstance().isSelected((*Runner))))
+//          color = SelectionColor;
+//        else
+//          color = ptr->getColor();
+//        makeSphere(Position, ptr->getVanDerWaalsRadius()*0.25, color);
+//
+//        // create bonds
+//        const BondList &bonds = (*atomiter)->getListOfBonds();
+//        for (BondList::const_iterator bonditer = bonds.begin();
+//            bonditer != bonds.end();
+//            ++bonditer) {
+//          if ((*bonditer)->leftatom->getId() == (*atomiter)->getId()) {
+//            Position = (*bonditer)->leftatom->getPosition() - *MolCenter;
+//            OtherPosition = (*bonditer)->rightatom->getPosition() - *MolCenter;
+//            const double distance = sqrt(Position.DistanceSquared(OtherPosition))/2.;
+//            const unsigned char *color1 = (*bonditer)->leftatom->getType()->getColor();
+//            const unsigned char *color2 = (*bonditer)->rightatom->getType()->getColor();
+//            makeCylinder(Position, OtherPosition, 0.1, distance, color1);
+//            makeCylinder(OtherPosition, Position, 0.1, distance, color2);
+//          }
+//        }
+//      }
+//    }
+//  } else {
+//    makeSphere( x,1, white);
+//  }
+//  glEndList();
+//}
+//
+//
+///* ================================== SLOTS ============================== */
+//
+///** Initializes some public variables.
+// * \param *ptr pointer to QLabel statusbar
+// */
+//void GLMoleculeView::init(QLabel *ptr)
+//{
+//  StatusBar = ptr;
+//}
+//
+///** Initializes the viewport statusbar.
+// * \param *ptr pointer to QLabel for showing view pointcoordinates.
+// */
+//void GLMoleculeView::initCoordinates(QLabel *ptr)
+//{
+//  CoordinatesBar = ptr;
+//}
+//
+///** Slot to be called when to initialize GLMoleculeView::MolData.
+// */
+//void GLMoleculeView::createView( )
+//{
+//  initializeGL();
+//  updateGL();
+//}
+//
+///** Slot of window is resized.
+// * Copies new width and height to GLMoleculeView::width and GLMoleculeView::height and calls updateGL().
+// * \param w new width of window
+// * \param h new height of window
+// */
+//void GLMoleculeView::resizeGL( int w, int h )
+//{
+//  width = w;
+//  height = h;
+//  updateGL();
+//}
+//
+///** Sets x rotation angle.
+// * sets GLMoleculeView::xRot and calls updateGL().
+// * \param degrees new rotation angle in degrees
+// */
+//void GLMoleculeView::setXRotation( int degrees )
+//{
+//  xRot = (GLfloat)(degrees % 360);
+//  updateGL();
+//}
+//
+//
+///** Sets y rotation angle.
+// * sets GLMoleculeView::yRot and calls updateGL().
+// * \param degrees new rotation angle in degrees
+// */
+//void GLMoleculeView::setYRotation( int degrees )
+//{
+//  yRot = (GLfloat)(degrees % 360);
+//  updateGL();
+//}
+//
+//
+///** Sets z rotation angle.
+// * sets GLMoleculeView::zRot and calls updateGL().
+// * \param degrees new rotation angle in degrees
+// */
+//void GLMoleculeView::setZRotation( int degrees )
+//{
+//  zRot = (GLfloat)(degrees % 360);
+//  updateGL();
+//}
+//
+///** Sets the scale of the scene.
+// * sets GLMoleculeView::scale and calls updateGL().
+// * \param distance distance divided by 100 is the new scale
+// */
+//void GLMoleculeView::setScale( int distance )
+//{
+//  scale = (GLfloat)(distance / 100.);
+//  updateGL();
+//}
+//
+///** Update the ambient light.
+// * \param light[4] light strength per axis and position (w)
+// */
+//void GLMoleculeView::setLightAmbient( int *light )
+//{
+//  for(int i=0;i<4;i++)
+//    LightAmbient[i] = light[i];
+//  updateGL();
+//}
+//
+///** Update the diffuse light.
+// * \param light[4] light strength per axis and position (w)
+// */
+//void GLMoleculeView::setLightDiffuse( int *light )
+//{
+//  for(int i=0;i<4;i++)
+//    LightDiffuse[i] = light[i];
+//  updateGL();
+//}
+//
+///** Update the position of light.
+// * \param light[4] light strength per axis and position (w)
+// */
+//void GLMoleculeView::setLightPosition( int *light )
+//{
+//  for(int i=0;i<4;i++)
+//    LightPosition[i] = light[i];
+//  updateGL();
+//}
+//
+///** Toggles the boolean GLMoleculeView::MultiViewEnabled.
+// * Flips the boolean and calls updateGL().
+// */
+//void GLMoleculeView::toggleMultiViewEnabled ( )
+//{
+//  MultiViewEnabled = !MultiViewEnabled;
+//  cout << "Setting MultiView to " << MultiViewEnabled << "." << endl;
+//  updateGL();
+//}
+//
+///** Launch a dialog to configure the lights.
+// */
+//void GLMoleculeView::createDialogLight()
+//{
+////  Ui_DialogLight *Lights = new Ui_DialogLight();
+////  if (Lights == NULL)
+////    return;
+////  // Set up the dynamic dialog here
+////  QLineEdit *Field = NULL;
+////  Field = Lights->findChild<QLineEdit *>("LightPositionX");
+////  if (Field) Field->setText( QString("%1").arg(LightPosition[0]) );
+////  Field = Lights->findChild<QLineEdit *>("LightPositionY");
+////  if (Field) Field->setText( QString("%1").arg(LightPosition[1]) );
+////  Field = Lights->findChild<QLineEdit *>("LightPositionZ");
+////  if (Field) Field->setText( QString("%1").arg(LightPosition[2]) );
+////  Field = Lights->findChild<QLineEdit *>("LightPositionW");
+////  if (Field) Field->setText( QString("%1").arg(LightPosition[3]) );
+////
+////  Field = Lights->findChild<QLineEdit *>("LightDiffuseX");
+////  if (Field) Field->setText( QString("%1").arg(LightDiffuse[0]) );
+////  Field = Lights->findChild<QLineEdit *>("LightDiffuseY");
+////  if (Field) Field->setText( QString("%1").arg(LightDiffuse[1]) );
+////  Field = Lights->findChild<QLineEdit *>("LightDiffuseZ");
+////  if (Field) Field->setText( QString("%1").arg(LightDiffuse[2]) );
+////  Field = Lights->findChild<QLineEdit *>("LightDiffuseW");
+////  if (Field) Field->setText( QString("%1").arg(LightDiffuse[3]) );
+////
+////  Field = Lights->findChild<QLineEdit *>("LightAmbientX");
+////  if (Field) Field->setText( QString("%1").arg(LightAmbient[0]) );
+////  Field = Lights->findChild<QLineEdit *>("LightAmbientY");
+////  if (Field) Field->setText( QString("%1").arg(LightAmbient[1]) );
+////  Field = Lights->findChild<QLineEdit *>("LightAmbientZ");
+////  if (Field) Field->setText( QString("%1").arg(LightAmbient[2]) );
+////  Field = Lights->findChild<QLineEdit *>("LightAmbientW");
+////  if (Field) Field->setText( QString("%1").arg(LightAmbient[3]) );
+////
+////  if ( Lights->exec() ) {
+////    //cout << "User accepted.\n";
+////    // The user accepted, act accordingly
+////    Field = Lights->findChild<QLineEdit *>("LightPositionX");
+////    if (Field) LightPosition[0] = Field->text().toDouble();
+////    Field = Lights->findChild<QLineEdit *>("LightPositionY");
+////    if (Field) LightPosition[1] = Field->text().toDouble();
+////    Field = Lights->findChild<QLineEdit *>("LightPositionZ");
+////    if (Field) LightPosition[2] = Field->text().toDouble();
+////    Field = Lights->findChild<QLineEdit *>("LightPositionW");
+////    if (Field) LightPosition[3] = Field->text().toDouble();
+////
+////    Field = Lights->findChild<QLineEdit *>("LightDiffuseX");
+////    if (Field) LightDiffuse[0] = Field->text().toDouble();
+////    Field = Lights->findChild<QLineEdit *>("LightDiffuseY");
+////    if (Field) LightDiffuse[1] = Field->text().toDouble();
+////    Field = Lights->findChild<QLineEdit *>("LightDiffuseZ");
+////    if (Field) LightDiffuse[2] = Field->text().toDouble();
+////    Field = Lights->findChild<QLineEdit *>("LightDiffuseW");
+////    if (Field) LightDiffuse[3] = Field->text().toDouble();
+////
+////    Field = Lights->findChild<QLineEdit *>("LightAmbientX");
+////    if (Field) LightAmbient[0] = Field->text().toDouble();
+////    Field = Lights->findChild<QLineEdit *>("LightAmbientY");
+////    if (Field) LightAmbient[1] = Field->text().toDouble();
+////    Field = Lights->findChild<QLineEdit *>("LightAmbientZ");
+////    if (Field) LightAmbient[2] = Field->text().toDouble();
+////    Field = Lights->findChild<QLineEdit *>("LightAmbientW");
+////    if (Field) LightAmbient[3] = Field->text().toDouble();
+////    updateGL();
+////  } else {
+////    //cout << "User reclined.\n";
+////  }
+////  delete(Lights);
+//}
+//
+///** Slot for event of pressed mouse button.
+// * Switch discerns between buttons and stores position of event in GLMoleculeView::LeftButtonPos,
+// * GLMoleculeView::MiddleButtonPos or GLMoleculeView::RightButtonPos.
+// * \param *event structure containing information of the event
+// */
+//void GLMoleculeView::mousePressEvent(QMouseEvent *event)
+//{
+//  std::cout << "MousePressEvent." << endl;
+//  QPoint *pos = NULL;
+//  switch (event->button()) {  // get the right array
+//    case Qt::LeftButton:
+//      pos = &LeftButtonPos;
+//      std::cout << "Left Button" << endl;
+//      break;
+//    case Qt::MidButton:
+//      pos = &MiddleButtonPos;
+//      std::cout << "Middle Button" << endl;
+//      break;
+//    case Qt::RightButton:
+//      pos = &RightButtonPos;
+//      std::cout << "Right Button" << endl;
+//      break;
+//    default:
+//      break;
+//  }
+//  if (pos) {    // store the position
+//    pos->setX(event->pos().x());
+//    pos->setY(event->pos().y());
+//    std::cout << "Stored src position is (" << pos->x() << "," << pos->y() << ")." << endl;
+//  } else {
+//    std::cout << "pos is NULL." << endl;
+//  }
+//}
+//
+///** Slot for event of pressed mouse button.
+// * Switch discerns between buttons:
+// * -# Left Button: Rotates the view of the GLMoleculeView, relative to GLMoleculeView::LeftButtonPos.
+// * -# Middle Button: nothing
+// * -# Right Button: Shifts the selected molecule or atom, relative to GLMoleculeView::RightButtonPos.
+// * \param *event structure containing information of the event
+// */
+//void GLMoleculeView::mouseReleaseEvent(QMouseEvent *event)
+//{
+//  std::cout << "MouseReleaseEvent." << endl;
+//  QPoint *srcpos = NULL;
+//  QPoint destpos = event->pos();
+//  int Width = (MultiViewEnabled) ? width/2 : width;
+//  int Height = (MultiViewEnabled) ? height/2 : height;
+//  std::cout << "Received dest position is (" << destpos.x() << "," << destpos.y() << ")." << endl;
+//  switch (event->button()) {  // get the right array
+//    case Qt::LeftButton:  // LeftButton rotates the view
+//      srcpos = &LeftButtonPos;
+//      std::cout << "Left Button" << endl;
+//      if (srcpos) {    // subtract the position and act
+//        std::cout << "Stored src position is (" << srcpos->x() << "," << srcpos->y() << ")." << endl;
+//        destpos -= *srcpos;
+//        std::cout << "Resulting diff position is (" << destpos.x() << "," << destpos.y() << ")." << endl;
+//        std::cout << "Width and Height are " << Width << "," << Height << "." << endl;
+//
+//        int pos = (int)floor((double)srcpos->x()/(double)Width) + ((int)floor((double)srcpos->y()/(double)Height))*2;
+//        if ((MultiViewEnabled) && (pos != 2)) { // means four regions, and we are in a shifting one
+//          // switch between three regions
+//          // decide into which of the four screens the initial click has been made
+//          std::cout << "Position is " << pos << "." << endl;
+//          switch(pos) {
+//            case 0:  // lower left = xz
+//              position[0] += -destpos.y()/100.;
+//              position[2] += destpos.x()/100.;
+//              break;
+//            case 1: // lower right = yz
+//              position[1] += -destpos.y()/100.;
+//              position[2] += -destpos.x()/100.;
+//              break;
+//            case 2:  // upper left = projected
+//              std::cout << "This is impossible: Shifting in the projected region, we should rotate!." << endl;
+//              break;
+//            case 3:  // upper right = xy
+//              position[0] += destpos.x()/100.;
+//              position[1] += -destpos.y()/100.;
+//              break;
+//            default:
+//              std::cout << "click was not in any of the four regions." << endl;
+//              break;
+//          }
+//          updateGL();
+//        } else { // we are in rotation region
+//          QWidget *Parent = parentWidget();
+//          QSlider *sliderX = Parent->findChild<QSlider *>("sliderX");
+//          QSlider *sliderY = Parent->findChild<QSlider *>("sliderY");
+//          std::cout << sliderX << " and " << sliderY << endl;
+//          if (sliderX) {
+//            int xrange = sliderX->maximum() - sliderX->minimum();
+//            double xValue = ((destpos.x() + Width) % Width);
+//            xValue *= (double)xrange/(double)Width;
+//            xValue += sliderX->value();
+//            int xvalue = (int) xValue % xrange;
+//            std::cout << "Setting x to " << xvalue << " within range " << xrange << "." << endl;
+//            setXRotation(xvalue);
+//            sliderX->setValue(xvalue);
+//          } else {
+//            std::cout << "sliderX is NULL." << endl;
+//          }
+//          if (sliderY) {
+//            int yrange = sliderY->maximum() - sliderY->minimum();
+//            double yValue = ((destpos.y() + Height) % Height);
+//            yValue *= (double)yrange/(double)Height;
+//            yValue += sliderY->value();
+//            int yvalue = (int) yValue % yrange;
+//            std::cout << "Setting y to " << yvalue << " within range " << yrange << "." << endl;
+//            setYRotation(yvalue);
+//            sliderY->setValue(yvalue);
+//          } else {
+//            std::cout << "sliderY is NULL." << endl;
+//          }
+//        }
+//      } else {
+//        std::cout << "srcpos is NULL." << endl;
+//      }
+//      break;
+//
+//    case Qt::MidButton: // MiddleButton has no function so far
+//      srcpos = &MiddleButtonPos;
+//      std::cout << "Middle Button" << endl;
+//      if (srcpos) {    // subtract the position and act
+//        QWidget *Parent = parentWidget();
+//        QSlider *sliderZ = Parent->findChild<QSlider *>("sliderZ");
+//        QSlider *sliderScale = Parent->findChild<QSlider *>("sliderScale");
+//        std::cout << sliderZ << " and " << sliderScale << endl;
+//        std::cout << "Stored src position is (" << srcpos->x() << "," << srcpos->y() << ")." << endl;
+//        destpos -= *srcpos;
+//        std::cout << "Resulting diff position is (" << destpos.x() << "," << destpos.y() << ")." << endl;
+//        std::cout << "Width and Height are " << Width << "," << Height << "." << endl;
+//        if (sliderZ) {
+//          int xrange = sliderZ->maximum() - sliderZ->minimum();
+//          double xValue = ((destpos.x() + Width) % Width);
+//          xValue *= (double)xrange/(double)Width;
+//          xValue += sliderZ->value();
+//          int xvalue = (int) xValue % xrange;
+//          std::cout << "Setting x to " << xvalue << " within range " << xrange << "." << endl;
+//          setZRotation(xvalue);
+//          sliderZ->setValue(xvalue);
+//        } else {
+//          std::cout << "sliderZ is NULL." << endl;
+//        }
+//        if (sliderScale) {
+//          int yrange = sliderScale->maximum() - sliderScale->minimum();
+//          double yValue = ((destpos.y() + Height) % Height);
+//          yValue *= (double)yrange/(double)Height;
+//          yValue += sliderScale->value();
+//          int yvalue = (int) yValue % yrange;
+//          std::cout << "Setting y to " << yvalue << " within range " << yrange << "." << endl;
+//          setScale(yvalue);
+//          sliderScale->setValue(yvalue);
+//        } else {
+//          std::cout << "sliderScale is NULL." << endl;
+//        }
+//      } else {
+//        std::cout << "srcpos is NULL." << endl;
+//      }
+//      break;
+//      break;
+//
+//    case Qt::RightButton:  // RightButton moves eitstdher the selected molecule or atom
+//      srcpos = &RightButtonPos;
+//      std::cout << "Right Button" << endl;
+//      if (srcpos) {    // subtract the position and act
+//        std::cout << "Stored src position is (" << srcpos->x() << "," << srcpos->y() << ")." << endl;
+//        destpos -= *srcpos;
+//        std::cout << "Resulting diff position is (" << destpos.x() << "," << destpos.y() << ")." << endl;
+//        std::cout << "Width and Height are " << Width << "," << Height << "." << endl;
+//        if (MultiViewEnabled) {
+//          // which vector to change
+//          Vector SelectedPosition;
+//          const std::vector<atom*> &SelectedAtoms = World::getInstance().getSelectedAtoms();
+//          const std::vector<molecule*> &SelectedMolecules = World::getInstance().getSelectedMolecules();
+//          if (SelectedMolecules.size()) {
+//            if (SelectedAtoms.size())
+//              SelectedPosition = (*SelectedAtoms.begin())->getPosition();
+//            else
+//              SelectedPosition = (*(*SelectedMolecules.begin())->begin())->getPosition();
+//          }
+//          // decide into which of the four screens the initial click has been made
+//          int pos = (int)floor((double)srcpos->x()/(double)Width) + ((int)floor((double)srcpos->y()/(double)Height))*2;
+//          if (!SelectedPosition.IsZero()) {
+//            std::cout << "Position is " << pos << "." << endl;
+//            switch(pos) {
+//              case 0:  // lower left = xz
+//                SelectedPosition[0] += -destpos.y()/100.;
+//                SelectedPosition[2] += destpos.x()/100.;
+//                break;
+//              case 1: // lower right = yz
+//                SelectedPosition[1] += -destpos.y()/100.;
+//                SelectedPosition[2] += -destpos.x()/100.;
+//                break;
+//              case 2:  // upper left = projected
+//                SelectedPosition[0] += destpos.x()/100.;
+//                SelectedPosition[1] += destpos.y()/100.;
+//                SelectedPosition[2] += destpos.y()/100.;
+//                break;
+//              case 3:  // upper right = xy
+//                SelectedPosition[0] += destpos.x()/100.;
+//                SelectedPosition[1] += -destpos.y()/100.;
+//                break;
+//              default:
+//                std::cout << "click was not in any of the four regions." << endl;
+//                break;
+//            }
+//          } else {
+//            std::cout << "Nothing selected." << endl;
+//          }
+//          // update Tables
+//          if (SelectedMolecules.size()) {
+//            isSignaller = true;
+//            if (SelectedAtoms.size())
+//              emit notifyAtomChanged( (*SelectedMolecules.begin()), (*SelectedAtoms.begin()), AtomPosition);
+//            else
+//              emit notifyMoleculeChanged( (*SelectedMolecules.begin()), MoleculePosition );
+//          }
+//          // update graphic
+//          initializeGL();
+//          updateGL();
+//        } else {
+//          cout << "MultiView is not enabled." << endl;
+//        }
+//      } else {
+//        cout << "srcpos is NULL." << endl;
+//      }
+//  break;
+//
+//    default:
+//      break;
+//  }
+//}
+//
+///* ======================================== SLOTS ================================ */
+//
+///** Hear announcement of selected molecule.
+// * \param *mol pointer to selected molecule
+// */
+//void GLMoleculeView::hearMoleculeSelected(molecule *mol)
+//{
+//  if (isSignaller) { // if we emitted the signal, return
+//    isSignaller = false;
+//    return;
+//  }
+//  initializeGL();
+//  updateGL();
+//};
+//
+///** Hear announcement of selected atom.
+// * \param *mol pointer to molecule containing atom
+// * \param *Walker pointer to selected atom
+// */
+//void GLMoleculeView::hearAtomSelected(molecule *mol, atom *Walker)
+//{
+//  if (isSignaller) { // if we emitted the signal, return
+//    isSignaller = false;
+//    return;
+//  }
+//  initializeGL();
+//  updateGL();
+//};
+//
+///** Hear announcement of changed molecule.
+// * \param *mol pointer to changed molecule
+// * \param type of change
+// */
+//void GLMoleculeView::hearMoleculeChanged(molecule *mol, enum ChangesinMolecule type)
+//{
+//  if (isSignaller) { // if we emitted the signal, return
+//    isSignaller = false;
+//    return;
+//  }
+//  initializeGL();
+//  updateGL();
+//};
+//
+///** Hear announcement of changed atom.
+// * \param *mol pointer to molecule containing atom
+// * \param *Walker pointer to changed atom
+// * \param type type of change
+// */
+//void GLMoleculeView::hearAtomChanged(molecule *mol, atom *Walker, enum ChangesinAtom type)
+//{
+//  if (isSignaller) { // if we emitted the signal, return
+//    isSignaller = false;
+//    return;
+//  }
+//  initializeGL();
+//  updateGL();
+//};
+//
+///** Hear announcement of changed element.
+// * \param *Runner pointer to changed element
+// * \param type of change
+// */
+//void GLMoleculeView::hearElementChanged(element *Runner, enum ChangesinElement type)
+//{
+//  if (isSignaller) { // if we emitted the signal, return
+//    isSignaller = false;
+//    return;
+//  }
+//  switch(type) {
+//    default:
+//    case ElementName:
+//    case ElementSymbol:
+//    case ElementMass:
+//    case ElementValence:
+//    case ElementZ:
+//      break;
+//    case ElementCovalent:
+//    case ElementVanderWaals:
+//      initializeGL();
+//      updateGL();
+//      break;
+//  }
+//};
+//
+///** Hear announcement of added molecule.
+// * \param *mol pointer to added molecule
+// */
+//void GLMoleculeView::hearMoleculeAdded(molecule *mol)
+//{
+//  if (isSignaller) { // if we emitted the signal, return
+//    isSignaller = false;
+//    return;
+//  }
+//  initializeGL();
+//  updateGL();
+//};
+//
+///** Hear announcement of added atom.
+// * \param *mol pointer to molecule containing atom
+// * \param *Walker pointer to added atom
+// */
+//void GLMoleculeView::hearAtomAdded(molecule *mol, atom *Walker)
+//{
+//  if (isSignaller) { // if we emitted the signal, return
+//    isSignaller = false;
+//    return;
+//  }
+//  initializeGL();
+//  updateGL();
+//};
+//
+///** Hear announcement of removed molecule.
+// * \param *mol pointer to removed molecule
+// */
+//void GLMoleculeView::hearMoleculeRemoved(molecule *mol)
+//{
+//  if (isSignaller) { // if we emitted the signal, return
+//    isSignaller = false;
+//    return;
+//  }
+//  initializeGL();
+//  updateGL();
+//};
+//
+///** Hear announcement of removed atom.
+// * \param *mol pointer to molecule containing atom
+// * \param *Walker pointer to removed atom
+// */
+//void GLMoleculeView::hearAtomRemoved(molecule *mol, atom *Walker)
+//{
+//  if (isSignaller) { // if we emitted the signal, return
+//    isSignaller = false;
+//    return;
+//  }
+//  initializeGL();
+//  updateGL();
+//};
+//
+//void GLMoleculeView::update(Observable *publisher)
+//{
+//  initializeGL();
+//  updateGL();
+//}
+//
+///**
+// * This method is called when a special named change
+// * of the Observable occured
+// */
+//void GLMoleculeView::recieveNotification(Observable *publisher, Notification_ptr notification)
+//{
+//  initializeGL();
+//  updateGL();
+//}
+//
+///**
+// * This method is called when the observed object is destroyed.
+// */
+//void GLMoleculeView::subjectKilled(Observable *publisher)
+//{
+//
+//}
+//
+//
+//// new stuff
+//
+///** Returns the ref to the Material for element No \a from the map.
+// *
+// * \note We create a new one if the element is missing.
+// *
+// * @param no element no
+// * @return ref to QGLMaterial
+// */
+//QGLMaterial* GLMoleculeView::getMaterial(size_t no)
+//{
+//  if (ElementNoMaterialMap.find(no) != ElementNoMaterialMap.end()){
+//    // get present one
+//
+//  } else {
+//    ASSERT( (no >= 0) && (no < MAX_ELEMENTS),
+//        "GLMoleculeView::getMaterial() - Element no "+toString(no)+" is invalid.");
+//    // create new one
+//    LOG(1, "Creating new material for element "+toString(no)+".");
+//    QGLMaterial *newmaterial = new QGLMaterial(this);
+//    periodentafel *periode = World::getInstance().getPeriode();
+//    element *desiredelement = periode->FindElement(no);
+//    ASSERT(desiredelement != NULL,
+//        "GLMoleculeView::getMaterial() - desired element "+toString(no)+" not present in periodentafel.");
+//    const unsigned char* color = desiredelement->getColor();
+//    newmaterial->setAmbientColor( QColor(color[0], color[1], color[2]) );
+//    newmaterial->setSpecularColor( QColor(60, 60, 60) );
+//    newmaterial->setShininess( QColor(128) );
+//    ElementNoMaterialMap.insert( no, newmaterial);
+//  }
+//}
+//
+//QGLSceneNode* GLMoleculeView::getAtom(size_t no)
+//{
+//  // first some sensibility checks
+//  ASSERT(World::getInstance().getAtom(AtomById(no)) != NULL,
+//      "GLMoleculeView::getAtom() - desired atom "
+//      +toString(no)+" not present in the World.");
+//  ASSERT(AtomsinSceneMap.find(no) != AtomsinSceneMap.end(),
+//      "GLMoleculeView::getAtom() - desired atom "
+//      +toString(no)+" not present in the AtomsinSceneMap.");
+//
+//  return AtomsinSceneMap[no];
+//}
+//
+//QGLSceneNode* GLMoleculeView::getBond(size_t leftno, size_t rightno)
+//{
+//  // first some sensibility checks
+//  ASSERT(World::getInstance().getAtom(AtomById(leftno)) != NULL,
+//      "GLMoleculeView::getAtom() - desired atom "
+//      +toString(leftno)+" of bond not present in the World.");
+//  ASSERT(World::getInstance().getAtom(AtomById(rightno)) != NULL,
+//      "GLMoleculeView::getAtom() - desired atom "
+//      +toString(rightno)+" of bond not present in the World.");
+//  ASSERT(AtomsinSceneMap.find(leftno) != AtomsinSceneMap.end(),
+//      "GLMoleculeView::getAtom() - desired atom "
+//      +toString(leftno)+" of bond not present in the AtomsinSceneMap.");
+//  ASSERT(AtomsinSceneMap.find(rightno) != AtomsinSceneMap.end(),
+//      "GLMoleculeView::getAtom() - desired atom "
+//      +toString(rightno)+" of bond not present in the AtomsinSceneMap.");
+//  ASSERT(leftno == rightno,
+//      "GLMoleculeView::getAtom() - bond must not be between the same atom: "
+//      +toString(leftno)+" == "+toString(rightno)+".");
+//
+//  // then return with smaller index first
+//  if (leftno > rightno)
+//    return AtomsinSceneMap[ make_pair(rightno, leftno) ];
+//  else
+//    return AtomsinSceneMap[ make_pair(leftno, rightno) ];
+//}
+//
Index: src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp
===================================================================
--- src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,190 @@
+/*
+ * GLWorldView.hpp
+ *
+ *  Created on: Auf 11, 2010
+ *      Author: heber
+ */
+
+#ifndef GLWORLDVIEW_HPP_
+#define GLWORLDVIEW_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "qglview.h"
+
+#include "CodePatterns/Observer.hpp"
+
+#include "World.hpp"
+
+class QKeyEvent;
+class GLWorldScene;
+class QGLPainter;
+
+/** This class is the view on the 3D representation of the World, i.e. the whole
+ * of all molecules (consisting of atoms).
+ *
+ */
+class GLWorldView : public QGLView, public Observer
+{
+  Q_OBJECT
+public:
+  GLWorldView(QWidget *parent=0);
+  virtual ~GLWorldView();
+
+  // Observer functions
+  void update(Observable *publisher);
+  void subjectKilled(Observable *publisher);
+  void recieveNotification(Observable *publisher, Notification_ptr notification);
+
+public slots:
+  void changeSignalled();
+
+signals:
+  void changed();
+  void atomInserted(const atom *_atom);
+  void atomRemoved(const atom *_atom);
+
+protected:
+  void initializeGL(QGLPainter *painter);
+  void paintGL(QGLPainter *painter);
+  void keyPressEvent(QKeyEvent *e);
+
+private:
+  GLWorldScene *worldscene;
+
+  bool changesPresent;
+};
+
+
+
+//#include "CodePatterns/Observer.hpp"
+//#include "LinearAlgebra/Vector.hpp"
+//#include "changetypes.hpp"
+//
+//class atom;
+//class element;
+//class molecule;
+//
+//class GLMoleculeView : public QGLWidget, public Observer
+//{
+//    Q_OBJECT
+//
+//public:
+//
+//    GLMoleculeView( QWidget* parent);
+//    ~GLMoleculeView();
+//
+//public slots:
+//
+//    void    setXRotation( int degrees );
+//    void    setYRotation( int degrees );
+//    void    setZRotation( int degrees );
+//    void    setScale( int distance );
+//    void    setLightPosition( int *light );
+//    void    setLightDiffuse( int *light );
+//    void    setLightAmbient( int *light );
+//    void    createDialogLight();
+//    void    toggleMultiViewEnabled();
+//
+//    void    init( QLabel *ptr );
+//    void    initCoordinates(QLabel *ptr);
+//    void    createView();
+//    void    hearMoleculeSelected(molecule *mol);
+//    void    hearAtomSelected(molecule *mol, atom *Walker);
+//    void    hearMoleculeChanged(molecule *mol, enum ChangesinMolecule type);
+//    void    hearAtomChanged(molecule *mol, atom *Walker, enum ChangesinAtom type);
+//    void    hearElementChanged(element *Runner, enum ChangesinElement type);
+//    void    hearMoleculeAdded(molecule *mol);
+//    void    hearAtomAdded(molecule *mol, atom *Walker);
+//    void    hearMoleculeRemoved(molecule *mol);
+//    void    hearAtomRemoved(molecule *mol, atom *Walker);
+//
+//signals:
+//    void    notifyMoleculeSelected( molecule *mol );
+//    void    notifyAtomSelected( molecule *mol, atom *Walker );
+//    void    notifyMoleculeChanged( molecule *mol, enum ChangesinMolecule type );
+//    void    notifyAtomChanged( molecule *mol, atom *Walker, enum ChangesinAtom type );
+//    void    notifyElementChanged( element *Runner, enum ChangesinElement type );
+//    void    notifyMoleculeAdded( molecule *mol);
+//    void    notifyElementAdded( element *Runner);
+//    void    notifyAtomAdded( molecule *mol, atom *Walker );
+//    void    notifyMoleculeRemoved( molecule *mol );
+//    void    notifyAtomRemoved( molecule *mol, atom *Walker );
+//
+//protected:
+//
+//    void    initializeGL();
+//    void    paintGL();
+//    void    resizeGL( int w, int h );
+//    void    makeSphere(const Vector &x, double radius, const unsigned char color[3]);
+//    void    makeCylinder(const Vector &x, const Vector &y, double radius, double height, const unsigned char color[3]);
+//    void mousePressEvent(QMouseEvent* event);
+//    void mouseReleaseEvent(QMouseEvent* event);
+//
+//public:
+//
+//    /** Update function as we are an Observer.
+//     *
+//     * @param publisher ref to Observable
+//     */
+//    void update(Observable *publisher);
+//
+//    /**
+//     * This method is called when a special named change
+//     * of the Observable occured
+//     */
+//    void recieveNotification(Observable *publisher, Notification_ptr notification);
+//
+//    /**
+//     * This method is called when the observed object is destroyed.
+//     */
+//    void subjectKilled(Observable *publisher);
+//
+//
+//private:
+//
+//    typedef std::map< size_t, node > AtomNodeMap;
+//    typedef std::map< std::pair< size_t, size_t> , node > BondNodeMap;
+//    typedef std::map< size_t, QGLMaterial *> ElementMaterialMap;
+//
+//    ElementMaterialMap ElementNoMaterialMap;
+//    AtomNodeMap AtomsinSceneMap;
+//    BondNodeMap BondsinSceneMap;
+//
+//    QGLMaterial* getMaterial(size_t);
+//    QGLSceneNode* getAtom(size_t);
+//    QGLSceneNode* getBond(size_t, size_t);
+//
+//    // old stuff
+//
+//    GLuint object;  // call list for the scene to be rendered
+//    GLfloat xRot, yRot, zRot, scale;  // rotation angles and scaling (zoom)
+//    Vector position;  //!< position of observer
+//    Vector view;      //!< point along line of view
+//    Vector top;       //!< giving upwards direction
+//    Vector X,Y,Z;     //!< vectors defining the coordinate system
+//    int width;        //!< width of window
+//    int height;       //!< height of window
+//
+//  QLabel *StatusBar;  //!< pointer to status bar for messages
+//  QLabel *CoordinatesBar; //!< pointer to coordinates bar for view port
+//
+//  GLfloat LightPosition[4];        //!< Light Position
+//  GLfloat LightDiffuse[4];         //!< Diffuse Light Values
+//  GLfloat LightAmbient[4];        //!< Ambient Light Values
+//
+//  QPoint LeftButtonPos;     //!< mouse position on mousePressEvent for LeftButton
+//  QPoint MiddleButtonPos;   //!< mouse position on mousePressEvent for MidButton
+//  QPoint RightButtonPos;    //!< mouse position on mousePressEvent for RightButton
+//
+//  unsigned char SelectionColor[3] ; //!< highlight color
+//
+//  bool isSignaller;
+//
+//  bool MultiViewEnabled;    //!< if true, split screen into four parts with additional xy,xz,yz views
+//};
+
+#endif /* GLWORLDVIEW_HPP_ */
Index: src/UIElements/Views/Qt4/QtStatusBar.cpp
===================================================================
--- src/UIElements/Views/Qt4/QtStatusBar.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Views/Qt4/QtStatusBar.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -33,4 +33,5 @@
 #define PLURAL_S(v) (((v)==1)?"":"s")
 
+using namespace MoleCuilder;
 
 QtStatusBar::QtStatusBar(QWidget *_parent) :
Index: src/UIElements/Views/Qt4/QtStatusBar.hpp
===================================================================
--- src/UIElements/Views/Qt4/QtStatusBar.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Views/Qt4/QtStatusBar.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -24,6 +24,9 @@
 class QLabel;
 class QProgressBar;
-class Process;
 class QBoxLayout;
+
+namespace MoleCuilder {
+  class Process;
+}
 
 class QtStatusBar : public QStatusBar, public Observer
@@ -48,5 +51,5 @@
 private:
   void redrawStatus();
-  void redrawProcess(Process *proc);
+  void redrawProcess(MoleCuilder::Process *proc);
 
   int atomCount;
@@ -55,6 +58,6 @@
   QLabel *statusLabel;
   QWidget *parent;
-  std::map<Process*,progressIndicator*> progressBars;
-  Process* activeProcess;
+  std::map<MoleCuilder::Process*,progressIndicator*> progressBars;
+  MoleCuilder::Process* activeProcess;
 };
 
Index: src/UIElements/Views/Qt4/QtWorldView.cpp
===================================================================
--- src/UIElements/Views/Qt4/QtWorldView.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Views/Qt4/QtWorldView.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -46,4 +46,5 @@
   for(int i=0; i<COLUMNCOUNT;++i) {
     QTableWidgetItem *heading = new QTableWidgetItem();
+    std::cout << "Creating heading item " << heading << "." << std::endl;
     heading->setText(QString(COLUMNNAMES[i]));
     setHorizontalHeaderItem(i,heading);
@@ -76,4 +77,5 @@
     const int index = (*iter)->IndexNr;
     QTableWidgetItem *indexWidget = new QTableWidgetItem();
+    //std::cout << "Creating index item " << indexWidget << "." << std::endl;
     indexWidget->setText(QString::number(index));
     indexWidget->setData(Qt::UserRole,QVariant(index));
@@ -82,4 +84,5 @@
     const string name = (*iter)->getName();
     QTableWidgetItem *nameWidget = new QTableWidgetItem();
+    //std::cout << "Creating name item " << nameWidget << " at " << i << "," << NAME << "." << std::endl;
     nameWidget->setText(QString(name.c_str()));
     setItem(i,NAME,nameWidget);
@@ -87,13 +90,15 @@
     const int atomCount = (*iter)->getAtomCount();
     QTableWidgetItem *countWidget= new QTableWidgetItem();
+    //std::cout << "Creating count item " << countWidget << " at " << i << "," << ATOMCOUNT << "." << std::endl;
     countWidget->setText(QString::number(atomCount));
     countWidget->setFlags(Qt::ItemIsSelectable | Qt::ItemIsUserCheckable | Qt::ItemIsEnabled);
-    setItem(i,ATOMS,countWidget);
+    setItem(i,ATOMCOUNT,countWidget);
 
     const Formula formula = (*iter)->getFormula();
     QTableWidgetItem *formulaWidget= new QTableWidgetItem();
+    //std::cout << "Creating formula item " << formulaWidget << " at " << i << "," << FORMULA << "." << std::endl;
     formulaWidget->setText(QString(formula.toString().c_str()));
     formulaWidget->setFlags(Qt::ItemIsSelectable | Qt::ItemIsUserCheckable | Qt::ItemIsEnabled);
-    setItem(i,ATOMS,formulaWidget);
+    setItem(i,FORMULA,formulaWidget);
 
     molSelection[i]=nameWidget->isSelected();
@@ -118,6 +123,8 @@
 
 void QtWorldView::cellSelected(int row, int column){
+  //std::cout << "Selection in (" << row << "," << column << "): " << item(row,column) << std::endl;
   bool state = item(row,column)->isSelected();
   for(int i = 0; i<COLUMNCOUNT; i++){
+    //std::cout << "Setting " << i << "-th item " << item(row,i) << " in row " << row << " to state selected." << std::endl;
     item(row,i)->setSelected(state);
   }
Index: src/UIElements/Views/Qt4/QtWorldView.hpp
===================================================================
--- src/UIElements/Views/Qt4/QtWorldView.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/UIElements/Views/Qt4/QtWorldView.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -34,5 +34,5 @@
 
   static const int COLUMNCOUNT;
-  enum {NAME,ATOMS,FORMULA,COLUMNTYPES_MAX} COLUMNTYPES;
+  enum {NAME,ATOMCOUNT,FORMULA,COLUMNTYPES_MAX} COLUMNTYPES;
   static const char *COLUMNNAMES[];
 
Index: src/UIElements/Views/Qt4/changeposition.ui
===================================================================
--- src/UIElements/Views/Qt4/changeposition.ui	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Views/Qt4/changeposition.ui	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,149 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<ui version="4.0">
+ <class>PositionDialog</class>
+ <widget class="QDialog" name="PositionDialog">
+  <property name="geometry">
+   <rect>
+    <x>0</x>
+    <y>0</y>
+    <width>511</width>
+    <height>282</height>
+   </rect>
+  </property>
+  <property name="windowTitle">
+   <string>Change position</string>
+  </property>
+  <property name="sizeGripEnabled">
+   <bool>true</bool>
+  </property>
+  <layout class="QVBoxLayout">
+   <item>
+    <layout class="QHBoxLayout">
+     <item>
+      <widget class="QLabel" name="XLabel">
+       <property name="text">
+        <string>X</string>
+       </property>
+       <property name="wordWrap">
+        <bool>false</bool>
+       </property>
+      </widget>
+     </item>
+     <item>
+      <widget class="QLineEdit" name="XPos"/>
+     </item>
+    </layout>
+   </item>
+   <item>
+    <layout class="QHBoxLayout">
+     <item>
+      <widget class="QLabel" name="YLabel">
+       <property name="text">
+        <string>Y</string>
+       </property>
+       <property name="wordWrap">
+        <bool>false</bool>
+       </property>
+      </widget>
+     </item>
+     <item>
+      <widget class="QLineEdit" name="YPos"/>
+     </item>
+    </layout>
+   </item>
+   <item>
+    <layout class="QHBoxLayout">
+     <item>
+      <widget class="QLabel" name="ZLabel">
+       <property name="text">
+        <string>Z</string>
+       </property>
+       <property name="wordWrap">
+        <bool>false</bool>
+       </property>
+      </widget>
+     </item>
+     <item>
+      <widget class="QLineEdit" name="ZPos"/>
+     </item>
+    </layout>
+   </item>
+   <item>
+    <layout class="QHBoxLayout">
+     <property name="spacing">
+      <number>6</number>
+     </property>
+     <property name="margin">
+      <number>0</number>
+     </property>
+     <item>
+      <widget class="QPushButton" name="buttonOk">
+       <property name="text">
+        <string>&amp;OK</string>
+       </property>
+       <property name="shortcut">
+        <string/>
+       </property>
+       <property name="autoDefault">
+        <bool>true</bool>
+       </property>
+       <property name="default">
+        <bool>true</bool>
+       </property>
+      </widget>
+     </item>
+     <item>
+      <widget class="QPushButton" name="buttonCancel">
+       <property name="text">
+        <string>&amp;Cancel</string>
+       </property>
+       <property name="shortcut">
+        <string/>
+       </property>
+       <property name="autoDefault">
+        <bool>true</bool>
+       </property>
+      </widget>
+     </item>
+    </layout>
+   </item>
+  </layout>
+ </widget>
+ <layoutdefault spacing="6" margin="11"/>
+ <pixmapfunction>qPixmapFromMimeSource</pixmapfunction>
+ <resources/>
+ <connections>
+  <connection>
+   <sender>buttonOk</sender>
+   <signal>clicked()</signal>
+   <receiver>PositionDialog</receiver>
+   <slot>accept()</slot>
+   <hints>
+    <hint type="sourcelabel">
+     <x>20</x>
+     <y>20</y>
+    </hint>
+    <hint type="destinationlabel">
+     <x>20</x>
+     <y>20</y>
+    </hint>
+   </hints>
+  </connection>
+  <connection>
+   <sender>buttonCancel</sender>
+   <signal>clicked()</signal>
+   <receiver>PositionDialog</receiver>
+   <slot>reject()</slot>
+   <hints>
+    <hint type="sourcelabel">
+     <x>20</x>
+     <y>20</y>
+    </hint>
+    <hint type="destinationlabel">
+     <x>20</x>
+     <y>20</y>
+    </hint>
+   </hints>
+  </connection>
+ </connections>
+</ui>
Index: src/UIElements/Views/Qt4/dialoglight.ui
===================================================================
--- src/UIElements/Views/Qt4/dialoglight.ui	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Views/Qt4/dialoglight.ui	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,275 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<ui version="4.0">
+ <class>DialogLight</class>
+ <widget class="QDialog" name="DialogLight">
+  <property name="enabled">
+   <bool>true</bool>
+  </property>
+  <property name="geometry">
+   <rect>
+    <x>0</x>
+    <y>0</y>
+    <width>624</width>
+    <height>157</height>
+   </rect>
+  </property>
+  <property name="focusPolicy">
+   <enum>Qt::ClickFocus</enum>
+  </property>
+  <property name="windowTitle">
+   <string>Light configuration</string>
+  </property>
+  <property name="modal">
+   <bool>true</bool>
+  </property>
+  <layout class="QVBoxLayout">
+   <item>
+    <layout class="QVBoxLayout">
+     <item>
+      <layout class="QGridLayout">
+       <item row="0" column="0">
+        <widget class="QLabel" name="LightPosition">
+         <property name="enabled">
+          <bool>true</bool>
+         </property>
+         <property name="text">
+          <string>Light position</string>
+         </property>
+         <property name="wordWrap">
+          <bool>false</bool>
+         </property>
+        </widget>
+       </item>
+       <item row="0" column="2">
+        <widget class="QLineEdit" name="LightPositionY">
+         <property name="text">
+          <string>Y</string>
+         </property>
+        </widget>
+       </item>
+       <item row="1" column="2">
+        <widget class="QLineEdit" name="LightDiffuseY">
+         <property name="text">
+          <string>Y</string>
+         </property>
+        </widget>
+       </item>
+       <item row="2" column="0">
+        <widget class="QLabel" name="LightAmbient">
+         <property name="text">
+          <string>Ambient light</string>
+         </property>
+         <property name="wordWrap">
+          <bool>false</bool>
+         </property>
+        </widget>
+       </item>
+       <item row="1" column="3">
+        <widget class="QLineEdit" name="LightDiffuseZ">
+         <property name="text">
+          <string>Z</string>
+         </property>
+        </widget>
+       </item>
+       <item row="2" column="4">
+        <spacer name="spacer2_3">
+         <property name="orientation">
+          <enum>Qt::Horizontal</enum>
+         </property>
+         <property name="sizeType">
+          <enum>QSizePolicy::Expanding</enum>
+         </property>
+         <property name="sizeHint" stdset="0">
+          <size>
+           <width>61</width>
+           <height>20</height>
+          </size>
+         </property>
+        </spacer>
+       </item>
+       <item row="2" column="2">
+        <widget class="QLineEdit" name="LightAmbientY">
+         <property name="text">
+          <string>Y</string>
+         </property>
+        </widget>
+       </item>
+       <item row="2" column="5">
+        <widget class="QLineEdit" name="LightAmbientW">
+         <property name="text">
+          <string>w</string>
+         </property>
+        </widget>
+       </item>
+       <item row="0" column="3">
+        <widget class="QLineEdit" name="LightPositionZ">
+         <property name="text">
+          <string>Z</string>
+         </property>
+        </widget>
+       </item>
+       <item row="0" column="5">
+        <widget class="QLineEdit" name="LightPositionW">
+         <property name="text">
+          <string>w</string>
+         </property>
+        </widget>
+       </item>
+       <item row="0" column="1">
+        <widget class="QLineEdit" name="LightPositionX">
+         <property name="enabled">
+          <bool>true</bool>
+         </property>
+         <property name="text">
+          <string>X</string>
+         </property>
+        </widget>
+       </item>
+       <item row="0" column="4">
+        <spacer name="spacer2">
+         <property name="orientation">
+          <enum>Qt::Horizontal</enum>
+         </property>
+         <property name="sizeType">
+          <enum>QSizePolicy::Expanding</enum>
+         </property>
+         <property name="sizeHint" stdset="0">
+          <size>
+           <width>61</width>
+           <height>20</height>
+          </size>
+         </property>
+        </spacer>
+       </item>
+       <item row="1" column="5">
+        <widget class="QLineEdit" name="LightDiffuseW">
+         <property name="text">
+          <string>w</string>
+         </property>
+        </widget>
+       </item>
+       <item row="1" column="1">
+        <widget class="QLineEdit" name="LightDiffuseX">
+         <property name="text">
+          <string>X</string>
+         </property>
+        </widget>
+       </item>
+       <item row="2" column="3">
+        <widget class="QLineEdit" name="LightAmbientZ">
+         <property name="text">
+          <string>Z</string>
+         </property>
+        </widget>
+       </item>
+       <item row="2" column="1">
+        <widget class="QLineEdit" name="LightAmbientX">
+         <property name="text">
+          <string>X</string>
+         </property>
+        </widget>
+       </item>
+       <item row="1" column="4">
+        <spacer name="spacer2_2">
+         <property name="orientation">
+          <enum>Qt::Horizontal</enum>
+         </property>
+         <property name="sizeType">
+          <enum>QSizePolicy::Expanding</enum>
+         </property>
+         <property name="sizeHint" stdset="0">
+          <size>
+           <width>61</width>
+           <height>20</height>
+          </size>
+         </property>
+        </spacer>
+       </item>
+       <item row="1" column="0">
+        <widget class="QLabel" name="LightDiffuse">
+         <property name="text">
+          <string>Diffuse light</string>
+         </property>
+         <property name="wordWrap">
+          <bool>false</bool>
+         </property>
+        </widget>
+       </item>
+      </layout>
+     </item>
+     <item>
+      <layout class="QHBoxLayout">
+       <item>
+        <widget class="QPushButton" name="ButtonCancel">
+         <property name="text">
+          <string>Cancel</string>
+         </property>
+        </widget>
+       </item>
+       <item>
+        <spacer name="spacer5">
+         <property name="orientation">
+          <enum>Qt::Horizontal</enum>
+         </property>
+         <property name="sizeType">
+          <enum>QSizePolicy::Expanding</enum>
+         </property>
+         <property name="sizeHint" stdset="0">
+          <size>
+           <width>361</width>
+           <height>20</height>
+          </size>
+         </property>
+        </spacer>
+       </item>
+       <item>
+        <widget class="QPushButton" name="ButtonOK">
+         <property name="text">
+          <string>Ok</string>
+         </property>
+        </widget>
+       </item>
+      </layout>
+     </item>
+    </layout>
+   </item>
+  </layout>
+ </widget>
+ <layoutdefault spacing="6" margin="11"/>
+ <pixmapfunction>qPixmapFromMimeSource</pixmapfunction>
+ <resources/>
+ <connections>
+  <connection>
+   <sender>ButtonOK</sender>
+   <signal>clicked()</signal>
+   <receiver>DialogLight</receiver>
+   <slot>accept()</slot>
+   <hints>
+    <hint type="sourcelabel">
+     <x>20</x>
+     <y>20</y>
+    </hint>
+    <hint type="destinationlabel">
+     <x>20</x>
+     <y>20</y>
+    </hint>
+   </hints>
+  </connection>
+  <connection>
+   <sender>ButtonCancel</sender>
+   <signal>clicked()</signal>
+   <receiver>DialogLight</receiver>
+   <slot>reject()</slot>
+   <hints>
+    <hint type="sourcelabel">
+     <x>20</x>
+     <y>20</y>
+    </hint>
+    <hint type="destinationlabel">
+     <x>20</x>
+     <y>20</y>
+    </hint>
+   </hints>
+  </connection>
+ </connections>
+</ui>
Index: src/UIElements/Views/Qt4/dialoglight.ui.h
===================================================================
--- src/UIElements/Views/Qt4/dialoglight.ui.h	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/UIElements/Views/Qt4/dialoglight.ui.h	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,17 @@
+/****************************************************************************
+** ui.h extension file, included from the uic-generated form implementation.
+**
+** If you want to add, delete, or rename functions or slots, use
+** Qt Designer to update this file, preserving your code.
+**
+** You should not define a constructor or destructor in this file.
+** Instead, write your code in functions called init() and destroy().
+** These will automatically be called by the form's constructor and
+** destructor.
+*****************************************************************************/
+
+
+void DialogLight::accept()
+{
+    QDialog::accept();
+}
Index: src/World.cpp
===================================================================
--- src/World.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/World.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -40,5 +40,5 @@
 #include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "molecule.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 #include "ThermoStatContainer.hpp"
 #include "WorldTime.hpp"
@@ -47,8 +47,14 @@
 #include "CodePatterns/ObservedContainer_impl.hpp"
 
-using namespace std;
+using namespace MoleCuilder;
 
 const unsigned int MAX_POOL_FRAGMENTATION=20;
 const unsigned int MAX_FRAGMENTATION_SKIPS=100;
+
+/******************************* Notifications ************************/
+
+
+atom* World::_lastchangedatom = NULL;
+molecule* World::_lastchangedmol = NULL;
 
 /******************************* getter and setter ************************/
@@ -173,4 +179,6 @@
   molecules[mol->getId()] = mol;
   mol->signOn(this);
+  _lastchangedmol = mol;
+  NOTIFY(MoleculeInserted);
   return mol;
 }
@@ -183,8 +191,15 @@
 
 void World::destroyMolecule(moleculeId_t id){
-  OBSERVE;
   molecule *mol = molecules[id];
   ASSERT(mol,"Molecule id that was meant to be destroyed did not exist");
+  // give notice about immediate removal
+  {
+    OBSERVE;
+    _lastchangedmol = mol;
+    NOTIFY(MoleculeRemoved);
+  }
   DeleteMolecule(mol);
+  if (isMoleculeSelected(id))
+    selectedMolecules.erase(id);
   molecules.erase(id);
   releaseMoleculeId(id);
@@ -199,4 +214,6 @@
   // store the atom by ID
   atoms[res->getId()] = res;
+  _lastchangedatom = res;
+  NOTIFY(AtomInserted);
   return res;
 }
@@ -213,5 +230,4 @@
 
 void World::destroyAtom(atom* atom){
-  OBSERVE;
   int id = atom->getId();
   destroyAtom(id);
@@ -219,8 +235,15 @@
 
 void World::destroyAtom(atomId_t id) {
-  OBSERVE;
   atom *atom = atoms[id];
   ASSERT(atom,"Atom ID that was meant to be destroyed did not exist");
+  // give notice about immediate removal
+  {
+    OBSERVE;
+    _lastchangedatom = atom;
+    NOTIFY(AtomRemoved);
+  }
   DeleteAtom(atom);
+  if (isAtomSelected(id))
+    selectedAtoms.erase(id);
   atoms.erase(id);
   releaseAtomId(id);
@@ -630,5 +653,9 @@
 
 bool World::isSelected(const atom *_atom) const {
-  return selectedAtoms.find(_atom->getId()) != selectedAtoms.end();
+  return isAtomSelected(_atom->getId());
+}
+
+bool World::isAtomSelected(const atomId_t no) const {
+  return selectedAtoms.find(no) != selectedAtoms.end();
 }
 
@@ -720,5 +747,9 @@
 
 bool World::isSelected(const molecule *_mol) const {
-  return selectedMolecules.find(_mol->getId()) != selectedMolecules.end();
+  return isMoleculeSelected(_mol->getId());
+}
+
+bool World::isMoleculeSelected(const moleculeId_t no) const {
+  return selectedMolecules.find(no) != selectedMolecules.end();
 }
 
@@ -741,4 +772,12 @@
 }
 
+World::AtomSelectionConstIterator World::beginAtomSelection() const{
+  return selectedAtoms.begin();
+}
+
+World::AtomSelectionConstIterator World::endAtomSelection() const{
+  return selectedAtoms.end();
+}
+
 
 World::MoleculeSelectionIterator World::beginMoleculeSelection(){
@@ -747,4 +786,12 @@
 
 World::MoleculeSelectionIterator World::endMoleculeSelection(){
+  return selectedMolecules.end();
+}
+
+World::MoleculeSelectionConstIterator World::beginMoleculeSelection() const{
+  return selectedMolecules.begin();
+}
+
+World::MoleculeSelectionConstIterator World::endMoleculeSelection() const{
   return selectedMolecules.end();
 }
@@ -755,5 +802,5 @@
     Observable("World"),
     BG(new BondGraph(true)),  // assume Angstroem for the moment
-    periode(new periodentafel),
+    periode(new periodentafel(true)),
     configuration(new config),
     Thermostats(new ThermoStatContainer),
@@ -778,4 +825,7 @@
   cell_size->setM(domain);
   defaultName = "none";
+  NotificationChannels = new Channels(this);
+  for (size_t type = 0; type < (size_t)NotificationType_MAX; ++type)
+    NotificationChannels->addChannel(type);
   molecules_deprecated->signOn(this);
 }
@@ -796,4 +846,8 @@
   }
   atoms.clear();
+
+  // empty notifications
+  delete NotificationChannels;
+
   delete BG;
   delete periode;
Index: src/World.hpp
===================================================================
--- src/World.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/World.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -37,9 +37,7 @@
 class AtomDescriptor;
 class AtomDescriptor_impl;
-template<typename T> class AtomsCalculation;
 class BondGraph;
 class Box;
 class config;
-class ManipulateAtomsProcess;
 class RealSpaceMatrix;
 class molecule;
@@ -50,8 +48,20 @@
 class ThermoStatContainer;
 
+namespace MoleCuilder {
+  class ManipulateAtomsProcess;
+  template<typename T> class AtomsCalculation;
+}
 
 /****************************************** forward declarations *****************************/
 
 /********************************************** Class World *******************************/
+
+namespace detail {
+  template <class T> const T* lastChanged()
+  {
+    ASSERT(0, "detail::lastChanged() - only specializations may be used.");
+    return NULL;
+  }
+}
 
 class World : public Singleton<World>, public Observable
@@ -71,6 +81,6 @@
 
 // Actions, calculations etc associated with the World
-friend class ManipulateAtomsProcess;
-template<typename> friend class AtomsCalculation;
+friend class MoleCuilder::ManipulateAtomsProcess;
+template<typename> friend class MoleCuilder::AtomsCalculation;
 public:
   // some typedefs for the CONSTRUCT_... macros (no "," allows in a single parameter name)
@@ -84,5 +94,22 @@
   typedef ATOMSET(std::vector) AtomComposite;
 
-  /***** getter and setter *****/
+    /******* Notifications *******/
+
+  //!> enumeration of present notification types
+  enum NotificationType {
+    AtomInserted,
+    AtomRemoved,
+    AtomChanged,
+    MoleculeInserted,
+    MoleculeRemoved,
+    MoleculeChanged,
+    NotificationType_MAX
+  };
+
+  //>! access to last changed element (atom or molecule)
+  template <class T> const T* lastChanged() const
+  { return detail::lastChanged<T>(); }
+
+    /***** getter and setter *****/
   // reference to pointer is used for legacy reason... reference will be removed latter to keep encapsulation of World object
   /**
@@ -106,4 +133,11 @@
    */
   config *&getConfig();
+
+  /** Returns a notification_ptr for a specific type.
+   *
+   * @param type request type
+   * @return reference to instance
+   */
+  Notification_ptr getNotification(enum NotificationType type) const;
 
   /**
@@ -124,6 +158,6 @@
    * menus, be kept around for later use etc.
    */
-  template<typename T> AtomsCalculation<T>* calcOnAtoms(boost::function<T(atom*)>,const ActionTraits &_trait,AtomDescriptor);
-  template<typename T> AtomsCalculation<T>* calcOnAtoms(boost::function<T(atom*)>,const ActionTraits &_trait);
+  template<typename T> MoleCuilder::AtomsCalculation<T>* calcOnAtoms(boost::function<T(atom*)>,const MoleCuilder::ActionTraits &_trait,AtomDescriptor);
+  template<typename T> MoleCuilder::AtomsCalculation<T>* calcOnAtoms(boost::function<T(atom*)>,const MoleCuilder::ActionTraits &_trait);
 
   /**
@@ -253,6 +287,6 @@
    * called at this time, so it can be passed around, stored inside menuItems etc.
    */
-  ManipulateAtomsProcess* manipulateAtoms(boost::function<void(atom*)>,std::string,AtomDescriptor);
-  ManipulateAtomsProcess* manipulateAtoms(boost::function<void(atom*)>,std::string);
+  MoleCuilder::ManipulateAtomsProcess* manipulateAtoms(boost::function<void(atom*)>,std::string,AtomDescriptor);
+  MoleCuilder::ManipulateAtomsProcess* manipulateAtoms(boost::function<void(atom*)>,std::string);
 
   /****
@@ -301,4 +335,5 @@
   size_t countSelectedAtoms() const;
   bool isSelected(const atom *_atom) const;
+  bool isAtomSelected(const atomId_t no) const;
   const std::vector<atom *> getSelectedAtoms() const;
 
@@ -316,4 +351,5 @@
   size_t countSelectedMolecules() const;
   bool isSelected(const molecule *_mol) const;
+  bool isMoleculeSelected(const moleculeId_t no) const;
   const std::vector<molecule *> getSelectedMolecules() const;
 
@@ -322,8 +358,14 @@
   AtomSelectionIterator beginAtomSelection();
   AtomSelectionIterator endAtomSelection();
+  typedef AtomSet::const_iterator AtomSelectionConstIterator;
+  AtomSelectionConstIterator beginAtomSelection() const;
+  AtomSelectionConstIterator endAtomSelection() const;
 
   typedef MoleculeSet::iterator MoleculeSelectionIterator;
   MoleculeSelectionIterator beginMoleculeSelection();
   MoleculeSelectionIterator endMoleculeSelection();
+  typedef MoleculeSet::const_iterator MoleculeSelectionConstIterator;
+  MoleculeSelectionConstIterator beginMoleculeSelection() const;
+  MoleculeSelectionConstIterator endMoleculeSelection() const;
 
 protected:
@@ -371,5 +413,5 @@
 
   /******* Internal manipulation routines for double callback and Observer mechanism ******/
-  void doManipulate(ManipulateAtomsProcess *);
+  void doManipulate(MoleCuilder::ManipulateAtomsProcess *);
 
 private:
@@ -384,4 +426,9 @@
   bool reserveMoleculeId(moleculeId_t);
   void defragMoleculeIdPool();
+
+  friend const atom *detail::lastChanged<atom>();
+  friend const molecule *detail::lastChanged<molecule>();
+  static atom *_lastchangedatom;
+  static molecule*_lastchangedmol;
 
   BondGraph *BG;
@@ -442,3 +489,12 @@
 };
 
+/** Externalized stuff as member functions cannot be specialized without
+ *  specializing the class, too.
+ */
+namespace detail {
+  template <>       inline  const atom* lastChanged<atom>() { return World::_lastchangedatom; }
+  template <>       inline  const molecule* lastChanged<molecule>() { return World::_lastchangedmol; }
+}
+
+
 #endif /* WORLD_HPP_ */
Index: src/WorldTime.hpp
===================================================================
--- src/WorldTime.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/WorldTime.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,4 +18,8 @@
 class WorldTimeTest;
 
+namespace MoleCuilder {
+  class WorldSetWorldTimeAction;
+}
+
 class WorldTime : public Singleton<WorldTime>
 {
@@ -32,5 +36,5 @@
 
   //!> Action is granted access to private setter.
-  friend class WorldSetWorldTimeAction;
+  friend class MoleCuilder::WorldSetWorldTimeAction;
 public:
 
Index: src/World_calculations.hpp
===================================================================
--- src/World_calculations.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/World_calculations.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -19,11 +19,13 @@
 #include "Actions/AtomsCalculation.hpp"
 
+using namespace MoleCuilder;
+
 template<typename T>
-AtomsCalculation<T>* World::calcOnAtoms(boost::function<T(atom*)> op,const ActionTraits &_trait,AtomDescriptor descr){
+AtomsCalculation<T>* World::calcOnAtoms(boost::function<T(atom*)> op,const MoleCuilder::ActionTraits &_trait,AtomDescriptor descr){
   return new AtomsCalculation<T>(op,_trait,descr);
 }
 
 template<typename T>
-AtomsCalculation<T>* World::calcOnAtoms(boost::function<T(atom*)> op,const ActionTraits &_trait) {
+AtomsCalculation<T>* World::calcOnAtoms(boost::function<T(atom*)> op,const MoleCuilder::ActionTraits &_trait) {
   return calcOnAtoms<T>(op,_trait,AllAtoms());
 }
Index: c/analysis_bonds.cpp
===================================================================
--- src/analysis_bonds.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,299 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * analysis_bonds.cpp
- *
- *  Created on: Nov 7, 2009
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include "analysis_bonds.hpp"
-#include "atom.hpp"
-#include "Bond/bond.hpp"
-#include "element.hpp"
-#include "CodePatterns/Info.hpp"
-#include "CodePatterns/Verbose.hpp"
-#include "CodePatterns/Log.hpp"
-#include "molecule.hpp"
-
-/** Calculates the min, mean and maximum bond counts for the given molecule.
- * \param *mol molecule with atoms and atom::ListOfBonds
- * \param &Min minimum count on return
- * \param &Mean mean count on return
- * \param &Max maximum count on return
- */
-void GetMaxMinMeanBondCount(const molecule * const mol, double &Min, double &Mean, double &Max)
-{
-  Min = 2e+6;
-  Max = -2e+5;
-  Mean = 0.;
-
-  int AtomCount = 0;
-  for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
-    const BondList& ListOfBonds = (*iter)->getListOfBonds();
-    const int count = ListOfBonds.size();
-    if (Max < count)
-      Max = count;
-    if (Min > count)
-      Min = count;
-    Mean += count;
-    AtomCount++;
-  }
-  if (((int)Mean % 2) != 0)
-    DoeLog(1) && (eLog()<< Verbose(1) << "Something is wrong with the bond structure, the number of bonds is not even!" << endl);
-  Mean /= (double)AtomCount;
-};
-
-/** Calculates the min and max bond distance of all atoms of two given elements.
- * \param *mol molecule with atoms
- * \param *type1 one element
- * \param *type2 other element
- * \param &Min minimum distance on return, 0 if no bond between the two elements
- * \param &Mean mean distance (i.e. sum of distance for matching element pairs, divided by number) on return, 0 if no bond between the two elements
- * \param &Max maximum distance on return, 0 if no bond between the two elements
- */
-void MinMeanMaxBondDistanceBetweenElements(const molecule *mol, const element *type1, const element *type2, double &Min, double &Mean, double &Max)
-{
-  Min = 2e+6;
-  Mean = 0.;
-  Max = -2e+6;
-
-  int AtomNo = 0;
-  for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
-    if ((*iter)->getType() == type1) {
-      const BondList& ListOfBonds = (*iter)->getListOfBonds();
-      for (BondList::const_iterator BondRunner = ListOfBonds.begin();
-          BondRunner != ListOfBonds.end();
-          BondRunner++)
-        if ((*BondRunner)->GetOtherAtom((*iter))->getType() == type2) {
-          const double distance = (*BondRunner)->GetDistanceSquared();
-          if (Min > distance)
-            Min = distance;
-          if (Max < distance)
-            Max = distance;
-          Mean += sqrt(distance);
-          AtomNo++;
-        }
-    }
-  }
-  if (Max < 0) {
-    Max = Min = 0.;
-  } else {
-    Max = sqrt(Max);
-    Min = sqrt(Min);
-    Mean = Mean/(double)AtomNo;
-  }
-};
-
-/** Calculate the angle between \a *first and \a *origin and \a *second and \a *origin.
- * \param *first first Vector
- * \param *origin origin of angle taking
- * \param *second second Vector
- * \return angle between \a *first and \a *second, both relative to origin at \a *origin.
- */
-double CalculateAngle(const Vector &first, const Vector &central, const Vector &second)
-{
-  Vector OHBond;
-  Vector OOBond;
-
-  OHBond = first - central;
-  OOBond = second - central;
-  const double angle = OHBond.Angle(OOBond);
-  return angle;
-};
-
-/** Checks whether the angle between \a *Oxygen and \a *Hydrogen and \a *Oxygen and \a *OtherOxygen is less than 30 degrees.
- * Note that distance criterion is not checked.
- * \param *Oxygen first oxygen atom, bonded to \a *Hydrogen
- * \param *Hydrogen hydrogen bonded to \a *Oxygen
- * \param *OtherOxygen other oxygen atom
- * \return true - angle criteria fulfilled, false - criteria not fulfilled, angle greater than 30 degrees.
- */
-bool CheckHydrogenBridgeBondAngle(atom *Oxygen, atom *Hydrogen, atom *OtherOxygen)
-{
-  Info FunctionInfo(__func__);
-
-  // check angle
-  if (CalculateAngle(Hydrogen->getPosition(), Oxygen->getPosition(), OtherOxygen->getPosition()) < M_PI*(30./180.)) {
-    return true;
-  } else {
-    return false;
-  }
-};
-
-/** Counts the number of hydrogen bridge bonds.
- * With \a *InterfaceElement an extra element can be specified that identifies some boundary.
- * Then, counting is for the h-bridges that connect to interface only.
- * \param *molecules molecules to count bonds
- * \param *InterfaceElement or NULL
- * \param *Interface2Element or NULL
- */
-int CountHydrogenBridgeBonds(MoleculeListClass *molecules, const element * InterfaceElement = NULL, const element * Interface2Element = NULL)
-{
-  int count = 0;
-  int OtherHydrogens = 0;
-  double Otherangle = 0.;
-  bool InterfaceFlag = false;
-  bool Interface2Flag = false;
-  bool OtherHydrogenFlag = true;
-  for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin();MolWalker != molecules->ListOfMolecules.end(); ++MolWalker) {
-    molecule::iterator Walker = (*MolWalker)->begin();
-    for(;Walker!=(*MolWalker)->end();++Walker){
-      for (MoleculeList::const_iterator MolRunner = molecules->ListOfMolecules.begin();MolRunner != molecules->ListOfMolecules.end(); ++MolRunner) {
-        molecule::iterator Runner = (*MolRunner)->begin();
-        for(;Runner!=(*MolRunner)->end();++Runner){
-          if (((*Walker)->getType()->getAtomicNumber()  == 8) && ((*Runner)->getType()->getAtomicNumber()  == 8)) {
-            // check distance
-            const double distance = (*Runner)->DistanceSquared(*(*Walker));
-            if ((distance > MYEPSILON) && (distance < HBRIDGEDISTANCE*HBRIDGEDISTANCE)) { // distance >0 means  different atoms
-              // on other atom(Runner) we check for bond to interface element and
-              // check that O-O line is not in between the shanks of the two connected hydrogens (Otherangle > 104.5)
-              OtherHydrogenFlag = true;
-              Otherangle = 0.;
-              OtherHydrogens = 0;
-              InterfaceFlag = (InterfaceElement == NULL);
-              Interface2Flag = (Interface2Element == NULL);
-              const BondList& ListOfBonds = (*Runner)->getListOfBonds();
-              for (BondList::const_iterator BondRunner = ListOfBonds.begin();
-                  BondRunner != ListOfBonds.end();
-                  BondRunner++) {
-                atom * const OtherAtom = (*BondRunner)->GetOtherAtom(*Runner);
-                // if hydrogen, check angle to be greater(!) than 30 degrees
-                if (OtherAtom->getType()->getAtomicNumber() == 1) {
-                  const double angle = CalculateAngle(OtherAtom->getPosition(), (*Runner)->getPosition(), (*Walker)->getPosition());
-                  OtherHydrogenFlag = OtherHydrogenFlag && (angle > M_PI*(30./180.) + MYEPSILON);
-                  Otherangle += angle;
-                  OtherHydrogens++;
-                }
-                InterfaceFlag = InterfaceFlag || (OtherAtom->getType() == InterfaceElement);
-                Interface2Flag = Interface2Flag || (OtherAtom->getType() == Interface2Element);
-              }
-              DoLog(1) && (Log() << Verbose(1) << "Otherangle is " << Otherangle << " for " << OtherHydrogens << " hydrogens." << endl);
-              switch (OtherHydrogens) {
-                case 0:
-                case 1:
-                  break;
-                case 2:
-                  OtherHydrogenFlag = OtherHydrogenFlag && (Otherangle > M_PI*(104.5/180.) + MYEPSILON);
-                  break;
-                default: // 3 or more hydrogens ...
-                  OtherHydrogenFlag = false;
-                  break;
-              }
-              if (InterfaceFlag && Interface2Flag && OtherHydrogenFlag) {
-                // on this element (Walker) we check for bond to hydrogen, i.e. part of water molecule
-                const BondList& ListOfBonds = (*Walker)->getListOfBonds();
-                for (BondList::const_iterator BondRunner = ListOfBonds.begin();
-                    BondRunner != ListOfBonds.end();
-                    BondRunner++) {
-                  atom * const OtherAtom = (*BondRunner)->GetOtherAtom(*Walker);
-                  if (OtherAtom->getType()->getAtomicNumber() == 1) {
-                    // check angle
-                    if (CheckHydrogenBridgeBondAngle(*Walker, OtherAtom, *Runner)) {
-                      DoLog(1) && (Log() << Verbose(1) << (*Walker)->getName() << ", " << OtherAtom->getName() << " and " << (*Runner)->getName() << " has a hydrogen bridge bond with distance " << sqrt(distance) << " and angle " << CalculateAngle(OtherAtom->getPosition(), (*Walker)->getPosition(), (*Runner)->getPosition())*(180./M_PI) << "." << endl);
-                      count++;
-                      break;
-                    }
-                  }
-                }
-              }
-            }
-          }
-        }
-      }
-    }
-  }
-  return count;
-}
-
-/** Counts the number of bonds between two given elements.
- * \param *molecules list of molecules with all atoms
- * \param *first pointer to first element
- * \param *second pointer to second element
- * \return number of found bonds (\a *first-\a *second)
- */
-int CountBondsOfTwo(MoleculeListClass * const molecules, const element * const first, const element * const second)
-{
-  int count = 0;
-
-  for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin();MolWalker != molecules->ListOfMolecules.end(); MolWalker++) {
-    molecule::iterator Walker = (*MolWalker)->begin();
-    for(;Walker!=(*MolWalker)->end();++Walker){
-      atom * theAtom = *Walker;
-      if ((theAtom->getType() == first) || (theAtom->getType() == second)) {  // first element matches
-        const BondList& ListOfBonds = theAtom->getListOfBonds();
-        for (BondList::const_iterator BondRunner = ListOfBonds.begin();
-            BondRunner != ListOfBonds.end();
-            BondRunner++) {
-          atom * const OtherAtom = (*BondRunner)->GetOtherAtom(theAtom);
-          if (((OtherAtom->getType() == first) || (OtherAtom->getType() == second)) && (theAtom->getNr() < OtherAtom->getNr())) {
-            count++;
-            DoLog(1) && (Log() << Verbose(1) << *first << "-" << *second << " bond found between " << *Walker << " and " << *OtherAtom << "." << endl);
-          }
-        }
-      }
-    }
-  }
-  return count;
-};
-
-/** Counts the number of bonds between three given elements.
- * Note that we do not look for arbitrary sequence of given bonds, but \a *second will be the central atom and we check
- * whether it has bonds to both \a *first and \a *third.
- * \param *molecules list of molecules with all atoms
- * \param *first pointer to first element
- * \param *second pointer to second element
- * \param *third pointer to third element
- * \return number of found bonds (\a *first-\a *second-\a *third, \a *third-\a *second-\a *first, respectively)
- */
-int CountBondsOfThree(MoleculeListClass * const molecules, const element * const first, const element * const second, const element * const third)
-{
-  int count = 0;
-  bool MatchFlag[2];
-  bool result = false;
-  const element * ElementArray[2];
-  ElementArray[0] = first;
-  ElementArray[1] = third;
-
-  for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin();MolWalker != molecules->ListOfMolecules.end(); MolWalker++) {
-    molecule::iterator Walker = (*MolWalker)->begin();
-    for(;Walker!=(*MolWalker)->end();++Walker){
-      atom *theAtom = *Walker;
-      if (theAtom->getType() == second) {  // first element matches
-        for (int i=0;i<2;i++)
-          MatchFlag[i] = false;
-        const BondList& ListOfBonds = theAtom->getListOfBonds();
-        for (BondList::const_iterator BondRunner = ListOfBonds.begin();
-            BondRunner != ListOfBonds.end();
-            BondRunner++) {
-          atom * const OtherAtom = (*BondRunner)->GetOtherAtom(theAtom);
-          for (int i=0;i<2;i++)
-            if ((!MatchFlag[i]) && (OtherAtom->getType() == ElementArray[i])) {
-              MatchFlag[i] = true;
-              break;  // each bonding atom can match at most one element we are looking for
-            }
-        }
-        result = true;
-        for (int i=0;i<2;i++) // gather results
-          result = result && MatchFlag[i];
-        if (result) { // check results
-          count++;
-          DoLog(1) && (Log() << Verbose(1) << *first << "-" << *second << "-" << *third << " bond found at " << *Walker << "." << endl);
-        }
-      }
-    }
-  }
-  return count;
-};
Index: c/analysis_bonds.hpp
===================================================================
--- src/analysis_bonds.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,39 +1,0 @@
-/*
- * analysis_bonds.hpp
- *
- *  Created on: Nov 7, 2009
- *      Author: heber
- */
-
-#ifndef ANALYSIS_BONDS_HPP_
-#define ANALYSIS_BONDS_HPP_
-
-using namespace std;
-
-/*********************************************** includes ***********************************/
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-/*********************************************** defines ***********************************/
-
-const double HBRIDGEDISTANCE=3.5;   //!< HBridge distance from PCCP Vol 10. 4802-4813
-
-/****************************************** forward declarations *****************************/
-
-class element;
-class MoleculeListClass;
-class molecule;
-
-/********************************************** declarations *******************************/
-
-void GetMaxMinMeanBondCount(const molecule * const mol, double &Min, double &Mean, double &Max);
-void MinMeanMaxBondDistanceBetweenElements(const molecule *mol, const element *type1, const element *type2, double &Min, double &Mean, double &Max);
-
-int CountHydrogenBridgeBonds(MoleculeListClass * const molecules, const element * InterfaceElement, const element * Interface2Element);
-int CountBondsOfTwo(MoleculeListClass * const molecules, const element * const first, const element * const second);
-int CountBondsOfThree(MoleculeListClass * const molecules, const element * const first, const element * const second, const element * const third);
-
-#endif /* ANALYSIS_BONDS_HPP_ */
Index: c/analysis_correlation.cpp
===================================================================
--- src/analysis_correlation.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,577 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * analysis.cpp
- *
- *  Created on: Oct 13, 2009
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include <iostream>
-#include <iomanip>
-
-#include "atom.hpp"
-#include "Bond/bond.hpp"
-#include "BoundaryTriangleSet.hpp"
-#include "Box.hpp"
-#include "element.hpp"
-#include "CodePatterns/Info.hpp"
-#include "CodePatterns/Log.hpp"
-#include "Formula.hpp"
-#include "molecule.hpp"
-#include "tesselation.hpp"
-#include "tesselationhelpers.hpp"
-#include "triangleintersectionlist.hpp"
-#include "World.hpp"
-#include "LinearAlgebra/Vector.hpp"
-#include "LinearAlgebra/RealSpaceMatrix.hpp"
-#include "CodePatterns/Verbose.hpp"
-#include "World.hpp"
-#include "Box.hpp"
-
-#include "analysis_correlation.hpp"
-
-/** Calculates the dipole vector of a given atomSet.
- *
- *  Note that we use the following procedure as rule of thumb:
- *   -# go through every bond of the atom
- *   -# calculate the difference of electronegativities \f$\Delta\mathrm{EN}\f$
- *   -# if \f$\Delta\mathrm{EN} > 0.5\f$, we align the bond vector in direction of the more negative element
- *   -# sum up all vectors
- *   -# finally, divide by the number of summed vectors
- *
- * @param atomsbegin begin iterator of atomSet
- * @param atomsend end iterator of atomset
- * @return dipole vector
- */
-Vector getDipole(molecule::const_iterator atomsbegin, molecule::const_iterator atomsend)
-{
-  Vector DipoleVector;
-  size_t SumOfVectors = 0;
-  // go through all atoms
-  for (molecule::const_iterator atomiter = atomsbegin;
-      atomiter != atomsend;
-      ++atomiter) {
-    // go through all bonds
-    const BondList& ListOfBonds = (*atomiter)->getListOfBonds();
-    for (BondList::const_iterator bonditer = ListOfBonds.begin();
-        bonditer != ListOfBonds.end();
-        ++bonditer) {
-      const atom * Otheratom = (*bonditer)->GetOtherAtom(*atomiter);
-      if (Otheratom->getId() > (*atomiter)->getId()) {
-        const double DeltaEN = (*atomiter)->getType()->getElectronegativity()
-            -Otheratom->getType()->getElectronegativity();
-        Vector BondDipoleVector = (*atomiter)->getPosition() - Otheratom->getPosition();
-        // DeltaEN is always positive, gives correct orientation of vector
-        BondDipoleVector.Normalize();
-        BondDipoleVector *= DeltaEN;
-        DipoleVector += BondDipoleVector;
-        SumOfVectors++;
-      }
-    }
-  }
-  DipoleVector *= 1./(double)SumOfVectors;
-  DoLog(1) && (Log() << Verbose(1) << "Resulting dipole vector is " << DipoleVector << std::endl);
-
-  return DipoleVector;
-};
-
-/** Calculates the dipole angular correlation for given molecule type.
- * Note given element order is unimportant (i.e. g(Si, O) === g(O, Si))
- * Angles are given in degrees.
- * \param *molecules vector of molecules
- * \return Map of doubles with values the pair of the two atoms.
- */
-DipoleAngularCorrelationMap *DipoleAngularCorrelation(std::vector<molecule *> &molecules)
-{
-  Info FunctionInfo(__func__);
-  DipoleAngularCorrelationMap *outmap = new DipoleAngularCorrelationMap;
-//  double distance = 0.;
-//  Box &domain = World::getInstance().getDomain();
-//
-  if (molecules.empty()) {
-    DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
-    return outmap;
-  }
-
-  outmap = new DipoleAngularCorrelationMap;
-  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin();
-      MolWalker != molecules.end(); ++MolWalker) {
-    DoLog(2) && (Log()<< Verbose(2) << "Current molecule is "
-        << (*MolWalker)->getId() << "." << endl);
-    const Vector Dipole = getDipole((*MolWalker)->begin(), (*MolWalker)->end());
-    std::vector<molecule *>::const_iterator MolOtherWalker = MolWalker;
-    for (++MolOtherWalker;
-        MolOtherWalker != molecules.end();
-        ++MolOtherWalker) {
-      DoLog(2) && (Log() << Verbose(2) << "Current other molecule is "
-          << (*MolOtherWalker)->getId() << "." << endl);
-      const Vector OtherDipole = getDipole((*MolOtherWalker)->begin(), (*MolOtherWalker)->end());
-      const double angle = Dipole.Angle(OtherDipole) * (180./M_PI);
-      DoLog(1) && (Log() << Verbose(1) << "Angle is " << angle << "." << endl);
-      outmap->insert ( make_pair (angle, make_pair ((*MolWalker), (*MolOtherWalker)) ) );
-    }
-  }
-  return outmap;
-};
-
-
-/** Calculates the pair correlation between given elements.
- * Note given element order is unimportant (i.e. g(Si, O) === g(O, Si))
- * \param *molecules vector of molecules
- * \param &elements vector of elements to correlate
- * \return Map of doubles with values the pair of the two atoms.
- */
-PairCorrelationMap *PairCorrelation(std::vector<molecule *> &molecules, const std::vector<const element *> &elements)
-{
-  Info FunctionInfo(__func__);
-  PairCorrelationMap *outmap = new PairCorrelationMap;
-  double distance = 0.;
-  Box &domain = World::getInstance().getDomain();
-
-  if (molecules.empty()) {
-    DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
-    return outmap;
-  }
-  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++)
-    (*MolWalker)->doCountAtoms();
-
-  // create all possible pairs of elements
-  set <pair<const element *,const element *> > PairsOfElements;
-  if (elements.size() >= 2) {
-    for (vector<const element *>::const_iterator type1 = elements.begin(); type1 != elements.end(); ++type1)
-      for (vector<const element *>::const_iterator type2 = elements.begin(); type2 != elements.end(); ++type2)
-        if (type1 != type2) {
-          PairsOfElements.insert( make_pair(*type1,*type2) );
-          DoLog(1) && (Log() << Verbose(1) << "Creating element pair " << *(*type1) << " and " << *(*type2) << "." << endl);
-        }
-  } else if (elements.size() == 1) { // one to all are valid
-    const element *elemental = *elements.begin();
-    PairsOfElements.insert( pair<const element *,const element*>(elemental,0) );
-    PairsOfElements.insert( pair<const element *,const element*>(0,elemental) );
-  } else { // all elements valid
-    PairsOfElements.insert( pair<element *, element*>((element *)NULL, (element *)NULL) );
-  }
-
-  outmap = new PairCorrelationMap;
-  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++){
-    DoLog(2) && (Log()<< Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
-    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
-      DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
-      for (std::vector<molecule *>::const_iterator MolOtherWalker = MolWalker; MolOtherWalker != molecules.end(); MolOtherWalker++){
-        DoLog(2) && (Log() << Verbose(2) << "Current other molecule is " << *MolOtherWalker << "." << endl);
-        for (molecule::const_iterator runner = (*MolOtherWalker)->begin(); runner != (*MolOtherWalker)->end(); ++runner) {
-          DoLog(3) && (Log() << Verbose(3) << "Current otheratom is " << **runner << "." << endl);
-          if ((*iter)->getId() < (*runner)->getId()){
-            for (set <pair<const element *, const element *> >::iterator PairRunner = PairsOfElements.begin(); PairRunner != PairsOfElements.end(); ++PairRunner)
-              if ((PairRunner->first == (**iter).getType()) && (PairRunner->second == (**runner).getType())) {
-                distance = domain.periodicDistance((*iter)->getPosition(),(*runner)->getPosition());
-                //Log() << Verbose(1) <<"Inserting " << *(*iter) << " and " << *(*runner) << endl;
-                outmap->insert ( pair<double, pair <atom *, atom*> > (distance, pair<atom *, atom*> ((*iter), (*runner)) ) );
-              }
-          }
-        }
-      }
-    }
-  }
-  return outmap;
-};
-
-/** Calculates the pair correlation between given elements.
- * Note given element order is unimportant (i.e. g(Si, O) === g(O, Si))
- * \param *molecules list of molecules structure
- * \param &elements vector of elements to correlate
- * \param ranges[NDIM] interval boundaries for the periodic images to scan also
- * \return Map of doubles with values the pair of the two atoms.
- */
-PairCorrelationMap *PeriodicPairCorrelation(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const int ranges[NDIM] )
-{
-  Info FunctionInfo(__func__);
-  PairCorrelationMap *outmap = new PairCorrelationMap;
-  double distance = 0.;
-  int n[NDIM];
-  Vector checkX;
-  Vector periodicX;
-  int Othern[NDIM];
-  Vector checkOtherX;
-  Vector periodicOtherX;
-
-  if (molecules.empty()) {
-    DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
-    return outmap;
-  }
-  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++)
-    (*MolWalker)->doCountAtoms();
-
-  // create all possible pairs of elements
-  set <pair<const element *,const element *> > PairsOfElements;
-  if (elements.size() >= 2) {
-    for (vector<const element *>::const_iterator type1 = elements.begin(); type1 != elements.end(); ++type1)
-      for (vector<const element *>::const_iterator type2 = elements.begin(); type2 != elements.end(); ++type2)
-        if (type1 != type2) {
-          PairsOfElements.insert( make_pair(*type1,*type2) );
-          DoLog(1) && (Log() << Verbose(1) << "Creating element pair " << *(*type1) << " and " << *(*type2) << "." << endl);
-        }
-  } else if (elements.size() == 1) { // one to all are valid
-    const element *elemental = *elements.begin();
-    PairsOfElements.insert( pair<const element *,const element*>(elemental,0) );
-    PairsOfElements.insert( pair<const element *,const element*>(0,elemental) );
-  } else { // all elements valid
-    PairsOfElements.insert( pair<element *, element*>((element *)NULL, (element *)NULL) );
-  }
-
-  outmap = new PairCorrelationMap;
-  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++){
-    RealSpaceMatrix FullMatrix = World::getInstance().getDomain().getM();
-    RealSpaceMatrix FullInverseMatrix = World::getInstance().getDomain().getMinv();
-    DoLog(2) && (Log()<< Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
-    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
-      DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
-      periodicX = FullInverseMatrix * ((*iter)->getPosition()); // x now in [0,1)^3
-      // go through every range in xyz and get distance
-      for (n[0]=-ranges[0]; n[0] <= ranges[0]; n[0]++)
-        for (n[1]=-ranges[1]; n[1] <= ranges[1]; n[1]++)
-          for (n[2]=-ranges[2]; n[2] <= ranges[2]; n[2]++) {
-            checkX = FullMatrix * (Vector(n[0], n[1], n[2]) + periodicX);
-            for (std::vector<molecule *>::const_iterator MolOtherWalker = MolWalker; MolOtherWalker != molecules.end(); MolOtherWalker++){
-                DoLog(2) && (Log() << Verbose(2) << "Current other molecule is " << *MolOtherWalker << "." << endl);
-                for (molecule::const_iterator runner = (*MolOtherWalker)->begin(); runner != (*MolOtherWalker)->end(); ++runner) {
-                  DoLog(3) && (Log() << Verbose(3) << "Current otheratom is " << **runner << "." << endl);
-                  if ((*iter)->getId() < (*runner)->getId()){
-                    for (set <pair<const element *,const element *> >::iterator PairRunner = PairsOfElements.begin(); PairRunner != PairsOfElements.end(); ++PairRunner)
-                      if ((PairRunner->first == (**iter).getType()) && (PairRunner->second == (**runner).getType())) {
-                        periodicOtherX = FullInverseMatrix * ((*runner)->getPosition()); // x now in [0,1)^3
-                        // go through every range in xyz and get distance
-                        for (Othern[0]=-ranges[0]; Othern[0] <= ranges[0]; Othern[0]++)
-                          for (Othern[1]=-ranges[1]; Othern[1] <= ranges[1]; Othern[1]++)
-                            for (Othern[2]=-ranges[2]; Othern[2] <= ranges[2]; Othern[2]++) {
-                              checkOtherX = FullMatrix * (Vector(Othern[0], Othern[1], Othern[2]) + periodicOtherX);
-                              distance = checkX.distance(checkOtherX);
-                              //Log() << Verbose(1) <<"Inserting " << *(*iter) << " and " << *(*runner) << endl;
-                              outmap->insert ( pair<double, pair <atom *, atom*> > (distance, pair<atom *, atom*> ((*iter), (*runner)) ) );
-                            }
-                      }
-                    }
-                  }
-                }
-      }
-    }
-  }
-
-  return outmap;
-};
-
-/** Calculates the distance (pair) correlation between a given element and a point.
- * \param *molecules list of molecules structure
- * \param &elements vector of elements to correlate with point
- * \param *point vector to the correlation point
- * \return Map of dobules with values as pairs of atom and the vector
- */
-CorrelationToPointMap *CorrelationToPoint(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Vector *point )
-{
-  Info FunctionInfo(__func__);
-  CorrelationToPointMap *outmap = new CorrelationToPointMap;
-  double distance = 0.;
-  Box &domain = World::getInstance().getDomain();
-
-  if (molecules.empty()) {
-    DoLog(1) && (Log() << Verbose(1) <<"No molecule given." << endl);
-    return outmap;
-  }
-  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++)
-    (*MolWalker)->doCountAtoms();
-  outmap = new CorrelationToPointMap;
-  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++) {
-    DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
-    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
-      DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
-      for (vector<const element *>::const_iterator type = elements.begin(); type != elements.end(); ++type)
-        if ((*type == NULL) || ((*iter)->getType() == *type)) {
-          distance = domain.periodicDistance((*iter)->getPosition(),*point);
-          DoLog(4) && (Log() << Verbose(4) << "Current distance is " << distance << "." << endl);
-          outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> ((*iter), point) ) );
-        }
-    }
-  }
-
-  return outmap;
-};
-
-/** Calculates the distance (pair) correlation between a given element, all its periodic images and a point.
- * \param *molecules list of molecules structure
- * \param &elements vector of elements to correlate to point
- * \param *point vector to the correlation point
- * \param ranges[NDIM] interval boundaries for the periodic images to scan also
- * \return Map of dobules with values as pairs of atom and the vector
- */
-CorrelationToPointMap *PeriodicCorrelationToPoint(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Vector *point, const int ranges[NDIM] )
-{
-  Info FunctionInfo(__func__);
-  CorrelationToPointMap *outmap = new CorrelationToPointMap;
-  double distance = 0.;
-  int n[NDIM];
-  Vector periodicX;
-  Vector checkX;
-
-  if (molecules.empty()) {
-    DoLog(1) && (Log() << Verbose(1) <<"No molecule given." << endl);
-    return outmap;
-  }
-  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++)
-    (*MolWalker)->doCountAtoms();
-  outmap = new CorrelationToPointMap;
-  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++) {
-    RealSpaceMatrix FullMatrix = World::getInstance().getDomain().getM();
-    RealSpaceMatrix FullInverseMatrix = World::getInstance().getDomain().getMinv();
-    DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
-    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
-      DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
-      for (vector<const element *>::const_iterator type = elements.begin(); type != elements.end(); ++type)
-        if ((*type == NULL) || ((*iter)->getType() == *type)) {
-          periodicX = FullInverseMatrix * ((*iter)->getPosition()); // x now in [0,1)^3
-          // go through every range in xyz and get distance
-          for (n[0]=-ranges[0]; n[0] <= ranges[0]; n[0]++)
-            for (n[1]=-ranges[1]; n[1] <= ranges[1]; n[1]++)
-              for (n[2]=-ranges[2]; n[2] <= ranges[2]; n[2]++) {
-                checkX = FullMatrix * (Vector(n[0], n[1], n[2]) + periodicX);
-                distance = checkX.distance(*point);
-                DoLog(4) && (Log() << Verbose(4) << "Current distance is " << distance << "." << endl);
-                outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> (*iter, point) ) );
-              }
-        }
-    }
-  }
-
-  return outmap;
-};
-
-/** Calculates the distance (pair) correlation between a given element and a surface.
- * \param *molecules list of molecules structure
- * \param &elements vector of elements to correlate to surface
- * \param *Surface pointer to Tesselation class surface
- * \param *LC LinkedCell structure to quickly find neighbouring atoms
- * \return Map of doubles with values as pairs of atom and the BoundaryTriangleSet that's closest
- */
-CorrelationToSurfaceMap *CorrelationToSurface(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Tesselation * const Surface, const LinkedCell *LC )
-{
-  Info FunctionInfo(__func__);
-  CorrelationToSurfaceMap *outmap = new CorrelationToSurfaceMap;
-  double distance = 0;
-  class BoundaryTriangleSet *triangle = NULL;
-  Vector centroid;
-
-  if ((Surface == NULL) || (LC == NULL) || (molecules.empty())) {
-    DoeLog(1) && (eLog()<< Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl);
-    return outmap;
-  }
-  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++)
-    (*MolWalker)->doCountAtoms();
-  outmap = new CorrelationToSurfaceMap;
-  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++) {
-    DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << (*MolWalker)->name << "." << endl);
-    if ((*MolWalker)->empty())
-      DoLog(2) && (2) && (Log() << Verbose(2) << "\t is empty." << endl);
-    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
-      DoLog(3) && (Log() << Verbose(3) << "\tCurrent atom is " << *(*iter) << "." << endl);
-      for (vector<const element *>::const_iterator type = elements.begin(); type != elements.end(); ++type)
-        if ((*type == NULL) || ((*iter)->getType() == *type)) {
-          TriangleIntersectionList Intersections((*iter)->getPosition(),Surface,LC);
-          distance = Intersections.GetSmallestDistance();
-          triangle = Intersections.GetClosestTriangle();
-          outmap->insert ( pair<double, pair<atom *, BoundaryTriangleSet*> >(distance, pair<atom *, BoundaryTriangleSet*> ((*iter), triangle) ) );
-        }
-    }
-  }
-
-  return outmap;
-};
-
-/** Calculates the distance (pair) correlation between a given element, all its periodic images and and a surface.
- * Note that we also put all periodic images found in the cells given by [ -ranges[i], ranges[i] ] and i=0,...,NDIM-1.
- * I.e. We multiply the atom::node with the inverse of the domain matrix, i.e. transform it to \f$[0,0^3\f$, then add per
- * axis an integer from [ -ranges[i], ranges[i] ] onto it and multiply with the domain matrix to bring it back into
- * the real space. Then, we Tesselation::FindClosestTriangleToPoint() and DistanceToTrianglePlane().
- * \param *molecules list of molecules structure
- * \param &elements vector of elements to correlate to surface
- * \param *Surface pointer to Tesselation class surface
- * \param *LC LinkedCell structure to quickly find neighbouring atoms
- * \param ranges[NDIM] interval boundaries for the periodic images to scan also
- * \return Map of doubles with values as pairs of atom and the BoundaryTriangleSet that's closest
- */
-CorrelationToSurfaceMap *PeriodicCorrelationToSurface(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Tesselation * const Surface, const LinkedCell *LC, const int ranges[NDIM] )
-{
-  Info FunctionInfo(__func__);
-  CorrelationToSurfaceMap *outmap = new CorrelationToSurfaceMap;
-  double distance = 0;
-  class BoundaryTriangleSet *triangle = NULL;
-  Vector centroid;
-  int n[NDIM];
-  Vector periodicX;
-  Vector checkX;
-
-  if ((Surface == NULL) || (LC == NULL) || (molecules.empty())) {
-    DoLog(1) && (Log() << Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl);
-    return outmap;
-  }
-  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++)
-    (*MolWalker)->doCountAtoms();
-  outmap = new CorrelationToSurfaceMap;
-  double ShortestDistance = 0.;
-  BoundaryTriangleSet *ShortestTriangle = NULL;
-  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++) {
-    RealSpaceMatrix FullMatrix = World::getInstance().getDomain().getM();
-    RealSpaceMatrix FullInverseMatrix = World::getInstance().getDomain().getMinv();
-    DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
-    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
-      DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
-      for (vector<const element *>::const_iterator type = elements.begin(); type != elements.end(); ++type)
-        if ((*type == NULL) || ((*iter)->getType() == *type)) {
-          periodicX = FullInverseMatrix * ((*iter)->getPosition()); // x now in [0,1)^3
-          // go through every range in xyz and get distance
-          ShortestDistance = -1.;
-          for (n[0]=-ranges[0]; n[0] <= ranges[0]; n[0]++)
-            for (n[1]=-ranges[1]; n[1] <= ranges[1]; n[1]++)
-              for (n[2]=-ranges[2]; n[2] <= ranges[2]; n[2]++) {
-                checkX = FullMatrix * (Vector(n[0], n[1], n[2]) + periodicX);
-                TriangleIntersectionList Intersections(checkX,Surface,LC);
-                distance = Intersections.GetSmallestDistance();
-                triangle = Intersections.GetClosestTriangle();
-                if ((ShortestDistance == -1.) || (distance < ShortestDistance)) {
-                  ShortestDistance = distance;
-                  ShortestTriangle = triangle;
-                }
-              }
-          // insert
-          outmap->insert ( pair<double, pair<atom *, BoundaryTriangleSet*> >(ShortestDistance, pair<atom *, BoundaryTriangleSet*> (*iter, ShortestTriangle) ) );
-          //Log() << Verbose(1) << "INFO: Inserting " << Walker << " with distance " << ShortestDistance << " to " << *ShortestTriangle << "." << endl;
-        }
-    }
-  }
-
-  return outmap;
-};
-
-/** Returns the index of the bin for a given value.
- * \param value value whose bin to look for
- * \param BinWidth width of bin
- * \param BinStart first bin
- */
-int GetBin ( const double value, const double BinWidth, const double BinStart )
-{
-  //Info FunctionInfo(__func__);
-  int bin =(int) (floor((value - BinStart)/BinWidth));
-  return (bin);
-};
-
-
-/** Adds header part that is unique to BinPairMap.
- *
- * @param file stream to print to
- */
-void OutputCorrelation_Header( ofstream * const file )
-{
-  *file << "\tCount";
-};
-
-/** Prints values stored in BinPairMap iterator.
- *
- * @param file stream to print to
- * @param runner iterator pointing at values to print
- */
-void OutputCorrelation_Value( ofstream * const file, BinPairMap::const_iterator &runner )
-{
-  *file << runner->second;
-};
-
-
-/** Adds header part that is unique to DipoleAngularCorrelationMap.
- *
- * @param file stream to print to
- */
-void OutputDipoleAngularCorrelation_Header( ofstream * const file )
-{
-  *file << "\tAtom1\tAtom2";
-};
-
-/** Prints values stored in DipoleAngularCorrelationMap iterator.
- *
- * @param file stream to print to
- * @param runner iterator pointing at values to print
- */
-void OutputDipoleAngularCorrelation_Value( ofstream * const file, DipoleAngularCorrelationMap::const_iterator &runner )
-{
-  *file << runner->second.first->getId() << "\t" << runner->second.second->getId();
-};
-
-
-/** Adds header part that is unique to PairCorrelationMap.
- *
- * @param file stream to print to
- */
-void OutputPairCorrelation_Header( ofstream * const file )
-{
-  *file << "\tAtom1\tAtom2";
-};
-
-/** Prints values stored in PairCorrelationMap iterator.
- *
- * @param file stream to print to
- * @param runner iterator pointing at values to print
- */
-void OutputPairCorrelation_Value( ofstream * const file, PairCorrelationMap::const_iterator &runner )
-{
-  *file << *(runner->second.first) << "\t" << *(runner->second.second);
-};
-
-
-/** Adds header part that is unique to CorrelationToPointMap.
- *
- * @param file stream to print to
- */
-void OutputCorrelationToPoint_Header( ofstream * const file )
-{
-  *file << "\tAtom::x[i]-point.x[i]";
-};
-
-/** Prints values stored in CorrelationToPointMap iterator.
- *
- * @param file stream to print to
- * @param runner iterator pointing at values to print
- */
-void OutputCorrelationToPoint_Value( ofstream * const file, CorrelationToPointMap::const_iterator &runner )
-{
-  for (int i=0;i<NDIM;i++)
-    *file << "\t" << setprecision(8) << (runner->second.first->at(i) - runner->second.second->at(i));
-};
-
-
-/** Adds header part that is unique to CorrelationToSurfaceMap.
- *
- * @param file stream to print to
- */
-void OutputCorrelationToSurface_Header( ofstream * const file )
-{
-  *file << "\tTriangle";
-};
-
-/** Prints values stored in CorrelationToSurfaceMap iterator.
- *
- * @param file stream to print to
- * @param runner iterator pointing at values to print
- */
-void OutputCorrelationToSurface_Value( ofstream * const file, CorrelationToSurfaceMap::const_iterator &runner )
-{
-  *file << *(runner->second.first) << "\t" << *(runner->second.second);
-};
Index: c/analysis_correlation.hpp
===================================================================
--- src/analysis_correlation.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,191 +1,0 @@
-/*
- * analysis.hpp
- *
- *  Created on: Oct 13, 2009
- *      Author: heber
- */
-
-#ifndef ANALYSIS_HPP_
-#define ANALYSIS_HPP_
-
-using namespace std;
-
-/*********************************************** includes ***********************************/
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <cmath>
-#include <iomanip>
-#include <fstream>
-
-// STL headers
-#include <map>
-#include <vector>
-
-#include "Helpers/defs.hpp"
-
-#include "atom.hpp"
-#include "CodePatterns/Info.hpp"
-#include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
-#include "Helpers/helpers.hpp"
-
-/****************************************** forward declarations *****************************/
-
-class BoundaryTriangleSet;
-class Formula;
-class element;
-class LinkedCell;
-class Tesselation;
-class Vector;
-
-/********************************************** definitions *********************************/
-
-typedef multimap<double, pair<atom *, atom *> > PairCorrelationMap;
-typedef multimap<double, pair<molecule *, molecule *> > DipoleAngularCorrelationMap;
-typedef multimap<double, pair<atom *, const Vector *> > CorrelationToPointMap;
-typedef multimap<double, pair<atom *, BoundaryTriangleSet *> > CorrelationToSurfaceMap;
-typedef map<double, int> BinPairMap;
-
-/********************************************** declarations *******************************/
-
-DipoleAngularCorrelationMap *DipoleAngularCorrelation(std::vector<molecule *> &molecules);
-PairCorrelationMap *PairCorrelation(std::vector<molecule *> &molecules, const std::vector<const element *> &elements);
-CorrelationToPointMap *CorrelationToPoint(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Vector *point );
-CorrelationToSurfaceMap *CorrelationToSurface(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Tesselation * const Surface, const LinkedCell *LC );
-PairCorrelationMap *PeriodicPairCorrelation(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const int ranges[NDIM] );
-CorrelationToPointMap *PeriodicCorrelationToPoint(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Vector *point, const int ranges[NDIM] );
-CorrelationToSurfaceMap *PeriodicCorrelationToSurface(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Tesselation * const Surface, const LinkedCell *LC, const int ranges[NDIM] );
-int GetBin ( const double value, const double BinWidth, const double BinStart );
-void OutputCorrelation_Header( ofstream * const file );
-void OutputCorrelation_Value( ofstream * const file, BinPairMap::const_iterator &runner );
-void OutputDipoleAngularCorrelation_Header( ofstream * const file );
-void OutputDipoleAngularCorrelation_Value( ofstream * const file, DipoleAngularCorrelationMap::const_iterator &runner );
-void OutputPairCorrelation_Header( ofstream * const file );
-void OutputPairCorrelation_Value( ofstream * const file, PairCorrelationMap::const_iterator &runner );
-void OutputCorrelationToPoint_Header( ofstream * const file );
-void OutputCorrelationToPoint_Value( ofstream * const file, CorrelationToPointMap::const_iterator &runner );
-void OutputCorrelationToSurface_Header( ofstream * const file );
-void OutputCorrelationToSurface_Value( ofstream * const file, CorrelationToSurfaceMap::const_iterator &runner );
-
-/** Searches for lowest and highest value in a given map of doubles.
- * \param *map map of doubles to scan
- * \param &min minimum on return
- * \param &max maximum on return
- */
-template <typename T> void GetMinMax ( T *map, double &min, double &max)
-{
-  min = 0.;
-  max = 0.;
-  bool FirstMinFound = false;
-  bool FirstMaxFound = false;
-
-  if (map == NULL) {
-    DoeLog(0) && (eLog()<< Verbose(0) << "Nothing to min/max, map is NULL!" << endl);
-    performCriticalExit();
-    return;
-  }
-
-  for (typename T::iterator runner = map->begin(); runner != map->end(); ++runner) {
-    if ((min > runner->first) || (!FirstMinFound)) {
-      min = runner->first;
-      FirstMinFound = true;
-    }
-    if ((max < runner->first) || (!FirstMaxFound)) {
-      max = runner->first;
-      FirstMaxFound = true;
-    }
-  }
-};
-
-/** Puts given correlation data into bins of given size (histogramming).
- * Note that BinStart and BinEnd are desired to fill the complete range, even where Bins are zero. If this is
- * not desired, give equal BinStart and BinEnd and the map will contain only Bins where the count is one or greater. If a
- * certain start value is desired, give BinStart and a BinEnd that is smaller than BinStart, then only BinEnd will be
- * calculated automatically, i.e. BinStart = 0. and BinEnd = -1. .
- * Also note that the range is given inclusive, i.e. [ BinStart, BinEnd ].
- * \param *map map of doubles to count
- * \param BinWidth desired width of the binds
- * \param BinStart first bin
- * \param BinEnd last bin
- * \return Map of doubles (the bins) with counts as values
- */
-template <typename T> BinPairMap *BinData ( T *map, const double BinWidth, const double BinStart, const double BinEnd )
-{
-  BinPairMap *outmap = new BinPairMap;
-  int bin = 0;
-  double start = 0.;
-  double end = 0.;
-  pair <BinPairMap::iterator, bool > BinPairMapInserter;
-
-  if (map == NULL) {
-    DoeLog(0) && (eLog()<< Verbose(0) << "Nothing to bin, is NULL!" << endl);
-    performCriticalExit();
-    return outmap;
-  }
-
-  if (BinStart == BinEnd) { // if same, find range ourselves
-    GetMinMax( map, start, end);
-  } else if (BinEnd < BinStart) { // if BinEnd smaller, just look for new max
-    GetMinMax( map, start, end);
-    start = BinStart;
-  } else { // else take both values
-    start = BinStart;
-    end = BinEnd;
-  }
-  for (int runner = 0; runner <= ceil((end-start)/BinWidth); runner++)
-    outmap->insert( pair<double, int> ((double)runner*BinWidth+start, 0) );
-
-  for (typename T::iterator runner = map->begin(); runner != map->end(); ++runner) {
-    bin = GetBin (runner->first, BinWidth, start);
-    BinPairMapInserter = outmap->insert ( pair<double, int> ((double)bin*BinWidth+start, 1) );
-    if (!BinPairMapInserter.second) {  // bin already present, increase
-      BinPairMapInserter.first->second += 1;
-    }
-  }
-
-  return outmap;
-};
-
-/** Prints correlation map of template type to file.
- * \param *file file to write to
- * \param *map map to write
- * \param (*header) pointer to function that adds specific part to header
- * \param (*value) pointer to function that prints value from given iterator
- */
-template <typename T>
-void OutputCorrelationMap(
-    ofstream * const file,
-    const T * const map,
-    void (*header)( ofstream * const file),
-    void (*value)( ofstream * const file, typename T::const_iterator &runner)
-    )
-{
-  Info FunctionInfo(__func__);
-  *file << "BinStart\tBinCenter\tBinEnd";
-  header(file);
-  *file << endl;
-  typename T::const_iterator advancer = map->begin();
-  typename T::const_iterator runner = map->begin();
-  if (advancer != map->end())
-    advancer++;
-  for ( ;(advancer != map->end()) && (runner != map->end()); ++advancer, ++runner) {
-    *file << setprecision(8)
-        << runner->first << "\t"
-        << (advancer->first + runner->first)/2. << "\t"
-        << advancer->first << "\t";
-    value(file, runner);
-    *file << endl;
-  }
-  if(runner != map->end()) {
-    *file << setprecision(8) << runner->first << "\t0\t0\t";
-    value(file, runner);
-    *file << endl;
-  }
-};
-
-
-#endif /* ANALYSIS_HPP_ */
Index: c/analyzer.cpp
===================================================================
--- src/analyzer.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,574 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/** \file analyzer.cpp
- *
- * Takes evaluated fragments (energy and forces) and does evaluation of how sensible the BOSSANOVA
- * approach was, e.g. in the decay of the many-body-contributions.
- *
- */
-
-//============================ INCLUDES ===========================
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include <cstring>
-#include <cmath>
-
-#include "datacreator.hpp"
-#include "parser.hpp"
-#include "periodentafel.hpp"
-#include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
-
-//============================== MAIN =============================
-
-int main(int argc, char **argv)
-{
-  periodentafel *periode = NULL; // and a period table of all elements
-  EnergyMatrix Energy;
-  EnergyMatrix EnergyFragments;
-  ForceMatrix Force;
-  ForceMatrix ForceFragments;
-  HessianMatrix Hessian;
-  HessianMatrix HessianFragments;
-  EnergyMatrix Hcorrection;
-  EnergyMatrix HcorrectionFragments;
-  ForceMatrix Shielding;
-  ForceMatrix ShieldingPAS;
-  ForceMatrix Chi;
-  ForceMatrix ChiPAS;
-  EnergyMatrix Time;
-  ForceMatrix ShieldingFragments;
-  ForceMatrix ShieldingPASFragments;
-  ForceMatrix ChiFragments;
-  ForceMatrix ChiPASFragments;
-  KeySetsContainer KeySet;
-  ofstream output;
-  ofstream output2;
-  ofstream output3;
-  ofstream output4;
-  ifstream input;
-  stringstream filename;
-  time_t t = time(NULL);
-  struct tm *ts = localtime(&t);
-  char *datum = asctime(ts);
-  stringstream Orderxrange;
-  stringstream Fragmentxrange;
-  stringstream yrange;
-  char *dir = NULL;
-  bool NoHessian = false;
-  bool NoTime = false;
-  bool NoHCorrection = true;
-  int counter = 0;
-
-  DoLog(0) && (Log() << Verbose(0) << "ANOVA Analyzer" << endl);
-  DoLog(0) && (Log() << Verbose(0) << "==============" << endl);
-
-  // Get the command line options
-  if (argc < 4) {
-    DoLog(0) && (Log() << Verbose(0) << "Usage: " << argv[0] << " <inputdir> <prefix> <outputdir> [elementsdb]" << endl);
-    DoLog(0) && (Log() << Verbose(0) << "<inputdir>\ttherein the output of a molecuilder fragmentation is expected, each fragment with a subdir containing an energy.all and a forces.all file." << endl);
-    DoLog(0) && (Log() << Verbose(0) << "<prefix>\tprefix of energy and forces file." << endl);
-    DoLog(0) && (Log() << Verbose(0) << "<outputdir>\tcreated plotfiles and datafiles are placed into this directory " << endl);
-    DoLog(0) && (Log() << Verbose(0) << "[elementsdb]\tpath to elements database, needed for shieldings." << endl);
-    return 1;
-  } else {
-    dir = new char[strlen(argv[2]) + 2];
-    strcpy(dir, "/");
-    strcat(dir, argv[2]);
-  }
-
-  if (argc > 4) {
-    DoLog(0) && (Log() << Verbose(0) << "Loading periodentafel." << endl);
-    periode = new periodentafel;
-    periode->LoadPeriodentafel(argv[4]);
-  }
-
-  // Test the given directory
-  if (!TestParams(argc, argv))
-    return 1;
-
-  // +++++++++++++++++ PARSING +++++++++++++++++++++++++++++++
-
-  // ------------- Parse through all Fragment subdirs --------
-  if (!Energy.ParseFragmentMatrix(argv[1], dir, EnergySuffix,0,0)) return 1;
-  if (!Hcorrection.ParseFragmentMatrix(argv[1], "", HCORRECTIONSUFFIX,0,0)) {
-    NoHCorrection = true;
-    DoeLog(2) && (eLog()<< Verbose(2) << "No HCorrection file found, skipping these." << endl);
-  }
-  
-  if (!Force.ParseFragmentMatrix(argv[1], dir, ForcesSuffix,0,0)) return 1;
-  if (!Hessian.ParseFragmentMatrix(argv[1], dir, HessianSuffix,0,0)) {
-    NoHessian = true;
-    DoeLog(2) && (eLog()<< Verbose(2) << "No Hessian file found, skipping these." << endl);
-  }
-  if (!Time.ParseFragmentMatrix(argv[1], dir, TimeSuffix, 10,1)) {
-    NoTime = true;
-    DoeLog(2) && (eLog()<< Verbose(2) << "No speed file found, skipping these." << endl);
-  }
-  if (periode != NULL) { // also look for PAS values
-    if (!Shielding.ParseFragmentMatrix(argv[1], dir, ShieldingSuffix, 1, 0)) return 1;
-    if (!ShieldingPAS.ParseFragmentMatrix(argv[1], dir, ShieldingPASSuffix, 1, 0)) return 1;
-    if (!Chi.ParseFragmentMatrix(argv[1], dir, ChiSuffix, 1, 0)) return 1;
-    if (!ChiPAS.ParseFragmentMatrix(argv[1], dir, ChiPASSuffix, 1, 0)) return 1;
-  }
-
-  // ---------- Parse the TE Factors into an array -----------------
-  if (!Energy.ParseIndices()) return 1;
-  if (!NoHCorrection) Hcorrection.ParseIndices();
-
-  // ---------- Parse the Force indices into an array ---------------
-  if (!Force.ParseIndices(argv[1])) return 1;
-  if (!ForceFragments.AllocateMatrix(Force.Header, Force.MatrixCounter, Force.RowCounter, Force.ColumnCounter)) return 1;
-  if (!ForceFragments.InitialiseIndices((class MatrixContainer *)&Force)) return 1;
-
-  // ---------- Parse hessian indices into an array -----------------
-  if (!NoHessian) {
-    if (!Hessian.InitialiseIndices((class MatrixContainer *)&Force)) return 1;
-    if (!HessianFragments.AllocateMatrix(Hessian.Header, Hessian.MatrixCounter, Hessian.RowCounter, Hessian.ColumnCounter)) return 1;
-    if (!HessianFragments.InitialiseIndices((class MatrixContainer *)&Force)) return 1;
-  }
-
-  // ---------- Parse the shielding indices into an array ---------------
-  if (periode != NULL) { // also look for PAS values
-    if(!Shielding.ParseIndices(argv[1])) return 1;
-    if(!ShieldingPAS.ParseIndices(argv[1])) return 1;
-    if (!ShieldingFragments.AllocateMatrix(Shielding.Header, Shielding.MatrixCounter, Shielding.RowCounter, Shielding.ColumnCounter)) return 1;
-    if (!ShieldingPASFragments.AllocateMatrix(ShieldingPAS.Header, ShieldingPAS.MatrixCounter, ShieldingPAS.RowCounter, ShieldingPAS.ColumnCounter)) return 1;
-    if(!ShieldingFragments.ParseIndices(argv[1])) return 1;
-    if(!ShieldingPASFragments.ParseIndices(argv[1])) return 1;
-    if(!Chi.ParseIndices(argv[1])) return 1;
-    if(!ChiPAS.ParseIndices(argv[1])) return 1;
-    if (!ChiFragments.AllocateMatrix(Chi.Header, Chi.MatrixCounter, Chi.RowCounter, Chi.ColumnCounter)) return 1;
-    if (!ChiPASFragments.AllocateMatrix(ChiPAS.Header, ChiPAS.MatrixCounter, ChiPAS.RowCounter, ChiPAS.ColumnCounter)) return 1;
-    if(!ChiFragments.ParseIndices(argv[1])) return 1;
-    if(!ChiPASFragments.ParseIndices(argv[1])) return 1;
-  }
-
-  // ---------- Parse the KeySets into an array ---------------
-  if (!KeySet.ParseKeySets(argv[1], Force.RowCounter, Force.MatrixCounter)) return 1;
-  if (!KeySet.ParseManyBodyTerms()) return 1;
-
-  // ---------- Parse fragment files created by 'joiner' into an array -------------
-  if (!EnergyFragments.ParseFragmentMatrix(argv[1], dir, EnergyFragmentSuffix,0,0)) return 1;
-  if (!NoHCorrection) 
-    HcorrectionFragments.ParseFragmentMatrix(argv[1], dir, HcorrectionFragmentSuffix,0,0);
-  if (!ForceFragments.ParseFragmentMatrix(argv[1], dir, ForceFragmentSuffix,0,0)) return 1;
-  if (!NoHessian)
-    if (!HessianFragments.ParseFragmentMatrix(argv[1], dir, HessianFragmentSuffix,0,0)) return 1;
-  if (periode != NULL) { // also look for PAS values
-    if (!ShieldingFragments.ParseFragmentMatrix(argv[1], dir, ShieldingFragmentSuffix, 1, 0)) return 1;
-    if (!ShieldingPASFragments.ParseFragmentMatrix(argv[1], dir, ShieldingPASFragmentSuffix, 1, 0)) return 1;
-    if (!ChiFragments.ParseFragmentMatrix(argv[1], dir, ChiFragmentSuffix, 1, 0)) return 1;
-    if (!ChiPASFragments.ParseFragmentMatrix(argv[1], dir, ChiPASFragmentSuffix, 1, 0)) return 1;
-  }
-
-  // +++++++++++++++ TESTING ++++++++++++++++++++++++++++++
-
-  // print energy and forces to file
-  filename.str("");
-  filename << argv[3] << "/" << "energy-forces.all";
-  output.open(filename.str().c_str(), ios::out);
-  output << endl << "Total Energy" << endl << "==============" << endl << Energy.Header[Energy.MatrixCounter] << endl;
-  for(int j=0;j<Energy.RowCounter[Energy.MatrixCounter];j++) {
-    for(int k=0;k<Energy.ColumnCounter[Energy.MatrixCounter];k++)
-      output << scientific << Energy.Matrix[ Energy.MatrixCounter ][j][k] << "\t";
-    output << endl;
-  }
-  output << endl;
-  
-  output << endl << "Total Forces" << endl << "===============" << endl << Force.Header[Force.MatrixCounter] << endl;
-  for(int j=0;j<Force.RowCounter[Force.MatrixCounter];j++) {
-    for(int k=0;k<Force.ColumnCounter[Force.MatrixCounter];k++)
-      output << scientific << Force.Matrix[ Force.MatrixCounter ][j][k] << "\t";
-    output << endl;
-  }
-  output << endl;
-
-  if (!NoHessian) {
-    output << endl << "Total Hessian" << endl << "===============" << endl << Hessian.Header[Hessian.MatrixCounter] << endl;
-    for(int j=0;j<Hessian.RowCounter[Hessian.MatrixCounter];j++) {
-      for(int k=0;k<Hessian.ColumnCounter[Hessian.MatrixCounter];k++)
-        output << scientific << Hessian.Matrix[ Hessian.MatrixCounter ][j][k] << "\t";
-      output << endl;
-    }
-    output << endl;
-  }
-
-  if (periode != NULL) { // also look for PAS values
-    output << endl << "Total Shieldings" << endl << "===============" << endl << Shielding.Header[Hessian.MatrixCounter] << endl;
-    for(int j=0;j<Shielding.RowCounter[Shielding.MatrixCounter];j++) {
-      for(int k=0;k<Shielding.ColumnCounter[Shielding.MatrixCounter];k++)
-        output << scientific << Shielding.Matrix[ Shielding.MatrixCounter ][j][k] << "\t";
-      output << endl;
-    }
-    output << endl;
-  
-    output << endl << "Total Shieldings PAS" << endl << "===============" << endl << ShieldingPAS.Header[ShieldingPAS.MatrixCounter] << endl;
-    for(int j=0;j<ShieldingPAS.RowCounter[ShieldingPAS.MatrixCounter];j++) {
-      for(int k=0;k<ShieldingPAS.ColumnCounter[ShieldingPAS.MatrixCounter];k++)
-        output << scientific << ShieldingPAS.Matrix[ ShieldingPAS.MatrixCounter ][j][k] << "\t";
-      output << endl;
-    }
-    output << endl;
-
-    output << endl << "Total Chis" << endl << "===============" << endl << Chi.Header[Chi.MatrixCounter] << endl;
-    for(int j=0;j<Chi.RowCounter[Chi.MatrixCounter];j++) {
-      for(int k=0;k<Chi.ColumnCounter[Chi.MatrixCounter];k++)
-        output << scientific << Chi.Matrix[ Chi.MatrixCounter ][j][k] << "\t";
-      output << endl;
-    }
-    output << endl;
-  
-    output << endl << "Total Chis PAS" << endl << "===============" << endl << ChiPAS.Header[ChiPAS.MatrixCounter] << endl;
-    for(int j=0;j<ChiPAS.RowCounter[ChiPAS.MatrixCounter];j++) {
-      for(int k=0;k<ChiPAS.ColumnCounter[ChiPAS.MatrixCounter];k++)
-        output << scientific << ChiPAS.Matrix[ ChiPAS.MatrixCounter ][j][k] << "\t";
-      output << endl;
-    }
-    output << endl;
-  }
-  
-  if (!NoTime) {
-    output << endl << "Total Times" << endl << "===============" << endl << Time.Header[Time.MatrixCounter] << endl;
-    for(int j=0;j<Time.RowCounter[Time.MatrixCounter];j++) {
-      for(int k=0;k<Time.ColumnCounter[Time.MatrixCounter];k++) {
-        output << scientific << Time.Matrix[ Time.MatrixCounter ][j][k] << "\t";
-      }
-      output << endl;
-    }
-    output << endl;
-  }
-  output.close();
-  if (!NoTime)
-    for(int k=0;k<Time.ColumnCounter[Time.MatrixCounter];k++)
-      Time.Matrix[ Time.MatrixCounter ][ Time.RowCounter[Time.MatrixCounter] ][k] = Time.Matrix[ Time.MatrixCounter ][Time.RowCounter[Time.MatrixCounter]-1][k];
-
-  // +++++++++++++++ ANALYZING ++++++++++++++++++++++++++++++
-
-  DoLog(0) && (Log() << Verbose(0) << "Analyzing ..." << endl);
-
-  // ======================================= Creating the data files ==============================================================
-
-  // +++++++++++++++++++++++++++++++++++++++ Plotting Simtime vs Bond Order
-  // +++++++++++++++++++++++++++++++++++++++ Plotting Delta Simtime vs Bond Order
-  if (!NoTime) {
-    if (!OpenOutputFile(output, argv[3], "SimTime-Order.dat" )) return false;
-    if (!OpenOutputFile(output2, argv[3], "DeltaSimTime-Order.dat" )) return false;
-    for(int j=Time.RowCounter[Time.MatrixCounter];j--;)
-      for(int k=Time.ColumnCounter[Time.MatrixCounter];k--;) {
-        Time.Matrix[ Time.MatrixCounter ][j][k] = 0.;
-      }
-    counter = 0;
-    output << "#Order\tFrag.No.\t" << Time.Header[Time.MatrixCounter] << endl;
-    output2 << "#Order\tFrag.No.\t" << Time.Header[Time.MatrixCounter] << endl;
-    for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
-      for(int i=KeySet.FragmentsPerOrder[BondOrder];i--;)
-        for(int j=Time.RowCounter[Time.MatrixCounter];j--;)
-          for(int k=Time.ColumnCounter[Time.MatrixCounter];k--;) {
-            Time.Matrix[ Time.MatrixCounter ][j][k] += Time.Matrix[ KeySet.OrderSet[BondOrder][i] ][j][k];
-          }
-      counter += KeySet.FragmentsPerOrder[BondOrder];
-      output << BondOrder+1 << "\t" << counter;
-      output2 << BondOrder+1 << "\t" << counter;
-      for(int k=0;k<Time.ColumnCounter[Time.MatrixCounter];k++) {
-        output << "\t" << scientific << Time.Matrix[ Time.MatrixCounter ][ Time.RowCounter[Time.MatrixCounter]-1 ][k];
-        if (fabs(Time.Matrix[ Time.MatrixCounter ][ Time.RowCounter[Time.MatrixCounter] ][k]) > MYEPSILON)
-          output2 << "\t" << scientific << Time.Matrix[ Time.MatrixCounter ][ Time.RowCounter[Time.MatrixCounter]-1 ][k] / Time.Matrix[ Time.MatrixCounter ][ Time.RowCounter[Time.MatrixCounter] ][k];
-        else
-          output2 << "\t" << scientific << Time.Matrix[ Time.MatrixCounter ][ Time.RowCounter[Time.MatrixCounter]-1 ][k];
-      }
-      output << endl;
-      output2 << endl;
-    }
-    output.close();
-    output2.close();
-  }
-
-  if (!NoHessian) {
-    // +++++++++++++++++++++++++++++++++++++++ Plotting deviation in hessian to full QM
-    if (!CreateDataDeltaHessianOrderPerAtom(Hessian, HessianFragments, KeySet, argv[3], "DeltaHessian_xx-Order", "Plot of error between approximated hessian and full hessian versus the Bond Order", datum)) return 1;
-
-    if (!CreateDataDeltaFrobeniusOrderPerAtom(Hessian, HessianFragments, KeySet, argv[3], "DeltaFrobeniusHessian_xx-Order", "Plot of error between approximated hessian and full hessian in the frobenius norm versus the Bond Order", datum)) return 1;
-
-    // ++++++++++++++++++++++++++++++++++++++Plotting Hessian vs. Order
-    if (!CreateDataHessianOrderPerAtom(HessianFragments, KeySet, argv[3], "Hessian_xx-Order", "Plot of approximated hessian versus the Bond Order", datum)) return 1;
-    if (!AppendOutputFile(output, argv[3], "Hessian_xx-Order.dat" )) return false;
-    output << endl << "# Full" << endl;
-    for(int j=0;j<Hessian.RowCounter[Hessian.MatrixCounter];j++) {
-      output << j << "\t";
-      for(int k=0;k<Hessian.ColumnCounter[Force.MatrixCounter];k++)
-        output << scientific <<  Hessian.Matrix[ Hessian.MatrixCounter ][j][k] << "\t";
-      output << endl;
-    }
-    output.close();
-  }
-
-  // +++++++++++++++++++++++++++++++++++++++ Plotting shieldings
-  if (periode != NULL) { // also look for PAS values
-    if (!CreateDataDeltaForcesOrderPerAtom(ShieldingPAS, ShieldingPASFragments, KeySet, argv[3], "DeltaShieldingsPAS-Order", "Plot of error between approximated shieldings and full shieldings versus the Bond Order", datum)) return 1;
-    if (!CreateDataForcesOrderPerAtom(ShieldingPASFragments, KeySet, argv[3], "ShieldingsPAS-Order", "Plot of approximated shieldings versus the Bond Order", datum)) return 1;
-    if (!AppendOutputFile(output, argv[3], "ShieldingsPAS-Order.dat" )) return false;
-    output << endl << "# Full" << endl;
-    for(int j=0;j<ShieldingPAS.RowCounter[ShieldingPAS.MatrixCounter];j++) {
-      output << j << "\t";
-      for(int k=0;k<ShieldingPAS.ColumnCounter[ShieldingPAS.MatrixCounter];k++)
-        output << scientific <<  ShieldingPAS.Matrix[ ShieldingPAS.MatrixCounter ][j][k] << "\t"; //*(((k>1) && (k<6))? 1.e6 : 1.) << "\t";
-      output << endl;
-    }
-    output.close();
-    if (!CreateDataDeltaForcesOrderPerAtom(ChiPAS, ChiPASFragments, KeySet, argv[3], "DeltaChisPAS-Order", "Plot of error between approximated Chis and full Chis versus the Bond Order", datum)) return 1;
-    if (!CreateDataForcesOrderPerAtom(ChiPASFragments, KeySet, argv[3], "ChisPAS-Order", "Plot of approximated Chis versus the Bond Order", datum)) return 1;
-    if (!AppendOutputFile(output, argv[3], "ChisPAS-Order.dat" )) return false;
-    output << endl << "# Full" << endl;
-    for(int j=0;j<ChiPAS.RowCounter[ChiPAS.MatrixCounter];j++) {
-      output << j << "\t";
-      for(int k=0;k<ChiPAS.ColumnCounter[ChiPAS.MatrixCounter];k++)
-        output << scientific <<  ChiPAS.Matrix[ ChiPAS.MatrixCounter ][j][k] << "\t"; //*(((k>1) && (k<6))? 1.e6 : 1.) << "\t";
-      output << endl;
-    }
-    output.close();
-  }
-
-
-  // +++++++++++++++++++++++++++++++++++++++ Plotting deviation in energy to full QM
-  if (!CreateDataDeltaEnergyOrder(Energy, EnergyFragments, KeySet, argv[3], "DeltaEnergies-Order", "Plot of error between approximated and full energies energies versus the Bond Order", datum)) return 1;
-
-  // +++++++++++++++++++++++++++++++++++Plotting Energies vs. Order
-  if (!CreateDataEnergyOrder(EnergyFragments, KeySet, argv[3], "Energies-Order", "Plot of approximated energies versus the Bond Order", datum)) return 1;
-
-  // +++++++++++++++++++++++++++++++++++++++ Plotting deviation in forces to full QM
-  if (!CreateDataDeltaForcesOrderPerAtom(Force, ForceFragments, KeySet, argv[3], "DeltaForces-Order", "Plot of error between approximated forces and full forces versus the Bond Order", datum)) return 1;
-
-  // min force
-  if (!CreateDataDeltaForcesOrder(Force, ForceFragments, KeySet, argv[3], "DeltaMinForces-Order", "Plot of min error between approximated forces and full forces versus the Bond Order", datum, CreateMinimumForce)) return 1;
-
-  // mean force
-  if (!CreateDataDeltaForcesOrder(Force, ForceFragments, KeySet, argv[3], "DeltaMeanForces-Order", "Plot of mean error between approximated forces and full forces versus the Bond Order", datum, CreateMeanForce)) return 1;
-
-  // max force
-  if (!CreateDataDeltaForcesOrder(Force, ForceFragments, KeySet, argv[3], "DeltaMaxForces-Order", "Plot of max error between approximated forces and full forces versus the Bond Order", datum, CreateMaximumForce)) return 1;
-
-  // ++++++++++++++++++++++++++++++++++++++Plotting Forces vs. Order
-  if (!CreateDataForcesOrderPerAtom(ForceFragments, KeySet, argv[3], "Forces-Order", "Plot of approximated forces versus the Bond Order", datum)) return 1;
-  if (!AppendOutputFile(output, argv[3], "Forces-Order.dat" )) return false;
-  output << endl << "# Full" << endl;
-  for(int j=0;j<Force.RowCounter[Force.MatrixCounter];j++) {
-    output << j << "\t";
-    for(int k=0;k<Force.ColumnCounter[Force.MatrixCounter];k++)
-      output << scientific <<  Force.Matrix[ Force.MatrixCounter ][j][k] << "\t";
-    output << endl;
-  }
-  output.close();
-  // min force
-  if (!CreateDataForcesOrder(ForceFragments, KeySet, argv[3], "MinForces-Order", "Plot of min approximated forces versus the Bond Order", datum, CreateMinimumForce)) return 1;
-
-  // mean force
-  if (!CreateDataForcesOrder(ForceFragments, KeySet, argv[3], "MeanForces-Order", "Plot of mean approximated forces versus the Bond Order", datum, CreateMeanForce)) return 1;
-
-  // max force
-  if (!CreateDataForcesOrder(ForceFragments, KeySet, argv[3], "MaxForces-Order", "Plot of max approximated forces versus the Bond Order", datum, CreateMaximumForce)) return 1;
-
-  // ++++++++++++++++++++++++++++++++++++++Plotting vector sum (should be 0) vs. bond order
-  if (!CreateDataForcesOrder(ForceFragments, KeySet, argv[3], "VectorSum-Order", "Plot of vector sum of the approximated forces versus the Bond Order", datum, CreateVectorSumForce)) return 1;
-
-  // +++++++++++++++++++++++++++++++Plotting energyfragments vs. order
-  if (!CreateDataFragment(EnergyFragments, KeySet, argv[3], "Energies-Fragment", "Plot of fragment energy versus the Fragment No", datum, CreateEnergy)) return 1;
-  if (!CreateDataFragment(EnergyFragments, KeySet, argv[3], "Energies-FragmentOrder", "Plot of fragment energy of each Fragment No vs. Bond Order", datum, CreateEnergy)) return 1;
-  if (!CreateDataFragmentOrder(EnergyFragments, KeySet, argv[3], "MaxEnergies-FragmentOrder", "Plot of maximum of fragment energy vs. Bond Order", datum, CreateMaxFragmentOrder)) return 1;
-  if (!CreateDataFragmentOrder(EnergyFragments, KeySet, argv[3], "MinEnergies-FragmentOrder", "Plot of minimum of fragment energy vs. Bond Order", datum, CreateMinFragmentOrder)) return 1;
-
-  // +++++++++++++++++++++++++++++++Ploting min/mean/max forces for each fragment
-  // min force
-  if (!CreateDataFragment(ForceFragments, KeySet, argv[3], "MinForces-Fragment", "Plot of min approximated forces versus the Fragment No", datum, CreateMinimumForce)) return 1;
-
-  // mean force
-  if (!CreateDataFragment(ForceFragments, KeySet, argv[3], "MeanForces-Fragment", "Plot of mean approximated forces versus the Fragment No", datum, CreateMeanForce)) return 1;
-
-  // max force
-  if (!CreateDataFragment(ForceFragments, KeySet, argv[3], "MaxForces-Fragment", "Plot of max approximated forces versus the Fragment No", datum, CreateMaximumForce)) return 1;
-
-  // +++++++++++++++++++++++++++++++Ploting min/mean/max forces for each fragment per order
-  // min force
-  if (!CreateDataFragment(ForceFragments, KeySet, argv[3], "MinForces-FragmentOrder", "Plot of min approximated forces of each Fragment No vs. Bond Order", datum, CreateMinimumForce)) return 1;
-
-  // mean force
-  if (!CreateDataFragment(ForceFragments, KeySet, argv[3], "MeanForces-FragmentOrder", "Plot of mean approximated forces of each Fragment No vs. Bond Order", datum, CreateMeanForce)) return 1;
-
-  // max force
-  if (!CreateDataFragment(ForceFragments, KeySet, argv[3], "MaxForces-FragmentOrder", "Plot of max approximated forces of each Fragment No vs. Bond Order", datum, CreateMaximumForce)) return 1;
-
-  // ======================================= Creating the plot files ==============================================================
-
-  Orderxrange << "[1:" << KeySet.Order << "]";
-  Fragmentxrange << "[0:" << KeySet.FragmentCounter+1 << "]";
-  yrange.str("[1e-8:1e+1]");
-  
-  if (!NoTime) {
-    // +++++++++++++++++++++++++++++++++++++++ Plotting Simtime vs Bond Order
-    if (!CreatePlotOrder(Time, KeySet, argv[3], "SimTime-Order", 1, "below", "y", "",  1, 1, "bond order k", "Evaluation time [s]", Orderxrange.str().c_str(), "", "1" , "with linespoints", EnergyPlotLine)) return 1;
-  }
-  
-  // +++++++++++++++++++++++++++++++++++++++ Plotting deviation in energy to full QM
-  if (!CreatePlotOrder(Energy, KeySet, argv[3], "DeltaEnergies-Order", 1, "outside", "y", "",  1, 1, "bond order k", "absolute error in energy [Ht]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with linespoints", AbsEnergyPlotLine)) return 1;
-
-  // +++++++++++++++++++++++++++++++++++Plotting Energies vs. Order
-  if (!CreatePlotOrder(Energy, KeySet, argv[3], "Energies-Order", 1, "outside", "", "",  1, 1, "bond order k", "approximate energy [Ht]", Orderxrange.str().c_str(), "", "1" , "with linespoints", EnergyPlotLine)) return 1;
-
-  // +++++++++++++++++++++++++++++++++++++++ Plotting deviation in forces to full QM
-  yrange.str("[1e-8:1e+0]");
-  // min force
-  if (!CreatePlotOrder(Force, KeySet, argv[3], "DeltaMinForces-Order", 2, "top right", "y", "",  1, 1, "bond order k", "absolute error in min force [Ht/a.u.]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with linespoints", ForceMagnitudePlotLine)) return 1;
-
-  // mean force
-  if (!CreatePlotOrder(Force, KeySet, argv[3], "DeltaMeanForces-Order", 2, "top right", "y", "",  1, 1, "bond order k", "absolute error in mean force [Ht/a.u.]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with linespoints", AbsFirstForceValuePlotLine)) return 1;
-
-  // max force
-  if (!CreatePlotOrder(Force, KeySet, argv[3], "DeltaMaxForces-Order", 2, "top right", "y", "",  1, 1, "bond order k", "absolute error in max force [Ht/a.u.]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with linespoints", ForceMagnitudePlotLine)) return 1;
-
-  // min/mean/max comparison for total force
-  if(!OpenOutputFile(output, argv[3], "DeltaMinMeanMaxTotalForce-Order.pyx")) return 1;
-  CreatePlotHeader(output, "DeltaMinMeanMaxTotalForce-Order", 1, "bottom left", "y", NULL,  1, 1, "bond order k", "absolute error in total forces [Ht/a.u.]");
-  output << "plot " << Orderxrange.str().c_str() << " [1e-8:1e+0] \\" << endl;
-  output << "'DeltaMinForces-Order.dat' title 'minimum' using 1:(sqrt($" << 8 << "*$" << 8 << "+$" << 8+1 << "*$" << 8+1 << "+$" << 8+2 << "*$" << 8+2 << ")) with linespoints, \\" << endl;
-  output << "'DeltaMeanForces-Order.dat' title 'mean' using 1:(abs($" << 8 << ")) with linespoints, \\" << endl;
-  output << "'DeltaMaxForces-Order.dat' title 'maximum' using 1:(sqrt($" << 8 << "*$" << 8 << "+$" << 8+1 << "*$" << 8+1 << "+$" << 8+2 << "*$" << 8+2 << ")) with linespoints" << endl;
-  output.close();
-
-  // ++++++++++++++++++++++++++++++++++++++Plotting Forces vs. Order
-  // min force
-  if (!CreatePlotOrder(Force, KeySet, argv[3], "MinForces-Order", 2, "bottom right", "y", "",  1, 1, "bond order k", "absolute approximated min force [Ht/a.u.]", Orderxrange.str().c_str(), "", "1" , "with linespoints", ForceMagnitudePlotLine)) return 1;
-
-  // mean force
-  if (!CreatePlotOrder(Force, KeySet, argv[3], "MeanForces-Order", 2, "bottom right", "y", "",  1, 1, "bond order k", "absolute approximated mean force [Ht/a.u.]", Orderxrange.str().c_str(), "", "1" , "with linespoints", AbsFirstForceValuePlotLine)) return 1;
-
-  // max force
-  if (!CreatePlotOrder(Force, KeySet, argv[3], "MaxForces-Order", 2, "bottom right", "y", "",  1, 1, "bond order k", "absolute approximated max force [Ht/a.u.]", Orderxrange.str().c_str(), "", "1" , "with linespoints", ForceMagnitudePlotLine)) return 1;
-
-  // min/mean/max comparison for total force
-  if(!OpenOutputFile(output, argv[3],"MinMeanMaxTotalForce-Order.pyx")) return 1;
-  CreatePlotHeader(output, "MinMeanMaxTotalForce-Order", 1, "bottom left", "y", NULL, 1, 1, "bond order k", "absolute total force [Ht/a.u.]");
-  output << "plot "<< Orderxrange.str().c_str() << " [1e-8:1e+0] \\" << endl;
-  output << "'MinForces-Order.dat' title 'minimum' using 1:(sqrt($" << 8 << "*$" << 8 << "+$" << 8+1 << "*$" << 8+1 << "+$" << 8+2 << "*$" << 8+2 << ")) with linespoints, \\" << endl;
-  output << "'MeanForces-Order.dat' title 'mean' using 1:(abs($" << 8 << ")) with linespoints, \\" << endl;
-  output << "'MaxForces-Order.dat' title 'maximum' using 1:(sqrt($" << 8 << "*$" << 8 << "+$" << 8+1 << "*$" << 8+1 << "+$" << 8+2 << "*$" << 8+2 << ")) with linespoints" << endl;
-  output.close();
-
-  // ++++++++++++++++++++++++++++++++++++++Plotting vector sum vs. Order
-
-  if (!CreatePlotOrder(Force, KeySet, argv[3], "VectorSum-Order", 2, "bottom right", "y" ,"", 1, 1, "bond order k", "vector sum of approximated forces [Ht/a.u.]", Orderxrange.str().c_str(), "", "1" , "with linespoints", ForceMagnitudePlotLine)) return 1;
-
-  // +++++++++++++++++++++++++++++++Plotting energyfragments vs. order
-  yrange.str("");
-  yrange << "[" << EnergyFragments.FindMinValue() << ":" << EnergyFragments.FindMaxValue() << "]";
-  if (!CreatePlotOrder(EnergyFragments, KeySet, argv[3], "Energies-Fragment", 5, "below", "y", "", 1, 5, "fragment number", "Energies of each fragment [Ht]", Fragmentxrange.str().c_str(), yrange.str().c_str(), "2" , "with points", AbsEnergyPlotLine)) return 1;
-  if (!CreatePlotOrder(EnergyFragments, KeySet, argv[3], "Energies-FragmentOrder", 5, "below", "y", "", 1, 1, "bond order", "Energies of each fragment [Ht]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with points", AbsEnergyPlotLine)) return 1;
-  if (!CreatePlotOrder(EnergyFragments, KeySet, argv[3], "MaxEnergies-FragmentOrder", 5, "below", "y", "", 1, 1, "bond order", "Maximum fragment energy [Ht]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with linespoints", AbsEnergyPlotLine)) return 1;
-  if (!CreatePlotOrder(EnergyFragments, KeySet, argv[3], "MinEnergies-FragmentOrder", 5, "below", "y", "", 1, 1, "bond order", "Minimum fragment energy [Ht]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with linespoints", AbsEnergyPlotLine)) return 1;
-
-  // +++++++++++++++++++++++++++++++=Ploting min/mean/max forces for each fragment
-  yrange.str("");
-  yrange << "[" << ForceFragments.FindMinValue() << ":" << ForceFragments.FindMaxValue()<< "]";
-  // min
-  if (!CreatePlotOrder(ForceFragments, KeySet, argv[3], "MinForces-Fragment", 5, "below", "y", "set boxwidth 0.2", 1, 5, "fragment number", "minimum of approximated forces [Ht/a.u.]", Fragmentxrange.str().c_str(), yrange.str().c_str(), "2" , "with boxes fillcolor", BoxesForcePlotLine)) return 1;
-
-  // mean
-  if (!CreatePlotOrder(ForceFragments, KeySet, argv[3], "MeanForces-Fragment", 5, "below", "y", "set boxwidth 0.2", 1, 5, "fragment number", "mean of approximated forces [Ht/a.u.]", Fragmentxrange.str().c_str(), yrange.str().c_str(), "2" , "with boxes fillcolor", BoxesFirstForceValuePlotLine)) return 1;
-
-  // max
-  if (!CreatePlotOrder(ForceFragments, KeySet, argv[3], "MaxForces-Fragment", 5, "below", "y", "set boxwidth 0.2", 1, 5, "fragment number", "maximum of approximated forces [Ht/a.u.]", Fragmentxrange.str().c_str(), yrange.str().c_str(), "2" , "with boxes fillcolor", BoxesForcePlotLine)) return 1;
-
-  // +++++++++++++++++++++++++++++++=Ploting min/mean/max forces for each fragment per bond order
-  // min
-  if (!CreatePlotOrder(ForceFragments, KeySet, argv[3], "MinForces-FragmentOrder", 5, "below", "y", "set boxwidth 0.2", 1, 1, "bond order", "minimum of approximated forces [Ht/a.u.]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with boxes fillcolor", BoxesForcePlotLine)) return 1;
-
-  // mean
-  if (!CreatePlotOrder(ForceFragments, KeySet, argv[3], "MeanForces-FragmentOrder", 5, "below", "y", "set boxwidth 0.2", 1, 1, "bond order", "mean of approximated forces [Ht/a.u.]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with boxes fillcolor", BoxesFirstForceValuePlotLine)) return 1;
-
-  // max
-  if (!CreatePlotOrder(ForceFragments, KeySet, argv[3], "MaxForces-FragmentOrder", 5, "below", "y", "set boxwidth 0.2", 1, 1, "bond order", "maximum of approximated forces [Ht/a.u.]", Orderxrange.str().c_str(), yrange.str().c_str(), "1" , "with boxes fillcolor", BoxesForcePlotLine)) return 1;
-
-  // +++++++++++++++++++++++++++++++=Ploting approximated and true shielding for each atom
-  if (periode != NULL) { // also look for PAS values
-    if(!OpenOutputFile(output, argv[3], "ShieldingsPAS-Order.pyx")) return 1;
-    if(!OpenOutputFile(output2, argv[3], "DeltaShieldingsPAS-Order.pyx")) return 1;
-    CreatePlotHeader(output, "ShieldingsPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical shielding value [ppm]");
-    CreatePlotHeader(output2, "DeltaShieldingsPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical shielding value [ppm]");
-    double step=0.8/KeySet.Order;
-    output << "set boxwidth " << step << endl;
-    output << "plot [0:" << ShieldingPAS.RowCounter[ShieldingPAS.MatrixCounter]+10 << "]\\" << endl;
-    output2 << "plot [0:" << ShieldingPAS.RowCounter[ShieldingPAS.MatrixCounter]+10 << "]\\" << endl;
-    for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
-      output << "'ShieldingsPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1+" << step*(double)BondOrder << "):7 with boxes, \\" << endl;
-      output2 << "'DeltaShieldingsPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1):7 with linespoints";
-      if (BondOrder-1 != KeySet.Order)
-        output2 << ", \\" << endl;
-    }
-    output << "'ShieldingsPAS-Order.dat' index " << KeySet.Order << " title 'Full' using ($1+" << step*(double)KeySet.Order << "):7 with boxes" << endl;
-    output2.close();  
-
-    if(!OpenOutputFile(output, argv[3], "ChisPAS-Order.pyx")) return 1;
-    if(!OpenOutputFile(output2, argv[3], "DeltaChisPAS-Order.pyx")) return 1;
-    CreatePlotHeader(output, "ChisPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical Chi value [ppm]");
-    CreatePlotHeader(output2, "DeltaChisPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical Chi value [ppm]");
-    output << "set boxwidth " << step << endl;
-    output << "plot [0:" << ChiPAS.RowCounter[ChiPAS.MatrixCounter]+10 << "]\\" << endl;
-    output2 << "plot [0:" << ChiPAS.RowCounter[ChiPAS.MatrixCounter]+10 << "]\\" << endl;
-    for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
-      output << "'ChisPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1+" << step*(double)BondOrder << "):7 with boxes, \\" << endl;
-      output2 << "'DeltaChisPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1):7 with linespoints";
-      if (BondOrder-1 != KeySet.Order)
-        output2 << ", \\" << endl;
-    }
-    output << "'ChisPAS-Order.dat' index " << KeySet.Order << " title 'Full' using ($1+" << step*(double)KeySet.Order << "):7 with boxes" << endl;
-    output.close();  
-    output2.close();  
-
-    if(!OpenOutputFile(output, argv[3], "ChisPAS-Order.pyx")) return 1;
-    if(!OpenOutputFile(output2, argv[3], "DeltaChisPAS-Order.pyx")) return 1;
-    CreatePlotHeader(output, "ChisPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical Chi value [ppm]");
-    CreatePlotHeader(output2, "DeltaChisPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical Chi value [ppm]");
-    output << "set boxwidth " << step << endl;
-    output << "plot [0:" << ChiPAS.RowCounter[ChiPAS.MatrixCounter]+10 << "]\\" << endl;
-    output2 << "plot [0:" << ChiPAS.RowCounter[ChiPAS.MatrixCounter]+10 << "]\\" << endl;
-    for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
-      output << "'ChisPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1+" << step*(double)BondOrder << "):7 with boxes, \\" << endl;
-      output2 << "'DeltaChisPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1):7 with linespoints";
-      if (BondOrder-1 != KeySet.Order)
-        output2 << ", \\" << endl;
-    }
-    output << "'ChisPAS-Order.dat' index " << KeySet.Order << " title 'Full' using ($1+" << step*(double)KeySet.Order << "):7 with boxes" << endl;
-    output.close();  
-    output2.close();  
-  }
-
-  // create Makefile
-  if(!OpenOutputFile(output, argv[3], "Makefile")) return 1;
-  output << "PYX = $(shell ls *.pyx)" << endl << endl;
-  output << "EPS = $(PYX:.pyx=.eps)" << endl << endl;
-  output << "%.eps: %.pyx" << endl;
-  output << "\t~/build/pyxplot/pyxplot $<" << endl << endl;
-  output << "all: $(EPS)" << endl << endl;
-  output << ".PHONY: clean" << endl;
-  output << "clean:" << endl;
-  output << "\trm -rf $(EPS)" << endl;
-  output.close();
-
-  // ++++++++++++++++ exit ++++++++++++++++++++++++++++++++++
-  delete(periode);
-  delete[](dir);
-  DoLog(0) && (Log() << Verbose(0) << "done." << endl);
-  return 0;
-};
-
-//============================ END ===========================
Index: src/atom.cpp
===================================================================
--- src/atom.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/atom.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -23,6 +23,5 @@
 #include "CodePatterns/Log.hpp"
 #include "config.hpp"
-#include "element.hpp"
-#include "parser.hpp"
+#include "Element/element.hpp"
 #include "LinearAlgebra/Vector.hpp"
 #include "World.hpp"
@@ -96,7 +95,7 @@
 void atom::CorrectFather()
 {
-  if (father->father == father)   // same atom in copy's father points to itself
-    father = this;  // set father to itself (copy of a whole molecule)
-  else
+  if (father->father != father)   // same atom in copy's father points to itself
+//    father = this;  // set father to itself (copy of a whole molecule)
+//  else
    father = father->father;  // set father to original's father
 
Index: src/atom.hpp
===================================================================
--- src/atom.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/atom.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,5 +26,5 @@
 #include "atom_graphnode.hpp"
 #include "atom_particleinfo.hpp"
-#include "TesselPoint.hpp"
+#include "Tesselation/TesselPoint.hpp"
 #include "types.hpp"
 
Index: src/atom_atominfo.cpp
===================================================================
--- src/atom_atominfo.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/atom_atominfo.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -23,7 +23,7 @@
 #include "CodePatterns/Verbose.hpp"
 #include "config.hpp"
-#include "element.hpp"
-#include "parser.hpp"
-#include "periodentafel.hpp"
+#include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
+#include "Fragmentation/ForceMatrix.hpp"
 #include "World.hpp"
 #include "WorldTime.hpp"
@@ -35,5 +35,5 @@
  */
 AtomInfo::AtomInfo() :
-  AtomicElement(NULL),
+  AtomicElement(-1),
   FixedIon(false)
 {
@@ -60,5 +60,5 @@
 
 AtomInfo::AtomInfo(const VectorInterface &_v) :
-    AtomicElement(NULL),
+    AtomicElement(-1),
     FixedIon(false)
 {
@@ -89,5 +89,9 @@
 const element *AtomInfo::getType() const
 {
-  return AtomicElement;
+  const element *elem = World::getInstance().getPeriode()->FindElement(AtomicElement);
+  ASSERT(elem != NULL,
+      "AtomInfo::getType() - there is not element stored under Z="+
+      toString(AtomicElement)+" in the periodentafel.");
+  return elem;
 }
 
@@ -121,4 +125,6 @@
 void AtomInfo::set(size_t i, const double value)
 {
+  OBSERVE;
+  NOTIFY(AtomObservable::PositionChanged);
   ASSERT(AtomicPosition.size() > WorldTime::getTime(),
       "AtomInfo::set() - Access out of range: "
@@ -146,11 +152,21 @@
 }
 
-void AtomInfo::setType(const element* _type) {
-  AtomicElement = _type;
-}
-
-void AtomInfo::setType(const int Z) {
+void AtomInfo::setType(const element* _type)
+{
+  if (_type->getNumber() != AtomicElement) {
+    OBSERVE;
+    NOTIFY(AtomObservable::ElementChanged);
+    AtomicElement = _type->getNumber();
+  }
+}
+
+void AtomInfo::setType(const int Z)
+{
   const element *elem = World::getInstance().getPeriode()->FindElement(Z);
-  setType(elem);
+  if (elem != NULL) {
+    OBSERVE;
+    NOTIFY(AtomObservable::ElementChanged);
+    AtomicElement = Z;
+  }
 }
 
@@ -187,4 +203,6 @@
 void AtomInfo::setAtomicVelocity(const Vector &_newvelocity)
 {
+  OBSERVE;
+  NOTIFY(AtomObservable::VelocityChanged);
   ASSERT(WorldTime::getTime() < AtomicVelocity.size(),
       "AtomInfo::setAtomicVelocity() - Access out of range: "
@@ -196,4 +214,7 @@
 void AtomInfo::setAtomicVelocityAtStep(const unsigned int _step, const Vector &_newvelocity)
 {
+  OBSERVE;
+  if (WorldTime::getTime() == _step)
+    NOTIFY(AtomObservable::VelocityChanged);
   const unsigned int size = AtomicVelocity.size();
   ASSERT(_step <= size,
@@ -229,4 +250,6 @@
 void AtomInfo::setAtomicForce(const Vector &_newforce)
 {
+  OBSERVE;
+  NOTIFY(AtomObservable::VelocityChanged);
   ASSERT(WorldTime::getTime() < AtomicForce.size(),
       "AtomInfo::setAtomicForce() - Access out of range: "
@@ -238,4 +261,7 @@
 void AtomInfo::setAtomicForceAtStep(const unsigned int _step, const Vector &_newforce)
 {
+  OBSERVE;
+  if (WorldTime::getTime() == _step)
+    NOTIFY(AtomObservable::VelocityChanged);
   const unsigned int size = AtomicForce.size();
   ASSERT(_step <= size,
@@ -258,4 +284,6 @@
 void AtomInfo::setFixedIon(const bool _fixedion)
 {
+  OBSERVE;
+  NOTIFY(AtomObservable::PropertyChanged);
   FixedIon = _fixedion;
 }
@@ -263,4 +291,6 @@
 void AtomInfo::setPosition(const Vector& _vector)
 {
+  OBSERVE;
+  NOTIFY(AtomObservable::PositionChanged);
   ASSERT(WorldTime::getTime() < AtomicPosition.size(),
       "AtomInfo::setPosition() - Access out of range: "
@@ -273,4 +303,7 @@
 void AtomInfo::setPositionAtStep(unsigned int _step, const Vector& _vector)
 {
+  OBSERVE;
+  if (WorldTime::getTime() == _step)
+    NOTIFY(AtomObservable::PositionChanged);
   const unsigned int size = AtomicPosition.size();
   ASSERT(_step <= size,
@@ -289,4 +322,6 @@
 const VectorInterface& AtomInfo::operator+=(const Vector& b)
 {
+  OBSERVE;
+  NOTIFY(AtomObservable::PositionChanged);
   ASSERT(WorldTime::getTime() < AtomicPosition.size(),
       "AtomInfo::operator+=() - Access out of range: "
@@ -299,4 +334,6 @@
 const VectorInterface& AtomInfo::operator-=(const Vector& b)
 {
+  OBSERVE;
+  NOTIFY(AtomObservable::PositionChanged);
   ASSERT(WorldTime::getTime() < AtomicPosition.size(),
       "AtomInfo::operator-=() - Access out of range: "
@@ -367,4 +404,6 @@
 VectorInterface &AtomInfo::operator=(const Vector& _vector)
 {
+  OBSERVE;
+  NOTIFY(AtomObservable::PositionChanged);
   ASSERT(WorldTime::getTime() < AtomicPosition.size(),
       "AtomInfo::operator=() - Access out of range: "
@@ -377,4 +416,6 @@
 void AtomInfo::ScaleAll(const double *factor)
 {
+  OBSERVE;
+  NOTIFY(AtomObservable::PositionChanged);
   ASSERT(WorldTime::getTime() < AtomicPosition.size(),
       "AtomInfo::ScaleAll() - Access out of range: "
@@ -386,4 +427,6 @@
 void AtomInfo::ScaleAll(const Vector &factor)
 {
+  OBSERVE;
+  NOTIFY(AtomObservable::PositionChanged);
   ASSERT(WorldTime::getTime() < AtomicPosition.size(),
       "AtomInfo::ScaleAll() - Access out of range: "
@@ -395,4 +438,6 @@
 void AtomInfo::Scale(const double factor)
 {
+  OBSERVE;
+  NOTIFY(AtomObservable::PositionChanged);
   ASSERT(WorldTime::getTime() < AtomicPosition.size(),
       "AtomInfo::Scale() - Access out of range: "
@@ -404,4 +449,6 @@
 void AtomInfo::Zero()
 {
+  OBSERVE;
+  NOTIFY(AtomObservable::PositionChanged);
   ASSERT(WorldTime::getTime() < AtomicPosition.size(),
       "AtomInfo::Zero() - Access out of range: "
@@ -413,4 +460,6 @@
 void AtomInfo::One(const double one)
 {
+  OBSERVE;
+  NOTIFY(AtomObservable::PositionChanged);
   ASSERT(WorldTime::getTime() < AtomicPosition.size(),
       "AtomInfo::One() - Access out of range: "
@@ -422,4 +471,6 @@
 void AtomInfo::LinearCombinationOfVectors(const Vector &x1, const Vector &x2, const Vector &x3, const double * const factors)
 {
+  OBSERVE;
+  NOTIFY(AtomObservable::PositionChanged);
   ASSERT(WorldTime::getTime() < AtomicPosition.size(),
       "AtomInfo::LinearCombinationOfVectors() - Access out of range: "
@@ -432,5 +483,6 @@
  *  returns the kinetic energy of this atom at a given time step
  */
-double AtomInfo::getKineticEnergy(const unsigned int _step) const{
+double AtomInfo::getKineticEnergy(const unsigned int _step) const
+{
   ASSERT(_step < AtomicPosition.size(),
       "AtomInfo::getKineticEnergy() - Access out of range: "
@@ -440,5 +492,6 @@
 }
 
-Vector AtomInfo::getMomentum(const unsigned int _step) const{
+Vector AtomInfo::getMomentum(const unsigned int _step) const
+{
   ASSERT(_step < AtomicPosition.size(),
       "AtomInfo::getMomentum() - Access out of range: "
@@ -463,6 +516,7 @@
 }
 
-double AtomInfo::getMass() const{
-  return AtomicElement->getMass();
+double AtomInfo::getMass() const
+{
+  return getType()->getMass();
 }
 
@@ -475,4 +529,10 @@
   if (dest == src)  // self assignment check
     return;
+
+  if (WorldTime::getTime() == dest){
+    NOTIFY(AtomObservable::PositionChanged);
+    NOTIFY(AtomObservable::VelocityChanged);
+    NOTIFY(AtomObservable::ForceChanged);
+  }
 
   ASSERT(dest < AtomicPosition.size(),
Index: src/atom_atominfo.hpp
===================================================================
--- src/atom_atominfo.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/atom_atominfo.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -21,4 +21,8 @@
 #include <vector>
 
+#include "atom_observable.hpp"
+
+#include "types.hpp"
+
 #include "LinearAlgebra/Vector.hpp"
 #include "LinearAlgebra/VectorInterface.hpp"
@@ -33,5 +37,5 @@
 /********************************************** declarations *******************************/
 
-class AtomInfo : public VectorInterface {
+class AtomInfo : public VectorInterface, public virtual AtomObservable  {
 
 public:
@@ -261,5 +265,5 @@
 
 private:
-  const element *AtomicElement;  //!< pointing to element
+  atomicNumber_t AtomicElement;          //!< contains atomic number (i.e. Z of element) or "-1" if unset
   bool FixedIon;
 };
Index: src/atom_bondedparticle.cpp
===================================================================
--- src/atom_bondedparticle.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/atom_bondedparticle.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,5 +26,6 @@
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
+#include "WorldTime.hpp"
 
 /** Constructor of class BondedParticle.
@@ -39,8 +40,5 @@
 BondedParticle::~BondedParticle()
 {
-  const size_t max = ListOfBonds.size();
-  for (size_t i = 0; i < max; ++i) {
-    ClearBondsAtStep(i);
-  }
+  removeAllBonds();
 };
 
@@ -93,13 +91,19 @@
 
 /**
- * Adds a bond between this bonded particle and another. Does nothing if this
+ * Adds a bond between this bonded particle and another. Returns present instance if this
  * bond already exists.
  *
  * @param _step time step to access
- * \param bonding partner
- */
-void BondedParticle::addBond(const unsigned int _step, BondedParticle* Partner) {
-  if (IsBondedTo(_step, Partner)) {
-    return;
+ * @param bonding partner
+ * @return const reference to created bond or to already present bonds
+ */
+const bond * BondedParticle::addBond(const unsigned int _step, BondedParticle* Partner)
+{
+  const BondList &bondlist = getListOfBondsAtStep(_step);
+  for (BondList::const_iterator runner = bondlist.begin();
+      runner != bondlist.end();
+      runner++) {
+    if ((*runner)->Contains(Partner))
+      return *runner;
   }
 
@@ -107,4 +111,33 @@
   RegisterBond(_step, newBond);
   Partner->RegisterBond(_step, newBond);
+
+  return newBond;
+}
+
+/** Removes a bond for this atom.
+ *
+ * @param Binder bond to remove
+ */
+void BondedParticle::removeBond(bond * binder)
+{
+  UnregisterBond(binder);
+}
+
+/** Removes all bonds and their instances, too.
+ *
+ */
+void BondedParticle::removeAllBonds()
+{
+  OBSERVE;
+  NOTIFY(BondedParticle::BondsChanged);
+  for (size_t index = 0; index < ListOfBonds.size(); ++index)
+  {
+    for (BondList::iterator iter = ListOfBonds[index].begin();
+        !ListOfBonds[index].empty();
+        iter = ListOfBonds[index].begin()) {
+      delete (*iter);
+      // erase is done by bond::~bond()
+    }
+  }
 }
 
@@ -115,10 +148,14 @@
 bool BondedParticle::RegisterBond(const unsigned int _step, bond *Binder)
 {
+  OBSERVE;
   bool status = false;
   if (Binder != NULL) {
     if (Binder->Contains(this)) {
+      if (WorldTime::getTime() == _step)
+        NOTIFY(AtomObservable::BondsChanged);
       //LOG(3,"INFO: Registering bond "<< *Binder << " with atom " << *this << " at step " << _step);
-      BondList& ListOfBonds = getListOfBondsAtStep(_step);
-      ListOfBonds.push_back(Binder);
+      if (ListOfBonds.size() <= _step)
+        ListOfBonds.resize(_step+1);
+      ListOfBonds[_step].push_back(Binder);
       status = true;
     } else {
@@ -137,9 +174,11 @@
 bool BondedParticle::UnregisterBond(bond *Binder)
 {
+  OBSERVE;
   bool status = false;
   ASSERT(Binder != NULL, "BondedParticle::UnregisterBond() - Binder is NULL.");
   const int step = ContainsBondAtStep(Binder);
   if (step != -1) {
-    //LOG(3,"INFO: Unregistering bond "<< *Binder << " from list " << &ListOfBonds << " of atom " << *this << " at step " << step);
+    NOTIFY(AtomObservable::BondsChanged);
+    //LOG(0,"INFO: Unregistering bond "<< *Binder << " from list " << &ListOfBonds << " of atom " << *this << " at step " << step);
     ListOfBonds[step].remove(Binder);
     status = true;
@@ -164,4 +203,7 @@
 void BondedParticle::ClearBondsAtStep(const unsigned int _step)
 {
+  OBSERVE;
+  if (WorldTime::getTime() == _step)
+    NOTIFY(AtomObservable::BondsChanged);
   //LOG(3,"INFO: Clearing all bonds of " << *this << ": " << ListOfBonds[_step]);
   for (BondList::iterator iter = (ListOfBonds[_step]).begin();
@@ -178,5 +220,5 @@
  * @return >=0 - first time step where bond appears, -1 - bond not present in lists
  */
-int BondedParticle::ContainsBondAtStep(bond *Binder)
+int BondedParticle::ContainsBondAtStep(bond *Binder) const
 {
   int step = -1;
@@ -205,4 +247,6 @@
 int BondedParticle::CorrectBondDegree()
 {
+  OBSERVE;
+  NOTIFY(AtomObservable::BondsChanged);
   int NoBonds = 0;
   int OtherNoBonds = 0;
@@ -238,4 +282,19 @@
 };
 
+/** Sets the weight of all connected bonds to one.
+ */
+void BondedParticle::resetBondDegree()
+{
+  OBSERVE;
+  NOTIFY(BondedParticle::BondsChanged);
+  for (std::vector<BondList>::iterator Runner = ListOfBonds.begin();
+      Runner != ListOfBonds.end();
+      ++Runner)
+    for (BondList::iterator BondRunner = (*Runner).begin();
+        BondRunner != (*Runner).end();
+        ++BondRunner)
+      (*BondRunner)->BondDegree = 1;
+};
+
 /** Counts the number of bonds weighted by bond::BondDegree.
    * @param _step time step to access
Index: src/atom_bondedparticle.hpp
===================================================================
--- src/atom_bondedparticle.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/atom_bondedparticle.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -37,12 +37,12 @@
   virtual ~BondedParticle();
 
-  void addBond(const unsigned int _step, BondedParticle* Partner);
-  bool RegisterBond(const unsigned int _step, bond *Binder);
-  bool UnregisterBond(bond *Binder);
+  const bond * addBond(const unsigned int _step, BondedParticle* Partner);
+  void removeBond(bond *binder);
+  void removeAllBonds();
   bool IsBondedTo(const unsigned int _step, BondedParticle * const BondPartner) const;
-  void UnregisterAllBond(const unsigned int _step);
   void ClearBondsAtStep(const unsigned int _step);
   int CountBonds() const;
   int CorrectBondDegree();
+  void resetBondDegree();
   void OutputBondOfAtom(std::ostream &ost) const;
   void OutputAdjacency(ofstream * const AdjacencyFile) const;
@@ -52,6 +52,10 @@
   std::ostream & operator << (std::ostream &ost) const;
 
-private:
-  int ContainsBondAtStep(bond *Binder);
+protected:
+  bool RegisterBond(const unsigned int _step, bond *Binder);
+  bool UnregisterBond(bond *Binder);
+  void UnregisterAllBond(const unsigned int _step);
+
+  int ContainsBondAtStep(bond *Binder) const;
 
 };
Index: src/atom_bondedparticleinfo.cpp
===================================================================
--- src/atom_bondedparticleinfo.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/atom_bondedparticleinfo.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -27,4 +27,7 @@
 #include "atom_bondedparticleinfo.hpp"
 
+
+BondList BondedParticleInfo::emptyList;
+
 /** Constructor of class BondedParticleInfo.
  */
@@ -47,43 +50,45 @@
 const BondList& BondedParticleInfo::getListOfBonds() const
 {
-  ASSERT(WorldTime::getTime() < ListOfBonds.size(),
-      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
-      +toString(WorldTime::getTime())
-      +" not in [0,"+toString(ListOfBonds.size())+").");
-  return ListOfBonds[WorldTime::getTime()];
+  if(WorldTime::getTime() < ListOfBonds.size())
+    return ListOfBonds[WorldTime::getTime()];
+  else
+    return emptyList;
 }
 
-BondList& BondedParticleInfo::getListOfBonds()
-{
-  const unsigned int size = ListOfBonds.size();
-  ASSERT(WorldTime::getTime() <= size,
-      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
-      +toString(WorldTime::getTime())
-      +" not in [0,"+toString(size)+"].");
-  if (WorldTime::getTime() == size) {
-    UpdateSteps();
-  }
-  return ListOfBonds[WorldTime::getTime()];
-}
+//BondList& BondedParticleInfo::getListOfBonds()
+//{
+//  // todo: here we actually need a container on whose destruction notifiy is emitted, i.e.
+//  // similar or simply an ObservedContainer.
+//  OBSERVE;
+//  NOTIFY(AtomObservable::BondsChanged);
+//  const unsigned int size = ListOfBonds.size();
+//  ASSERT(WorldTime::getTime() <= size,
+//      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
+//      +toString(WorldTime::getTime())
+//      +" not in [0,"+toString(size)+"].");
+//  if (WorldTime::getTime() == size) {
+//    UpdateSteps();
+//  }
+//  return ListOfBonds[WorldTime::getTime()];
+//}
 
 const BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step) const
 {
-  ASSERT(_step < ListOfBonds.size(),
-      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
-      +toString(_step)
-      +" not in [0,"+toString(ListOfBonds.size())+").");
-  return ListOfBonds[_step];
+  if(_step < ListOfBonds.size())
+    return ListOfBonds[_step];
+  else
+    return emptyList;
 }
 
-BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step)
-{
-  const unsigned int size = ListOfBonds.size();
-  ASSERT(_step <= size,
-      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
-      +toString(_step)
-      +" not in [0,"+toString(size)+"].");
-  if (_step == size) {
-    UpdateSteps();
-  }
-  return ListOfBonds[_step];
-}
+//BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step)
+//{
+//  const unsigned int size = ListOfBonds.size();
+//  ASSERT(_step <= size,
+//      "BondedParticleInfo::getBondsAtStep() - Access out of range: "
+//      +toString(_step)
+//      +" not in [0,"+toString(size)+"].");
+//  if (_step == size) {
+//    UpdateSteps();
+//  }
+//  return ListOfBonds[_step];
+//}
Index: src/atom_bondedparticleinfo.hpp
===================================================================
--- src/atom_bondedparticleinfo.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/atom_bondedparticleinfo.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -19,4 +19,6 @@
 #endif
 
+#include "atom_observable.hpp"
+
 #include <list>
 
@@ -30,5 +32,5 @@
 /********************************************** declarations *******************************/
 
-class BondedParticleInfo {
+class BondedParticleInfo  : public virtual AtomObservable {
   friend class BondedParticle;
 public:
@@ -52,4 +54,5 @@
    */
   const BondList& getListOfBonds() const;
+
   /** Accessor to ListOfBonds of WorldTime::CurrentTime.
    *
@@ -59,5 +62,5 @@
    * @return ListOfBonds[WorldTime::CurrentTime]
    */
-  BondList& getListOfBonds();
+//  BondList& getListOfBonds();
 
   /** Const Accessor ListOfBonds of any present time step.
@@ -67,4 +70,5 @@
    */
   const BondList& getListOfBondsAtStep(unsigned int _step) const;
+
   /** Accessor ListOfBonds of any present time step.
    *
@@ -75,5 +79,5 @@
    * @return ListOfBonds[_step].
    */
-  BondList& getListOfBondsAtStep(unsigned int _step);
+//  BondList& getListOfBondsAtStep(unsigned int _step);
 
 protected:
@@ -84,5 +88,5 @@
 
   std::vector<BondList> ListOfBonds; //!< list of all bonds
-
+  static BondList emptyList;  //!< empty list to return when step is not present
 };
 
Index: src/atom_observable.cpp
===================================================================
--- src/atom_observable.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/atom_observable.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,41 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
+/*
+ * atom_observable.cpp
+ *
+ *  Created on: Sep 1, 2011
+ *      Author: heber
+ */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/MemDebug.hpp"
+
+#include "CodePatterns/Assert.hpp"
+
+#include "atom_observable.hpp"
+
+/** Constructor for class AtomObservable.
+ *
+ */
+AtomObservable::AtomObservable() :
+  Observable("Atom")
+{
+  NotificationChannels = new Channels(this);
+  // add instance for each notification type
+  for (size_t type = 0; type < NotificationType_MAX; ++type)
+    NotificationChannels->addChannel(type);
+}
+
+AtomObservable::~AtomObservable()
+{
+  delete NotificationChannels;
+}
Index: src/atom_observable.hpp
===================================================================
--- src/atom_observable.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ src/atom_observable.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,43 @@
+/*
+ * atom_observable.hpp
+ *
+ *  Created on: Sep 1, 2011
+ *      Author: heber
+ */
+
+#ifndef ATOM_OBSERVABLE_HPP_
+#define ATOM_OBSERVABLE_HPP_
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "CodePatterns/Observer.hpp"
+
+#include <map>
+
+/** This class encapsulates Observable pattern along with required notification
+ *  types.
+ */
+class AtomObservable : public Observable
+{
+public:
+  enum NotificationType {
+    PositionChanged,  // position (at current step) of atom changed
+    VelocityChanged,  // velocity (at current step) of atom changed
+    ForceChanged,     // force (at current step) of atom changed
+    NameChanged,      // name of atom changed
+    ElementChanged,   // element changed
+    IndexChanged,     // index (getId()) changed
+    PropertyChanged,  // some other property changed
+    BondsChanged,     // list of bonds has changed
+    NotificationType_MAX  // denotes the maximum of available notification types
+  };
+
+  AtomObservable();
+  virtual ~AtomObservable();
+};
+
+
+#endif /* ATOM_OBSERVABLE_HPP_ */
Index: src/atom_particleinfo.cpp
===================================================================
--- src/atom_particleinfo.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/atom_particleinfo.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -47,4 +47,6 @@
 
 void ParticleInfo::setName(const string& _name){
+  OBSERVE;
+  NOTIFY(AtomObservable::NameChanged);
   name = _name;
 }
@@ -63,4 +65,6 @@
 void ParticleInfo::setNr(const int newnr)
 {
+  OBSERVE;
+  NOTIFY(AtomObservable::PropertyChanged);
   Nr = newnr;
 }
Index: src/atom_particleinfo.hpp
===================================================================
--- src/atom_particleinfo.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/atom_particleinfo.hpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -18,4 +18,6 @@
 #endif
 
+#include "atom_observable.hpp"
+
 #include <iosfwd>
 #include <string>
@@ -26,5 +28,5 @@
 /********************************************** declarations *******************************/
 
-class ParticleInfo {
+class ParticleInfo : public virtual AtomObservable {
 public:
   ParticleInfo();
Index: c/boundary.cpp
===================================================================
--- src/boundary.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,1382 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/** \file boundary.cpp
- *
- * Implementations and super-function for envelopes
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include "atom.hpp"
-#include "Bond/bond.hpp"
-#include "boundary.hpp"
-#include "BoundaryLineSet.hpp"
-#include "BoundaryPointSet.hpp"
-#include "BoundaryTriangleSet.hpp"
-#include "Box.hpp"
-#include "CandidateForTesselation.hpp"
-#include "CodePatterns/Info.hpp"
-#include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
-#include "config.hpp"
-#include "element.hpp"
-#include "LinearAlgebra/Plane.hpp"
-#include "LinearAlgebra/RealSpaceMatrix.hpp"
-#include "linkedcell.hpp"
-#include "molecule.hpp"
-#include "PointCloudAdaptor.hpp"
-#include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
-#include "RandomNumbers/RandomNumberGenerator.hpp"
-#include "tesselation.hpp"
-#include "tesselationhelpers.hpp"
-#include "World.hpp"
-
-#include <iostream>
-#include <iomanip>
-
-#include<gsl/gsl_poly.h>
-#include<time.h>
-
-// ========================================== F U N C T I O N S =================================
-
-
-/** Determines greatest diameters of a cluster defined by its convex envelope.
- * Looks at lines parallel to one axis and where they intersect on the projected planes
- * \param *out output stream for debugging
- * \param *BoundaryPoints NDIM set of boundary points defining the convex envelope on each projected plane
- * \param *mol molecule structure representing the cluster
- * \param *&TesselStruct Tesselation structure with triangles
- * \param IsAngstroem whether we have angstroem or atomic units
- * \return NDIM array of the diameters
- */
-double *GetDiametersOfCluster(const Boundaries *BoundaryPtr, const molecule *mol, Tesselation *&TesselStruct, const bool IsAngstroem)
-{
-	Info FunctionInfo(__func__);
-  // get points on boundary of NULL was given as parameter
-  bool BoundaryFreeFlag = false;
-  double OldComponent = 0.;
-  double tmp = 0.;
-  double w1 = 0.;
-  double w2 = 0.;
-  Vector DistanceVector;
-  Vector OtherVector;
-  int component = 0;
-  int Othercomponent = 0;
-  Boundaries::const_iterator Neighbour;
-  Boundaries::const_iterator OtherNeighbour;
-  double *GreatestDiameter = new double[NDIM];
-
-  const Boundaries *BoundaryPoints;
-  if (BoundaryPtr == NULL) {
-    BoundaryFreeFlag = true;
-    BoundaryPoints = GetBoundaryPoints(mol, TesselStruct);
-  } else {
-    BoundaryPoints = BoundaryPtr;
-    DoLog(0) && (Log() << Verbose(0) << "Using given boundary points set." << endl);
-  }
-  // determine biggest "diameter" of cluster for each axis
-  for (int i = 0; i < NDIM; i++)
-    GreatestDiameter[i] = 0.;
-  for (int axis = 0; axis < NDIM; axis++)
-    { // regard each projected plane
-      //Log() << Verbose(1) << "Current axis is " << axis << "." << endl;
-      for (int j = 0; j < 2; j++)
-        { // and for both axis on the current plane
-          component = (axis + j + 1) % NDIM;
-          Othercomponent = (axis + 1 + ((j + 1) & 1)) % NDIM;
-          //Log() << Verbose(1) << "Current component is " << component << ", Othercomponent is " << Othercomponent << "." << endl;
-          for (Boundaries::const_iterator runner = BoundaryPoints[axis].begin(); runner != BoundaryPoints[axis].end(); runner++) {
-              //Log() << Verbose(1) << "Current runner is " << *(runner->second.second) << "." << endl;
-              // seek for the neighbours pair where the Othercomponent sign flips
-              Neighbour = runner;
-              Neighbour++;
-              if (Neighbour == BoundaryPoints[axis].end()) // make it wrap around
-                Neighbour = BoundaryPoints[axis].begin();
-              DistanceVector = (runner->second.second->getPosition()) - (Neighbour->second.second->getPosition());
-              do { // seek for neighbour pair where it flips
-                  OldComponent = DistanceVector[Othercomponent];
-                  Neighbour++;
-                  if (Neighbour == BoundaryPoints[axis].end()) // make it wrap around
-                    Neighbour = BoundaryPoints[axis].begin();
-                  DistanceVector = (runner->second.second->getPosition()) - (Neighbour->second.second->getPosition());
-                  //Log() << Verbose(2) << "OldComponent is " << OldComponent << ", new one is " << DistanceVector.x[Othercomponent] << "." << endl;
-                } while ((runner != Neighbour) && (fabs(OldComponent / fabs(
-                  OldComponent) - DistanceVector[Othercomponent] / fabs(
-                  DistanceVector[Othercomponent])) < MYEPSILON)); // as long as sign does not flip
-              if (runner != Neighbour) {
-                  OtherNeighbour = Neighbour;
-                  if (OtherNeighbour == BoundaryPoints[axis].begin()) // make it wrap around
-                    OtherNeighbour = BoundaryPoints[axis].end();
-                  OtherNeighbour--;
-                  //Log() << Verbose(1) << "The pair, where the sign of OtherComponent flips, is: " << *(Neighbour->second.second) << " and " << *(OtherNeighbour->second.second) << "." << endl;
-                  // now we have found the pair: Neighbour and OtherNeighbour
-                  OtherVector = (runner->second.second->getPosition()) - (OtherNeighbour->second.second->getPosition());
-                  //Log() << Verbose(1) << "Distances to Neighbour and OtherNeighbour are " << DistanceVector.x[component] << " and " << OtherVector.x[component] << "." << endl;
-                  //Log() << Verbose(1) << "OtherComponents to Neighbour and OtherNeighbour are " << DistanceVector.x[Othercomponent] << " and " << OtherVector.x[Othercomponent] << "." << endl;
-                  // do linear interpolation between points (is exact) to extract exact intersection between Neighbour and OtherNeighbour
-                  w1 = fabs(OtherVector[Othercomponent]);
-                  w2 = fabs(DistanceVector[Othercomponent]);
-                  tmp = fabs((w1 * DistanceVector[component] + w2
-                      * OtherVector[component]) / (w1 + w2));
-                  // mark if it has greater diameter
-                  //Log() << Verbose(1) << "Comparing current greatest " << GreatestDiameter[component] << " to new " << tmp << "." << endl;
-                  GreatestDiameter[component] = (GreatestDiameter[component]
-                      > tmp) ? GreatestDiameter[component] : tmp;
-                } //else
-              //Log() << Verbose(1) << "Saw no sign flip, probably top or bottom node." << endl;
-            }
-        }
-    }
-  Log() << Verbose(0) << "RESULT: The biggest diameters are "
-      << GreatestDiameter[0] << " and " << GreatestDiameter[1] << " and "
-      << GreatestDiameter[2] << " " << (IsAngstroem ? "angstrom"
-      : "atomiclength") << "." << endl;
-
-  // free reference lists
-  if (BoundaryFreeFlag)
-    delete[] (BoundaryPoints);
-
-  return GreatestDiameter;
-}
-;
-
-
-/** Determines the boundary points of a cluster.
- * Does a projection per axis onto the orthogonal plane, transforms into spherical coordinates, sorts them by the angle
- * and looks at triples: if the middle has less a distance than the allowed maximum height of the triangle formed by the plane's
- * center and first and last point in the triple, it is thrown out.
- * \param *out output stream for debugging
- * \param *mol molecule structure representing the cluster
- * \param *&TesselStruct pointer to Tesselation structure
- */
-Boundaries *GetBoundaryPoints(const molecule *mol, Tesselation *&TesselStruct)
-{
-	Info FunctionInfo(__func__);
-  PointMap PointsOnBoundary;
-  LineMap LinesOnBoundary;
-  TriangleMap TrianglesOnBoundary;
-  Vector *MolCenter = mol->DetermineCenterOfAll();
-  Vector helper;
-  BoundariesTestPair BoundaryTestPair;
-  Vector AxisVector;
-  Vector AngleReferenceVector;
-  Vector AngleReferenceNormalVector;
-  Vector ProjectedVector;
-  Boundaries *BoundaryPoints = new Boundaries[NDIM]; // first is alpha, second is (r, Nr)
-  double angle = 0.;
-
-  // 3a. Go through every axis
-  for (int axis = 0; axis < NDIM; axis++) {
-    AxisVector.Zero();
-    AngleReferenceVector.Zero();
-    AngleReferenceNormalVector.Zero();
-    AxisVector[axis] = 1.;
-    AngleReferenceVector[(axis + 1) % NDIM] = 1.;
-    AngleReferenceNormalVector[(axis + 2) % NDIM] = 1.;
-
-    DoLog(1) && (Log() << Verbose(1) << "Axisvector is " << AxisVector << " and AngleReferenceVector is " << AngleReferenceVector << ", and AngleReferenceNormalVector is " << AngleReferenceNormalVector << "." << endl);
-
-    // 3b. construct set of all points, transformed into cylindrical system and with left and right neighbours
-    for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
-      ProjectedVector = (*iter)->getPosition() - (*MolCenter);
-      ProjectedVector.ProjectOntoPlane(AxisVector);
-
-      // correct for negative side
-      const double radius = ProjectedVector.NormSquared();
-      if (fabs(radius) > MYEPSILON)
-        angle = ProjectedVector.Angle(AngleReferenceVector);
-      else
-        angle = 0.; // otherwise it's a vector in Axis Direction and unimportant for boundary issues
-
-      //Log() << Verbose(1) << "Checking sign in quadrant : " << ProjectedVector.Projection(&AngleReferenceNormalVector) << "." << endl;
-      if (ProjectedVector.ScalarProduct(AngleReferenceNormalVector) > 0) {
-        angle = 2. * M_PI - angle;
-      }
-    DoLog(1) && (Log() << Verbose(1) << "Inserting " << **iter << ": (r, alpha) = (" << radius << "," << angle << "): " << ProjectedVector << endl);
-      BoundaryTestPair = BoundaryPoints[axis].insert(BoundariesPair(angle, TesselPointDistancePair (radius, (*iter))));
-      if (!BoundaryTestPair.second) { // same point exists, check first r, then distance of original vectors to center of gravity
-        DoLog(2) && (Log() << Verbose(2) << "Encountered two vectors whose projection onto axis " << axis << " is equal: " << endl);
-        DoLog(2) && (Log() << Verbose(2) << "Present vector: " << *BoundaryTestPair.first->second.second << endl);
-        DoLog(2) && (Log() << Verbose(2) << "New vector: " << **iter << endl);
-        const double ProjectedVectorNorm = ProjectedVector.NormSquared();
-        if ((ProjectedVectorNorm - BoundaryTestPair.first->second.first) > MYEPSILON) {
-          BoundaryTestPair.first->second.first = ProjectedVectorNorm;
-          BoundaryTestPair.first->second.second = (*iter);
-          DoLog(2) && (Log() << Verbose(2) << "Keeping new vector due to larger projected distance " << ProjectedVectorNorm << "." << endl);
-        } else if (fabs(ProjectedVectorNorm - BoundaryTestPair.first->second.first) < MYEPSILON) {
-          helper = (*iter)->getPosition() - (*MolCenter);
-          const double oldhelperNorm = helper.NormSquared();
-          helper = BoundaryTestPair.first->second.second->getPosition() - (*MolCenter);
-          if (helper.NormSquared() < oldhelperNorm) {
-            BoundaryTestPair.first->second.second = (*iter);
-            DoLog(2) && (Log() << Verbose(2) << "Keeping new vector due to larger distance to molecule center " << helper.NormSquared() << "." << endl);
-          } else {
-            DoLog(2) && (Log() << Verbose(2) << "Keeping present vector due to larger distance to molecule center " << oldhelperNorm << "." << endl);
-          }
-        } else {
-          DoLog(2) && (Log() << Verbose(2) << "Keeping present vector due to larger projected distance " << ProjectedVectorNorm << "." << endl);
-        }
-      }
-    }
-    // printing all inserted for debugging
-    //    {
-    //      Log() << Verbose(1) << "Printing list of candidates for axis " << axis << " which we have inserted so far." << endl;
-    //      int i=0;
-    //      for(Boundaries::iterator runner = BoundaryPoints[axis].begin(); runner != BoundaryPoints[axis].end(); runner++) {
-    //        if (runner != BoundaryPoints[axis].begin())
-    //          Log() << Verbose(0) << ", " << i << ": " << *runner->second.second;
-    //        else
-    //          Log() << Verbose(0) << i << ": " << *runner->second.second;
-    //        i++;
-    //      }
-    //      Log() << Verbose(0) << endl;
-    //    }
-    // 3c. throw out points whose distance is less than the mean of left and right neighbours
-    bool flag = false;
-    DoLog(1) && (Log() << Verbose(1) << "Looking for candidates to kick out by convex condition ... " << endl);
-    do { // do as long as we still throw one out per round
-      flag = false;
-      Boundaries::iterator left = BoundaryPoints[axis].begin();
-      Boundaries::iterator right = BoundaryPoints[axis].begin();
-      Boundaries::iterator runner = BoundaryPoints[axis].begin();
-      bool LoopOnceDone = false;
-      while (!LoopOnceDone) {
-	runner = right;
-	right++;
-        // set neighbours correctly
-        if (runner == BoundaryPoints[axis].begin()) {
-          left = BoundaryPoints[axis].end();
-        } else {
-          left = runner;
-        }
-        left--;
-        if (right == BoundaryPoints[axis].end()) {
-          right = BoundaryPoints[axis].begin();
-          LoopOnceDone = true;
-        }
-        // check distance
-
-        // construct the vector of each side of the triangle on the projected plane (defined by normal vector AxisVector)
-        {
-          Vector SideA, SideB, SideC, SideH;
-          SideA = left->second.second->getPosition() - (*MolCenter);
-          SideA.ProjectOntoPlane(AxisVector);
-          //          Log() << Verbose(1) << "SideA: " << SideA << endl;
-
-          SideB = right->second.second->getPosition() -(*MolCenter);
-          SideB.ProjectOntoPlane(AxisVector);
-          //          Log() << Verbose(1) << "SideB: " << SideB << endl;
-
-          SideC = left->second.second->getPosition() - right->second.second->getPosition();
-          SideC.ProjectOntoPlane(AxisVector);
-          //          Log() << Verbose(1) << "SideC: " << SideC << endl;
-
-          SideH = runner->second.second->getPosition() -(*MolCenter);
-          SideH.ProjectOntoPlane(AxisVector);
-          //          Log() << Verbose(1) << "SideH: " << SideH << endl;
-
-          // calculate each length
-          const double a = SideA.Norm();
-          //const double b = SideB.Norm();
-          //const double c = SideC.Norm();
-          const double h = SideH.Norm();
-          // calculate the angles
-          const double alpha = SideA.Angle(SideH);
-          const double beta = SideA.Angle(SideC);
-          const double gamma = SideB.Angle(SideH);
-          const double delta = SideC.Angle(SideH);
-          const double MinDistance = a * sin(beta) / (sin(delta)) * (((alpha < M_PI / 2.) || (gamma < M_PI / 2.)) ? 1. : -1.);
-          //Log() << Verbose(1) << " I calculated: a = " << a << ", h = " << h << ", beta(" << left->second.second->Name << "," << left->second.second->Name << "-" << right->second.second->Name << ") = " << beta << ", delta(" << left->second.second->Name << "," << runner->second.second->Name << ") = " << delta << ", Min = " << MinDistance << "." << endl;
-          DoLog(1) && (Log() << Verbose(1) << "Checking CoG distance of runner " << *runner->second.second << " " << h << " against triangle's side length spanned by (" << *left->second.second << "," << *right->second.second << ") of " << MinDistance << "." << endl);
-          if ((fabs(h / fabs(h) - MinDistance / fabs(MinDistance)) < MYEPSILON) && ((h - MinDistance)) < -MYEPSILON) {
-            // throw out point
-            DoLog(1) && (Log() << Verbose(1) << "Throwing out " << *runner->second.second << "." << endl);
-            BoundaryPoints[axis].erase(runner);
-            runner = right;
-            flag = true;
-          }
-        }
-      }
-    } while (flag);
-  }
-  delete(MolCenter);
-  return BoundaryPoints;
-};
-
-/** Tesselates the convex boundary by finding all boundary points.
- * \param *out output stream for debugging
- * \param *mol molecule structure with Atom's and Bond's.
- * \param *BoundaryPts set of boundary points to use or NULL
- * \param *TesselStruct Tesselation filled with points, lines and triangles on boundary on return
- * \param *LCList atoms in LinkedCell list
- * \param *filename filename prefix for output of vertex data
- * \return *TesselStruct is filled with convex boundary and tesselation is stored under \a *filename.
- */
-void FindConvexBorder(const molecule* mol, Boundaries *BoundaryPts, Tesselation *&TesselStruct, const LinkedCell *LCList, const char *filename)
-{
-	Info FunctionInfo(__func__);
-  bool BoundaryFreeFlag = false;
-  Boundaries *BoundaryPoints = NULL;
-
-  if (TesselStruct != NULL) // free if allocated
-    delete(TesselStruct);
-  TesselStruct = new class Tesselation;
-
-  // 1. Find all points on the boundary
-  if (BoundaryPts == NULL) {
-    BoundaryFreeFlag = true;
-    BoundaryPoints = GetBoundaryPoints(mol, TesselStruct);
-  } else {
-    BoundaryPoints = BoundaryPts;
-    DoLog(0) && (Log() << Verbose(0) << "Using given boundary points set." << endl);
-  }
-
-// printing all inserted for debugging
-  for (int axis=0; axis < NDIM; axis++) {
-    DoLog(1) && (Log() << Verbose(1) << "Printing list of candidates for axis " << axis << " which we have inserted so far." << endl);
-    int i=0;
-    for(Boundaries::iterator runner = BoundaryPoints[axis].begin(); runner != BoundaryPoints[axis].end(); runner++) {
-      if (runner != BoundaryPoints[axis].begin())
-        DoLog(0) && (Log() << Verbose(0) << ", " << i << ": " << *runner->second.second);
-      else
-        DoLog(0) && (Log() << Verbose(0) << i << ": " << *runner->second.second);
-      i++;
-    }
-    DoLog(0) && (Log() << Verbose(0) << endl);
-  }
-
-  // 2. fill the boundary point list
-  for (int axis = 0; axis < NDIM; axis++)
-    for (Boundaries::iterator runner = BoundaryPoints[axis].begin(); runner != BoundaryPoints[axis].end(); runner++)
-        if (!TesselStruct->AddBoundaryPoint(runner->second.second, 0))
-          DoLog(2) && (Log()<< Verbose(2) << "Point " << *(runner->second.second) << " is already present." << endl);
-
-  DoLog(0) && (Log() << Verbose(0) << "I found " << TesselStruct->PointsOnBoundaryCount << " points on the convex boundary." << endl);
-  // now we have the whole set of edge points in the BoundaryList
-
-  // listing for debugging
-  //  Log() << Verbose(1) << "Listing PointsOnBoundary:";
-  //  for(PointMap::iterator runner = PointsOnBoundary.begin(); runner != PointsOnBoundary.end(); runner++) {
-  //    Log() << Verbose(0) << " " << *runner->second;
-  //  }
-  //  Log() << Verbose(0) << endl;
-
-  // 3a. guess starting triangle
-  TesselStruct->GuessStartingTriangle();
-
-  // 3b. go through all lines, that are not yet part of two triangles (only of one so far)
-  PointCloudAdaptor< molecule > cloud(const_cast<molecule *>(mol), mol->name);
-  TesselStruct->TesselateOnBoundary(cloud);
-
-  // 3c. check whether all atoms lay inside the boundary, if not, add to boundary points, segment triangle into three with the new point
-  if (!TesselStruct->InsertStraddlingPoints(cloud, LCList))
-    DoeLog(1) && (eLog()<< Verbose(1) << "Insertion of straddling points failed!" << endl);
-
-  DoLog(0) && (Log() << Verbose(0) << "I created " << TesselStruct->TrianglesOnBoundary.size() << " intermediate triangles with " << TesselStruct->LinesOnBoundary.size() << " lines and " << TesselStruct->PointsOnBoundary.size() << " points." << endl);
-
-  // 4. Store triangles in tecplot file
-  StoreTrianglesinFile(mol, TesselStruct, filename, "_intermed");
-
-  // 3d. check all baselines whether the peaks of the two adjacent triangles with respect to center of baseline are convex, if not, make the baseline between the two peaks and baseline endpoints become the new peaks
-  bool AllConvex = true;
-  class BoundaryLineSet *line = NULL;
-  do {
-    AllConvex = true;
-    for (LineMap::iterator LineRunner = TesselStruct->LinesOnBoundary.begin(); LineRunner != TesselStruct->LinesOnBoundary.end(); LineRunner++) {
-      line = LineRunner->second;
-      DoLog(1) && (Log() << Verbose(1) << "INFO: Current line is " << *line << "." << endl);
-      if (!line->CheckConvexityCriterion()) {
-        DoLog(1) && (Log() << Verbose(1) << "... line " << *line << " is concave, flipping it." << endl);
-
-        // flip the line
-        if (TesselStruct->PickFarthestofTwoBaselines(line) == 0.)
-          DoeLog(1) && (eLog()<< Verbose(1) << "Correction of concave baselines failed!" << endl);
-        else {
-          TesselStruct->FlipBaseline(line);
-          DoLog(1) && (Log() << Verbose(1) << "INFO: Correction of concave baselines worked." << endl);
-          LineRunner = TesselStruct->LinesOnBoundary.begin(); // LineRunner may have been erase if line was deleted from LinesOnBoundary
-        }
-      }
-    }
-  } while (!AllConvex);
-
-  // 3e. we need another correction here, for TesselPoints that are below the surface (i.e. have an odd number of concave triangles surrounding it)
-//  if (!TesselStruct->CorrectConcaveTesselPoints(out))
-//    Log() << Verbose(1) << "Correction of concave tesselpoints failed!" << endl;
-
-  DoLog(0) && (Log() << Verbose(0) << "I created " << TesselStruct->TrianglesOnBoundary.size() << " triangles with " << TesselStruct->LinesOnBoundary.size() << " lines and " << TesselStruct->PointsOnBoundary.size() << " points." << endl);
-
-  // 4. Store triangles in tecplot file
-  StoreTrianglesinFile(mol, TesselStruct, filename, "");
-
-  // free reference lists
-  if (BoundaryFreeFlag)
-    delete[] (BoundaryPoints);
-};
-
-/** For testing removes one boundary point after another to check for leaks.
- * \param *out output stream for debugging
- * \param *TesselStruct Tesselation containing envelope with boundary points
- * \param *mol molecule
- * \param *filename name of file
- * \return true - all removed, false - something went wrong
- */
-bool RemoveAllBoundaryPoints(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename)
-{
-	Info FunctionInfo(__func__);
-  int i=0;
-  char number[MAXSTRINGSIZE];
-
-  if ((TesselStruct == NULL) || (TesselStruct->PointsOnBoundary.empty())) {
-    DoeLog(1) && (eLog()<< Verbose(1) << "TesselStruct is empty." << endl);
-    return false;
-  }
-
-  PointMap::iterator PointRunner;
-  while (!TesselStruct->PointsOnBoundary.empty()) {
-    DoLog(1) && (Log() << Verbose(1) << "Remaining points are: ");
-    for (PointMap::iterator PointSprinter = TesselStruct->PointsOnBoundary.begin(); PointSprinter != TesselStruct->PointsOnBoundary.end(); PointSprinter++)
-      DoLog(0) && (Log() << Verbose(0) << *(PointSprinter->second) << "\t");
-    DoLog(0) && (Log() << Verbose(0) << endl);
-
-    PointRunner = TesselStruct->PointsOnBoundary.begin();
-    // remove point
-    TesselStruct->RemovePointFromTesselatedSurface(PointRunner->second);
-
-    // store envelope
-    sprintf(number, "-%04d", i++);
-    StoreTrianglesinFile(mol, (const Tesselation *&)TesselStruct, filename, number);
-  }
-
-  return true;
-};
-
-/** Creates a convex envelope from a given non-convex one.
- * -# First step, remove concave spots, i.e. singular "dents"
- *   -# We go through all PointsOnBoundary.
- *   -# We CheckConvexityCriterion() for all its lines.
- *   -# If all its lines are concave, it cannot be on the convex envelope.
- *   -# Hence, we remove it and re-create all its triangles from its getCircleOfConnectedPoints()
- *   -# We calculate the additional volume.
- *   -# We go over all lines until none yields a concavity anymore.
- * -# Second step, remove concave lines, i.e. line-shape "dents"
- *   -# We go through all LinesOnBoundary
- *   -# We CheckConvexityCriterion()
- *   -# If it returns concave, we flip the line in this quadrupel of points (abusing the degeneracy of the tesselation)
- *   -# We CheckConvexityCriterion(),
- *   -# if it's concave, we continue
- *   -# if not, we mark an error and stop
- * Note: This routine - for free - calculates the difference in volume between convex and
- * non-convex envelope, as the former is easy to calculate - VolumeOfConvexEnvelope() - it
- * can be used to compute volumes of arbitrary shapes.
- * \param *out output stream for debugging
- * \param *TesselStruct non-convex envelope, is changed in return!
- * \param *mol molecule
- * \param *filename name of file
- * \return volume difference between the non- and the created convex envelope
- */
-double ConvexizeNonconvexEnvelope(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename)
-{
-	Info FunctionInfo(__func__);
-  double volume = 0;
-  class BoundaryPointSet *point = NULL;
-  class BoundaryLineSet *line = NULL;
-  bool Concavity = false;
-  char dummy[MAXSTRINGSIZE];
-  PointMap::iterator PointRunner;
-  PointMap::iterator PointAdvance;
-  LineMap::iterator LineRunner;
-  LineMap::iterator LineAdvance;
-  TriangleMap::iterator TriangleRunner;
-  TriangleMap::iterator TriangleAdvance;
-  int run = 0;
-
-  // check whether there is something to work on
-  if (TesselStruct == NULL) {
-    DoeLog(1) && (eLog()<< Verbose(1) << "TesselStruct is empty!" << endl);
-    return volume;
-  }
-
-  // First step: RemovePointFromTesselatedSurface
-  do {
-    Concavity = false;
-    sprintf(dummy, "-first-%d", run);
-    //CalculateConcavityPerBoundaryPoint(TesselStruct);
-    StoreTrianglesinFile(mol, (const Tesselation *&)TesselStruct, filename, dummy);
-
-    PointRunner = TesselStruct->PointsOnBoundary.begin();
-    PointAdvance = PointRunner; // we need an advanced point, as the PointRunner might get removed
-    while (PointRunner != TesselStruct->PointsOnBoundary.end()) {
-      PointAdvance++;
-      point = PointRunner->second;
-      DoLog(1) && (Log() << Verbose(1) << "INFO: Current point is " << *point << "." << endl);
-      for (LineMap::iterator LineRunner = point->lines.begin(); LineRunner != point->lines.end(); LineRunner++) {
-        line = LineRunner->second;
-        DoLog(1) && (Log() << Verbose(1) << "INFO: Current line of point " << *point << " is " << *line << "." << endl);
-        if (!line->CheckConvexityCriterion()) {
-          // remove the point if needed
-          DoLog(1) && (Log() << Verbose(1) << "... point " << *point << " cannot be on convex envelope." << endl);
-          volume += TesselStruct->RemovePointFromTesselatedSurface(point);
-          sprintf(dummy, "-first-%d", ++run);
-          StoreTrianglesinFile(mol, (const Tesselation *&)TesselStruct, filename, dummy);
-          Concavity = true;
-          break;
-        }
-      }
-      PointRunner = PointAdvance;
-    }
-
-    sprintf(dummy, "-second-%d", run);
-    //CalculateConcavityPerBoundaryPoint(TesselStruct);
-    StoreTrianglesinFile(mol, (const Tesselation *&)TesselStruct, filename, dummy);
-
-    // second step: PickFarthestofTwoBaselines
-    LineRunner = TesselStruct->LinesOnBoundary.begin();
-    LineAdvance = LineRunner;  // we need an advanced line, as the LineRunner might get removed
-    while (LineRunner != TesselStruct->LinesOnBoundary.end()) {
-      LineAdvance++;
-      line = LineRunner->second;
-      DoLog(1) && (Log() << Verbose(1) << "INFO: Picking farthest baseline for line is " << *line << "." << endl);
-      // take highest of both lines
-      if (TesselStruct->IsConvexRectangle(line) == NULL) {
-        const double tmp = TesselStruct->PickFarthestofTwoBaselines(line);
-        volume += tmp;
-        if (tmp != 0.) {
-          TesselStruct->FlipBaseline(line);
-          Concavity = true;
-        }
-      }
-      LineRunner = LineAdvance;
-    }
-    run++;
-  } while (Concavity);
-  //CalculateConcavityPerBoundaryPoint(TesselStruct);
-  //StoreTrianglesinFile(mol, filename, "-third");
-
-  // third step: IsConvexRectangle
-//  LineRunner = TesselStruct->LinesOnBoundary.begin();
-//  LineAdvance = LineRunner;  // we need an advanced line, as the LineRunner might get removed
-//  while (LineRunner != TesselStruct->LinesOnBoundary.end()) {
-//    LineAdvance++;
-//    line = LineRunner->second;
-//    Log() << Verbose(1) << "INFO: Current line is " << *line << "." << endl;
-//    //if (LineAdvance != TesselStruct->LinesOnBoundary.end())
-//      //Log() << Verbose(1) << "INFO: Next line will be " << *(LineAdvance->second) << "." << endl;
-//    if (!line->CheckConvexityCriterion(out)) {
-//      Log() << Verbose(1) << "... line " << *line << " is concave, flipping it." << endl;
-//
-//      // take highest of both lines
-//      point = TesselStruct->IsConvexRectangle(line);
-//      if (point != NULL)
-//        volume += TesselStruct->RemovePointFromTesselatedSurface(point);
-//    }
-//    LineRunner = LineAdvance;
-//  }
-
-  CalculateConcavityPerBoundaryPoint(TesselStruct);
-  StoreTrianglesinFile(mol, (const Tesselation *&)TesselStruct, filename, "");
-
-  // end
-  DoLog(0) && (Log() << Verbose(0) << "Volume is " << volume << "." << endl);
-  return volume;
-};
-
-
-/** Determines the volume of a cluster.
- * Determines first the convex envelope, then tesselates it and calculates its volume.
- * \param *out output stream for debugging
- * \param *TesselStruct Tesselation filled with points, lines and triangles on boundary on return
- * \param *configuration needed for path to store convex envelope file
- * \return determined volume of the cluster in cubed config:GetIsAngstroem()
- */
-double VolumeOfConvexEnvelope(class Tesselation *TesselStruct, class config *configuration)
-{
-	Info FunctionInfo(__func__);
-  bool IsAngstroem = configuration->GetIsAngstroem();
-  double volume = 0.;
-  Vector x;
-  Vector y;
-
-  // 6a. Every triangle forms a pyramid with the center of gravity as its peak, sum up the volumes
-  for (TriangleMap::iterator runner = TesselStruct->TrianglesOnBoundary.begin(); runner != TesselStruct->TrianglesOnBoundary.end(); runner++)
-    { // go through every triangle, calculate volume of its pyramid with CoG as peak
-      x = runner->second->getEndpoint(0) - runner->second->getEndpoint(1);
-      y = runner->second->getEndpoint(0) - runner->second->getEndpoint(2);
-      const double a = x.Norm();
-      const double b = y.Norm();
-      const double c = runner->second->getEndpoint(2).distance(runner->second->getEndpoint(1));
-      const double G = sqrt(((a + b + c) * (a + b + c) - 2 * (a * a + b * b + c * c)) / 16.); // area of tesselated triangle
-      x = runner->second->getPlane().getNormal();
-      x.Scale(runner->second->getEndpoint(1).ScalarProduct(x));
-      const double h = x.Norm(); // distance of CoG to triangle
-      const double PyramidVolume = (1. / 3.) * G * h; // this formula holds for _all_ pyramids (independent of n-edge base or (not) centered peak)
-      Log() << Verbose(1) << "Area of triangle is " << setprecision(10) << G << " "
-          << (IsAngstroem ? "angstrom" : "atomiclength") << "^2, height is "
-          << h << " and the volume is " << PyramidVolume << " "
-          << (IsAngstroem ? "angstrom" : "atomiclength") << "^3." << endl;
-      volume += PyramidVolume;
-    }
-  Log() << Verbose(0) << "RESULT: The summed volume is " << setprecision(6)
-      << volume << " " << (IsAngstroem ? "angstrom" : "atomiclength") << "^3."
-      << endl;
-
-  return volume;
-};
-
-/** Stores triangles to file.
- * \param *out output stream for debugging
- * \param *mol molecule with atoms and bonds
- * \param *TesselStruct Tesselation with boundary triangles
- * \param *filename prefix of filename
- * \param *extraSuffix intermediate suffix
- */
-void StoreTrianglesinFile(const molecule * const mol, const Tesselation * const TesselStruct, const char *filename, const char *extraSuffix)
-{
-	Info FunctionInfo(__func__);
-  PointCloudAdaptor< molecule > cloud(const_cast<molecule *>(mol), mol->name);
-  // 4. Store triangles in tecplot file
-  if (filename != NULL) {
-    if (DoTecplotOutput) {
-      string OutputName(filename);
-      OutputName.append(extraSuffix);
-      OutputName.append(TecplotSuffix);
-      ofstream *tecplot = new ofstream(OutputName.c_str());
-      WriteTecplotFile(tecplot, TesselStruct, cloud, -1);
-      tecplot->close();
-      delete(tecplot);
-    }
-    if (DoRaster3DOutput) {
-      string OutputName(filename);
-      OutputName.append(extraSuffix);
-      OutputName.append(Raster3DSuffix);
-      ofstream *rasterplot = new ofstream(OutputName.c_str());
-      WriteRaster3dFile(rasterplot, TesselStruct, cloud);
-      rasterplot->close();
-      delete(rasterplot);
-    }
-  }
-};
-
-/** Creates multiples of the by \a *mol given cluster and suspends them in water with a given final density.
- * We get cluster volume by VolumeOfConvexEnvelope() and its diameters by GetDiametersOfCluster()
- * TODO: Here, we need a VolumeOfGeneralEnvelope (i.e. non-convex one)
- * \param *out output stream for debugging
- * \param *configuration needed for path to store convex envelope file
- * \param *mol molecule structure representing the cluster
- * \param *&TesselStruct Tesselation structure with triangles on return
- * \param ClusterVolume guesstimated cluster volume, if equal 0 we used VolumeOfConvexEnvelope() instead.
- * \param celldensity desired average density in final cell
- */
-void PrepareClustersinWater(config *configuration, molecule *mol, double ClusterVolume, double celldensity)
-{
-	Info FunctionInfo(__func__);
-  bool IsAngstroem = true;
-  double *GreatestDiameter = NULL;
-  Boundaries *BoundaryPoints = NULL;
-  class Tesselation *TesselStruct = NULL;
-  Vector BoxLengths;
-  int repetition[NDIM] = { 1, 1, 1 };
-  int TotalNoClusters = 1;
-  double totalmass = 0.;
-  double clustervolume = 0.;
-  double cellvolume = 0.;
-
-  // transform to PAS by Action
-  Vector MainAxis(0.,0.,1.);
-  mol->RotateToPrincipalAxisSystem(MainAxis);
-
-  IsAngstroem = configuration->GetIsAngstroem();
-  BoundaryPoints = GetBoundaryPoints(mol, TesselStruct);
-  GreatestDiameter = GetDiametersOfCluster(BoundaryPoints, mol, TesselStruct, IsAngstroem);
-  PointCloudAdaptor< molecule > cloud(mol, mol->name);
-  LinkedCell *LCList = new LinkedCell(cloud, 10.);
-  FindConvexBorder(mol, BoundaryPoints, TesselStruct, (const LinkedCell *&)LCList, NULL);
-  delete (LCList);
-  delete[] BoundaryPoints;
-
-
-  // some preparations beforehand
-  if (ClusterVolume == 0)
-    clustervolume = VolumeOfConvexEnvelope(TesselStruct, configuration);
-  else
-    clustervolume = ClusterVolume;
-
-  delete TesselStruct;
-
-  for (int i = 0; i < NDIM; i++)
-    TotalNoClusters *= repetition[i];
-
-  // sum up the atomic masses
-  for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
-      totalmass += (*iter)->getType()->getMass();
-  }
-  DoLog(0) && (Log() << Verbose(0) << "RESULT: The summed mass is " << setprecision(10) << totalmass << " atomicmassunit." << endl);
-  DoLog(0) && (Log() << Verbose(0) << "RESULT: The average density is " << setprecision(10) << totalmass / clustervolume << " atomicmassunit/" << (IsAngstroem ? "angstrom" : "atomiclength") << "^3." << endl);
-
-  // solve cubic polynomial
-  DoLog(1) && (Log() << Verbose(1) << "Solving equidistant suspension in water problem ..." << endl);
-  if (IsAngstroem)
-    cellvolume = (TotalNoClusters * totalmass / SOLVENTDENSITY_A - (totalmass / clustervolume)) / (celldensity - 1);
-  else
-    cellvolume = (TotalNoClusters * totalmass / SOLVENTDENSITY_a0 - (totalmass / clustervolume)) / (celldensity - 1);
-  DoLog(1) && (Log() << Verbose(1) << "Cellvolume needed for a density of " << celldensity << " g/cm^3 is " << cellvolume << " " << (IsAngstroem ? "angstrom" : "atomiclength") << "^3." << endl);
-
-  double minimumvolume = TotalNoClusters * (GreatestDiameter[0] * GreatestDiameter[1] * GreatestDiameter[2]);
-  DoLog(1) && (Log() << Verbose(1) << "Minimum volume of the convex envelope contained in a rectangular box is " << minimumvolume << " atomicmassunit/" << (IsAngstroem ? "angstrom" : "atomiclength") << "^3." << endl);
-  if (minimumvolume > cellvolume) {
-    DoeLog(1) && (eLog()<< Verbose(1) << "the containing box already has a greater volume than the envisaged cell volume!" << endl);
-    DoLog(0) && (Log() << Verbose(0) << "Setting Box dimensions to minimum possible, the greatest diameters." << endl);
-    for (int i = 0; i < NDIM; i++)
-      BoxLengths[i] = GreatestDiameter[i];
-    mol->CenterEdge(&BoxLengths);
-  } else {
-    BoxLengths[0] = (repetition[0] * GreatestDiameter[0] + repetition[1] * GreatestDiameter[1] + repetition[2] * GreatestDiameter[2]);
-    BoxLengths[1] = (repetition[0] * repetition[1] * GreatestDiameter[0] * GreatestDiameter[1] + repetition[0] * repetition[2] * GreatestDiameter[0] * GreatestDiameter[2] + repetition[1] * repetition[2] * GreatestDiameter[1] * GreatestDiameter[2]);
-    BoxLengths[2] = minimumvolume - cellvolume;
-    double x0 = 0.;
-    double x1 = 0.;
-    double x2 = 0.;
-    if (gsl_poly_solve_cubic(BoxLengths[0], BoxLengths[1], BoxLengths[2], &x0, &x1, &x2) == 1) // either 1 or 3 on return
-      DoLog(0) && (Log() << Verbose(0) << "RESULT: The resulting spacing is: " << x0 << " ." << endl);
-    else {
-      DoLog(0) && (Log() << Verbose(0) << "RESULT: The resulting spacings are: " << x0 << " and " << x1 << " and " << x2 << " ." << endl);
-      x0 = x2; // sorted in ascending order
-    }
-
-    cellvolume = 1.;
-    for (int i = 0; i < NDIM; i++) {
-      BoxLengths[i] = repetition[i] * (x0 + GreatestDiameter[i]);
-      cellvolume *= BoxLengths[i];
-    }
-
-    // set new box dimensions
-    DoLog(0) && (Log() << Verbose(0) << "Translating to box with these boundaries." << endl);
-    mol->SetBoxDimension(&BoxLengths);
-    mol->CenterInBox();
-  }
-  delete GreatestDiameter;
-  // update Box of atoms by boundary
-  mol->SetBoxDimension(&BoxLengths);
-  DoLog(0) && (Log() << Verbose(0) << "RESULT: The resulting cell dimensions are: " << BoxLengths[0] << " and " << BoxLengths[1] << " and " << BoxLengths[2] << " with total volume of " << cellvolume << " " << (IsAngstroem ? "angstrom" : "atomiclength") << "^3." << endl);
-};
-
-
-/** Fills the empty space around other molecules' surface of the simulation box with a filler.
- * \param *out output stream for debugging
- * \param *List list of molecules already present in box
- * \param *TesselStruct contains tesselated surface
- * \param *filler molecule which the box is to be filled with
- * \param configuration contains box dimensions
- * \param MaxDistance fills in molecules only up to this distance (set to -1 if whole of the domain)
- * \param distance[NDIM] distance between filling molecules in each direction
- * \param boundary length of boundary zone between molecule and filling mollecules
- * \param epsilon distance to surface which is not filled
- * \param RandAtomDisplacement maximum distance for random displacement per atom
- * \param RandMolDisplacement maximum distance for random displacement per filler molecule
- * \param DoRandomRotation true - do random rotiations, false - don't
- */
-void FillBoxWithMolecule(MoleculeListClass *List, molecule *filler, config &configuration, const double MaxDistance, const double distance[NDIM], const double boundary, const double RandomAtomDisplacement, const double RandomMolDisplacement, const bool DoRandomRotation)
-{
-	Info FunctionInfo(__func__);
-  molecule *Filling = World::getInstance().createMolecule();
-  Vector CurrentPosition;
-  int N[NDIM];
-  int n[NDIM];
-  const RealSpaceMatrix &M = World::getInstance().getDomain().getM();
-  RealSpaceMatrix Rotations;
-  const RealSpaceMatrix &MInverse = World::getInstance().getDomain().getMinv();
-  Vector AtomTranslations;
-  Vector FillerTranslations;
-  Vector FillerDistance;
-  Vector Inserter;
-  double FillIt = false;
-  bond *Binder = NULL;
-  double phi[NDIM];
-  map<molecule *, Tesselation *> TesselStruct;
-  map<molecule *, LinkedCell *> LCList;
-
-  for (MoleculeList::iterator ListRunner = List->ListOfMolecules.begin(); ListRunner != List->ListOfMolecules.end(); ListRunner++)
-    if ((*ListRunner)->getAtomCount() > 0) {
-      DoLog(1) && (Log() << Verbose(1) << "Pre-creating linked cell lists for molecule " << *ListRunner << "." << endl);
-      PointCloudAdaptor< molecule > cloud(*ListRunner, (*ListRunner)->name);
-      LCList[(*ListRunner)] = new LinkedCell(cloud, 10.); // get linked cell list
-      DoLog(1) && (Log() << Verbose(1) << "Pre-creating tesselation for molecule " << *ListRunner << "." << endl);
-      TesselStruct[(*ListRunner)] = NULL;
-      FindNonConvexBorder((*ListRunner), TesselStruct[(*ListRunner)], (const LinkedCell *&)LCList[(*ListRunner)], 5., NULL);
-    }
-
-  // Center filler at origin
-  filler->CenterEdge(&Inserter);
-  const int FillerCount = filler->getAtomCount();
-  DoLog(2) && (Log() << Verbose(2) << "INFO: Filler molecule has the following bonds:" << endl);
-  for(molecule::iterator AtomRunner = filler->begin(); AtomRunner != filler->end(); ++AtomRunner) {
-    const BondList& ListOfBonds = (*AtomRunner)->getListOfBonds();
-    for(BondList::const_iterator BondRunner = ListOfBonds.begin();
-        BondRunner != ListOfBonds.end();
-        ++BondRunner) {
-      if ((*BondRunner)->leftatom == *AtomRunner)
-        DoLog(2) && (Log() << Verbose(2) << "  " << *(*BondRunner) << endl);
-    }
-  }
-
-  atom * CopyAtoms[FillerCount];
-
-  // calculate filler grid in [0,1]^3
-  FillerDistance = MInverse * Vector(distance[0], distance[1], distance[2]);
-  for(int i=0;i<NDIM;i++)
-    N[i] = (int) ceil(1./FillerDistance[i]);
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Grid steps are " << N[0] << ", " << N[1] << ", " << N[2] << "." << endl);
-
-  // initialize seed of random number generator to current time
-  RandomNumberGenerator &random = RandomNumberGeneratorFactory::getInstance().makeRandomNumberGenerator();
-  const double rng_min = random.min();
-  const double rng_max = random.max();
-  //srand ( time(NULL) );
-
-  // go over [0,1]^3 filler grid
-  for (n[0] = 0; n[0] < N[0]; n[0]++)
-    for (n[1] = 0; n[1] < N[1]; n[1]++)
-      for (n[2] = 0; n[2] < N[2]; n[2]++) {
-        // calculate position of current grid vector in untransformed box
-        CurrentPosition = M * Vector((double)n[0]/(double)N[0], (double)n[1]/(double)N[1], (double)n[2]/(double)N[2]);
-        // create molecule random translation vector ...
-        for (int i=0;i<NDIM;i++)
-          FillerTranslations[i] = RandomMolDisplacement*(random()/((rng_max-rng_min)/2.) - 1.);
-        DoLog(2) && (Log() << Verbose(2) << "INFO: Current Position is " << CurrentPosition << "+" << FillerTranslations << "." << endl);
-
-        // go through all atoms
-        for (int i=0;i<FillerCount;i++)
-          CopyAtoms[i] = NULL;
-
-        // have same rotation angles for all molecule's atoms
-        if (DoRandomRotation)
-          for (int i=0;i<NDIM;i++)
-            phi[i] = (random()/(rng_max-rng_min))*(2.*M_PI);
-
-        for(molecule::const_iterator iter = filler->begin(); iter !=filler->end();++iter){
-
-          // create atomic random translation vector ...
-          for (int i=0;i<NDIM;i++)
-            AtomTranslations[i] = RandomAtomDisplacement*(random()/((rng_max-rng_min)/2.) - 1.);
-
-          // ... and rotation matrix
-          if (DoRandomRotation) {
-            Rotations.set(0,0,  cos(phi[0])            *cos(phi[2]) + (sin(phi[0])*sin(phi[1])*sin(phi[2])));
-            Rotations.set(0,1,  sin(phi[0])            *cos(phi[2]) - (cos(phi[0])*sin(phi[1])*sin(phi[2])));
-            Rotations.set(0,2,              cos(phi[1])*sin(phi[2])                                        );
-            Rotations.set(1,0, -sin(phi[0])*cos(phi[1])                                                    );
-            Rotations.set(1,1,  cos(phi[0])*cos(phi[1])                                                    );
-            Rotations.set(1,2,              sin(phi[1])                                                    );
-            Rotations.set(2,0, -cos(phi[0])            *sin(phi[2]) + (sin(phi[0])*sin(phi[1])*cos(phi[2])));
-            Rotations.set(2,1, -sin(phi[0])            *sin(phi[2]) - (cos(phi[0])*sin(phi[1])*cos(phi[2])));
-            Rotations.set(2,2,              cos(phi[1])*cos(phi[2])                                        );
-          }
-
-          // ... and put at new position
-          Inserter = (*iter)->getPosition();
-          if (DoRandomRotation)
-            Inserter *= Rotations;
-          Inserter += AtomTranslations + FillerTranslations + CurrentPosition;
-
-          // check whether inserter is inside box
-          Inserter *= MInverse;
-          FillIt = true;
-          for (int i=0;i<NDIM;i++)
-            FillIt = FillIt && (Inserter[i] >= -MYEPSILON) && ((Inserter[i]-1.) <= MYEPSILON);
-          Inserter *= M;
-
-          // Check whether point is in- or outside
-          for (MoleculeList::iterator ListRunner = List->ListOfMolecules.begin(); ListRunner != List->ListOfMolecules.end(); ListRunner++) {
-            // get linked cell list
-            if (TesselStruct[(*ListRunner)] != NULL) {
-              const double distance = (TesselStruct[(*ListRunner)]->GetDistanceToSurface(Inserter, LCList[(*ListRunner)]));
-              FillIt = FillIt && (distance > boundary) && ((MaxDistance < 0) || (MaxDistance > distance));
-            }
-          }
-          // insert into Filling
-          if (FillIt) {
-            DoLog(1) && (Log() << Verbose(1) << "INFO: Position at " << Inserter << " is outer point." << endl);
-            // copy atom ...
-            CopyAtoms[(*iter)->getNr()] = (*iter)->clone();
-            (*CopyAtoms[(*iter)->getNr()]).setPosition(Inserter);
-            Filling->AddAtom(CopyAtoms[(*iter)->getNr()]);
-            DoLog(1) && (Log() << Verbose(1) << "Filling atom " << **iter << ", translated to " << AtomTranslations << ", at final position is " << (CopyAtoms[(*iter)->getNr()]->getPosition()) << "." << endl);
-          } else {
-            DoLog(1) && (Log() << Verbose(1) << "INFO: Position at " << Inserter << " is inner point, within boundary or outside of MaxDistance." << endl);
-            CopyAtoms[(*iter)->getNr()] = NULL;
-            continue;
-          }
-        }
-        // go through all bonds and add as well
-        for(molecule::iterator AtomRunner = filler->begin(); AtomRunner != filler->end(); ++AtomRunner) {
-          const BondList& ListOfBonds = (*AtomRunner)->getListOfBonds();
-          for(BondList::const_iterator BondRunner = ListOfBonds.begin();
-              BondRunner != ListOfBonds.end();
-              ++BondRunner)
-            if ((*BondRunner)->leftatom == *AtomRunner) {
-              Binder = (*BondRunner);
-              if ((CopyAtoms[Binder->leftatom->getNr()] != NULL) && (CopyAtoms[Binder->rightatom->getNr()] != NULL)) {
-                Log()  << Verbose(3) << "Adding Bond between " << *CopyAtoms[Binder->leftatom->getNr()] << " and " << *CopyAtoms[Binder->rightatom->getNr()]<< "." << endl;
-                Filling->AddBond(CopyAtoms[Binder->leftatom->getNr()], CopyAtoms[Binder->rightatom->getNr()], Binder->BondDegree);
-              }
-            }
-        }
-      }
-  for (MoleculeList::iterator ListRunner = List->ListOfMolecules.begin(); ListRunner != List->ListOfMolecules.end(); ListRunner++) {
-    delete LCList[*ListRunner];
-    delete TesselStruct[(*ListRunner)];
-  }
-};
-
-/** Rotates given molecule \a Filling and moves its atoms according to given
- *  \a RandomAtomDisplacement.
- *
- *  Note that for rotation to be sensible, the molecule should be centered at
- *  the origin. This is not done here!
- *
- *  \param &Filling molecule whose atoms to displace
- *  \param RandomAtomDisplacement magnitude of random displacement
- *  \param &Rotations 3D rotation matrix (or unity if no rotation desired)
- */
-void RandomizeMoleculePositions(
-    molecule *&Filling,
-    double RandomAtomDisplacement,
-    RealSpaceMatrix &Rotations,
-    RandomNumberGenerator &random
-    )
-{
-  const double rng_min = random.min();
-  const double rng_max = random.max();
-
-  Vector AtomTranslations;
-  for(molecule::iterator miter = Filling->begin(); miter != Filling->end(); ++miter) {
-    Vector temp = (*miter)->getPosition();
-    temp *= Rotations;
-    (*miter)->setPosition(temp);
-    // create atomic random translation vector ...
-    for (int i=0;i<NDIM;i++)
-      AtomTranslations[i] = RandomAtomDisplacement*(random()/((rng_max-rng_min)/2.) - 1.);
-    (*miter)->setPosition((*miter)->getPosition() + AtomTranslations);
-  }
-}
-
-/** Removes all atoms of a molecule outside.
- *
- * If the molecule is empty, it is removed as well.
- *
- * @param Filling molecule whose atoms to check, removed if eventually left
- *        empty.
- * @return true - atoms had to be removed, false - no atoms have been removed
- */
-bool RemoveAtomsOutsideDomain(molecule *&Filling)
-{
-  bool status = false;
-  Box &Domain = World::getInstance().getDomain();
-  // check if all is still inside domain
-  for(molecule::iterator miter = Filling->begin(); miter != Filling->end(); ) {
-    // check whether each atom is inside box
-    if (!Domain.isInside((*miter)->getPosition())) {
-      status = true;
-      atom *Walker = *miter;
-      ++miter;
-      World::getInstance().destroyAtom(Walker);
-    } else {
-      ++miter;
-    }
-  }
-  if (Filling->empty()) {
-    DoLog(0) && (Log() << Verbose(0) << "Removing molecule " << Filling->getName() << ", all atoms have been removed." << std::endl);
-    World::getInstance().destroyMolecule(Filling);
-  }
-  return status;
-}
-
-/** Checks whether there are no atoms inside a sphere around \a CurrentPosition
- *  except those atoms present in \a *filler.
- *  If filler is NULL, then we just call LinkedCell::GetPointsInsideSphere() and
- *  check whether the return list is empty.
- * @param *filler
- * @param boundary
- * @param CurrentPosition
- */
-bool isSpaceAroundPointVoid(
-    LinkedCell *LC,
-    molecule *filler,
-    const double boundary,
-    Vector &CurrentPosition)
-{
-  size_t compareTo = 0;
-  TesselPointSTLList* liste = LC->GetPointsInsideSphere(boundary == 0. ? MYEPSILON : boundary, &CurrentPosition);
-  if (filler != NULL) {
-    for (TesselPointSTLList::const_iterator iter = liste->begin();
-        iter != liste->end();
-        ++iter) {
-      for (molecule::iterator miter = filler->begin();
-          miter != filler->end();
-          ++miter) {
-        if (*iter == *miter)
-          ++compareTo;
-      }
-    }
-  }
-  const bool result = (liste->size() == compareTo);
-  if (!result) {
-    DoLog(0) && (Log() << Verbose(0) << "Skipping because of the following atoms:" << std::endl);
-    for (TesselPointSTLList::const_iterator iter = liste->begin();
-        iter != liste->end();
-        ++iter) {
-      DoLog(0) && (Log() << Verbose(0) << **iter << std::endl);
-    }
-  }
-  delete(liste);
-  return result;
-}
-
-/** Sets given 3x3 matrix to a random rotation matrix.
- *
- * @param a matrix to set
- */
-inline void setRandomRotation(RealSpaceMatrix &a)
-{
-  double phi[NDIM];
-  RandomNumberGenerator &random = RandomNumberGeneratorFactory::getInstance().makeRandomNumberGenerator();
-  const double rng_min = random.min();
-  const double rng_max = random.max();
-
-  for (int i=0;i<NDIM;i++) {
-    phi[i] = (random()/(rng_max-rng_min))*(2.*M_PI);
-    std::cout << "Random angle is " << phi[i] << std::endl;
-  }
-
-  a.setRotation(phi);
-}
-
-/** Fills the empty space of the simulation box with water.
- * \param *filler molecule which the box is to be filled with
- * \param configuration contains box dimensions
- * \param distance[NDIM] distance between filling molecules in each direction
- * \param boundary length of boundary zone between molecule and filling molecules
- * \param RandAtomDisplacement maximum distance for random displacement per atom
- * \param RandMolDisplacement maximum distance for random displacement per filler molecule
- * \param MinDistance minimum distance to boundary of domain and present molecules
- * \param DoRandomRotation true - do random rotations, false - don't
- */
-void FillVoidWithMolecule(
-    molecule *&filler,
-    config &configuration,
-    const double distance[NDIM],
-    const double boundary,
-    const double RandomAtomDisplacement,
-    const double RandomMolDisplacement,
-    const double MinDistance,
-    const bool DoRandomRotation
-    )
-{
-  Info FunctionInfo(__func__);
-  molecule *Filling = NULL;
-  Vector CurrentPosition;
-  int N[NDIM];
-  int n[NDIM];
-  const RealSpaceMatrix &M = World::getInstance().getDomain().getM();
-  RealSpaceMatrix Rotations;
-  const RealSpaceMatrix &MInverse = World::getInstance().getDomain().getMinv();
-  Vector FillerTranslations;
-  Vector FillerDistance;
-  Vector Inserter;
-  double FillIt = false;
-  Vector firstInserter;
-  bool firstInsertion = true;
-  const Box &Domain = World::getInstance().getDomain();
-  map<molecule *, LinkedCell *> LCList;
-  std::vector<molecule *> List = World::getInstance().getAllMolecules();
-  MoleculeListClass *MolList = World::getInstance().getMolecules();
-
-  for (std::vector<molecule *>::iterator ListRunner = List.begin(); ListRunner != List.end(); ListRunner++)
-    if ((*ListRunner)->getAtomCount() > 0) {
-      DoLog(1) && (Log() << Verbose(1) << "Pre-creating linked cell lists for molecule " << *ListRunner << "." << endl);
-      PointCloudAdaptor< molecule > cloud(*ListRunner, (*ListRunner)->name);
-      LCList[(*ListRunner)] = new LinkedCell(cloud, 10.); // get linked cell list
-    }
-
-  // Center filler at its center of gravity
-  Vector *gravity = filler->DetermineCenterOfGravity();
-  filler->CenterAtVector(gravity);
-  delete gravity;
-  //const int FillerCount = filler->getAtomCount();
-  DoLog(2) && (Log() << Verbose(2) << "INFO: Filler molecule has the following bonds:" << endl);
-  for(molecule::iterator AtomRunner = filler->begin(); AtomRunner != filler->end(); ++AtomRunner) {
-    const BondList& ListOfBonds = (*AtomRunner)->getListOfBonds();
-    for(BondList::const_iterator BondRunner = ListOfBonds.begin();
-        BondRunner != ListOfBonds.end();
-        ++BondRunner)
-      if ((*BondRunner)->leftatom == *AtomRunner)
-        DoLog(2) && (Log() << Verbose(2) << "  " << *(*BondRunner) << endl);
-  }
-
-  // calculate filler grid in [0,1]^3
-  FillerDistance = MInverse * Vector(distance[0], distance[1], distance[2]);
-  for(int i=0;i<NDIM;i++)
-    N[i] = (int) ceil(1./FillerDistance[i]);
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Grid steps are " << N[0] << ", " << N[1] << ", " << N[2] << "." << endl);
-
-  // initialize seed of random number generator to current time
-  RandomNumberGenerator &random = RandomNumberGeneratorFactory::getInstance().makeRandomNumberGenerator();
-  const double rng_min = random.min();
-  const double rng_max = random.max();
-  //srand ( time(NULL) );
-
-  // go over [0,1]^3 filler grid
-  for (n[0] = 0; n[0] < N[0]; n[0]++)
-    for (n[1] = 0; n[1] < N[1]; n[1]++)
-      for (n[2] = 0; n[2] < N[2]; n[2]++) {
-        // calculate position of current grid vector in untransformed box
-        CurrentPosition = M * Vector((double)n[0]/(double)N[0], (double)n[1]/(double)N[1], (double)n[2]/(double)N[2]);
-        // create molecule random translation vector ...
-        for (int i=0;i<NDIM;i++) // have the random values [-1,1]*RandomMolDisplacement
-          FillerTranslations[i] = RandomMolDisplacement*(random()/((rng_max-rng_min)/2.) - 1.);
-        DoLog(2) && (Log() << Verbose(2) << "INFO: Current Position is " << CurrentPosition << "+" << FillerTranslations << "." << endl);
-
-        // ... and rotation matrix
-        if (DoRandomRotation)
-          setRandomRotation(Rotations);
-        else
-          Rotations.setIdentity();
-
-
-        // Check whether there is anything too close by and whether atom is outside of domain
-        FillIt = true;
-        for (std::map<molecule *, LinkedCell *>::iterator ListRunner = LCList.begin(); ListRunner != LCList.end(); ++ListRunner) {
-          FillIt = FillIt && isSpaceAroundPointVoid(
-              ListRunner->second,
-              (firstInsertion ? filler : NULL),
-              boundary,
-              CurrentPosition);
-          FillIt = FillIt && (Domain.isInside(CurrentPosition))
-              && ((Domain.DistanceToBoundary(CurrentPosition) - MinDistance) > -MYEPSILON);
-          if (!FillIt)
-            break;
-        }
-
-        // insert into Filling
-        if (FillIt) {
-          Inserter = CurrentPosition + FillerTranslations;
-          DoLog(1) && (Log() << Verbose(1) << "INFO: Position at " << Inserter << " is void point." << endl);
-          // fill!
-          Filling = filler->CopyMolecule();
-          RandomizeMoleculePositions(Filling, RandomAtomDisplacement, Rotations, random);
-          // translation
-          Filling->Translate(&Inserter);
-          // remove out-of-bounds atoms
-          const bool status = RemoveAtomsOutsideDomain(Filling);
-          if ((firstInsertion) && (!status)) { // no atom has been removed
-            // remove copied atoms and molecule again
-            Filling->removeAtomsinMolecule();
-            World::getInstance().destroyMolecule(Filling);
-            // and mark is final filler position
-            Filling = filler;
-            firstInsertion = false;
-            firstInserter = Inserter;
-          } else {
-            // TODO: Remove when World has no MoleculeListClass anymore
-            if (Filling)
-              MolList->insert(Filling);
-          }
-        } else {
-         DoLog(1) && (Log() << Verbose(1) << "INFO: Position at " << Inserter << " is non-void point, within boundary or outside of MaxDistance." << endl);
-          continue;
-        }
-      }
-
-  // have we inserted any molecules?
-  if (firstInsertion) {
-    // If not remove filler
-    for(molecule::iterator miter = filler->begin(); !filler->empty(); miter = filler->begin()) {
-      atom *Walker = *miter;
-      World::getInstance().destroyAtom(Walker);
-    }
-    World::getInstance().destroyMolecule(filler);
-  } else {
-    // otherwise translate and randomize to final position
-    if (DoRandomRotation)
-      setRandomRotation(Rotations);
-    else
-      Rotations.setIdentity();
-    RandomizeMoleculePositions(filler, RandomAtomDisplacement, Rotations, random);
-    // translation
-    filler->Translate(&firstInserter);
-    // remove out-of-bounds atoms
-    RemoveAtomsOutsideDomain(filler);
-  }
-
-  DoLog(0) && (Log() << Verbose(0) << MolList->ListOfMolecules.size() << " molecules have been inserted." << std::endl);
-
-  for (std::map<molecule *, LinkedCell *>::iterator ListRunner = LCList.begin(); !LCList.empty(); ListRunner = LCList.begin()) {
-    delete ListRunner->second;
-    LCList.erase(ListRunner);
-  }
-};
-
-/** Tesselates the non convex boundary by rolling a virtual sphere along the surface of the molecule.
- * \param *out output stream for debugging
- * \param *mol molecule structure with Atom's and Bond's
- * \param *&TesselStruct Tesselation filled with points, lines and triangles on boundary on return
- * \param *&LCList atoms in LinkedCell list
- * \param RADIUS radius of the virtual sphere
- * \param *filename filename prefix for output of vertex data
- * \return true - tesselation successful, false - tesselation failed
- */
-bool FindNonConvexBorder(molecule* const mol, Tesselation *&TesselStruct, const LinkedCell *&LCList, const double RADIUS, const char *filename = NULL)
-{
-	Info FunctionInfo(__func__);
-  bool freeLC = false;
-  bool status = false;
-  CandidateForTesselation *baseline = NULL;
-  bool OneLoopWithoutSuccessFlag = true;  // marks whether we went once through all baselines without finding any without two triangles
-  bool TesselationFailFlag = false;
-
-  mol->getAtomCount();
-
-  if (TesselStruct == NULL) {
-    DoLog(1) && (Log() << Verbose(1) << "Allocating Tesselation struct ..." << endl);
-    TesselStruct= new Tesselation;
-  } else {
-    delete(TesselStruct);
-    DoLog(1) && (Log() << Verbose(1) << "Re-Allocating Tesselation struct ..." << endl);
-    TesselStruct = new Tesselation;
-  }
-
-  // initialise Linked Cell
-  PointCloudAdaptor< molecule > cloud(mol, mol->name);
-  if (LCList == NULL) {
-    LCList = new LinkedCell(cloud, 2.*RADIUS);
-    freeLC = true;
-  }
-
-  // 1. get starting triangle
-  if (!TesselStruct->FindStartingTriangle(RADIUS, LCList)) {
-    DoeLog(0) && (eLog() << Verbose(0) << "No valid starting triangle found." << endl);
-    //performCriticalExit();
-  }
-  if (filename != NULL) {
-    if ((DoSingleStepOutput && ((TesselStruct->TrianglesOnBoundary.size() % SingleStepWidth == 0)))) { // if we have a new triangle and want to output each new triangle configuration
-      TesselStruct->Output(filename, cloud);
-    }
-  }
-
-  // 2. expand from there
-  while ((!TesselStruct->OpenLines.empty()) && (OneLoopWithoutSuccessFlag)) {
-    (cerr << "There are " <<  TesselStruct->TrianglesOnBoundary.size() << " triangles and " << TesselStruct->OpenLines.size() << " open lines to scan for candidates." << endl);
-    // 2a. print OpenLines without candidates
-    DoLog(1) && (Log() << Verbose(1) << "There are the following open lines to scan for a candidates:" << endl);
-    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++)
-      if (Runner->second->pointlist.empty())
-        DoLog(1) && (Log() << Verbose(1) << " " << *(Runner->second) << endl);
-
-    // 2b. find best candidate for each OpenLine
-    TesselationFailFlag = TesselStruct->FindCandidatesforOpenLines(RADIUS, LCList);
-
-    // 2c. print OpenLines with candidates again
-    DoLog(1) && (Log() << Verbose(1) << "There are " << TesselStruct->OpenLines.size() << " open lines to scan for the best candidates:" << endl);
-    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++)
-      DoLog(1) && (Log() << Verbose(1) << " " << *(Runner->second) << endl);
-
-    // 2d. search for smallest ShortestAngle among all candidates
-    double ShortestAngle = 4.*M_PI;
-    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
-      if (Runner->second->ShortestAngle < ShortestAngle) {
-        baseline = Runner->second;
-        ShortestAngle = baseline->ShortestAngle;
-        DoLog(1) && (Log() << Verbose(1) << "New best candidate is " << *baseline->BaseLine << " with point " << *(*baseline->pointlist.begin()) << " and angle " << baseline->ShortestAngle << endl);
-      }
-    }
-    // 2e. if we found one, add candidate
-    if ((ShortestAngle == 4.*M_PI) || (baseline->pointlist.empty()))
-      OneLoopWithoutSuccessFlag = false;
-    else {
-      TesselStruct->AddCandidatePolygon(*baseline, RADIUS, LCList);
-    }
-
-    // 2f. write temporary envelope
-    if (filename != NULL) {
-      if ((DoSingleStepOutput && ((TesselStruct->TrianglesOnBoundary.size() % SingleStepWidth == 0)))) { // if we have a new triangle and want to output each new triangle configuration
-        TesselStruct->Output(filename, cloud);
-      }
-    }
-  }
-//  // check envelope for consistency
-//  status = CheckListOfBaselines(TesselStruct);
-//
-//  // look whether all points are inside of the convex envelope, otherwise add them via degenerated triangles
-//  //->InsertStraddlingPoints(mol, LCList);
-//  for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
-//  class TesselPoint *Runner = NULL;
-//    Runner = *iter;
-//    Log() << Verbose(1) << "Checking on " << Runner->Name << " ... " << endl;
-//    if (!->IsInnerPoint(Runner, LCList)) {
-//      Log() << Verbose(2) << Runner->Name << " is outside of envelope, adding via degenerated triangles." << endl;
-//      ->AddBoundaryPointByDegeneratedTriangle(Runner, LCList);
-//    } else {
-//      Log() << Verbose(2) << Runner->Name << " is inside of or on envelope." << endl;
-//    }
-//  }
-
-//  // Purges surplus triangles.
-//  TesselStruct->RemoveDegeneratedTriangles();
-//
-//  // check envelope for consistency
-//  status = CheckListOfBaselines(TesselStruct);
-
-  cout << "before correction" << endl;
-
-  // store before correction
-  StoreTrianglesinFile(mol, TesselStruct, filename, "");
-
-//  // correct degenerated polygons
-//  TesselStruct->CorrectAllDegeneratedPolygons();
-//
-  // check envelope for consistency
-  status = CheckListOfBaselines(TesselStruct);
-
-  // write final envelope
-  CalculateConcavityPerBoundaryPoint(TesselStruct);
-  cout << "after correction" << endl;
-  StoreTrianglesinFile(mol, TesselStruct, filename, "");
-
-  if (freeLC)
-    delete(LCList);
-
-  return status;
-};
-
-
-/** Finds a hole of sufficient size in \a *mols to embed \a *srcmol into it.
- * \param *out output stream for debugging
- * \param *mols molecules in the domain to embed in between
- * \param *srcmol embedding molecule
- * \return *Vector new center of \a *srcmol for embedding relative to \a this
- */
-Vector* FindEmbeddingHole(MoleculeListClass *mols, molecule *srcmol)
-{
-	Info FunctionInfo(__func__);
-  Vector *Center = new Vector;
-  Center->Zero();
-  // calculate volume/shape of \a *srcmol
-
-  // find embedding holes
-
-  // if more than one, let user choose
-
-  // return embedding center
-  return Center;
-};
-
Index: c/boundary.hpp
===================================================================
--- src/boundary.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,55 +1,0 @@
-#ifndef BOUNDARY_HPP_
-#define BOUNDARY_HPP_
-
-/*********************************************** includes ***********************************/
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <fstream>
-#include <iosfwd>
-
-// STL headers
-#include <map>
-
-#include "LinearAlgebra/defs.hpp"
-#include "BoundaryMaps.hpp"
-
-/****************************************** forward declarations *****************************/
-
-class BoundaryPointSet;
-class BoundaryLineSet;
-class BoundaryTriangleSet;
-class config;
-class LinkedCell;
-class molecule;
-class MoleculeListClass;
-class Tesselation;
-class TesselPoint;
-class Vector;
-
-/********************************************** definitions *********************************/
-
-enum { DEBUG=1 };
-enum { DoSingleStepOutput=0 };
-enum { SingleStepWidth=10 };
-
-/********************************************** declarations *******************************/
-
-double ConvexizeNonconvexEnvelope(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename);
-void FillBoxWithMolecule(MoleculeListClass *List, molecule *filler, config &configuration, const double MaxDistance, const double distance[NDIM], const double boundary, const double RandomAtomDisplacement, const double RandomMolDisplacement, const bool DoRandomRotation);
-void FillVoidWithMolecule(molecule *&filler, config &configuration, const double distance[NDIM], const double boundary, const double RandomAtomDisplacement, const double RandomMolDisplacement, const double MinDistance, const bool DoRandomRotation);
-void FindConvexBorder(const molecule* const mol, Boundaries *BoundaryPts, Tesselation *&TesselStruct, const LinkedCell *LCList, const char *filename);
-Vector* FindEmbeddingHole(MoleculeListClass *mols, molecule *srcmol);
-bool FindNonConvexBorder(molecule* const mol, Tesselation *&TesselStruct, const LinkedCell *&LC, const double RADIUS, const char *tempbasename);
-Boundaries *GetBoundaryPoints(const molecule *mol, Tesselation *&TesselStruct);
-double * GetDiametersOfCluster(const Boundaries *BoundaryPtr, const molecule *mol, Tesselation *&TesselStruct, const bool IsAngstroem);
-void PrepareClustersinWater(config *configuration, molecule *mol, double ClusterVolume, double celldensity);
-bool RemoveAllBoundaryPoints(class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename);
-void StoreTrianglesinFile(const molecule * const mol, const Tesselation * const TesselStruct, const char *filename, const char *extraSuffix);
-double VolumeOfConvexEnvelope(class Tesselation *TesselStruct, class config *configuration);
-
-
-#endif /*BOUNDARY_HPP_*/
Index: src/builder_init.cpp
===================================================================
--- src/builder_init.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/builder_init.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,6 +26,6 @@
 #include "CodePatterns/Log.hpp"
 #include "molecule.hpp"
-#include "periodentafel.hpp"
-#include "tesselationhelpers.hpp"
+#include "Element/periodentafel.hpp"
+#include "Tesselation/tesselationhelpers.hpp"
 #include "UIElements/UIFactory.hpp"
 #include "UIElements/Menu/MenuDescription.hpp"
@@ -90,5 +90,5 @@
   setVerbosity(1);
   // need to init the history before any action is created
-  ActionHistory::init();
+  MoleCuilder::ActionHistory::init();
 
   // from this moment on, we need to be sure to deeinitialize in the correct order
@@ -188,9 +188,9 @@
   ValueStorage::purgeInstance();
   CommandLineParser::purgeInstance();
-  ActionRegistry::purgeInstance();
-  OptionRegistry::purgeInstance();
-  ActionHistory::purgeInstance();
+  MoleCuilder::ActionRegistry::purgeInstance();
+  MoleCuilder::OptionRegistry::purgeInstance();
+  MoleCuilder::ActionHistory::purgeInstance();
   // we have to remove these two static as otherwise their boost::shared_ptrs are still present
-  Action::removeStaticStateEntities();
+  MoleCuilder::Action::removeStaticStateEntities();
   // put some static variables' dynamic contents on the Memory::ignore map to avoid their
   // admonishing lateron
@@ -219,8 +219,4 @@
 int saveAll()
 {
-  int test[500000];
-  for (size_t i=0;i<500000;++i) {
-    test[i] = (int)i;
-  }
   FormatParserStorage::getInstance().SaveAll();
   ChangeTracker::getInstance().saveStatus();
Index: src/config.cpp
===================================================================
--- src/config.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/config.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -34,5 +34,5 @@
 #include "config.hpp"
 #include "ConfigFileBuffer.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "Graph/BondGraph.hpp"
 #include "Helpers/helpers.hpp"
@@ -40,5 +40,5 @@
 #include "molecule.hpp"
 #include "molecule.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 #include "ThermoStatContainer.hpp"
 #include "World.hpp"
Index: c/datacreator.cpp
===================================================================
--- src/datacreator.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,848 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/** \file datacreator.cpp
- *
- * Declarations of assisting functions in creating data and plot files.
- *
- */
-
-//============================ INCLUDES ===========================
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include <fstream>
-#include <sstream>
-#include <iomanip>
-
-#include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
-#include "LinearAlgebra/defs.hpp"
-#include "Helpers/defs.hpp"
-#include "datacreator.hpp"
-#include "parser.hpp"
-
-using namespace std;
-
-//=========================== FUNCTIONS============================
-
-/** Opens a file with \a *filename in \a *dir.
- * \param output file handle on return
- * \param *dir directory
- * \param *filename name of file
- * \return true if file has been opened
- */
-bool OpenOutputFile(ofstream &output, const char *dir, const char *filename)
-{
-  stringstream name;
-  name << dir << "/" << filename;
-  output.open(name.str().c_str(), ios::out);
-  if (output == NULL) {
-    DoLog(0) && (Log() << Verbose(0) << "Unable to open " << name.str() << " for writing, is directory correct?" << endl);
-    return false;
-  }
-  return true;
-};
-
-/** Opens a file for appending with \a *filename in \a *dir.
- * \param output file handle on return
- * \param *dir directory
- * \param *filename name of file
- * \return true if file has been opened
- */
-bool AppendOutputFile(ofstream &output, const char *dir, const char *filename)
-{
-  stringstream name;
-  name << dir << "/" << filename;
-  output.open(name.str().c_str(), ios::app);
-  if (output == NULL) {
-    DoLog(0) && (Log() << Verbose(0) << "Unable to open " << name.str() << " for writing, is directory correct?" << endl);
-    return false;
-  }
-  return true;
-};
-
-/** Plots an energy vs. order.
- * \param &Fragments EnergyMatrix class containing matrix values
- * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
- * \param *prefix prefix in filename (without ending)
- * \param *msg message to be place in first line as a comment
- * \return true if file was written successfully
- */
-bool CreateDataEnergyOrder(class EnergyMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum)
-{
-  stringstream filename;
-  ofstream output;
-
-  filename << prefix << ".dat";
-  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
-  DoLog(0) && (Log() << Verbose(0) << msg << endl);
-  output << "# " << msg << ", created on " << datum;
-  output << "#Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
-  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
-    for(int i=KeySets.FragmentsPerOrder[BondOrder];i--;) {
-      for(int j=Fragments.RowCounter[ KeySets.OrderSet[BondOrder][i] ];j--;)
-        for(int k=Fragments.ColumnCounter[ KeySets.OrderSet[BondOrder][i] ];k--;)
-          Fragments.Matrix[Fragments.MatrixCounter][j][k] += Fragments.Matrix[ KeySets.OrderSet[BondOrder][i] ][j][k];
-    }
-    output << BondOrder+1 << "\t" << KeySets.FragmentsPerOrder[BondOrder];
-    for (int l=0;l<Fragments.ColumnCounter[Fragments.MatrixCounter];l++)
-      output << scientific << "\t" << Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter]-1 ][l];
-    output << endl;
-  }
-  output.close();
-  return true;
-};
-
-/** Plots an energy error vs. order.
- * \param &Energy EnergyMatrix class containing reference values (in MatrixCounter matrix)
- * \param &Fragments EnergyMatrix class containing matrix values
- * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
- * \param *prefix prefix in filename (without ending)
- * \param *msg message to be place in first line as a comment
- * \return true if file was written successfully
- */
-bool CreateDataDeltaEnergyOrder(class EnergyMatrix &Energy, class EnergyMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum)
-{
-  stringstream filename;
-  ofstream output;
-
-  filename << prefix << ".dat";
-  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
-  DoLog(0) && (Log() << Verbose(0) << msg << endl);
-  output << "# " << msg << ", created on " << datum;
-  output << "#Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
-  Fragments.SetLastMatrix(Energy.Matrix[Energy.MatrixCounter],0);
-  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
-    for(int i=KeySets.FragmentsPerOrder[BondOrder];i--;) {
-      for(int j=Fragments.RowCounter[ KeySets.OrderSet[BondOrder][i] ];j--;)
-        for(int k=Fragments.ColumnCounter[ KeySets.OrderSet[BondOrder][i] ];k--;)
-          Fragments.Matrix[Fragments.MatrixCounter][j][k] -= Fragments.Matrix[ KeySets.OrderSet[BondOrder][i] ][j][k];
-    }
-    output << BondOrder+1 << "\t" << KeySets.FragmentsPerOrder[BondOrder];
-    for (int l=0;l<Fragments.ColumnCounter[Energy.MatrixCounter];l++)
-      if (fabs(Energy.Matrix[Energy.MatrixCounter][ Energy.RowCounter[Energy.MatrixCounter]-1 ][l]) < MYEPSILON)
-        output << scientific << "\t" << Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter]-1 ][l];
-      else
-        output << scientific << "\t" << (Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter]-1 ][l] / Energy.Matrix[Energy.MatrixCounter][ Energy.RowCounter[Energy.MatrixCounter]-1 ][l]);
-    output << endl;
-  }
-  output.close();
-  return true;
-};
-
-/** Plot forces vs. order.
- * \param &Fragments ForceMatrix class containing matrix values
- * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
- * \param *prefix prefix in filename (without ending)
- * \param *msg message to be place in first line as a comment
- * \param *datum current date and time
- * \return true if file was written successfully
- */
-bool CreateDataForcesOrder(class ForceMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix,const  char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int))
-{
-  stringstream filename;
-  ofstream output;
-
-  filename << prefix << ".dat";
-  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
-  DoLog(0) && (Log() << Verbose(0) << msg << endl);
-  output << "# " << msg << ", created on " << datum;
-  output << "# Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
-  Fragments.SetLastMatrix(0.,0);
-  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
-    Fragments.SumSubForces(Fragments, KeySets, BondOrder, 1.);
-    output << BondOrder+1 << "\t" << KeySets.FragmentsPerOrder[BondOrder];
-    CreateForce(Fragments, Fragments.MatrixCounter);
-    for (int l=0;l<Fragments.ColumnCounter[Fragments.MatrixCounter];l++)
-       output << scientific << "\t" << Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter] ][l];
-    output << endl;
-  }
-  output.close();
-  return true;
-};
-
-/** Plot forces error vs. order.
- * \param &Force ForceMatrix containing reference values (in MatrixCounter matrix)
- * \param &Fragments ForceMatrix class containing matrix values
- * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
- * \param *prefix prefix in filename (without ending)
- * \param *msg message to be place in first line as a comment
- * \param *datum current date and time
- * \return true if file was written successfully
- */
-bool CreateDataDeltaForcesOrder(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int))
-{
-  stringstream filename;
-  ofstream output;
-
-  filename << prefix << ".dat";
-  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
-  DoLog(0) && (Log() << Verbose(0) << msg << endl);
-  output << "# " << msg << ", created on " << datum;
-  output << "# Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
-  Fragments.SetLastMatrix(Force.Matrix[Force.MatrixCounter],0);
-  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
-    Fragments.SumSubForces(Fragments, KeySets, BondOrder, -1.);
-    output << BondOrder+1 << "\t" << KeySets.FragmentsPerOrder[BondOrder];
-    CreateForce(Fragments, Fragments.MatrixCounter);
-    for (int l=0;l<Fragments.ColumnCounter[Fragments.MatrixCounter];l++)
-       output << scientific << "\t" << Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter] ][l];
-    output << endl;
-  }
-  output.close();
-  return true;
-};
-
-/** Plot forces error vs. vs atom vs. order.
- * \param &Force ForceMatrix containing reference values (in MatrixCounter matrix)
- * \param &Fragments ForceMatrix class containing matrix values
- * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
- * \param *prefix prefix in filename (without ending)
- * \param *msg message to be place in first line as a comment
- * \param *datum current date and time
- * \return true if file was written successfully
- */
-bool CreateDataDeltaForcesOrderPerAtom(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum)
-{
-  stringstream filename;
-  ofstream output;
-  double norm = 0.;
-
-  filename << prefix << ".dat";
-  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
-  DoLog(0) && (Log() << Verbose(0) << msg << endl);
-  output << "# " << msg << ", created on " << datum;
-  output << "# AtomNo\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
-  Fragments.SetLastMatrix(Force.Matrix[Force.MatrixCounter], 0);
-  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
-    //Log() << Verbose(0) << "Current order is " << BondOrder << "." << endl;
-    Fragments.SumSubForces(Fragments, KeySets, BondOrder, -1.);
-    // errors per atom
-    output << endl << "#Order\t" << BondOrder+1 << endl;
-    for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) {
-      output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";
-      for (int l=0;l<Fragments.ColumnCounter[ Fragments.MatrixCounter ];l++) {
-        if (((l+1) % 3) == 0) {
-          norm = 0.;
-          for (int m=0;m<NDIM;m++)
-            norm += Force.Matrix[Force.MatrixCounter][ j ][l+m]*Force.Matrix[Force.MatrixCounter][ j ][l+m];
-          norm = sqrt(norm);
-        }                                                                                                    
-//        if (norm < MYEPSILON)
-          output << scientific << Fragments.Matrix[Fragments.MatrixCounter][ j ][l] << "\t";
-//        else
-//          output << scientific << (Fragments.Matrix[Fragments.MatrixCounter][ j ][l] / norm) << "\t";
-      }
-      output << endl;
-    }
-    output << endl;
-  }
-  output.close();
-  return true;
-};
-
-/** Plot forces error vs. vs atom vs. order.
- * \param &Fragments ForceMatrix class containing matrix values
- * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
- * \param *prefix prefix in filename (without ending)
- * \param *msg message to be place in first line as a comment
- * \param *datum current date and time
- * \return true if file was written successfully
- */
-bool CreateDataForcesOrderPerAtom(class ForceMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum)
-{
-  stringstream filename;
-  ofstream output;
-
-  filename << prefix << ".dat";
-  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
-  DoLog(0) && (Log() << Verbose(0) << msg << endl);
-  output << "# " << msg << ", created on " << datum;
-  output << "# AtomNo\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
-  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
-    //Log() << Verbose(0) << "Current order is " << BondOrder << "." << endl;
-    Fragments.SumSubForces(Fragments, KeySets, BondOrder, 1.);
-    // errors per atom
-    output << endl << "#Order\t" << BondOrder+1 << endl;
-    for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) {
-      output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";
-      for (int l=0;l<Fragments.ColumnCounter[ Fragments.MatrixCounter ];l++)
-        output << scientific << Fragments.Matrix[Fragments.MatrixCounter][ j ][l] << "\t";
-      output << endl;
-    }
-    output << endl;
-  }
-  output.close();
-  return true;
-};
-
-
-/** Plot hessian error vs. vs atom vs. order.
- * \param &Hessian HessianMatrix containing reference values (in MatrixCounter matrix)
- * \param &Fragments HessianMatrix class containing matrix values
- * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
- * \param *prefix prefix in filename (without ending)
- * \param *msg message to be place in first line as a comment
- * \param *datum current date and time
- * \return true if file was written successfully
- */
-bool CreateDataDeltaHessianOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum)
-{
-  stringstream filename;
-  ofstream output;
-
-  filename << prefix << ".dat";
-  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 
-  DoLog(0) && (Log() << Verbose(0) << msg << endl);
-  output << "# " << msg << ", created on " << datum;
-  output << "# AtomNo\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
-  Fragments.SetLastMatrix(Hessian.Matrix[Hessian.MatrixCounter], 0);
-  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
-    //Log() << Verbose(0) << "Current order is " << BondOrder << "." << endl;
-    Fragments.SumSubHessians(Fragments, KeySets, BondOrder, -1.);
-    // errors per atom
-    output << endl << "#Order\t" << BondOrder+1 << endl;
-    for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
-      output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";
-      for (int l=0;l<Fragments.ColumnCounter[ Fragments.MatrixCounter ];l++) {
-        output << scientific << Fragments.Matrix[Fragments.MatrixCounter][ j ][l] << "\t";
-      }
-      output << endl;
-    }
-    output << endl;
-  }
-  output.close();
-  return true;
-};
-
-/** Plot hessian error vs. vs atom vs. order in the frobenius norm.
- * \param &Hessian HessianMatrix containing reference values (in MatrixCounter matrix)
- * \param &Fragments HessianMatrix class containing matrix values
- * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
- * \param *prefix prefix in filename (without ending)
- * \param *msg message to be place in first line as a comment
- * \param *datum current date and time
- * \return true if file was written successfully
- */
-bool CreateDataDeltaFrobeniusOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum)
-{
-  stringstream filename;
-  ofstream output;
-  double norm = 0;
-  double tmp;
-
-  filename << prefix << ".dat";
-  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 
-  DoLog(0) && (Log() << Verbose(0) << msg << endl);
-  output << "# " << msg << ", created on " << datum;
-  output << "# AtomNo\t";
-  Fragments.SetLastMatrix(Hessian.Matrix[Hessian.MatrixCounter], 0);
-  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
-    output << "Order" << BondOrder+1 << "\t";
-  }
-  output << endl;
-  output << Fragments.RowCounter[ Fragments.MatrixCounter ] << "\t";
-  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
-    //Log() << Verbose(0) << "Current order is " << BondOrder << "." << endl;
-    Fragments.SumSubHessians(Fragments, KeySets, BondOrder, -1.);
-    // frobenius norm of errors per atom
-    norm = 0.;
-    for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
-      for (int l=0;l<Fragments.ColumnCounter[ Fragments.MatrixCounter ];l++) {
-        tmp = Fragments.Matrix[Fragments.MatrixCounter][ j ][l];
-        norm += tmp*tmp;
-      }
-    }
-    output << scientific << sqrt(norm)/(Fragments.RowCounter[ Fragments.MatrixCounter ]*Fragments.ColumnCounter[ Fragments.MatrixCounter] ) << "\t";
-  }
-  output << endl;
-  output.close();
-  return true;
-};
-
-/** Plot hessian error vs. vs atom vs. order.
- * \param &Fragments HessianMatrix class containing matrix values
- * \param KeySets KeySetContainer class holding bond KeySetContainer::Order
- * \param *prefix prefix in filename (without ending)
- * \param *msg message to be place in first line as a comment
- * \param *datum current date and time
- * \return true if file was written successfully
- */
-bool CreateDataHessianOrderPerAtom(class HessianMatrix &Fragments, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum)
-{
-  stringstream filename;
-  ofstream output;
-
-  filename << prefix << ".dat";
-  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 
-  DoLog(0) && (Log() << Verbose(0) << msg << endl);
-  output << "# " << msg << ", created on " << datum;
-  output << "# AtomNo\t" << Fragments.Header[ Fragments.MatrixCounter ] << endl;
-  Fragments.SetLastMatrix(0., 0);
-  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
-    //Log() << Verbose(0) << "Current order is " << BondOrder << "." << endl;
-    Fragments.SumSubHessians(Fragments, KeySets, BondOrder, 1.);
-    // errors per atom
-    output << endl << "#Order\t" << BondOrder+1 << endl;
-    for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
-      output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";
-      for (int l=0;l<Fragments.ColumnCounter[ Fragments.MatrixCounter ];l++)
-        output << scientific << Fragments.Matrix[Fragments.MatrixCounter][ j ][l] << "\t";
-      output << endl;
-    }
-    output << endl;
-  }
-  output.close();
-  return true;
-};
-
-/** Plot matrix vs. fragment.
- */
-bool CreateDataFragment(class MatrixContainer &Fragment, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateFragment)(class MatrixContainer &, int))
-{
-  stringstream filename;
-  ofstream output;
-
-  filename << prefix << ".dat";
-  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
-  DoLog(0) && (Log() << Verbose(0) << msg << endl);
-  output << "# " << msg << ", created on " << datum << endl;
-  output << "#Order\tFrag.No.\t" << Fragment.Header[ Fragment.MatrixCounter ] << endl;
-  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
-    for(int i=0;i<KeySets.FragmentsPerOrder[BondOrder];i++) {
-      output << BondOrder+1 << "\t" << KeySets.OrderSet[BondOrder][i]+1;
-      CreateFragment(Fragment, KeySets.OrderSet[BondOrder][i]);
-      for (int l=0;l<Fragment.ColumnCounter[ KeySets.OrderSet[BondOrder][i] ];l++)
-        output << scientific << "\t" << Fragment.Matrix[ KeySets.OrderSet[BondOrder][i] ][ Fragment.RowCounter[ KeySets.OrderSet[BondOrder][i] ] ][l];
-      output << endl;
-    }
-  }
-  output.close();
-  return true;
-};
-
-/** Copies fragment energy values into last matrix of \a Matrix with greatest total energy.
- * \param &Matrix MatrixContainer with all fragment energy values
- * \param &KeySets KeySetsContainer with associations of each fragment to a bond order
- * \param BondOrder current bond order
- */
-void CreateMaxFragmentOrder(class MatrixContainer &Fragments, class KeySetsContainer &KeySets, int BondOrder)
-{
-  for(int j=Fragments.RowCounter[ Fragments.MatrixCounter ];j--;) {
-    for(int i=KeySets.FragmentsPerOrder[BondOrder];i--;) {
-      if (fabs(Fragments.Matrix[ Fragments.MatrixCounter ][j][1]) < fabs(Fragments.Matrix[ KeySets.OrderSet[BondOrder][i] ][j][1])) {
-        for (int k=Fragments.ColumnCounter[ Fragments.MatrixCounter ];k--;)
-          Fragments.Matrix[ Fragments.MatrixCounter ][j][k] = Fragments.Matrix[ KeySets.OrderSet[BondOrder][i] ][j][k];
-      }
-    }
-  }
-};
-
-/** Copies fragment energy values into last matrix of \a Matrix with smallest total energy.
- * \param &Matrix MatrixContainer with all fragment energy values
- * \param &KeySets KeySetsContainer with associations of each fragment to a bond order
- * \param BondOrder current bond order
- */
-void CreateMinFragmentOrder(class MatrixContainer &Fragments, class KeySetsContainer &KeySets, int BondOrder)
-{
-  for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) {
-    int i=0;
-    do {  // first get a minimum value unequal to 0
-      for (int k=Fragments.ColumnCounter[ Fragments.MatrixCounter ];k--;)
-        Fragments.Matrix[ Fragments.MatrixCounter ][j][k] = Fragments.Matrix[ KeySets.OrderSet[BondOrder][i] ][j][k];
-      i++;
-    } while ((fabs(Fragments.Matrix[ Fragments.MatrixCounter ][j][1]) < MYEPSILON) && (i<KeySets.FragmentsPerOrder[BondOrder]));
-    for(;i<KeySets.FragmentsPerOrder[BondOrder];i++) { // then find lowest
-      if (fabs(Fragments.Matrix[ Fragments.MatrixCounter ][j][1]) > fabs(Fragments.Matrix[ KeySets.OrderSet[BondOrder][i] ][j][1])) {
-        for (int k=Fragments.ColumnCounter[ Fragments.MatrixCounter ];k--;)
-          Fragments.Matrix[ Fragments.MatrixCounter ][j][k] = Fragments.Matrix[ KeySets.OrderSet[BondOrder][i] ][j][k];
-      }
-    }
-  }
-};
-
-/** Plot matrix vs. fragment.
- */
-bool CreateDataFragmentOrder(class MatrixContainer &Fragment, class KeySetsContainer &KeySets, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateFragmentOrder)(class MatrixContainer &, class KeySetsContainer &, int))
-{
-  stringstream filename;
-  ofstream output;
-
-  filename << prefix << ".dat";
-  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
-  DoLog(0) && (Log() << Verbose(0) << msg << endl);
-  output << "# " << msg << ", created on " << datum;
-  output << "#Order\tFrag.No.\t" << Fragment.Header[ Fragment.MatrixCounter ] << endl;
-  // max
-  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
-    Fragment.SetLastMatrix(0.,0);
-    CreateFragmentOrder(Fragment, KeySets, BondOrder);
-    output << BondOrder+1 << "\t" << KeySets.FragmentsPerOrder[BondOrder];
-    for (int l=0;l<Fragment.ColumnCounter[ Fragment.MatrixCounter ];l++)
-      output << scientific << "\t" << Fragment.Matrix[ Fragment.MatrixCounter ][ Fragment.RowCounter[ Fragment.MatrixCounter ]-1 ][l];
-    output << endl;
-  }
-  output.close();
-  return true;
-};
-
-/** Takes last but one row and copies into final row.
- * \param Energy MatrixContainer with matrix values
- * \param MatrixNumber the index for the ForceMatrix::matrix array
- */
-void CreateEnergy(class MatrixContainer &Energy, int MatrixNumber)
-{
-  for(int k=0;k<Energy.ColumnCounter[MatrixNumber];k++)
-    Energy.Matrix[MatrixNumber][ Energy.RowCounter[MatrixNumber] ] [k] =  Energy.Matrix[MatrixNumber][ Energy.RowCounter[MatrixNumber]-1 ] [k];
-};
-
-/** Scans forces for the minimum in magnitude.
- * Results are stored in the matrix ForceMatrix::MatrixCounter of \a Force.
- * \param Force ForceMatrix class containing matrix values
- * \param MatrixNumber the index for the ForceMatrix::matrix array
- */
-void CreateMinimumForce(class MatrixContainer &Force, int MatrixNumber)
-{
-  for (int l=Force.ColumnCounter[MatrixNumber];l--;)
-    Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] = 0.;
-  for (int l=5;l<Force.ColumnCounter[MatrixNumber];l+=3) {
-    double stored = 0;
-    int k=0;
-    do {
-      for (int m=NDIM;m--;) {
-        stored += Force.Matrix[MatrixNumber][ k ][l+m]
-              * Force.Matrix[MatrixNumber][ k ][l+m];
-        Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l+m]  = Force.Matrix[MatrixNumber][ k ][l+m];
-      }
-      k++;
-    } while ((fabs(stored) < MYEPSILON) && (k<Force.RowCounter[MatrixNumber]));
-    for (;k<Force.RowCounter[MatrixNumber];k++) {
-      double tmp = 0;
-      for (int m=NDIM;m--;)
-        tmp += Force.Matrix[MatrixNumber][ k ][l+m]
-              * Force.Matrix[MatrixNumber][ k ][l+m];
-      if ((fabs(tmp) > MYEPSILON) && (tmp < stored)) {  // current force is greater than stored
-        for (int m=NDIM;m--;)
-          Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l+m]  = Force.Matrix[MatrixNumber][ k ][l+m];
-        stored = tmp;
-      }
-    }
-  }
-};
-
-/** Scans forces for the mean in magnitude.
- * Results are stored in the matrix ForceMatrix::MatrixCounter of \a Force.
- * \param Force ForceMatrix class containing matrix values
-  * \param MatrixNumber the index for the ForceMatrix::matrix array
- */
-void CreateMeanForce(class MatrixContainer &Force, int MatrixNumber)
-{
-  int divisor = 0;
-  for (int l=Force.ColumnCounter[MatrixNumber];l--;)
-    Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] = 0.;
-  for (int l=5;l<Force.ColumnCounter[MatrixNumber];l+=3) {
-    double tmp = 0;
-    for (int k=Force.RowCounter[MatrixNumber];k--;) {
-      double norm = 0.;
-      for (int m=NDIM;m--;)
-        norm += Force.Matrix[MatrixNumber][ k ][l+m]
-              * Force.Matrix[MatrixNumber][ k ][l+m];
-      tmp += sqrt(norm);
-      if (fabs(norm) > MYEPSILON) divisor++;
-    }
-    tmp /= (double)divisor;
-    Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] = tmp;
-  }
-};
-
-/** Scans forces for the maximum in magnitude.
- * Results are stored in the matrix ForceMatrix::MatrixCounter of \a Force.
- * \param Force ForceMatrix class containing matrix values
- * \param MatrixNumber the index for the ForceMatrix::matrix array
- */
-void CreateMaximumForce(class MatrixContainer &Force, int MatrixNumber)
-{
-  for (int l=5;l<Force.ColumnCounter[MatrixNumber];l+=3) {
-    double stored = 0;
-    for (int k=Force.RowCounter[MatrixNumber];k--;) {
-      double tmp = 0;
-      for (int m=NDIM;m--;)
-        tmp += Force.Matrix[MatrixNumber][ k ][l+m]
-              * Force.Matrix[MatrixNumber][ k ][l+m];
-      if (tmp > stored) {  // current force is greater than stored
-        for (int m=NDIM;m--;)
-          Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l+m]  = Force.Matrix[MatrixNumber][ k ][l+m];
-        stored = tmp;
-      }
-    }
-  }
-};
-
-/** Leaves the Force.Matrix as it is.
- * \param Force ForceMatrix class containing matrix values
- * \param MatrixNumber the index for the ForceMatrix::matrix array
-*/
-void CreateSameForce(class MatrixContainer &Force, int MatrixNumber)
-{
-  // does nothing
-};
-
-/** Adds vectorwise all forces.
- * Results are stored in the matrix ForceMatrix::MatrixCounter of \a Force.
- * \param Force ForceMatrix class containing matrix values
- * \param MatrixNumber the index for the ForceMatrix::matrix array
- */
-void CreateVectorSumForce(class MatrixContainer &Force, int MatrixNumber)
-{
-  for (int l=Force.ColumnCounter[MatrixNumber];l--;)
-    Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] = 0.;
-  for (int l=0;l<Force.ColumnCounter[MatrixNumber];l++) {
-    for (int k=Force.RowCounter[MatrixNumber];k--;)
-      Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] += Force.Matrix[MatrixNumber][k][l];
-  }
-};
-
-/** Writes the standard pyxplot header info.
- * \param keycolumns number of columns of the key
- * \param *key position of key
- * \param *logscale axis for logscale
- * \param *extraline extra set lines if desired
- * \param mxtics small tics at ...
- * \param xtics large tics at ...
- * \param *xlabel label for x axis
- * \param *ylabel label for y axis
- */
-void CreatePlotHeader(ofstream &output, const char *prefix, const int keycolumns, const char *key, const char *logscale, const char *extraline, const int mxtics, const int xtics, const char *xlabel, const char *ylabel)
-{
-  //output << "#!/home/heber/build/pyxplot/pyxplot" << endl << endl;
-  output << "reset" << endl;
-  output << "set keycolumns "<< keycolumns << endl;
-  output << "set key " << key << endl;
-  output << "set mxtics "<< mxtics << endl;
-  output << "set xtics "<< xtics << endl;
-  if (logscale != NULL)
-    output << "set logscale " << logscale << endl;
-  if (extraline != NULL)
-    output << extraline << endl;
-  output << "set xlabel '" << xlabel << "'" << endl;
-  output << "set ylabel '" << ylabel << "'" << endl;
-  output << "set terminal eps color" << endl;
-  output << "set output '"<< prefix << ".eps'" << endl;
-};
-
-/** Creates the pyxplotfile for energy data.
- * \param Matrix MatrixContainer with matrix values
- * \param KeySets contains bond order
- * \param *dir directory
- * \param *prefix prefix for all filenames (without ending)
- * \param keycolumns number of columns of the key
- * \param *key position of key
- * \param logscale axis for logscale
- * \param mxtics small tics at ...
- * \param xtics large tics at ...
- * \param xlabel label for x axis
- * \param xlabel label for x axis
- * \param *xrange xrange
- * \param *yrange yrange
- * \param *xargument number of column to plot against (x axis)
- * \param uses using string for plot command
- * \param (*CreatePlotLines) function reference that writes a single plot line
- * \return true if file was written successfully
- */
-bool CreatePlotOrder(class MatrixContainer &Matrix, const class KeySetsContainer &KeySets, const char *dir, const char *prefix, const int keycolumns, const char *key, const char *logscale, const char *extraline, const int mxtics, const int xtics, const char *xlabel, const char *ylabel, const char *xrange, const char *yrange, const char *xargument, const char *uses, void (*CreatePlotLines)(ofstream &, class MatrixContainer &, const char *, const char *, const char *))
-{
-  stringstream filename;
-  ofstream output;
-
-  filename << prefix << ".pyx";
-  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
-  CreatePlotHeader(output, prefix, keycolumns, key, logscale, extraline, mxtics, xtics, xlabel, ylabel);
-  output << "plot " << xrange << " " << yrange << " \\" << endl;
-  CreatePlotLines(output, Matrix, prefix, xargument, uses);
-  output.close();
-  return true;
-};
-
-/** Writes plot lines for absolute energies.
- * \param output file handler
- * \param Energy MatrixContainer with matrix values
- * \param *prefix prefix of data file
- * \param *xargument number of column to plot against (x axis)
- * \param *uses uses command
- */
-void AbsEnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses)
-{
-  stringstream line(Energy.Header[ Energy.MatrixCounter ]);
-  string token;
-
-  getline(line, token, '\t');
-  for (int i=2; i<= Energy.ColumnCounter[Energy.MatrixCounter];i++) {
-    getline(line, token, '\t');
-    while (token[0] == ' ') // remove leading white spaces
-      token.erase(0,1);
-    output << "'" << prefix << ".dat' title '" << token << "' using " << xargument << ":(abs($" << i+2 << ")) " << uses;
-    if (i != (Energy.ColumnCounter[Energy.MatrixCounter]))
-      output << ", \\";
-    output << endl;
-  }
-};
-
-/** Writes plot lines for energies.
- * \param output file handler
- * \param Energy MatrixContainer with matrix values
- * \param *prefix prefix of data file
- * \param *xargument number of column to plot against (x axis)
- * \param *uses uses command
- */
-void EnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses)
-{
-  stringstream line(Energy.Header[Energy.MatrixCounter]);
-  string token;
-
-  getline(line, token, '\t');
-  for (int i=1; i<= Energy.ColumnCounter[Energy.MatrixCounter];i++) {
-    getline(line, token, '\t');
-    while (token[0] == ' ') // remove leading white spaces
-      token.erase(0,1);
-    output << "'" << prefix << ".dat' title '" << token << "' using " << xargument << ":" << i+2 << " " << uses;
-    if (i != (Energy.ColumnCounter[Energy.MatrixCounter]))
-      output << ", \\";
-    output << endl;
-  }
-};
-
-/** Writes plot lines for absolute force magnitudes.
- * \param output file handler
- * \param Force MatrixContainer with matrix values
- * \param *prefix prefix of data file
- * \param *xargument number of column to plot against (x axis)
- * \param *uses uses command
- */
-void ForceMagnitudePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses)
-{
-  stringstream line(Force.Header[Force.MatrixCounter]);
-  string token;
-
-  getline(line, token, '\t');
-  getline(line, token, '\t');
-  getline(line, token, '\t');
-  getline(line, token, '\t');
-  getline(line, token, '\t');
-  for (int i=7; i< Force.ColumnCounter[Force.MatrixCounter];i+=NDIM) {
-    getline(line, token, '\t');
-    while (token[0] == ' ') // remove leading white spaces
-      token.erase(0,1);
-    token.erase(token.length(), 1);  // kill residual index char (the '0')
-    output << "'" << prefix << ".dat' title '" << token << "' using " << xargument << ":(sqrt($" << i+1 << "*$" << i+1 << "+$" << i+2 << "*$" << i+2 << "+$" << i+3 << "*$" << i+3 << ")) " << uses;
-    if (i != (Force.ColumnCounter[Force.MatrixCounter]-1))
-      output << ", \\";
-    output << endl;
-    getline(line, token, '\t');
-    getline(line, token, '\t');
-  }
-};
-
-/** Writes plot lines for first component of force vector.
- * \param output file handler
- * \param Force MatrixContainer with matrix values
- * \param *prefix prefix of data file
- * \param *xargument number of column to plot against (x axis)
- * \param *uses uses command
- */
-void AbsFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses)
-{
-  stringstream line(Force.Header[Force.MatrixCounter]);
-  string token;
-
-  getline(line, token, '\t');
-  getline(line, token, '\t');
-  getline(line, token, '\t');
-  getline(line, token, '\t');
-  getline(line, token, '\t');
-  for (int i=7; i< Force.ColumnCounter[Force.MatrixCounter];i+=NDIM) {
-    getline(line, token, '\t');
-    while (token[0] == ' ') // remove leading white spaces
-      token.erase(0,1);
-    token.erase(token.length(), 1);  // kill residual index char (the '0')
-    output << "'" << prefix << ".dat' title '" << token << "' using " << xargument << ":(abs($" << i+1 << ")) " << uses;
-    if (i != (Force.ColumnCounter[Force.MatrixCounter]-1))
-      output << ", \\";
-    output << endl;
-    getline(line, token, '\t');
-    getline(line, token, '\t');
-  }
-};
-
-/** Writes plot lines for force vector as boxes with a fillcolor.
- * \param output file handler
- * \param Force MatrixContainer with matrix values
- * \param *prefix prefix of data file
- * \param *xargument number of column to plot against (x axis)
- * \param *uses uses command
- */
-void BoxesForcePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses)
-{
-  stringstream line(Force.Header[Force.MatrixCounter]);
-  const char *fillcolor[5] = {"black", "red", "blue", "green", "cyan"};
-  string token;
-
-  getline(line, token, '\t');
-  getline(line, token, '\t');
-  getline(line, token, '\t');
-  getline(line, token, '\t');
-  getline(line, token, '\t');
-  for (int i=7; i< Force.ColumnCounter[Force.MatrixCounter];i+=NDIM) {
-    getline(line, token, '\t');
-    while (token[0] == ' ') // remove leading white spaces
-      token.erase(0,1);
-    token.erase(token.length(), 1);  // kill residual index char (the '0')
-    output << "'" << prefix << ".dat' title '" << token << "' using ($" << xargument << "+" << fixed << setprecision(1) << (double)((i-7)/3)*0.2 << "):(sqrt($" << i+1 << "*$" << i+1 << "+$" << i+2 << "*$" << i+2 << "+$" << i+3 << "*$" << i+3 << ")) " << uses << " " << fillcolor[(i-7)/3];
-    if (i != (Force.ColumnCounter[Force.MatrixCounter]-1))
-      output << ", \\";
-    output << endl;
-    getline(line, token, '\t');
-    getline(line, token, '\t');
-  }
-};
-
-/** Writes plot lines for first force vector component as boxes with a fillcolor.
- * \param output file handler
- * \param Force MatrixContainer with matrix values
- * \param *prefix prefix of data file
- * \param *xargument number of column to plot against (x axis)
- * \param *uses uses command
- */
-void BoxesFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses)
-{
-  stringstream line(Force.Header[Force.MatrixCounter]);
-  const char *fillcolor[5] = {"black", "red", "blue", "green", "cyan"};
-  string token;
-
-  getline(line, token, '\t');
-  getline(line, token, '\t');
-  getline(line, token, '\t');
-  getline(line, token, '\t');
-  getline(line, token, '\t');
-  for (int i=7; i< Force.ColumnCounter[Force.MatrixCounter];i+=NDIM) {
-    getline(line, token, '\t');
-    while (token[0] == ' ') // remove leading white spaces
-      token.erase(0,1);
-    token.erase(token.length(), 1);  // kill residual index char (the '0')
-    output << "'" << prefix << ".dat' title '" << token << "' using ($" << xargument << "+" << fixed << setprecision(1) << (double)((i-7)/3)*0.2 << "):" << i+1 << " " << uses << " " << fillcolor[(i-7)/3];
-    if (i != (Force.ColumnCounter[Force.MatrixCounter]-1))
-      output << ", \\";
-    output << endl;
-    getline(line, token, '\t');
-    getline(line, token, '\t');
-  }
-};
Index: c/datacreator.hpp
===================================================================
--- src/datacreator.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,64 +1,0 @@
-/** \file datacreator.cpp
- *
- * Definitions of assisting functions in creating data and plot files.
- *
- */
-
-#ifndef DATACREATOR_HPP_
-#define DATACREATOR_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-using namespace std;
-
-#include <iosfwd>
-
-/****************************************** forward declarations *****************************/
-
-class EnergyMatrix;
-class ForceMatrix;
-class HessianMatrix;
-class KeySetsContainer;
-class MatrixContainer;
-
-/********************************************** declarations *******************************/
-
-bool OpenOutputFile(ofstream &output, const char *dir, const char *filename);
-bool AppendOutputFile(ofstream &output, const char *dir, const char *filename);
-
-bool CreateDataEnergyOrder(class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
-bool CreateDataDeltaEnergyOrder(class EnergyMatrix &Energy, class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
-bool CreateDataForcesOrder(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int));
-bool CreateDataForcesOrderPerAtom(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
-bool CreateDataDeltaForcesOrder(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int));
-bool CreateDataDeltaForcesOrderPerAtom(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum); 
-bool CreateDataHessianOrderPerAtom(class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum); 
-bool CreateDataDeltaHessianOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum); 
-bool CreateDataDeltaFrobeniusOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum); 
-bool CreateDataFragment(class MatrixContainer &ForceFragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int));
-bool CreateDataFragmentOrder(class MatrixContainer &Fragment, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateFragmentOrder)(class MatrixContainer &, class KeySetsContainer &, int));
-
-void CreateEnergy(class MatrixContainer &Energy, int MatrixNumber);
-void CreateMaxFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
-void CreateMinFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
-void CreateMinimumForce(class MatrixContainer &Force, int MatrixNumber);
-void CreateMeanForce(class MatrixContainer &Force, int MatrixNumber);
-void CreateMaximumForce(class MatrixContainer &Force, int MatrixNumber);
-void CreateSameForce(class MatrixContainer &Force, int MatrixNumber);
-void CreateVectorSumForce(class MatrixContainer &Force, int MatrixNumber);
-
-void CreatePlotHeader(ofstream &output, const char *prefix, const int keycolumns, const char *key, const char *logscale, const char *extraline, const int mxtics, const int xtics, const char *xlabel, const char *ylabel);
-bool CreatePlotOrder(class MatrixContainer &Matrix, const class KeySetsContainer &KeySet, const char *dir, const char *prefix, const int keycolumns, const char *key, const char *logscale, const char *extraline, const int mxtics, const int xtics, const char *xlabel, const char *ylabel, const char *xrange, const char *yrange, const char *xargument, const char *uses, void (*CreatePlotLines)(ofstream &, class MatrixContainer &, const char *, const char *, const char *));
-
-void AbsEnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses);
-void EnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses);
-void ForceMagnitudePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
-void AbsFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
-void BoxesForcePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
-void BoxesFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
-
-#endif /*DATACREATOR_HPP_*/
Index: c/element.cpp
===================================================================
--- src/element.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,186 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/** \file element.cpp
- * 
- * Function implementations for the class element.
- * 
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include <iomanip>
-#include <fstream>
-
-#include "CodePatterns/Assert.hpp"
-#include "element.hpp"
-
-using namespace std;
-
-/************************************* Functions for class element **********************************/
-
-/** Constructor of class element.
- */
-element::element() :
-  mass(0),
-  CovalentRadius(0),
-  VanDerWaalsRadius(0),
-	Z(-1),
-	Valence(0),
-	NoValenceOrbitals(0)
-{
-};
-
-element::element(const element &src) :
-  mass(src.mass),
-  CovalentRadius(src.CovalentRadius),
-  VanDerWaalsRadius(src.VanDerWaalsRadius),
-  Z(src.Z),
-  Valence(src.Valence),
-  NoValenceOrbitals(src.NoValenceOrbitals),
-  name(src.name),
-  symbol(src.symbol)
-{
-  period = src.period;
-  group = src.group;
-  block = src.block;
-}
-
-/** Destructor of class element.
- */
-element::~element() {};
-
-element &element::operator=(const element &src){
-  if(this!=&src){
-    mass=src.mass;
-    CovalentRadius=src.CovalentRadius;
-    VanDerWaalsRadius=src.VanDerWaalsRadius;
-    Z=src.Z;
-    Valence=src.Valence;
-    NoValenceOrbitals=src.NoValenceOrbitals;
-    name=src.name;
-    symbol=src.symbol;
-    period = src.period;
-    group = src.group;
-    block = src.block;
-  }
-  return *this;
-}
-
-/** Prints element data to \a *out.
- * \param *out outstream
- */
-bool element::Output(ostream * const out) const
-{ 
-  if (out != NULL) {
-    *out << name << "\t" << symbol << "\t" << period << "\t" << group << "\t" << block << "\t" << Z << "\t" << mass << "\t" << CovalentRadius << "\t" << VanDerWaalsRadius << endl;
-    //*out << Z << "\t"  << fixed << setprecision(11) << showpoint << mass << "g/mol\t" << name << "\t" << symbol << "\t" << endl;
-    return true;
-  } else
-    return false;
-};
-
-/** Prints element data to \a *out.
- * \param *out outstream
- * \param No  cardinal number of element
- * \param NoOfAtoms total number of atom of this element type
- */
-bool element::Checkout(ostream * const out, const int Number, const int NoOfAtoms) const
-{ 
-  if (out != NULL) {
-    *out << "Ion_Type" << Number << "\t" << NoOfAtoms << "\t" << Z << "\t1.0\t3\t3\t" << fixed << setprecision(11) << showpoint << mass << "\t" << name << "\t" << symbol <<endl;
-    return true;
-  } else
-    return false;
-};
-
-atomicNumber_t element::getNumber() const{
-  return Z;
-}
-
-double element::getMass() const
-{
-  return mass;
-}
-
-double element::getCovalentRadius() const
-{
-  return CovalentRadius;
-}
-
-double element::getElectronegativity() const
-{
-  return Electronegativity;
-}
-
-double element::getVanDerWaalsRadius() const
-{
-  return VanDerWaalsRadius;
-}
-
-int element::getAtomicNumber() const
-{
-  return Z;
-}
-
-double element::getValence() const
-{
-  return Valence;
-}
-
-int element::getNoValenceOrbitals() const
-{
-  return NoValenceOrbitals;
-}
-
-double element::getHBondDistance(const int i) const
-{
-  ASSERT((i>=0) && (i<3), "Access to element::HBondDistance out of bounds.");
-  return HBondDistance[i];
-}
-
-double element::getHBondAngle(const int i) const
-{
-  ASSERT((i>=0) && (i<3), "Access to element::HBondAngle out of bounds.");
-  return HBondAngle[i];
-}
-
-string &element::getSymbol(){
-  return symbol;
-}
-
-const string &element::getSymbol() const{
-  return symbol;
-}
-
-void element::setSymbol(const std::string &temp)
-{
-  symbol = temp;
-}
-
-std::string &element::getName(){
-  return name;
-}
-
-const std::string &element::getName() const{
-  return name;
-}
-
-void element::setName(const std::string &temp)
-{
-  name = temp;
-}
-
-std::ostream &operator<<(std::ostream &ost,const element &elem){
-  ost << elem.getName() << "(" << elem.getNumber() << ")";
-  return ost;
-}
Index: c/element.hpp
===================================================================
--- src/element.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,84 +1,0 @@
-/*
- * element.hpp
- *
- *  Created on: Aug 3, 2009
- *      Author: heber
- */
-
-#ifndef ELEMENT_HPP_
-#define ELEMENT_HPP_
-
-/*********************************************** includes ***********************************/
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <iosfwd>
-#include <string>
-
-#include "LinearAlgebra/defs.hpp"
-#include "types.hpp"
-
-class periodentafel;
-
-/********************************************** declarations *******************************/
-
-/** Chemical element.
- * Class incorporates data for a certain chemical element to be referenced from atom class.
- */
-class element {
-  friend class periodentafel;
-  public:
-    element();
-    element(const element&);
-    ~element();
-
-    element &operator=(const element&);
-
-    // accessor functions
-    atomicNumber_t getNumber() const;
-    double getMass() const;
-    double getCovalentRadius() const;
-    double getElectronegativity() const;
-    double getVanDerWaalsRadius() const;
-    int getAtomicNumber() const;
-    double getValence() const;
-    int getNoValenceOrbitals() const;
-    double getHBondDistance(const int i) const;
-    double getHBondAngle(const int i) const;
-
-    std::string &getSymbol();
-    const std::string &getSymbol() const;
-    void setSymbol(const std::string &temp);
-
-    std::string &getName();
-    const std::string &getName() const;
-    void setName(const std::string &temp);
-
-    //> print element entries to screen
-    bool Output(std::ostream * const out) const;
-    bool Checkout(std::ostream * const out, const int No, const int NoOfAtoms) const;
-
-  private:
-    double mass;    //!< mass in g/mol
-    double CovalentRadius;  //!< covalent radius
-    double Electronegativity; //!< electronegativity in Pauling units
-    double VanDerWaalsRadius;  //!< can-der-Waals radius
-    int Z;          //!< atomic number
-    std::string period;    //!< period: n quantum number
-    std::string group;    //!< group: l quantum number
-    std::string block;    //!< block: l quantum number
-    double Valence;   //!< number of valence electrons for this element
-    int NoValenceOrbitals;  //!< number of valence orbitals, used for determining bond degree in molecule::CreateConnectmatrix()
-    double HBondDistance[NDIM]; //!< distance in Angstrom of this element to hydrogen  (for single, double and triple bonds)
-    double HBondAngle[NDIM];     //!< typical angle for one, two, three bonded hydrogen (in degrees)
-
-    std::string name;  //!< atom name, i.e. "Hydrogen"
-    std::string symbol; //!< short form of the atom, i.e. "H"
-};
-
-std::ostream &operator<<(std::ostream&,const element&);
-
-#endif /* ELEMENT_HPP_ */
Index: c/elements.db
===================================================================
--- src/elements.db	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,112 +1,0 @@
-#	Covalent	radius	of	each	element	in	Angstroem	from	CSD	(binding	is:	[Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t]	with	t	=	0.4A
-#Element	Name	Symbol	Period	Group	Block	Atomic	Number	AtomicWeight	Covalent	Radius	vdW	Radius
-Hydrogen	H	1	1	s	1	1.008	0.23	1.09
-Helium	He	1	18	p	2	4.003	1.5	1.4
-Lithium	Li	2	1	s	3	6.941	0.68	1.82
-Beryllium	Be	2	2	s	4	9.012	0.35	2
-Boron	B	2	13	p	5	10.811	0.83	2
-Carbon	C	2	14	p	6	12.011	0.68	1.7
-Nitrogen	N	2	15	p	7	14.007	0.68	1.55
-Oxygen	O	2	16	p	8	15.999	0.68	1.52
-Fluorine	F	2	17	p	9	18.998	0.64	1.47
-Neon	Ne	2	18	p	10	20.18	1.5	1.54
-Sodium	Na	3	1	s	11	22.991	0.97	2.27
-Magnesium	Mg	3	2	s	12	24.305	1.1	1.73
-Aluminium	Al	3	13	p	13	26.982	1.35	2
-Silicon	Si	3	14	p	14	28.086	1.2	2.1
-Phosphorus	P	3	15	p	15	30.974	1.05	1.8
-Sulphur	S	3	16	p	16	32.066	1.02	1.8
-Chlorine	Cl	3	17	p	17	35.453	0.99	1.75
-Argon	Ar	3	18	p	18	39.948	1.51	1.88
-Potassium	K	4	1	s	19	39.098	1.33	2.75
-Calcium	Ca	4	2	s	20	40.078	0.99	2
-Scandium	Sc	4	3	d	21	44.956	1.44	2
-Titanium	Ti	4	4	d	22	47.867	1.47	2
-Vanadium	V	4	5	d	23	50.942	1.33	2
-Chromium	Cr	4	6	d	24	51.996	1.35	2
-Manganese	Mn	4	7	d	25	54.938	1.35	2
-Iron	Fe	4	8	d	26	55.845	1.34	2
-Cobalt	Co	4	9	d	27	58.933	1.33	2
-Nickel	Ni	4	10	d	28	58.693	1.5	1.63
-Copper	Cu	4	11	d	29	63.546	1.52	1.4
-Zinc	Zn	4	12	d	30	65.39	1.45	1.39
-Gallium	Ga	4	13	p	31	69.723	1.22	1.87
-Germanium	Ge	4	14	p	32	72.61	1.17	2
-Arsenic	As	4	15	p	33	74.922	1.21	1.85
-Selenium	Se	4	16	p	34	78.96	1.22	1.9
-Bromine	Br	4	17	p	35	79.904	1.21	1.85
-Krypton	Kr	4	18	p	36	83.8	1.5	2.02
-Rubidium	Rb	5	1	s	37	85.468	1.47	2
-Strontium	Sr	5	2	s	38	87.62	1.12	2
-Yttrium	Y	5	3	d	39	88.906	1.78	2
-Zirconium	Zr	5	4	d	40	91.224	1.56	2
-Niobium	Nb	5	5	d	41	92.906	1.48	2
-Molybdenum	Mo	5	6	d	42	95.94	1.47	2
-Technetium	Tc	5	7	d	43	98	1.35	2
-Ruthenium	Ru	5	8	d	44	101.07	1.4	2
-Rhodium	Rh	5	9	d	45	102.906	1.45	2
-Palladium	Pd	5	10	d	46	106.42	1.5	1.63
-Silver	Ag	5	11	d	47	107.868	1.59	1.72
-Cadmium	Cd	5	12	d	48	112.411	1.69	1.58
-Indium	In	5	13	p	49	114.818	1.63	1.93
-Tin	Sn	5	14	p	50	118.71	1.46	2.17
-Antimony	Sb	5	15	p	51	121.76	1.46	2
-Tellurium	Te	5	16	p	52	127.6	1.47	2.06
-Iodine	I	5	17	p	53	126.904	1.4	1.98
-Xenon	Xe	5	18	p	54	131.29	1.5	2.16
-Caesium	Cs	6	1	s	55	132.905	1.67	2
-Barium	Ba	6	2	s	56	137.327	1.34	2
-Lanthanum	La	6Lan	19	f	57	138.906	1.87	2
-Cerium	Ce	6Lan	19	f	58	140.116	1.83	2
-Praseodymium	Pr	6Lan	19	f	59	140.908	1.82	2
-Neodymium	Nd	6Lan	19	f	60	144.24	1.81	2
-Promethium	Pm	6Lan	19	f	61	145	1.8	2
-Samarium	Sm	6Lan	19	f	62	150.36	1.8	2
-Europium	Eu	6Lan	19	f	63	151.964	1.99	2
-Gadolinium	Gd	6Lan	19	f	64	157.25	1.79	2
-Terbium	Tb	6Lan	19	f	65	158.925	1.76	2
-Dysprosium	Dy	6Lan	19	f	66	162.5	1.75	2
-Holmium	Ho	6Lan	19	f	67	164.93	1.74	2
-Erbium	Er	6Lan	19	f	68	167.26	1.73	2
-Thulium	Tm	6Lan	19	f	69	168.934	1.72	2
-Ytterbium	Yb	6Lan	19	f	70	173.04	1.94	2
-Lutetium	Lu	6	3	d	71	174.967	1.72	2
-Hafnium	Hf	6	4	d	72	178.49	1.57	2
-Tantalum	Ta	6	5	d	73	180.948	1.43	2
-Tungsten	W	6	6	d	74	183.84	1.37	2
-Rhenium	Re	6	7	d	75	186.207	1.35	2
-Osmium	Os	6	8	d	76	190.23	1.37	2
-Iridium	Ir	6	9	d	77	192.217	1.32	2
-Platinum	Pt	6	10	d	78	195.078	1.5	1.72
-Gold	Au	6	11	d	79	196.967	1.5	1.66
-Mercury	Hg	6	12	d	80	200.59	1.7	1.55
-Thallium	Tl	6	13	p	81	204.383	1.55	1.96
-Lead	Pb	6	14	p	82	207.2	1.54	2.02
-Bismuth	Bi	6	15	p	83	208.98	1.54	2
-Polonium	Po	6	16	p	84	210	1.68	2
-Astatine	At	6	17	p	85	210	1.21	2
-Radon	Rn	6	18	p	86	222	1.5	2
-Francium	Fr	7	1	s	87	223	1.5	2
-Radium	Ra	7	2	s	88	226	1.9	2
-Actinium	Ac	7Act	20	f	89	227	1.88	2
-Thorium	Th	7Act	20	f	90	232.038	1.79	2
-Protactinium	Pa	7Act	20	f	91	231.036	1.61	2
-Uranium	U	7Act	20	f	92	238.029	1.58	1.86
-Neptunium	Np	7Act	20	f	93	237	1.55	2
-Plutonium	Pu	7Act	20	f	94	244	1.53	2
-Americium	Am	7Act	20	f	95	243	1.51	2
-Curium	Cm	7Act	20	f	96	247	0.99	2
-Berkelium	Bk	7Act	20	f	97	247	1.54	2
-Californium	Cf	7Act	20	f	98	251	1.83	2
-Einsteinium	Es	7Act	20	f	99	252	1.5	2
-Fermium	Fm	7Act	20	f	100	257	1.5	2
-Mendelevium	Md	7Act	20	f	101	258	1.5	2
-Nobelium	No	7Act	20	f	102	259	1.5	2
-Lawrencium	Lr	7	3	d	103	262	1.5	2
-Rutherfordium	Rf	7	4	d	104	261	1.5	2
-Dubnium	Db	7	5	d	105	262	1.5	2
-Seaborgium	Sg	7	6	d	106	266	1.5	2
-Bohrium	Bh	7	7	d	107	264	1.5	2
-Hassium	Hs	7	8	d	108	269	1.5	2
-Meitnerium	Mt	7	9	d	109	268	1.5	2
-Darmstadtium	Ds	7	10	d	110	271	1.5	2
Index: c/elements_db.cpp
===================================================================
--- src/elements_db.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,437 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * elements_db.cpp
- *
- *  Created on: 17.05.2010
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-const char *elementsDB =\
-"#	Covalent	radius	of	each	element	in	Angstroem	from	CSD	(binding	is:	[Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t]	with	t	=	0.4A\n\
-#Element	Name	Symbol	Period	Group	Block	Atomic	Number	AtomicWeight	Covalent	Radius	vdW	Radius\n\
-Hydrogen	H	1	1	s	1	1.008	0.23	1.09\n\
-Helium	He	1	18	p	2	4.003	1.50	1.40\n\
-Lithium	Li	2	1	s	3	6.941	0.68	1.82\n\
-Beryllium	Be	2	2	s	4	9.012	0.35	2.00\n\
-Boron	B	2	13	p	5	10.811	0.83	2.00\n\
-Carbon	C	2	14	p	6	12.011	0.68	1.70\n\
-Nitrogen	N	2	15	p	7	14.007	0.68	1.55\n\
-Oxygen	O	2	16	p	8	15.999	0.68	1.52\n\
-Fluorine	F	2	17	p	9	18.998	0.64	1.47\n\
-Neon	Ne	2	18	p	10	20.180	1.50	1.54\n\
-Sodium	Na	3	1	s	11	22.991	0.97	2.27\n\
-Magnesium	Mg	3	2	s	12	24.305	1.10	1.73\n\
-Aluminium	Al	3	13	p	13	26.982	1.35	2.00\n\
-Silicon	Si	3	14	p	14	28.086	1.20	2.10\n\
-Phosphorus	P	3	15	p	15	30.974	1.05	1.80\n\
-Sulphur	S	3	16	p	16	32.066	1.02	1.80\n\
-Chlorine	Cl	3	17	p	17	35.453	0.99	1.75\n\
-Argon	Ar	3	18	p	18	39.948	1.51	1.88\n\
-Potassium	K	4	1	s	19	39.098	1.33	2.75\n\
-Calcium	Ca	4	2	s	20	40.078	0.99	2.00\n\
-Scandium	Sc	4	3	d	21	44.956	1.44	2.00\n\
-Titanium	Ti	4	4	d	22	47.867	1.47	2.00\n\
-Vanadium	V	4	5	d	23	50.942	1.33	2.00\n\
-Chromium	Cr	4	6	d	24	51.996	1.35	2.00\n\
-Manganese	Mn	4	7	d	25	54.938	1.35	2.00\n\
-Iron	Fe	4	8	d	26	55.845	1.34	2.00\n\
-Cobalt	Co	4	9	d	27	58.933	1.33	2.00\n\
-Nickel	Ni	4	10	d	28	58.693	1.50	1.63\n\
-Copper	Cu	4	11	d	29	63.546	1.52	1.40\n\
-Zinc	Zn	4	12	d	30	65.390	1.45	1.39\n\
-Gallium	Ga	4	13	p	31	69.723	1.22	1.87\n\
-Germanium	Ge	4	14	p	32	72.610	1.17	2.00\n\
-Arsenic	As	4	15	p	33	74.922	1.21	1.85\n\
-Selenium	Se	4	16	p	34	78.960	1.22	1.90\n\
-Bromine	Br	4	17	p	35	79.904	1.21	1.85\n\
-Krypton	Kr	4	18	p	36	83.800	1.50	2.02\n\
-Rubidium	Rb	5	1	s	37	85.468	1.47	2.00\n\
-Strontium	Sr	5	2	s	38	87.620	1.12	2.00\n\
-Yttrium	Y	5	3	d	39	88.906	1.78	2.00\n\
-Zirconium	Zr	5	4	d	40	91.224	1.56	2.00\n\
-Niobium	Nb	5	5	d	41	92.906	1.48	2.00\n\
-Molybdenum	Mo	5	6	d	42	95.940	1.47	2.00\n\
-Technetium	Tc	5	7	d	43	98	1.35	2.00\n\
-Ruthenium	Ru	5	8	d	44	101.070	1.40	2.00\n\
-Rhodium	Rh	5	9	d	45	102.906	1.45	2.00\n\
-Palladium	Pd	5	10	d	46	106.420	1.50	1.63\n\
-Silver	Ag	5	11	d	47	107.868	1.59	1.72\n\
-Cadmium	Cd	5	12	d	48	112.411	1.69	1.58\n\
-Indium	In	5	13	p	49	114.818	1.63	1.93\n\
-Tin	Sn	5	14	p	50	118.71	1.46	2.17\n\
-Antimony	Sb	5	15	p	51	121.760	1.46	2.00\n\
-Tellurium	Te	5	16	p	52	127.600	1.47	2.06\n\
-Iodine	I	5	17	p	53	126.904	1.40	1.98\n\
-Xenon	Xe	5	18	p	54	131.290	1.50	2.16\n\
-Caesium	Cs	6	1	s	55	132.905	1.67	2.00\n\
-Barium	Ba	6	2	s	56	137.327	1.34	2.00\n\
-Lutetium	Lu	6	3	d	71	174.967	1.72	2.00\n\
-Hafnium	Hf	6	4	d	72	178.490	1.57	2.00\n\
-Tantalum	Ta	6	5	d	73	180.948	1.43	2.00\n\
-Tungsten	W	6	6	d	74	183.840	1.37	2.00\n\
-Rhenium	Re	6	7	d	75	186.207	1.35	2.00\n\
-Osmium	Os	6	8	d	76	190.230	1.37	2.00\n\
-Iridium	Ir	6	9	d	77	192.217	1.32	2.00\n\
-Platinum	Pt	6	10	d	78	195.078	1.50	1.72\n\
-Gold	Au	6	11	d	79	196.967	1.50	1.66\n\
-Mercury	Hg	6	12	d	80	200.590	1.70	1.55\n\
-Thallium	Tl	6	13	p	81	204.383	1.55	1.96\n\
-Lead	Pb	6	14	p	82	207.200	1.54	2.02\n\
-Bismuth	Bi	6	15	p	83	208.980	1.54	2.00\n\
-Polonium	Po	6	16	p	84	210	1.68	2.00\n\
-Astatine	At	6	17	p	85	210	1.21	2.00\n\
-Radon	Rn	6	18	p	86	222	1.50	2.00\n\
-Cerium	Ce	6Lan	19	f	58	140.116	1.83	2.00\n\
-Dysprosium	Dy	6Lan	19	f	66	162.500	1.75	2.00\n\
-Erbium	Er	6Lan	19	f	68	167.260	1.73	2.00\n\
-Europium	Eu	6Lan	19	f	63	151.964	1.99	2.00\n\
-Gadolinium	Gd	6Lan	19	f	64	157.250	1.79	2.00\n\
-Holmium	Ho	6Lan	19	f	67	164.930	1.74	2.00\n\
-Lanthanum	La	6Lan	19	f	57	138.906	1.87	2.00\n\
-Neodymium	Nd	6Lan	19	f	60	144.240	1.81	2.00\n\
-Promethium	Pm	6Lan	19	f	61	145	1.80	2.00\n\
-Praseodymium	Pr	6Lan	19	f	59	140.908	1.82	2.00\n\
-Samarium	Sm	6Lan	19	f	62	150.360	1.80	2.00\n\
-Terbium	Tb	6Lan	19	f	65	158.925	1.76	2.00\n\
-Thulium	Tm	6Lan	19	f	69	168.934	1.72	2.00\n\
-Ytterbium	Yb	6Lan	19	f	70	173.040	1.94	2.00\n\
-Francium	Fr	7	1	s	87	223	1.50	2.00\n\
-Radium	Ra	7	2	s	88	226	1.90	2.00\n\
-Lawrencium	Lr	7	3	d	103	262	1.50	2.00\n\
-Rutherfordium	Rf	7	4	d	104	261	1.50	2.00\n\
-Dubnium	Db	7	5	d	105	262	1.50	2.00\n\
-Seaborgium	Sg	7	6	d	106	266	1.50	2.00\n\
-Bohrium	Bh	7	7	d	107	264	1.50	2.00\n\
-Hassium	Hs	7	8	d	108	269	1.50	2.00\n\
-Meitnerium	Mt	7	9	d	109	268	1.50	2.00\n\
-Darmstadtium	Ds	7	10	d	110	271	1.50	2.00\n\
-Actinium	Ac	7Act	20	f	89	227	1.88	2.00\n\
-Americium	Am	7Act	20	f	95	243	1.51	2.00\n\
-Berkelium	Bk	7Act	20	f	97	247	1.54	2.00\n\
-Californium	Cf	7Act	20	f	98	251	1.83	2.00\n\
-Curium	Cm	7Act	20	f	96	247	0.99	2.00\n\
-Einsteinium	Es	7Act	20	f	99	252	1.50	2.00\n\
-Fermium	Fm	7Act	20	f	100	257	1.50	2.00\n\
-Mendelevium	Md	7Act	20	f	101	258	1.50	2.00\n\
-Nobelium	No	7Act	20	f	102	259	1.50	2.00\n\
-Neptunium	Np	7Act	20	f	93	237	1.55	2.00\n\
-Protactinium	Pa	7Act	20	f	91	231.036	1.61	2.00\n\
-Plutonium	Pu	7Act	20	f	94	244	1.53	2.00\n\
-Thorium	Th	7Act	20	f	90	232.038	1.79	2.00\n\
-Uranium	U	7Act	20	f	92	238.029	1.58	1.86\n\
-";
-
-const char *ElectronegativitiesDB =\
-"#atomic number\tEN [Pauling units], taken from http://en.wikipedia.org/wiki/Electronegativities_of_the_elements_%28data_page%29\n\
-1 2.2\n\
-2 -1\n\
-3 0.98\n\
-4 1.57\n\
-5 2.04\n\
-6 2.55\n\
-7 3.04\n\
-8 3.44\n\
-9  3.98\n\
-10  -1\n\
-11  0.93\n\
-12  1.31\n\
-13  1.61\n\
-14  1.90\n\
-15  2.19\n\
-16  2.58\n\
-17  3.16\n\
-18  -1\n\
-19  0.82\n\
-20  1.00\n\
-21  1.36\n\
-22  1.54\n\
-23  1.63\n\
-24  1.66\n\
-25  1.55\n\
-26  1.83\n\
-27  1.88\n\
-28  1.91\n\
-29  1.90\n\
-30  1.65\n\
-31  1.81\n\
-32  2.01\n\
-33  2.18\n\
-34  2.55\n\
-35  2.96\n\
-36  3.00\n\
-37  0.82\n\
-38  0.95\n\
-39  1.22\n\
-40  1.33\n\
-41  1.6\n\
-42  2.16\n\
-43  1.9\n\
-44  2.2\n\
-45  2.28\n\
-46  2.20\n\
-47  1.93\n\
-48  1.69\n\
-49  1.78\n\
-50  1.96\n\
-51  2.05\n\
-52  2.1\n\
-53  2.66\n\
-54  2.6\n\
-55  0.79\n\
-56  0.89\n\
-57  1.10\n\
-58  1.12\n\
-59  1.13\n\
-60  1.14\n\
-61  -1\n\
-62  1.17\n\
-63  -1\n\
-64  1.20\n\
-65  -1\n\
-66  1.22\n\
-67  1.23\n\
-68  1.24\n\
-69  1.25\n\
-70  -1\n\
-71  1.27\n\
-72  1.3\n\
-73  1.5\n\
-74  2.36\n\
-75  1.9\n\
-76  2.2\n\
-77  2.20\n\
-78  2.28\n\
-79  2.54\n\
-80  2.00\n\
-81  1.62\n\
-82  2.33\n\
-83  2.02\n\
-84  2.0\n\
-85  2.2\n\
-86  -1\n\
-87  0.7\n\
-88  0.9\n\
-89  1.1\n\
-90  1.3\n\
-91  1.5\n\
-92  1.38\n\
-93  1.36\n\
-94  1.28\n\
-95  1.3\n\
-96  1.3\n\
-97  1.3\n\
-98  1.3\n\
-99  1.3\n\
-100 1.3\n\
-101 1.3\n\
-102 1.3\n\
-";
-
-const char *HbonddistanceDB =\
-"#atomic number bond distances for single, double and triple bond (-1 no bond)\n\
-1	0.74	-1	-1\n\
-2	0.77429209	-1	-1\n\
-5	1.23	1.19	1.18\n\
-6	1.09	1.076	1.06\n\
-7	1.04	1.02	1.01\n\
-8	0.96	0.957	-1\n\
-14	1.48	1.48	1.48\n\
-15	1.42	-1	-1\n\
-16	1.35	-1	-1\n\
-17	1.29	-1	-1\n\
-20	1.09	1.09	-1\n\
-34	1.47	-1	-1\n\
-35	1.44	-1	-1\n\
-";
-
-const char *HbondangleDB =\
-"# atomicnumber angles for single, double and triple bond (-1 no angle)\n\
-1	180	-1	-1\n\
-5	180	131.0	109.2\n\
-6	180	120	109.47\n\
-7	180	110	106.67\n\
-8	180	104.5	-1\n\
-14	180	120	109.47\n\
-15	180	-1	-1\n\
-16	180	-1	-1\n\
-17	180 -1 -1\n\
-20	180	120	109.47\n\
-34	180 -1 -1\n\
-35	180 -1 -1\n\
-";
-
-const char *orbitalsDB =\
-"# atomicnumber	numberoforbitals\n\
-1	1\n\
-2	0\n\
-3	1\n\
-4	2\n\
-5	3\n\
-6	4\n\
-7	3\n\
-8	2\n\
-9	1\n\
-10	0\n\
-11	1\n\
-12	2\n\
-13	3\n\
-14	4\n\
-15	3\n\
-16	2\n\
-17	1\n\
-18	0\n\
-19	1\n\
-20	4\n\
-21	3\n\
-22	4\n\
-23	5\n\
-24	6\n\
-25	4\n\
-26	3\n\
-27	3\n\
-28	2\n\
-29	2\n\
-30	2\n\
-31	3\n\
-32	4\n\
-33	3\n\
-34	2\n\
-35	1\n\
-36	0\n\
-37	1\n\
-38	2\n\
-39	3\n\
-40	4\n\
-41	5\n\
-42	6\n\
-43	6\n\
-44	8\n\
-45	4\n\
-46	4\n\
-47	1\n\
-48	2\n\
-49	3\n\
-50	4\n\
-51	3\n\
-52	2\n\
-53	1\n\
-54	0\n\
-55	1\n\
-56	2\n\
-57	3\n\
-58	4\n\
-59	3\n\
-60	4\n\
-61	3\n\
-62	3\n\
-63	3\n\
-64	3\n\
-65	4\n\
-66	3\n\
-67	3\n\
-68	3\n\
-69	3	\n\
-70	3\n\
-71	3\n\
-72	4\n\
-73	5\n\
-74	6\n\
-75	7\n\
-76	8\n\
-77	6\n\
-78	6\n\
-79	3\n\
-80	2\n\
-81	3\n\
-82	4\n\
-83	3\n\
-84	4\n\
-86	0\n\
-88	2\n\
-89	3\n\
-90	4\n\
-91	5\n\
-92	6\n\
-";
-
-const char *valenceDB =\
-"#atomicnumber numberofvalenceorbitals\n\
-1	0.10000000000000E+01\n\
-2	0.20000000000000E+01\n\
-3	0.10000000000000E+01\n\
-4	0.20000000000000E+01\n\
-5	0.30000000000000E+01\n\
-6	0.40000000000000E+01\n\
-7	0.50000000000000E+01\n\
-8	0.60000000000000E+01\n\
-9	0.70000000000000E+01\n\
-10	0.80000000000000E+01\n\
-11	0.10000000000000E+01\n\
-12	0.40000000000000E+01\n\
-13	.3000000000000000E+01\n\
-14	0.40000000000000E+01\n\
-15	0.50000000000000E+01\n\
-16	0.60000000000000E+01\n\
-17	0.70000000000000E+01\n\
-18	0.80000000000000E+01\n\
-19	0.30000000000000E+01\n\
-20	0.40000000000000E+01\n\
-21	0.30000000000000E+01\n\
-22	0.40000000000000E+01\n\
-23	0.50000000000000E+01\n\
-24	0.60000000000000E+01\n\
-25	0.70000000000000E+01\n\
-26	0.80000000000000E+01\n\
-27	0.90000000000000E+01\n\
-28	0.10000000000000E+02\n\
-29	0.11000000000000E+02\n\
-30	0.12000000000000E+02\n\
-31	3.00000000000000000\n\
-32	0.40000000000000E+01\n\
-33	5.00000000000000000\n\
-34	0.60000000000000E+01\n\
-35	0.70000000000000E+01\n\
-36	0.80000000000000E+01\n\
-37	0.10000000000000E+01\n\
-38	0.20000000000000E+01\n\
-39	0.30000000000000E+01\n\
-40	0.40000000000000E+01\n\
-41	0.50000000000000E+01\n\
-42	0.60000000000000E+01\n\
-43	0.70000000000000E+01\n\
-44	0.80000000000000E+01\n\
-45	0.90000000000000E+01\n\
-46	0.10000000000000E+02\n\
-47	0.11000000000000E+02\n\
-48	0.12000000000000E+02\n\
-49	0.30000000000000E+01\n\
-50	0.40000000000000E+01\n\
-51	0.50000000000000E+01\n\
-52	0.60000000000000E+01\n\
-53	0.70000000000000E+01\n\
-54	0.80000000000000E+01\n\
-55	0.10000000000000E+01\n\
-56	0.20000000000000E+01\n\
-72	0.40000000000000E+01\n\
-73	0.50000000000000E+01\n\
-74	0.60000000000000E+01\n\
-75	0.70000000000000E+01\n\
-76	0.80000000000000E+01\n\
-77	0.90000000000000E+01\n\
-78	0.10000000000000E+02\n\
-79	0.11000000000000E+02\n\
-80	0.12000000000000E+02\n\
-";
Index: c/elements_db.hpp
===================================================================
--- src/elements_db.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,24 +1,0 @@
-/*
- * elements_db.hpp
- *
- *  Created on: 17.05.2010
- *      Author: heber
- */
-
-#ifndef ELEMENTS_DB_HPP_
-#define ELEMENTS_DB_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-extern const char *elementsDB;
-extern const char *ElectronegativitiesDB;
-extern const char *HbonddistanceDB;
-extern const char *HbondangleDB;
-extern const char *orbitalsDB;
-extern const char *valenceDB;
-
-#endif /* ELEMENTS_DB_HPP_ */
Index: c/ellipsoid.cpp
===================================================================
--- src/ellipsoid.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,483 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * ellipsoid.cpp
- *
- *  Created on: Jan 20, 2009
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include <gsl/gsl_multimin.h>
-#include <gsl/gsl_vector.h>
-
-#include <iomanip>
-
-#include <set>
-
-#include "BoundaryPointSet.hpp"
-#include "boundary.hpp"
-#include "ellipsoid.hpp"
-#include "linkedcell.hpp"
-#include "CodePatterns/Log.hpp"
-#include "tesselation.hpp"
-#include "LinearAlgebra/Vector.hpp"
-#include "LinearAlgebra/RealSpaceMatrix.hpp"
-#include "CodePatterns/Verbose.hpp"
-
-#include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
-#include "RandomNumbers/RandomNumberGenerator.hpp"
-
-/** Determines squared distance for a given point \a x to surface of ellipsoid.
- * \param x given point
- * \param EllipsoidCenter center of ellipsoid
- * \param EllipsoidLength[3] three lengths of half axis of ellipsoid
- * \param EllipsoidAngle[3] three rotation angles of ellipsoid
- * \return squared distance from point to surface
- */
-double SquaredDistanceToEllipsoid(Vector &x, Vector &EllipsoidCenter, double *EllipsoidLength, double *EllipsoidAngle)
-{
-  Vector helper, RefPoint;
-  double distance = -1.;
-  RealSpaceMatrix Matrix;
-  double InverseLength[3];
-  double psi,theta,phi; // euler angles in ZX'Z'' convention
-
-  //Log() << Verbose(3) << "Begin of SquaredDistanceToEllipsoid" << endl;
-
-  for(int i=0;i<3;i++)
-    InverseLength[i] = 1./EllipsoidLength[i];
-
-  // 1. translate coordinate system so that ellipsoid center is in origin
-  RefPoint = helper = x - EllipsoidCenter;
-  //Log() << Verbose(4) << "Translated given point is at " << RefPoint << "." << endl;
-
-  // 2. transform coordinate system by inverse of rotation matrix and of diagonal matrix
-  psi = EllipsoidAngle[0];
-  theta = EllipsoidAngle[1];
-  phi = EllipsoidAngle[2];
-  Matrix.set(0,0, cos(psi)*cos(phi) - sin(psi)*cos(theta)*sin(phi));
-  Matrix.set(1,0, -cos(psi)*sin(phi) - sin(psi)*cos(theta)*cos(phi));
-  Matrix.set(2,0, sin(psi)*sin(theta));
-  Matrix.set(0,1, sin(psi)*cos(phi) + cos(psi)*cos(theta)*sin(phi));
-  Matrix.set(1,1, cos(psi)*cos(theta)*cos(phi) - sin(psi)*sin(phi));
-  Matrix.set(2,1, -cos(psi)*sin(theta));
-  Matrix.set(0,2, sin(theta)*sin(phi));
-  Matrix.set(1,2, sin(theta)*cos(phi));
-  Matrix.set(2,2, cos(theta));
-  helper *= Matrix;
-  helper.ScaleAll(InverseLength);
-  //Log() << Verbose(4) << "Transformed RefPoint is at " << helper << "." << endl;
-
-  // 3. construct intersection point with unit sphere and ray between origin and x
-  helper.Normalize(); // is simply normalizes vector in distance direction
-  //Log() << Verbose(4) << "Transformed intersection is at " << helper << "." << endl;
-
-  // 4. transform back the constructed intersection point
-  psi = -EllipsoidAngle[0];
-  theta = -EllipsoidAngle[1];
-  phi = -EllipsoidAngle[2];
-  helper.ScaleAll(EllipsoidLength);
-  Matrix.set(0,0, cos(psi)*cos(phi) - sin(psi)*cos(theta)*sin(phi));
-  Matrix.set(1,0, -cos(psi)*sin(phi) - sin(psi)*cos(theta)*cos(phi));
-  Matrix.set(2,0, sin(psi)*sin(theta));
-  Matrix.set(0,1, sin(psi)*cos(phi) + cos(psi)*cos(theta)*sin(phi));
-  Matrix.set(1,1, cos(psi)*cos(theta)*cos(phi) - sin(psi)*sin(phi));
-  Matrix.set(2,1, -cos(psi)*sin(theta));
-  Matrix.set(0,2, sin(theta)*sin(phi));
-  Matrix.set(1,2, sin(theta)*cos(phi));
-  Matrix.set(2,2, cos(theta));
-  helper *= Matrix;
-  //Log() << Verbose(4) << "Intersection is at " << helper << "." << endl;
-
-  // 5. determine distance between backtransformed point and x
-  distance = RefPoint.DistanceSquared(helper);
-  //Log() << Verbose(4) << "Squared distance between intersection and RefPoint is " << distance << "." << endl;
-
-  return distance;
-  //Log() << Verbose(3) << "End of SquaredDistanceToEllipsoid" << endl;
-};
-
-/** structure for ellipsoid minimisation containing points to fit to.
- */
-struct EllipsoidMinimisation {
-  int N;      //!< dimension of vector set
-  Vector *x;  //!< array of vectors
-};
-
-/** Sum of squared distance to ellipsoid to be minimised.
- * \param *x parameters for the ellipsoid
- * \param *params EllipsoidMinimisation with set of data points to minimise distance to and dimension
- * \return sum of squared distance, \sa SquaredDistanceToEllipsoid()
- */
-double SumSquaredDistance (const gsl_vector * x, void * params)
-{
-  Vector *set= ((struct EllipsoidMinimisation *)params)->x;
-  int N = ((struct EllipsoidMinimisation *)params)->N;
-  double SumDistance = 0.;
-  double distance;
-  Vector Center;
-  double EllipsoidLength[3], EllipsoidAngle[3];
-
-  // put parameters into suitable ellipsoid form
-  for (int i=0;i<3;i++) {
-    Center[i] = gsl_vector_get(x, i+0);
-    EllipsoidLength[i] = gsl_vector_get(x, i+3);
-    EllipsoidAngle[i] = gsl_vector_get(x, i+6);
-  }
-
-  // go through all points and sum distance
-  for (int i=0;i<N;i++) {
-    distance = SquaredDistanceToEllipsoid(set[i], Center, EllipsoidLength, EllipsoidAngle);
-    if (!isnan(distance)) {
-      SumDistance += distance;
-    } else {
-      SumDistance = GSL_NAN;
-      break;
-    }
-  }
-
-  //Log() << Verbose(0) << "Current summed distance is " << SumDistance << "." << endl;
-  return SumDistance;
-};
-
-/** Finds best fitting ellipsoid parameter set in Least square sense for a given point set.
- * \param *out output stream for debugging
- * \param *set given point set
- * \param N number of points in set
- * \param EllipsoidParamter[3] three parameters in ellipsoid equation
- * \return true - fit successful, false - fit impossible
- */
-bool FitPointSetToEllipsoid(Vector *set, int N, Vector *EllipsoidCenter, double *EllipsoidLength, double *EllipsoidAngle)
-{
-  int status = GSL_SUCCESS;
-  DoLog(2) && (Log() << Verbose(2) << "Begin of FitPointSetToEllipsoid " << endl);
-  if (N >= 3) { // check that enough points are given (9 d.o.f.)
-    struct EllipsoidMinimisation par;
-    const gsl_multimin_fminimizer_type *T = gsl_multimin_fminimizer_nmsimplex;
-    gsl_multimin_fminimizer *s = NULL;
-    gsl_vector *ss, *x;
-    gsl_multimin_function minex_func;
-
-    size_t iter = 0;
-    double size;
-
-    /* Starting point */
-    x = gsl_vector_alloc (9);
-    for (int i=0;i<3;i++) {
-      gsl_vector_set (x, i+0, EllipsoidCenter->at(i));
-      gsl_vector_set (x, i+3, EllipsoidLength[i]);
-      gsl_vector_set (x, i+6, EllipsoidAngle[i]);
-    }
-    par.x = set;
-    par.N = N;
-
-    /* Set initial step sizes */
-    ss = gsl_vector_alloc (9);
-    for (int i=0;i<3;i++) {
-      gsl_vector_set (ss, i+0, 0.1);
-      gsl_vector_set (ss, i+3, 1.0);
-      gsl_vector_set (ss, i+6, M_PI/20.);
-    }
-
-    /* Initialize method and iterate */
-    minex_func.n = 9;
-    minex_func.f = &SumSquaredDistance;
-    minex_func.params = (void *)&par;
-
-    s = gsl_multimin_fminimizer_alloc (T, 9);
-    gsl_multimin_fminimizer_set (s, &minex_func, x, ss);
-
-    do {
-      iter++;
-      status = gsl_multimin_fminimizer_iterate(s);
-
-      if (status)
-        break;
-
-      size = gsl_multimin_fminimizer_size (s);
-      status = gsl_multimin_test_size (size, 1e-2);
-
-      if (status == GSL_SUCCESS) {
-        for (int i=0;i<3;i++) {
-          EllipsoidCenter->at(i) = gsl_vector_get (s->x,i+0);
-          EllipsoidLength[i] = gsl_vector_get (s->x, i+3);
-          EllipsoidAngle[i] = gsl_vector_get (s->x, i+6);
-        }
-        DoLog(4) && (Log() << Verbose(4) << setprecision(3) << "Converged fit at: " << *EllipsoidCenter << ", lengths " << EllipsoidLength[0] << ", " << EllipsoidLength[1] << ", " << EllipsoidLength[2] << ", angles " << EllipsoidAngle[0] << ", " << EllipsoidAngle[1] << ", " << EllipsoidAngle[2] << " with summed distance " << s->fval << "." << endl);
-      }
-
-    } while (status == GSL_CONTINUE && iter < 1000);
-
-    gsl_vector_free(x);
-    gsl_vector_free(ss);
-    gsl_multimin_fminimizer_free (s);
-
-  } else {
-    DoLog(3) && (Log() << Verbose(3) << "Not enough points provided for fit to ellipsoid." << endl);
-    return false;
-  }
-  DoLog(2) && (Log() << Verbose(2) << "End of FitPointSetToEllipsoid" << endl);
-  if (status == GSL_SUCCESS)
-    return true;
-  else
-    return false;
-};
-
-/** Picks a number of random points from a LC neighbourhood as a fitting set.
- * \param *out output stream for debugging
- * \param *T Tesselation containing boundary points
- * \param *LC linked cell list of all atoms
- * \param *&x random point set on return (not allocated!)
- * \param PointsToPick number of points in set to pick
- */
-void PickRandomNeighbouredPointSet(class Tesselation *T, class LinkedCell *LC, Vector *&x, size_t PointsToPick)
-{
-  size_t PointsLeft = 0;
-  size_t PointsPicked = 0;
-  int Nlower[NDIM], Nupper[NDIM];
-  set<int> PickedAtomNrs;   // ordered list of picked atoms
-  set<int>::iterator current;
-  int index;
-  TesselPoint *Candidate = NULL;
-  DoLog(2) && (Log() << Verbose(2) << "Begin of PickRandomPointSet" << endl);
-
-  // allocate array
-  if (x == NULL) {
-    x = new Vector[PointsToPick];
-  } else {
-    DoeLog(2) && (eLog()<< Verbose(2) << "Given pointer to vector array seems already allocated." << endl);
-  }
-
-  RandomNumberGenerator &random = RandomNumberGeneratorFactory::getInstance().makeRandomNumberGenerator("mt19937", "uniform_int");
-  // check that random number generator's bounds are ok
-  ASSERT(random.min() == 0,
-      "PickRandomNeighbouredPointSet: Chosen RandomNumberGenerator's min "
-      +toString(random.min())+" is not 0!");
-  ASSERT(random.max() >= LC->N[0],
-      "PickRandomNeighbouredPointSet: Chosen RandomNumberGenerator's max "
-      +toString(random.max())+" is too small"+toString(LC->N[0])
-      +" for axis 0!");
-  ASSERT(random.max() >= LC->N[1],
-      "PickRandomNeighbouredPointSet: Chosen RandomNumberGenerator's max "
-      +toString(random.max())+" is too small"+toString(LC->N[1])
-      +" for axis 1!");
-  ASSERT(random.max() >= LC->N[2],
-      "PickRandomNeighbouredPointSet: Chosen RandomNumberGenerator's max "
-      +toString(random.max())+" is too small"+toString(LC->N[2])
-      +" for axis 2!");
-
-  do {
-    for(int i=0;i<NDIM;i++) // pick three random indices
-      LC->n[i] = ((int)random() % LC->N[i]);
-    DoLog(2) && (Log() << Verbose(2) << "INFO: Center cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " ... ");
-    // get random cell
-    const TesselPointSTLList *List = LC->GetCurrentCell();
-    if (List == NULL) {  // set index to it
-      continue;
-    }
-    DoLog(2) && (Log() << Verbose(2) << "with No. " << LC->index << "." << endl);
-
-    DoLog(2) && (Log() << Verbose(2) << "LC Intervals:");
-    for (int i=0;i<NDIM;i++) {
-      Nlower[i] = ((LC->n[i]-1) >= 0) ? LC->n[i]-1 : 0;
-      Nupper[i] = ((LC->n[i]+1) < LC->N[i]) ? LC->n[i]+1 : LC->N[i]-1;
-      DoLog(0) && (Log() << Verbose(0) << " [" << Nlower[i] << "," << Nupper[i] << "] ");
-    }
-    DoLog(0) && (Log() << Verbose(0) << endl);
-
-    // count whether there are sufficient atoms in this cell+neighbors
-    PointsLeft=0;
-    for (LC->n[0] = Nlower[0]; LC->n[0] <= Nupper[0]; LC->n[0]++)
-      for (LC->n[1] = Nlower[1]; LC->n[1] <= Nupper[1]; LC->n[1]++)
-        for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
-          const TesselPointSTLList *List = LC->GetCurrentCell();
-          PointsLeft += List->size();
-        }
-    DoLog(2) && (Log() << Verbose(2) << "There are " << PointsLeft << " atoms in this neighbourhood." << endl);
-    if (PointsLeft < PointsToPick) {  // ensure that we can pick enough points in its neighbourhood at all.
-      continue;
-    }
-
-    // pre-pick a fixed number of atoms
-    PickedAtomNrs.clear();
-    do {
-      index = (((int)random()) % PointsLeft);
-      current = PickedAtomNrs.find(index);  // not present?
-      if (current == PickedAtomNrs.end()) {
-        //Log() << Verbose(2) << "Picking atom Nr. " << index << "." << endl;
-        PickedAtomNrs.insert(index);
-      }
-    } while (PickedAtomNrs.size() < PointsToPick);
-
-    index = 0; // now go through all and pick those whose from PickedAtomsNr
-    PointsPicked=0;
-    current = PickedAtomNrs.begin();
-    for (LC->n[0] = Nlower[0]; LC->n[0] <= Nupper[0]; LC->n[0]++)
-      for (LC->n[1] = Nlower[1]; LC->n[1] <= Nupper[1]; LC->n[1]++)
-        for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
-          const TesselPointSTLList *List = LC->GetCurrentCell();
-//          Log() << Verbose(2) << "Current cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " with No. " << LC->index << " containing " << List->size() << " points." << endl;
-          if (List != NULL) {
-//            if (List->begin() != List->end())
-//              Log() << Verbose(2) << "Going through candidates ... " << endl;
-//            else
-//              Log() << Verbose(2) << "Cell is empty ... " << endl;
-            for (TesselPointSTLList::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
-              if ((current != PickedAtomNrs.end()) && (*current == index)) {
-                Candidate = (*Runner);
-                DoLog(2) && (Log() << Verbose(2) << "Current picked node is " << (*Runner)->getName() << " with index " << index << "." << endl);
-                x[PointsPicked++] = Candidate->getPosition();    // we have one more atom picked
-                current++;    // next pre-picked atom
-              }
-              index++;  // next atom Nr.
-            }
-//          } else {
-//            Log() << Verbose(2) << "List for this index not allocated!" << endl;
-          }
-        }
-    DoLog(2) && (Log() << Verbose(2) << "The following points were picked: " << endl);
-    for (size_t i=0;i<PointsPicked;i++)
-      DoLog(2) && (Log() << Verbose(2) << x[i] << endl);
-    if (PointsPicked == PointsToPick)  // break out of loop if we have all
-      break;
-  } while(1);
-
-  DoLog(2) && (Log() << Verbose(2) << "End of PickRandomPointSet" << endl);
-};
-
-/** Picks a number of random points from a set of boundary points as a fitting set.
- * \param *out output stream for debugging
- * \param *T Tesselation containing boundary points
- * \param *&x random point set on return (not allocated!)
- * \param PointsToPick number of points in set to pick
- */
-void PickRandomPointSet(class Tesselation *T, Vector *&x, size_t PointsToPick)
-{
-  size_t PointsLeft = (size_t) T->PointsOnBoundaryCount;
-  size_t PointsPicked = 0;
-  double value, threshold;
-  PointMap *List = &T->PointsOnBoundary;
-  DoLog(2) && (Log() << Verbose(2) << "Begin of PickRandomPointSet" << endl);
-
-  // allocate array
-  if (x == NULL) {
-    x = new Vector[PointsToPick];
-  } else {
-    DoeLog(2) && (eLog()<< Verbose(2) << "Given pointer to vector array seems already allocated." << endl);
-  }
-
-  RandomNumberGenerator &random = RandomNumberGeneratorFactory::getInstance().makeRandomNumberGenerator("mt19937", "uniform_int");
-  const double rng_min = random.min();
-  const double rng_max = random.max();
-  if (List != NULL)
-    for (PointMap::iterator Runner = List->begin(); Runner != List->end(); Runner++) {
-      threshold = 1. - (double)(PointsToPick - PointsPicked)/(double)PointsLeft;
-      value = (double)random()/(double)(rng_max-rng_min);
-      //Log() << Verbose(3) << "Current node is " << *Runner->second->node << " with " << value << " ... " << threshold << ": ";
-      if (value > threshold) {
-        x[PointsPicked] = (Runner->second->node->getPosition());
-        PointsPicked++;
-        //Log() << Verbose(0) << "IN." << endl;
-      } else {
-        //Log() << Verbose(0) << "OUT." << endl;
-      }
-      PointsLeft--;
-    }
-  DoLog(2) && (Log() << Verbose(2) << "The following points were picked: " << endl);
-  for (size_t i=0;i<PointsPicked;i++)
-    DoLog(3) && (Log() << Verbose(3) << x[i] << endl);
-
-  DoLog(2) && (Log() << Verbose(2) << "End of PickRandomPointSet" << endl);
-};
-
-/** Finds best fitting ellipsoid parameter set in least square sense for a given point set.
- * \param *out output stream for debugging
- * \param *T Tesselation containing boundary points
- * \param *LCList linked cell list of all atoms
- * \param N number of unique points in ellipsoid fit, must be greater equal 6
- * \param number of fits (i.e. parameter sets in output file)
- * \param *filename name for output file
- */
-void FindDistributionOfEllipsoids(class Tesselation *T, class LinkedCell *LCList, int N, int number, const char *filename)
-{
-  ofstream output;
-  Vector *x = NULL;
-  Vector Center;
-  Vector EllipsoidCenter;
-  double EllipsoidLength[3];
-  double EllipsoidAngle[3];
-  double distance, MaxDistance, MinDistance;
-  DoLog(0) && (Log() << Verbose(0) << "Begin of FindDistributionOfEllipsoids" << endl);
-
-  // construct center of gravity of boundary point set for initial ellipsoid center
-  Center.Zero();
-  for (PointMap::iterator Runner = T->PointsOnBoundary.begin(); Runner != T->PointsOnBoundary.end(); Runner++)
-    Center += (Runner->second->node->getPosition());
-  Center.Scale(1./T->PointsOnBoundaryCount);
-  DoLog(1) && (Log() << Verbose(1) << "Center is at " << Center << "." << endl);
-
-  // Output header
-  output.open(filename, ios::trunc);
-  output << "# Nr.\tCenterX\tCenterY\tCenterZ\ta\tb\tc\tpsi\ttheta\tphi" << endl;
-
-  // loop over desired number of parameter sets
-  for (;number >0;number--) {
-    DoLog(1) && (Log() << Verbose(1) << "Determining data set " << number << " ... " << endl);
-    // pick the point set
-    x = NULL;
-    //PickRandomPointSet(T, LCList, x, N);
-    PickRandomNeighbouredPointSet(T, LCList, x, N);
-
-    // calculate some sensible starting values for parameter fit
-    MaxDistance = 0.;
-    MinDistance = x[0].ScalarProduct(x[0]);
-    for (int i=0;i<N;i++) {
-      distance = x[i].ScalarProduct(x[i]);
-      if (distance > MaxDistance)
-        MaxDistance = distance;
-      if (distance < MinDistance)
-        MinDistance = distance;
-    }
-    //Log() << Verbose(2) << "MinDistance " << MinDistance << ", MaxDistance " << MaxDistance << "." << endl;
-    EllipsoidCenter = Center;  // use Center of Gravity as initial center of ellipsoid
-    for (int i=0;i<3;i++)
-      EllipsoidAngle[i] = 0.;
-    EllipsoidLength[0] = sqrt(MaxDistance);
-    EllipsoidLength[1] = sqrt((MaxDistance+MinDistance)/2.);
-    EllipsoidLength[2] = sqrt(MinDistance);
-
-    // fit the parameters
-    if (FitPointSetToEllipsoid(x, N, &EllipsoidCenter, &EllipsoidLength[0], &EllipsoidAngle[0])) {
-      DoLog(1) && (Log() << Verbose(1) << "Picking succeeded!" << endl);
-      // output obtained parameter set
-      output << number << "\t";
-      for (int i=0;i<3;i++)
-        output << setprecision(9) << EllipsoidCenter[i] << "\t";
-      for (int i=0;i<3;i++)
-        output << setprecision(9) << EllipsoidLength[i] << "\t";
-      for (int i=0;i<3;i++)
-        output << setprecision(9) << EllipsoidAngle[i] << "\t";
-      output << endl;
-    } else { // increase N to pick one more
-      DoLog(1) && (Log() << Verbose(1) << "Picking failed!" << endl);
-      number++;
-    }
-    delete[](x);  // free allocated memory for point set
-  }
-  // close output and finish
-  output.close();
-
-  DoLog(0) && (Log() << Verbose(0) << "End of FindDistributionOfEllipsoids" << endl);
-};
Index: c/ellipsoid.hpp
===================================================================
--- src/ellipsoid.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,36 +1,0 @@
-/*
- * ellipsoid.hpp
- *
- *  Created on: Jan 20, 2009
- *      Author: heber
- */
-
-#ifndef ELLIPSOID_HPP_
-#define ELLIPSOID_HPP_
-
-using namespace std;
-
-/*********************************************** includes ***********************************/
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <gsl/gsl_vector.h>
-
-/****************************************** forward declarations *****************************/
-
-class LinkedCell;
-class Vector;
-
-/********************************************** declarations *******************************/
-
-double SquaredDistanceToEllipsoid(Vector &x, Vector &EllipsoidCenter, double *EllipsoidLength, double *EllipsoidAngle);
-double SumSquaredDistance (const gsl_vector * x, void * params);
-bool FitPointSetToEllipsoid(Vector *set, int N, Vector *EllipsoidCenter, double *EllipsoidLength, double *EllipsoidAngle);
-void PickRandomPointSet(class Tesselation *T, Vector *&x, size_t PointsToPick);
-void PickRandomNeighbouredPointSet(class Tesselation *T, class LinkedCell *LC, Vector *&x, size_t PointsToPick);
-void FindDistributionOfEllipsoids(class Tesselation *T, class LinkedCell *LCList, int N, int number, const char *filename);
-
-#endif /* ELLIPSOID_HPP_ */
Index: c/joiner.cpp
===================================================================
--- src/joiner.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,269 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/** \file joiner.cpp
- *
- * Takes evaluated fragments (energy and forces) and by reading the factors files determines total energy
- * and each force for the whole molecule.
- *
- */
-
-//============================ INCLUDES ===========================
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include <cstring>
-#include <cmath>
-
-#include "datacreator.hpp"
-#include "parser.hpp"
-#include "periodentafel.hpp"
-#include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
-
-//============================== MAIN =============================
-
-int main(int argc, char **argv)
-{
-  periodentafel *periode = NULL; // and a period table of all elements
-  EnergyMatrix Energy;
-  EnergyMatrix EnergyFragments;
-  
-  EnergyMatrix Hcorrection;
-  EnergyMatrix HcorrectionFragments;
-  
-  ForceMatrix Force;
-  ForceMatrix ForceFragments;
-
-  HessianMatrix Hessian;
-  HessianMatrix HessianFragments;
-  
-  ForceMatrix Shielding;
-  ForceMatrix ShieldingPAS;
-  ForceMatrix ShieldingFragments;
-  ForceMatrix ShieldingPASFragments;
-  ForceMatrix Chi;
-  ForceMatrix ChiPAS;
-  ForceMatrix ChiFragments;
-  ForceMatrix ChiPASFragments;
-  KeySetsContainer KeySet;  
-  stringstream prefix;
-  char *dir = NULL;
-  bool NoHCorrection = false;
-  bool NoHessian = false;
-
-  DoLog(0) && (Log() << Verbose(0) << "Joiner" << endl);
-  DoLog(0) && (Log() << Verbose(0) << "======" << endl);
-
-  // Get the command line options
-  if (argc < 3) {
-    DoLog(0) && (Log() << Verbose(0) << "Usage: " << argv[0] << " <inputdir> <prefix> [elementsdb]" << endl);
-    DoLog(0) && (Log() << Verbose(0) << "<inputdir>\ttherein the output of a molecuilder fragmentation is expected, each fragment with a subdir containing an energy.all and a forces.all file." << endl);
-    DoLog(0) && (Log() << Verbose(0) << "<prefix>\tprefix of energy and forces file." << endl);
-    DoLog(0) && (Log() << Verbose(0) << "[elementsdb]\tpath to elements database, needed for shieldings." << endl);
-    return 1;
-  } else {
-    dir = new char[strlen(argv[2]) + 2];
-    strcpy(dir, "/");
-    strcat(dir, argv[2]);
-  }
-  if (argc > 3) {
-    periode = new periodentafel;
-    periode->LoadPeriodentafel(argv[3]);
-  }
-
-  // Test the given directory
-  if (!TestParams(argc, argv))
-    return 1;
-
-  // +++++++++++++++++ PARSING +++++++++++++++++++++++++++++++
-
-  // ------------- Parse through all Fragment subdirs --------
-  if (!Energy.ParseFragmentMatrix(argv[1], dir, EnergySuffix, 0,0)) return 1;
-  if (!Hcorrection.ParseFragmentMatrix(argv[1], "", HCORRECTIONSUFFIX, 0,0)) {
-    NoHCorrection = true;
-    DoLog(0) && (Log() << Verbose(0) << "No HCorrection matrices found, skipping these." << endl);
-  }
-  if (!Force.ParseFragmentMatrix(argv[1], dir, ForcesSuffix, 0,0)) return 1;
-  if (!Hessian.ParseFragmentMatrix(argv[1], dir, HessianSuffix, 0,0)) {
-    NoHessian = true;
-    DoLog(0) && (Log() << Verbose(0) << "No hessian matrices found, skipping these." << endl);
-  }
-  if (periode != NULL) { // also look for PAS values
-    if (!Shielding.ParseFragmentMatrix(argv[1], dir, ShieldingSuffix, 1, 0)) return 1;
-    if (!ShieldingPAS.ParseFragmentMatrix(argv[1], dir, ShieldingPASSuffix, 1, 0)) return 1;
-    if (!Chi.ParseFragmentMatrix(argv[1], dir, ChiSuffix, 1, 0)) return 1;
-    if (!ChiPAS.ParseFragmentMatrix(argv[1], dir, ChiPASSuffix, 1, 0)) return 1;
-  }
-
-  // ---------- Parse the TE Factors into an array -----------------
-  if (!Energy.InitialiseIndices()) return 1;
-  if (!NoHCorrection) 
-    Hcorrection.InitialiseIndices();
-  
-  // ---------- Parse the Force indices into an array ---------------
-  if (!Force.ParseIndices(argv[1])) return 1;
-
-  // ---------- Parse the Hessian (=force) indices into an array ---------------
-  if (!NoHessian)
-    if (!Hessian.InitialiseIndices((class MatrixContainer *)&Force)) return 1;
-
-  // ---------- Parse the shielding indices into an array ---------------
-  if (periode != NULL) { // also look for PAS values
-    if(!Shielding.ParseIndices(argv[1])) return 1;
-    if(!ShieldingPAS.ParseIndices(argv[1])) return 1;
-    if(!Chi.ParseIndices(argv[1])) return 1;
-    if(!ChiPAS.ParseIndices(argv[1])) return 1;
-  }
-
-  // ---------- Parse the KeySets into an array ---------------
-  if (!KeySet.ParseKeySets(argv[1], Force.RowCounter, Force.MatrixCounter)) return 1;
-
-  if (!KeySet.ParseManyBodyTerms()) return 1;
-
-  if (!EnergyFragments.AllocateMatrix(Energy.Header, Energy.MatrixCounter, Energy.RowCounter, Energy.ColumnCounter)) return 1;
-  if (!NoHCorrection)  
-    HcorrectionFragments.AllocateMatrix(Hcorrection.Header, Hcorrection.MatrixCounter, Hcorrection.RowCounter, Hcorrection.ColumnCounter);
-  if (!ForceFragments.AllocateMatrix(Force.Header, Force.MatrixCounter, Force.RowCounter, Force.ColumnCounter)) return 1;
-  if (!NoHessian)
-    if (!HessianFragments.AllocateMatrix(Hessian.Header, Hessian.MatrixCounter, Hessian.RowCounter, Hessian.ColumnCounter)) return 1;
-  if (periode != NULL) { // also look for PAS values
-    if (!ShieldingFragments.AllocateMatrix(Shielding.Header, Shielding.MatrixCounter, Shielding.RowCounter, Shielding.ColumnCounter)) return 1;
-    if (!ShieldingPASFragments.AllocateMatrix(ShieldingPAS.Header, ShieldingPAS.MatrixCounter, ShieldingPAS.RowCounter, ShieldingPAS.ColumnCounter)) return 1;
-    if (!ChiFragments.AllocateMatrix(Chi.Header, Chi.MatrixCounter, Chi.RowCounter, Chi.ColumnCounter)) return 1;
-    if (!ChiPASFragments.AllocateMatrix(ChiPAS.Header, ChiPAS.MatrixCounter, ChiPAS.RowCounter, ChiPAS.ColumnCounter)) return 1;
-  }
-
-  // ----------- Resetting last matrices (where full QM values are stored right now)
-  if(!Energy.SetLastMatrix(0., 0)) return 1;
-  if(!Force.SetLastMatrix(0., 2)) return 1;
-  if (!NoHessian)
-    if (!Hessian.SetLastMatrix(0., 0)) return 1;
-  if (periode != NULL) { // also look for PAS values
-    if(!Shielding.SetLastMatrix(0., 2)) return 1;
-    if(!ShieldingPAS.SetLastMatrix(0., 2)) return 1;
-    if(!Chi.SetLastMatrix(0., 2)) return 1;
-    if(!ChiPAS.SetLastMatrix(0., 2)) return 1;
-  }
-
-  // +++++++++++++++++ SUMMING +++++++++++++++++++++++++++++++
-
-  // --------- sum up and write for each order----------------
-  for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
-    // --------- sum up energy --------------------
-    DoLog(0) && (Log() << Verbose(0) << "Summing energy of order " << BondOrder+1 << " ..." << endl);
-    if (!EnergyFragments.SumSubManyBodyTerms(Energy, KeySet, BondOrder)) return 1;
-    if (!NoHCorrection) { 
-      HcorrectionFragments.SumSubManyBodyTerms(Hcorrection, KeySet, BondOrder);
-      if (!Energy.SumSubEnergy(EnergyFragments, &HcorrectionFragments, KeySet, BondOrder, 1.)) return 1;
-      Hcorrection.SumSubEnergy(HcorrectionFragments, NULL, KeySet, BondOrder, 1.);
-    } else 
-      if (!Energy.SumSubEnergy(EnergyFragments, NULL, KeySet, BondOrder, 1.)) return 1;
-    // --------- sum up Forces --------------------
-    DoLog(0) && (Log() << Verbose(0) << "Summing forces of order " << BondOrder+1 << " ..." << endl);
-    if (!ForceFragments.SumSubManyBodyTerms(Force, KeySet, BondOrder)) return 1;
-    if (!Force.SumSubForces(ForceFragments, KeySet, BondOrder, 1.)) return 1;
-    // --------- sum up Hessian --------------------
-    if (!NoHessian) {
-      DoLog(0) && (Log() << Verbose(0) << "Summing Hessian of order " << BondOrder+1 << " ..." << endl);
-      if (!HessianFragments.SumSubManyBodyTerms(Hessian, KeySet, BondOrder)) return 1;
-      if (!Hessian.SumSubHessians(HessianFragments, KeySet, BondOrder, 1.)) return 1;
-    }
-    if (periode != NULL) { // also look for PAS values
-      DoLog(0) && (Log() << Verbose(0) << "Summing shieldings and susceptibilities of order " << BondOrder+1 << " ..." << endl);
-      if (!ShieldingFragments.SumSubManyBodyTerms(Shielding, KeySet, BondOrder)) return 1;
-      if (!Shielding.SumSubForces(ShieldingFragments, KeySet, BondOrder, 1.)) return 1;
-      if (!ShieldingPASFragments.SumSubManyBodyTerms(ShieldingPAS, KeySet, BondOrder)) return 1;
-      if (!ShieldingPAS.SumSubForces(ShieldingPASFragments, KeySet, BondOrder, 1.)) return 1;
-      if (!ChiFragments.SumSubManyBodyTerms(Chi, KeySet, BondOrder)) return 1;
-      if (!Chi.SumSubForces(ChiFragments, KeySet, BondOrder, 1.)) return 1;
-      if (!ChiPASFragments.SumSubManyBodyTerms(ChiPAS, KeySet, BondOrder)) return 1;
-      if (!ChiPAS.SumSubForces(ChiPASFragments, KeySet, BondOrder, 1.)) return 1;
-    }
-
-    // --------- write the energy and forces file --------------------
-    prefix.str(" ");
-    prefix << dir << OrderSuffix << (BondOrder+1);
-    DoLog(0) && (Log() << Verbose(0) << "Writing files " << argv[1] << prefix.str() << ". ..." << endl);
-    // energy
-    if (!Energy.WriteLastMatrix(argv[1], (prefix.str()).c_str(), EnergySuffix)) return 1;
-    // forces
-    if (!Force.WriteLastMatrix(argv[1], (prefix.str()).c_str(), ForcesSuffix)) return 1;
-    // hessian
-    if (!NoHessian)
-      if (!Hessian.WriteLastMatrix(argv[1], (prefix.str()).c_str(), HessianSuffix)) return 1;
-    // shieldings
-    if (periode != NULL) { // also look for PAS values
-      if (!Shielding.WriteLastMatrix(argv[1], (prefix.str()).c_str(), ShieldingSuffix)) return 1;
-      if (!ShieldingPAS.WriteLastMatrix(argv[1], (prefix.str()).c_str(), ShieldingPASSuffix)) return 1;
-      if (!Chi.WriteLastMatrix(argv[1], (prefix.str()).c_str(), ChiSuffix)) return 1;
-      if (!ChiPAS.WriteLastMatrix(argv[1], (prefix.str()).c_str(), ChiPASSuffix)) return 1;
-    }
-  }
-  // fragments
-  prefix.str(" ");
-  prefix << dir << EnergyFragmentSuffix;
-  if (!EnergyFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
-  if (!NoHCorrection) {
-    prefix.str(" ");
-    prefix << dir << HcorrectionFragmentSuffix;
-    if (!HcorrectionFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
-  }
-  prefix.str(" ");
-  prefix << dir << ForceFragmentSuffix;
-  if (!ForceFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
-  {
-    std::string fileprefix(FRAGMENTPREFIX);
-    fileprefix += ENERGYPERFRAGMENT;
-    if (!CreateDataFragment(EnergyFragments, KeySet, argv[1], fileprefix.c_str(), "fragment energy versus the Fragment No", "today", CreateEnergy)) return 1;
-  }
-  if (!NoHessian) {
-    prefix.str(" ");
-    prefix << dir << HessianFragmentSuffix;
-    if (!HessianFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
-  }
-  if (periode != NULL) { // also look for PAS values
-    prefix.str(" ");
-    prefix << dir << ShieldingFragmentSuffix;
-    if (!ShieldingFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
-    prefix.str(" ");
-    prefix << dir << ShieldingPASFragmentSuffix;
-    if (!ShieldingPASFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
-    prefix.str(" ");
-    prefix << dir << ChiFragmentSuffix;
-    if (!ChiFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
-    prefix.str(" ");
-    prefix << dir << ChiPASFragmentSuffix;
-    if (!ChiPASFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
-  }
-
-  // write last matrices as fragments into central dir (not subdir as above), for analyzer to know index bounds
-  if (!Energy.WriteLastMatrix(argv[1], dir, EnergyFragmentSuffix)) return 1;
-  if (!NoHCorrection) Hcorrection.WriteLastMatrix(argv[1], dir, HcorrectionFragmentSuffix);
-  if (!Force.WriteLastMatrix(argv[1], dir, ForceFragmentSuffix)) return 1;
-  if (!NoHessian)
-    if (!Hessian.WriteLastMatrix(argv[1], dir, HessianFragmentSuffix)) return 1;
-  if (periode != NULL) { // also look for PAS values
-    if (!Shielding.WriteLastMatrix(argv[1], dir, ShieldingFragmentSuffix)) return 1;
-    if (!ShieldingPAS.WriteLastMatrix(argv[1], dir, ShieldingPASFragmentSuffix)) return 1;
-    if (!Chi.WriteLastMatrix(argv[1], dir, ChiFragmentSuffix)) return 1;
-    if (!ChiPAS.WriteLastMatrix(argv[1], dir, ChiPASFragmentSuffix)) return 1;
-  }
-
-  // exit
-  delete(periode);
-  delete[](dir);
-  DoLog(0) && (Log() << Verbose(0) << "done." << endl);
-  return 0;
-};
-
-//============================ END ===========================
Index: src/linkedcell.cpp
===================================================================
--- src/linkedcell.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/linkedcell.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,5 +26,5 @@
 #include "molecule.hpp"
 #include "IPointCloud.hpp"
-#include "tesselation.hpp"
+#include "Tesselation/tesselation.hpp"
 #include "LinearAlgebra/Vector.hpp"
 
Index: src/molecule.cpp
===================================================================
--- src/molecule.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/molecule.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -32,5 +32,5 @@
 #include "CodePatterns/Log.hpp"
 #include "config.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "graph.hpp"
 #include "Graph/BondGraph.hpp"
@@ -42,6 +42,6 @@
 #include "linkedcell.hpp"
 #include "molecule.hpp"
-#include "periodentafel.hpp"
-#include "tesselation.hpp"
+#include "Element/periodentafel.hpp"
+#include "Tesselation/tesselation.hpp"
 #include "World.hpp"
 #include "WorldTime.hpp"
@@ -690,5 +690,5 @@
   }
   // correct fathers
-  for_each(atoms.begin(),atoms.end(),mem_fun(&atom::CorrectFather));
+  //for_each(atoms.begin(),atoms.end(),mem_fun(&atom::CorrectFather));
 
   return copy;
@@ -772,10 +772,5 @@
 {
   //DoeLog(1) && (eLog()<< Verbose(1) << "molecule::RemoveBond: Function not implemented yet." << endl);
-  BondList::const_iterator ForeRunner;
-  BondList& ListOfBonds = BondPartner->getListOfBonds();
-  while (!ListOfBonds.empty()) {
-    ForeRunner = ListOfBonds.begin();
-    RemoveBond(*ForeRunner);
-  }
+  BondPartner->removeAllBonds();
   return false;
 };
Index: src/molecule_fragmentation.cpp
===================================================================
--- src/molecule_fragmentation.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/molecule_fragmentation.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -28,5 +28,5 @@
 #include "CodePatterns/Log.hpp"
 #include "config.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "Graph/BondGraph.hpp"
 #include "Graph/CheckAgainstAdjacencyFile.hpp"
@@ -36,5 +36,5 @@
 #include "LinearAlgebra/RealSpaceMatrix.hpp"
 #include "molecule.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 #include "World.hpp"
 
Index: src/molecule_geometry.cpp
===================================================================
--- src/molecule_geometry.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/molecule_geometry.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,5 +26,5 @@
 #include "CodePatterns/Verbose.hpp"
 #include "config.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "Graph/BondGraph.hpp"
 #include "LinearAlgebra/leastsquaremin.hpp"
Index: src/molecule_graph.cpp
===================================================================
--- src/molecule_graph.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/molecule_graph.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -31,5 +31,5 @@
 #include "config.hpp"
 #include "Graph/DepthFirstSearchAnalysis.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "Graph/BondGraph.hpp"
 #include "Helpers/defs.hpp"
@@ -104,4 +104,5 @@
 {
   for(molecule::const_iterator AtomRunner = begin(); AtomRunner != end(); ++AtomRunner) {
+    //LOG(0, "molecule::hasBondStructure() - checking bond list of atom " << (*AtomRunner)->getId() << ".");
     const BondList& ListOfBonds = (*AtomRunner)->getListOfBonds();
     if (!ListOfBonds.empty())
Index: src/moleculelist.cpp
===================================================================
--- src/moleculelist.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/moleculelist.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -26,5 +26,5 @@
 #include "atom.hpp"
 #include "Bond/bond.hpp"
-#include "boundary.hpp"
+#include "Tesselation/boundary.hpp"
 #include "Box.hpp"
 #include "CodePatterns/Assert.hpp"
@@ -32,5 +32,5 @@
 #include "CodePatterns/Verbose.hpp"
 #include "config.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "Graph/BondGraph.hpp"
 #include "Helpers/helpers.hpp"
@@ -38,6 +38,8 @@
 #include "linkedcell.hpp"
 #include "molecule.hpp"
-#include "periodentafel.hpp"
-#include "tesselation.hpp"
+#include "Parser/MpqcParser.hpp"
+#include "Parser/FormatParserStorage.hpp"
+#include "Element/periodentafel.hpp"
+#include "Tesselation/tesselation.hpp"
 #include "World.hpp"
 #include "WorldTime.hpp"
@@ -281,5 +283,5 @@
 bool MoleculeListClass::AddHydrogenCorrection(std::string &path)
 {
-  bond *Binder = NULL;
+  const bond *Binder = NULL;
   double ***FitConstant = NULL, **correction = NULL;
   int a, b;
@@ -341,5 +343,5 @@
     line += FITCONSTANTSUFFIX;
     input.open(line.c_str());
-    if (input == NULL) {
+    if (input.fail()) {
       DoeLog(0) && (eLog()<< Verbose(0) << endl << "Unable to open " << line << ", is the directory correct?" << endl);
       performCriticalExit();
@@ -393,5 +395,6 @@
           //Log() << Verbose(2) << "Runner: " << *(*runner) << " with first bond " << *((*iter)->getListOfBonds().begin()) << "." << endl;
           // 3. take every other hydrogen that is the not the first and not bound to same bonding partner
-          Binder = *((*runner)->getListOfBonds().begin());
+          const BondList &bondlist = (*runner)->getListOfBonds();
+          Binder = *(bondlist.begin());
           if (((*runner)->getType()->getAtomicNumber() == 1) && ((*runner)->getNr() > (*iter)->getNr()) && (Binder->GetOtherAtom((*runner)) != Binder->GetOtherAtom((*iter)))) { // (hydrogens have only one bonding partner!)
             // 4. evaluate the morse potential for each matrix component and add up
@@ -615,10 +618,17 @@
       // and save as mpqc input file
       stringstream output;
-      FragmentName = prefix + FragmentNumber + ".conf";
+      FragmentName = prefix + FragmentNumber + ".conf.in";
       output << "Saving bond fragment No. " << FragmentNumber << "/" << FragmentCounter - 1 << " as mpqc input ... ";
-      if ((intermediateResult = World::getInstance().getConfig()->SaveMPQC(FragmentName.c_str(), (*ListRunner))))
+      std::ofstream outfile(FragmentName.c_str());
+      std::vector<atom *> atoms;
+      for (molecule::const_iterator iter = (*ListRunner)->begin(); iter != (*ListRunner)->end(); ++iter)
+        atoms.push_back(*iter);
+//      atoms.resize((*ListRunner)->getAtomCount());
+//      std::copy((*ListRunner)->begin(), (*ListRunner)->end(), atoms.begin());
+      FormatParserStorage::getInstance().getMpqc().save(&outfile, atoms);
+//      if ((intermediateResult = World::getInstance().getConfig()->SaveMPQC(FragmentName.c_str(), (*ListRunner))))
         output << " done.";
-      else
-        output << " failed.";
+//      else
+//        output << " failed.";
       LOG(3, output.str());
     }
Index: c/orbitals.db
===================================================================
--- src/orbitals.db	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,91 +1,0 @@
-# atomicnumber numberoforbitals
-1	1
-2	0
-3	1
-4	2
-5	3
-6	4
-7	3
-8	2
-9	1
-10	0
-11	1
-12	2
-13	3
-14	4
-15	3
-16	2
-17	1
-18	0
-19	1
-20	4
-21	3
-22	4
-23	5
-24	6
-25	4
-26	3
-27	3
-28	2
-29	2
-30	2
-31	3
-32	4
-33	3
-34	2
-35	1
-36	0
-37	1
-38	2
-39	3
-40	4
-41	5
-42	6
-43	6
-44	8
-45	4
-46	4
-47	1
-48	2
-49	3
-50	4
-51	3
-52	2
-53	1
-54	0
-55	1
-56	2
-57	3
-58	4
-59	3
-60	4
-61	3
-62	3
-63	3
-64	3
-65	4
-66	3
-67	3
-68	3
-69	3	
-70	3
-71	3
-72	4
-73	5
-74	6
-75	7
-76	8
-77	6
-78	6
-79	3
-80	2
-81	3
-82	4
-83	3
-84	4
-86	0
-88	2
-89	3
-90	4
-91	5
-92	6
Index: c/parser.cpp
===================================================================
--- src/parser.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,1214 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/** \file parsing.cpp
- *
- * Declarations of various class functions for the parsing of value files.
- *
- */
-
-// ======================================= INCLUDES ==========================================
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include <cstring>
-#include <fstream>
-#include <iomanip>
-
-#include "parser.hpp"
-#include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
-#include "Helpers/defs.hpp"
-#include "Helpers/helpers.hpp"
-
-using namespace std;
-
-// ======================================= FUNCTIONS ==========================================
-
-/** Test if given filename can be opened.
- * \param filename name of file
- * \param test true - no error message, false - print error
- * \return given file exists
- */
-bool FilePresent(const char *filename, bool test)
-{
-  ifstream input;
-
-  input.open(filename, ios::in);
-  if (input == NULL) {
-    if (!test)
-      DoLog(0) && (Log() << Verbose(0) << endl << "FilePresent: Unable to open " << filename << ", is the directory correct?" << endl);
-    return false;
-  }
-  input.close();
-  return true;
-};
-
-/** Test the given parameters.
- * \param argc argument count
- * \param **argv arguments array
- * \return given inputdir is valid
- */
-bool TestParams(int argc, char **argv)
-{
-  ifstream input;
-  stringstream line;
-
-  line << argv[1] << FRAGMENTPREFIX << KEYSETFILE;
-  return FilePresent(line.str().c_str(), false);
-};
-
-/** Returns a string with \a i prefixed with 0s to match order of total number of molecules in digits.
- * \param FragmentNumber total number of fragments to determine necessary number of digits
- * \param digits number to create with 0 prefixed
- * \return allocated(!) char array with number in digits, ten base.
- */
-inline char *FixedDigitNumber(const int FragmentNumber, const int digits)
-{
-  char *returnstring;
-  int number = FragmentNumber;
-  int order = 0;
-  while (number != 0) { // determine number of digits needed
-    number = (int)floor(((double)number / 10.));
-    order++;
-    //Log() << Verbose(0) << "Number is " << number << ", order is " << order << "." << endl;
-  }
-  // allocate string
-  returnstring = new char[order + 2];
-  // terminate  and fill string array from end backward
-  returnstring[order] = '\0';
-  number = digits;
-  for (int i=order;i--;) {
-    returnstring[i] = '0' + (char)(number % 10);
-    number = (int)floor(((double)number / 10.));
-  }
-  //Log() << Verbose(0) << returnstring << endl;
-  return returnstring;
-};
-
-// ======================================= CLASS MatrixContainer =============================
-
-/** Constructor of MatrixContainer class.
- */
-MatrixContainer::MatrixContainer() :
-  Indices(NULL)
-{
-  Header = new char*[1];
-  Matrix = new double**[1]; // one more each for the total molecule
-  RowCounter = new int[1];
-  ColumnCounter = new int[1];
-  Header[0] = NULL;
-  Matrix[0] = NULL;
-  RowCounter[0] = -1;
-  MatrixCounter = 0;
-  ColumnCounter[0] = -1;
-};
-
-/** Destructor of MatrixContainer class.
- */
-MatrixContainer::~MatrixContainer() {
-  if (Matrix != NULL) {
-    // free Matrix[MatrixCounter]
-    if ((ColumnCounter != NULL) && (RowCounter != NULL) && (Matrix[MatrixCounter] != NULL))
-      for(int j=RowCounter[MatrixCounter]+1;j--;)
-        delete[](Matrix[MatrixCounter][j]);
-    //if (MatrixCounter != 0)
-    delete[](Matrix[MatrixCounter]);
-    // free all matrices but ultimate one
-    for(int i=MatrixCounter;i--;) {
-      if ((ColumnCounter != NULL) && (RowCounter != NULL)) {
-          for(int j=RowCounter[i]+1;j--;)
-            delete[](Matrix[i][j]);
-          delete[](Matrix[i]);
-      }
-    }
-    delete[](Matrix);
-  }
-  // free indices
-  if (Indices != NULL)
-    for(int i=MatrixCounter+1;i--;) {
-      delete[](Indices[i]);
-    }
-  delete[](Indices);
-  
-  // free header and counters
-  if (Header != NULL)
-    for(int i=MatrixCounter+1;i--;)
-      delete[](Header[i]);
-  delete[](Header);
-  delete[](RowCounter);
-  delete[](ColumnCounter);
-};
-
-/** Either copies index matrix from another MatrixContainer or initialises with trivial mapping if NULL.
- * This either copies the index matrix or just maps 1 to 1, 2 to 2 and so on for all fragments.
- * \param *Matrix pointer to other MatrixContainer
- * \return true - copy/initialisation sucessful, false - dimension false for copying
- */
-bool MatrixContainer::InitialiseIndices(class MatrixContainer *Matrix) 
-{
-  DoLog(0) && (Log() << Verbose(0) << "Initialising indices");
-  if (Matrix == NULL) {
-    DoLog(0) && (Log() << Verbose(0) << " with trivial mapping." << endl);
-    Indices = new int*[MatrixCounter + 1];
-    for(int i=MatrixCounter+1;i--;) {
-      Indices[i] = new int[RowCounter[i]];
-      for(int j=RowCounter[i];j--;)
-        Indices[i][j] = j;
-    }
-  } else {
-    DoLog(0) && (Log() << Verbose(0) << " from other MatrixContainer." << endl);
-    if (MatrixCounter != Matrix->MatrixCounter)
-      return false;
-    Indices = new int*[MatrixCounter + 1];
-    for(int i=MatrixCounter+1;i--;) {
-      if (RowCounter[i] != Matrix->RowCounter[i])
-        return false;
-      Indices[i] = new int[Matrix->RowCounter[i]];
-      for(int j=Matrix->RowCounter[i];j--;) {
-        Indices[i][j] = Matrix->Indices[i][j];
-        //Log() << Verbose(0) << Indices[i][j] << "\t";
-      }
-      //Log() << Verbose(0) << endl;
-    }
-  }
-  return true; 
-};
-
-/** Parsing a number of matrices.
- *    -# open the matrix file
- *    -# skip some lines (\a skiplines)
- *    -# scan header lines for number of columns
- *    -# scan lines for number of rows
- *    -# allocate matrix
- *    -# loop over found column and row counts and parse in each entry
- * \param &input input stream
- * \param skiplines number of inital lines to skip
- * \param skiplines number of inital columns to skip
- * \param MatrixNr index number in Matrix array to parse into
- * \return parsing successful
- */
-bool MatrixContainer::ParseMatrix(std::istream &input, int skiplines, int skipcolumns, int MatrixNr)
-{
-  stringstream line;
-  string token;
-  char filename[1023];
-
-  //Log() << Verbose(1) << "Opening " << name << " ... "  << input << endl;
-  if (input.bad()) {
-    DoeLog(1) && (eLog()<< Verbose(1) << endl << "MatrixContainer::ParseMatrix: Unable to parse istream." << endl);
-    //performCriticalExit();
-    return false;
-  }
-
-  // parse header
-  if (Header[MatrixNr] != NULL)
-    delete[] Header[MatrixNr];
-  Header[MatrixNr] = new char[1024];
-  for (int m=skiplines+1;m--;)
-    input.getline(Header[MatrixNr], 1023);
-  
-  // scan header for number of columns
-  line.str(Header[MatrixNr]);
-  for(int k=skipcolumns;k--;)
-    line >> Header[MatrixNr];
-  Log() << Verbose(0) << line.str() << endl;
-  ColumnCounter[MatrixNr]=0;
-  while ( getline(line,token, '\t') ) {
-    if (token.length() > 0)
-      ColumnCounter[MatrixNr]++;
-  }
-  Log() << Verbose(0) << line.str() << endl;
-  Log() << Verbose(1) << "ColumnCounter[" << MatrixNr << "]: " << ColumnCounter[MatrixNr] << "." << endl;
-  if (ColumnCounter[MatrixNr] == 0) {
-    DoeLog(0) && (eLog()<< Verbose(0) << "ColumnCounter[" << MatrixNr << "]: " << ColumnCounter[MatrixNr] << " from ostream." << endl);
-    performCriticalExit();
-  }
-  
-  // scan rest for number of rows/lines
-  RowCounter[MatrixNr]=-1;    // counts one line too much
-  while (!input.eof()) {
-    input.getline(filename, 1023);
-    Log() << Verbose(0) << "Comparing: " << strncmp(filename,"MeanForce",9) << endl;
-    RowCounter[MatrixNr]++; // then line was not last MeanForce
-    if (strncmp(filename,"MeanForce", 9) == 0) {
-      break;
-    }
-  }
-  Log() << Verbose(1) << "RowCounter[" << MatrixNr << "]: " << RowCounter[MatrixNr] << " from input stream." << endl;
-  if (RowCounter[MatrixNr] == 0) {
-    DoeLog(0) && (eLog()<< Verbose(0) << "RowCounter[" << MatrixNr << "]: " << RowCounter[MatrixNr] << " from input stream." << endl);
-    performCriticalExit();
-  }
-
-  // allocate matrix if it's not zero dimension in one direction
-  if ((ColumnCounter[MatrixNr] > 0) && (RowCounter[MatrixNr] > -1)) {
-    if (Matrix[MatrixNr] != NULL)
-      delete[] Matrix[MatrixNr];
-    Matrix[MatrixNr] = new double*[RowCounter[MatrixNr] + 1];
-    for(int j=0;j<RowCounter[MatrixNr]+1;j++)
-      Matrix[MatrixNr][j] = 0;
-
-    // parse in each entry for this matrix
-    input.clear();
-    input.seekg(ios::beg);
-    for (int m=skiplines+1;m--;)
-      input.getline(Header[MatrixNr], 1023);    // skip header
-    line.str(Header[MatrixNr]);
-    Log() << Verbose(0) << "Header: " << line.str() << endl;
-    for(int k=skipcolumns;k--;)  // skip columns in header too
-      line >> filename;
-    strncpy(Header[MatrixNr], line.str().c_str(), 1023);  
-    for(int j=0;j<RowCounter[MatrixNr];j++) {
-      if (Matrix[MatrixNr][j] != NULL)
-        delete[] Matrix[MatrixNr][j];
-      Matrix[MatrixNr][j] = new double[ColumnCounter[MatrixNr]];
-      for(int k=0;k<ColumnCounter[MatrixNr];k++)
-        Matrix[MatrixNr][j][k] = 0;
-
-      input.getline(filename, 1023);
-      stringstream lines(filename);
-      Log() << Verbose(2) << "Matrix at level " << j << ":";// << filename << endl;
-      for(int k=skipcolumns;k--;)
-        lines >> filename;
-      for(int k=0;(k<ColumnCounter[MatrixNr]) && (!lines.eof());k++) {
-        lines >> Matrix[MatrixNr][j][k];
-        Log() << Verbose(1) << " " << setprecision(2) << Matrix[MatrixNr][j][k] << endl;
-      }
-      if (Matrix[MatrixNr][ RowCounter[MatrixNr] ] != NULL)
-        delete[] Matrix[MatrixNr][ RowCounter[MatrixNr] ];
-      Matrix[MatrixNr][ RowCounter[MatrixNr] ] = new double[ColumnCounter[MatrixNr]];
-      for(int j=ColumnCounter[MatrixNr];j--;)
-        Matrix[MatrixNr][ RowCounter[MatrixNr] ][j] = 0.;
-    }
-  } else {
-    DoeLog(1) && (eLog()<< Verbose(1) << "Matrix nr. " << MatrixNr << " has column and row count of (" << ColumnCounter[MatrixNr] << "," << RowCounter[MatrixNr] << "), could not allocate nor parse!" << endl);
-  }
-  return true;
-};
-
-/** Parsing a number of matrices.
- * -# First, count the number of matrices by counting lines in KEYSETFILE
- * -# Then,
- *    -# construct the fragment number
- *    -# open the matrix file
- *    -# skip some lines (\a skiplines)
- *    -# scan header lines for number of columns
- *    -# scan lines for number of rows
- *    -# allocate matrix
- *    -# loop over found column and row counts and parse in each entry
- * -# Finally, allocate one additional matrix (\a MatrixCounter) containing combined or temporary values
- * \param *name directory with files
- * \param *prefix prefix of each matrix file
- * \param *suffix suffix of each matrix file
- * \param skiplines number of inital lines to skip
- * \param skiplines number of inital columns to skip
- * \return parsing successful
- */
-bool MatrixContainer::ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns)
-{
-  char filename[1023];
-  ifstream input;
-  char *FragmentNumber = NULL;
-  stringstream file;
-  string token;
-
-  // count the number of matrices
-  MatrixCounter = -1; // we count one too much
-  file << name << FRAGMENTPREFIX << KEYSETFILE;
-  input.open(file.str().c_str(), ios::in);
-  if (input == NULL) {
-    DoLog(0) && (Log() << Verbose(0) << endl << "MatrixContainer::ParseFragmentMatrix: Unable to open " << file.str() << ", is the directory correct?" << endl);
-    return false;
-  }
-  while (!input.eof()) {
-    input.getline(filename, 1023);
-    stringstream zeile(filename);
-    MatrixCounter++;
-  }
-  input.close();
-  DoLog(0) && (Log() << Verbose(0) << "Determined " << MatrixCounter << " fragments." << endl);
-
-  DoLog(0) && (Log() << Verbose(0) << "Parsing through each fragment and retrieving " << prefix << suffix << "." << endl);
-  delete[](Header);
-  delete[](Matrix);
-  delete[](RowCounter);
-  delete[](ColumnCounter);
-  Header = new char*[MatrixCounter + 1]; // one more each for the total molecule
-  Matrix = new double**[MatrixCounter + 1]; // one more each for the total molecule
-  RowCounter = new int[MatrixCounter + 1];
-  ColumnCounter = new int[MatrixCounter + 1];
-  for(int i=MatrixCounter+1;i--;) {
-    Matrix[i] = NULL;
-    Header[i] = NULL;
-    RowCounter[i] = -1;
-    ColumnCounter[i] = -1;
-  }
-  for(int i=0; i < MatrixCounter;i++) {
-    // open matrix file
-    FragmentNumber = FixedDigitNumber(MatrixCounter, i);
-    file.str(" ");
-    file << name << FRAGMENTPREFIX << FragmentNumber << prefix << suffix;
-    std::ifstream input(file.str().c_str());
-    if (!ParseMatrix(input, skiplines, skipcolumns, i)) {
-      input.close();
-      return false;
-    }
-    input.close();
-    delete[](FragmentNumber);
-  }
-  return true;
-};
-
-/** Allocates and resets the memory for a number \a MCounter of matrices.
- * \param **GivenHeader Header line for each matrix
- * \param MCounter number of matrices
- * \param *RCounter number of rows for each matrix
- * \param *CCounter number of columns for each matrix
- * \return Allocation successful 
- */
-bool MatrixContainer::AllocateMatrix(char **GivenHeader, int MCounter, int *RCounter, int *CCounter)
-{
-  MatrixCounter = MCounter;
-  Header = new char*[MatrixCounter + 1];
-  Matrix = new double**[MatrixCounter + 1]; // one more each for the total molecule
-  RowCounter = new int[MatrixCounter + 1];
-  ColumnCounter = new int[MatrixCounter + 1];
-  for(int i=MatrixCounter+1;i--;) {
-    Header[i] = new char[1024];
-    strncpy(Header[i], GivenHeader[i], 1023);
-    RowCounter[i] = RCounter[i];
-    ColumnCounter[i] = CCounter[i];
-    Matrix[i] = new double*[RowCounter[i] + 1];
-    for(int j=RowCounter[i]+1;j--;) {
-      Matrix[i][j] = new double[ColumnCounter[i]];
-      for(int k=ColumnCounter[i];k--;)
-        Matrix[i][j][k] = 0.;
-    }
-  }
-  return true;
-};
-
-/** Resets all values in MatrixContainer::Matrix.
- * \return true if successful
- */
-bool MatrixContainer::ResetMatrix()
-{
-  for(int i=MatrixCounter+1;i--;)
-    for(int j=RowCounter[i]+1;j--;)
-      for(int k=ColumnCounter[i];k--;)
-        Matrix[i][j][k] = 0.;
-   return true;
-};
-
-/** Scans all elements of MatrixContainer::Matrix for greatest absolute value.
- * \return greatest value of MatrixContainer::Matrix
- */
-double MatrixContainer::FindMaxValue()
-{
-  double max = Matrix[0][0][0];
-  for(int i=MatrixCounter+1;i--;)
-    for(int j=RowCounter[i]+1;j--;)
-      for(int k=ColumnCounter[i];k--;)
-        if (fabs(Matrix[i][j][k]) > max)
-          max = fabs(Matrix[i][j][k]);
-  if (fabs(max) < MYEPSILON)
-    max += MYEPSILON;
- return max;
-};
-
-/** Scans all elements of MatrixContainer::Matrix for smallest absolute value.
- * \return smallest value of MatrixContainer::Matrix
- */
-double MatrixContainer::FindMinValue()
-{
-  double min = Matrix[0][0][0];
-  for(int i=MatrixCounter+1;i--;)
-    for(int j=RowCounter[i]+1;j--;)
-      for(int k=ColumnCounter[i];k--;)
-        if (fabs(Matrix[i][j][k]) < min)
-          min = fabs(Matrix[i][j][k]);
-  if (fabs(min) < MYEPSILON)
-    min += MYEPSILON;
-  return min;
-};
-
-/** Sets all values in the last of MatrixContainer::Matrix to \a value.
- * \param value reset value
- * \param skipcolumns skip initial columns
- * \return true if successful
- */
-bool MatrixContainer::SetLastMatrix(double value, int skipcolumns)
-{
-  for(int j=RowCounter[MatrixCounter]+1;j--;)
-    for(int k=skipcolumns;k<ColumnCounter[MatrixCounter];k++)
-      Matrix[MatrixCounter][j][k] = value;
-   return true;
-};
-
-/** Sets all values in the last of MatrixContainer::Matrix to \a value.
- * \param **values matrix with each value (must have at least same dimensions!)
- * \param skipcolumns skip initial columns
- * \return true if successful
- */
-bool MatrixContainer::SetLastMatrix(double **values, int skipcolumns)
-{
-  for(int j=RowCounter[MatrixCounter]+1;j--;)
-    for(int k=skipcolumns;k<ColumnCounter[MatrixCounter];k++)
-      Matrix[MatrixCounter][j][k] = values[j][k];
-   return true;
-};
-
-/** Sums the entries with each factor and put into last element of \a ***Matrix.
- * Sums over "E"-terms to create the "F"-terms
- * \param Matrix MatrixContainer with matrices (LevelCounter by *ColumnCounter) with all the energies.
- * \param KeySets KeySetContainer with bond Order and association mapping of each fragment to an order
- * \param Order bond order
- * \return true if summing was successful
- */
-bool MatrixContainer::SumSubManyBodyTerms(class MatrixContainer &MatrixValues, class KeySetsContainer &KeySets, int Order)
-{
-  // go through each order
-  for (int CurrentFragment=0;CurrentFragment<KeySets.FragmentsPerOrder[Order];CurrentFragment++) {
-    //Log() << Verbose(0) << "Current Fragment is " << CurrentFragment << "/" << KeySets.OrderSet[Order][CurrentFragment] << "." << endl;
-    // then go per order through each suborder and pick together all the terms that contain this fragment
-    for(int SubOrder=0;SubOrder<=Order;SubOrder++) { // go through all suborders up to the desired order
-      for (int j=0;j<KeySets.FragmentsPerOrder[SubOrder];j++) { // go through all possible fragments of size suborder
-        if (KeySets.Contains(KeySets.OrderSet[Order][CurrentFragment], KeySets.OrderSet[SubOrder][j])) {
-          //Log() << Verbose(0) << "Current other fragment is " << j << "/" << KeySets.OrderSet[SubOrder][j] << "." << endl;
-          // if the fragment's indices are all in the current fragment
-          for(int k=0;k<RowCounter[ KeySets.OrderSet[SubOrder][j] ];k++) { // go through all atoms in this fragment
-            int m = MatrixValues.Indices[ KeySets.OrderSet[SubOrder][j] ][k];
-            //Log() << Verbose(0) << "Current index is " << k << "/" << m << "." << endl;
-            if (m != -1) { // if it's not an added hydrogen
-              for (int l=0;l<RowCounter[ KeySets.OrderSet[Order][CurrentFragment] ];l++) { // look for the corresponding index in the current fragment
-                //Log() << Verbose(0) << "Comparing " << m << " with " << MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][l] << "." << endl;
-                if (m == MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][l]) {
-                  m = l;
-                  break;
-                }
-              }
-              //Log() << Verbose(0) << "Corresponding index in CurrentFragment is " << m << "." << endl;
-              if (m > RowCounter[ KeySets.OrderSet[Order][CurrentFragment] ]) {
-                DoeLog(0) && (eLog()<< Verbose(0) << "In fragment No. " << KeySets.OrderSet[Order][CurrentFragment]   << " current force index " << m << " is greater than " << RowCounter[ KeySets.OrderSet[Order][CurrentFragment] ] << "!" << endl);
-                performCriticalExit();
-                return false;
-              }
-              if (Order == SubOrder) { // equal order is always copy from Energies
-                for(int l=ColumnCounter[ KeySets.OrderSet[SubOrder][j] ];l--;) // then adds/subtract each column
-                  Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][m][l] += MatrixValues.Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l];
-              } else {
-                for(int l=ColumnCounter[ KeySets.OrderSet[SubOrder][j] ];l--;)
-                  Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][m][l] -= Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l];
-              }
-            }
-            //if ((ColumnCounter[ KeySets.OrderSet[SubOrder][j] ]>1) && (RowCounter[0]-1 >= 1))
-             //Log() << Verbose(0) << "Fragments[ KeySets.OrderSet[" << Order << "][" << CurrentFragment << "]=" << KeySets.OrderSet[Order][CurrentFragment] << " ][" << RowCounter[0]-1 << "][" << 1 << "] = " <<  Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][RowCounter[0]-1][1] << endl;
-          }
-        } else {
-          //Log() << Verbose(0) << "Fragment " << KeySets.OrderSet[SubOrder][j] << " is not contained in fragment " << KeySets.OrderSet[Order][CurrentFragment] << "." << endl;
-        }
-      }
-    }
-   //Log() << Verbose(0) << "Final Fragments[ KeySets.OrderSet[" << Order << "][" << CurrentFragment << "]=" << KeySets.OrderSet[Order][CurrentFragment] << " ][" << KeySets.AtomCounter[0]-1 << "][" << 1 << "] = " <<  Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][KeySets.AtomCounter[0]-1][1] << endl;
-  }
-
-  return true;
-};
-
-/** Writes the summed total fragment terms \f$F_{ij}\f$ to file.
- * \param *name inputdir
- * \param *prefix prefix before \a EnergySuffix
- * \return file was written
- */
-bool MatrixContainer::WriteTotalFragments(const char *name, const char *prefix)
-{
-  ofstream output;
-  char *FragmentNumber = NULL;
-
-  DoLog(0) && (Log() << Verbose(0) << "Writing fragment files." << endl);
-  for(int i=0;i<MatrixCounter;i++) {
-    stringstream line;
-    FragmentNumber = FixedDigitNumber(MatrixCounter, i);
-    line << name << FRAGMENTPREFIX << FragmentNumber << "/" << prefix;
-    delete[](FragmentNumber);
-    output.open(line.str().c_str(), ios::out);
-    if (output == NULL) {
-      DoeLog(0) && (eLog()<< Verbose(0) << "MatrixContainer::WriteTotalFragments: Unable to open output energy file " << line.str() << "!" << endl);
-      performCriticalExit();
-      return false;
-    }
-    output << Header[i] << endl;
-    for(int j=0;j<RowCounter[i];j++) {
-      for(int k=0;k<ColumnCounter[i];k++)
-        output << scientific << Matrix[i][j][k] << "\t";
-      output << endl;
-    }
-    output.close();
-  }
-  return true;
-};
-
-/** Writes the summed total values in the last matrix to file.
- * \param *name inputdir
- * \param *prefix prefix
- * \param *suffix suffix
- * \return file was written
- */
-bool MatrixContainer::WriteLastMatrix(const char *name, const char *prefix, const char *suffix)
-{
-  ofstream output;
-  stringstream line;
-
-  DoLog(0) && (Log() << Verbose(0) << "Writing matrix values of " << suffix << "." << endl);
-  line << name << prefix << suffix;
-  output.open(line.str().c_str(), ios::out);
-  if (output == NULL) {
-    DoeLog(0) && (eLog()<< Verbose(0) << "MatrixContainer::WriteLastMatrix: Unable to open output matrix file " << line.str() << "!" << endl);
-    performCriticalExit();
-    return false;
-  }
-  output << Header[MatrixCounter] << endl;
-  for(int j=0;j<RowCounter[MatrixCounter];j++) {
-    for(int k=0;k<ColumnCounter[MatrixCounter];k++)
-      output << scientific << Matrix[MatrixCounter][j][k] << "\t";
-    output << endl;
-  }
-  output.close();
-  return true;
-};
-
-std::ostream & operator << (std::ostream &ost, const MatrixContainer &m)
-{
-  for (int i=0;i<=m.MatrixCounter;++i) {
-    ost << "Printing matrix " << i << ":" << std::endl;
-    for (int j=0;j<=m.RowCounter[i];++j) {
-      for (int k=0;k<m.ColumnCounter[i];++k) {
-        ost << m.Matrix[i][j][k] << " ";
-      }
-      ost << std::endl;
-    }
-  }
-  ost << std::endl;
-  return ost;
-}
-
-// ======================================= CLASS EnergyMatrix =============================
-
-/** Create a trivial energy index mapping.
- * This just maps 1 to 1, 2 to 2 and so on for all fragments.
- * \return creation sucessful
- */
-bool EnergyMatrix::ParseIndices()
-{
-  DoLog(0) && (Log() << Verbose(0) << "Parsing energy indices." << endl);
-  Indices = new int*[MatrixCounter + 1];
-  for(int i=MatrixCounter+1;i--;) {
-    Indices[i] = new int[RowCounter[i]];
-    for(int j=RowCounter[i];j--;)
-      Indices[i][j] = j;
-  }
-  return true;
-};
-
-/** Sums the energy with each factor and put into last element of \a EnergyMatrix::Matrix.
- * Sums over the "F"-terms in ANOVA decomposition.
- * \param Matrix MatrixContainer with matrices (LevelCounter by *ColumnCounter) with all the energies.
- * \param CorrectionFragments MatrixContainer with hydrogen saturation correction per fragments
- * \param KeySets KeySetContainer with bond Order and association mapping of each fragment to an order
- * \param Order bond order
- * \parsm sign +1 or -1
- * \return true if summing was successful
- */
-bool EnergyMatrix::SumSubEnergy(class EnergyMatrix &Fragments, class EnergyMatrix *CorrectionFragments, class KeySetsContainer &KeySets, int Order, double sign)
-{
-  // sum energy
-  if (CorrectionFragments == NULL)
-    for(int i=KeySets.FragmentsPerOrder[Order];i--;)
-      for(int j=RowCounter[ KeySets.OrderSet[Order][i] ];j--;)
-        for(int k=ColumnCounter[ KeySets.OrderSet[Order][i] ];k--;)
-          Matrix[MatrixCounter][j][k] += sign*Fragments.Matrix[ KeySets.OrderSet[Order][i] ][j][k];
-  else
-    for(int i=KeySets.FragmentsPerOrder[Order];i--;)
-      for(int j=RowCounter[ KeySets.OrderSet[Order][i] ];j--;)
-        for(int k=ColumnCounter[ KeySets.OrderSet[Order][i] ];k--;)
-          Matrix[MatrixCounter][j][k] += sign*(Fragments.Matrix[ KeySets.OrderSet[Order][i] ][j][k] + CorrectionFragments->Matrix[ KeySets.OrderSet[Order][i] ][j][k]);
-  return true;
-};
-
-/** Calls MatrixContainer::ParseFragmentMatrix() and additionally allocates last plus one matrix.
- * \param *name directory with files
- * \param *prefix prefix of each matrix file
- * \param *suffix suffix of each matrix file
- * \param skiplines number of inital lines to skip
- * \param skiplines number of inital columns to skip
- * \return parsing successful
- */
-bool EnergyMatrix::ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns)
-{
-  char filename[1024];
-  bool status = MatrixContainer::ParseFragmentMatrix(name, prefix, suffix, skiplines, skipcolumns);
-
-  if (status) {
-    // count maximum of columns
-    RowCounter[MatrixCounter] = 0;
-    ColumnCounter[MatrixCounter] = 0;
-    for(int j=0; j < MatrixCounter;j++) { // (energy matrix might be bigger than number of atoms in terms of rows)
-      if (RowCounter[j] > RowCounter[MatrixCounter])
-        RowCounter[MatrixCounter] = RowCounter[j];
-      if (ColumnCounter[j] > ColumnCounter[MatrixCounter])  // take maximum of all for last matrix
-        ColumnCounter[MatrixCounter] = ColumnCounter[j];
-    }
-    // allocate last plus one matrix
-    DoLog(0) && (Log() << Verbose(0) << "Allocating last plus one matrix with " << (RowCounter[MatrixCounter]+1) << " rows and " << ColumnCounter[MatrixCounter] << " columns." << endl);
-    Matrix[MatrixCounter] = new double*[RowCounter[MatrixCounter] + 1];
-    for(int j=0;j<=RowCounter[MatrixCounter];j++)
-      Matrix[MatrixCounter][j] = new double[ColumnCounter[MatrixCounter]];
-    
-    // try independently to parse global energysuffix file if present
-    strncpy(filename, name, 1023);
-    strncat(filename, prefix, 1023-strlen(filename));
-    strncat(filename, suffix.c_str(), 1023-strlen(filename));
-    std::ifstream input(filename);
-    ParseMatrix(input, skiplines, skipcolumns, MatrixCounter);
-    input.close();
-  }
-  return status;
-};
-
-// ======================================= CLASS ForceMatrix =============================
-
-/** Parsing force Indices of each fragment
- * \param *name directory with \a ForcesFile
- * \return parsing successful
- */
-bool ForceMatrix::ParseIndices(const char *name)
-{
-  ifstream input;
-  char *FragmentNumber = NULL;
-  char filename[1023];
-  stringstream line;
-
-  DoLog(0) && (Log() << Verbose(0) << "Parsing force indices for " << MatrixCounter << " matrices." << endl);
-  Indices = new int*[MatrixCounter + 1];
-  line << name << FRAGMENTPREFIX << FORCESFILE;
-  input.open(line.str().c_str(), ios::in);
-  //Log() << Verbose(0) << "Opening " << line.str() << " ... "  << input << endl;
-  if (input == NULL) {
-    DoLog(0) && (Log() << Verbose(0) << endl << "ForceMatrix::ParseIndices: Unable to open " << line.str() << ", is the directory correct?" << endl);
-    return false;
-  }
-  for (int i=0;(i<MatrixCounter) && (!input.eof());i++) {
-    // get the number of atoms for this fragment
-    input.getline(filename, 1023);
-    line.str(filename);
-    // parse the values
-    Indices[i] = new int[RowCounter[i]];
-    FragmentNumber = FixedDigitNumber(MatrixCounter, i);
-    //Log() << Verbose(0) << FRAGMENTPREFIX << FragmentNumber << "[" << RowCounter[i] << "]:";
-    delete[](FragmentNumber);
-    for(int j=0;(j<RowCounter[i]) && (!line.eof());j++) {
-      line >> Indices[i][j];
-      //Log() << Verbose(0) << " " << Indices[i][j];
-    }
-    //Log() << Verbose(0) << endl;
-  }
-  Indices[MatrixCounter] = new int[RowCounter[MatrixCounter]];
-  for(int j=RowCounter[MatrixCounter];j--;) {
-    Indices[MatrixCounter][j] = j;
-  }
-  input.close();
-  return true;
-};
-
-
-/** Sums the forces and puts into last element of \a ForceMatrix::Matrix.
- * \param Matrix MatrixContainer with matrices (LevelCounter by *ColumnCounter) with all the energies.
- * \param KeySets KeySetContainer with bond Order and association mapping of each fragment to an order
- * \param Order bond order
- *  \param sign +1 or -1
- * \return true if summing was successful
- */
-bool ForceMatrix::SumSubForces(class ForceMatrix &Fragments, class KeySetsContainer &KeySets, int Order, double sign)
-{
-  int FragmentNr;
-  // sum forces
-  for(int i=0;i<KeySets.FragmentsPerOrder[Order];i++) {
-    FragmentNr = KeySets.OrderSet[Order][i];
-    for(int l=0;l<RowCounter[ FragmentNr ];l++) {
-      int j = Indices[ FragmentNr ][l];
-      if (j > RowCounter[MatrixCounter]) {
-        DoeLog(0) && (eLog()<< Verbose(0) << "Current force index " << j << " is greater than " << RowCounter[MatrixCounter] << "!" << endl);
-        performCriticalExit();
-        return false;
-      }
-      if (j != -1) {
-        //if (j == 0) Log() << Verbose(0) << "Summing onto ion 0, type 0 from fragment " << FragmentNr << ", ion " << l << "." << endl;
-        for(int k=2;k<ColumnCounter[MatrixCounter];k++)
-          Matrix[MatrixCounter][j][k] += sign*Fragments.Matrix[ FragmentNr ][l][k];
-      }
-    }
-  }
-  return true;
-};
-
-
-/** Calls MatrixContainer::ParseFragmentMatrix() and additionally allocates last plus one matrix.
- * \param *name directory with files
- * \param *prefix prefix of each matrix file
- * \param *suffix suffix of each matrix file
- * \param skiplines number of inital lines to skip
- * \param skiplines number of inital columns to skip
- * \return parsing successful
- */
-bool ForceMatrix::ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns)
-{
-  char filename[1023];
-  ifstream input;
-  stringstream file;
-  int nr;
-  bool status = MatrixContainer::ParseFragmentMatrix(name, prefix, suffix, skiplines, skipcolumns);
-
-  if (status) {
-    // count number of atoms for last plus one matrix
-    file << name << FRAGMENTPREFIX << KEYSETFILE;
-    input.open(file.str().c_str(), ios::in);
-    if (input == NULL) {
-      DoLog(0) && (Log() << Verbose(0) << endl << "ForceMatrix::ParseFragmentMatrix: Unable to open " << file.str() << ", is the directory correct?" << endl);
-      return false;
-    }
-    RowCounter[MatrixCounter] = 0;
-    while (!input.eof()) {
-      input.getline(filename, 1023);
-      stringstream zeile(filename);
-      while (!zeile.eof()) {
-        zeile >> nr;
-        //Log() << Verbose(0) << "Current index: " << getNr() << "." << endl;
-        if (nr > RowCounter[MatrixCounter])
-          RowCounter[MatrixCounter] = nr;
-      }
-    }
-    RowCounter[MatrixCounter]++;    // Nr start at 0, count starts at 1
-    input.close();
-
-    ColumnCounter[MatrixCounter] = 0;
-    for(int j=0; j < MatrixCounter;j++) { // (energy matrix might be bigger than number of atoms in terms of rows)
-      if (ColumnCounter[j] > ColumnCounter[MatrixCounter])  // take maximum of all for last matrix
-        ColumnCounter[MatrixCounter] = ColumnCounter[j];
-    }
-  
-    // allocate last plus one matrix
-    DoLog(0) && (Log() << Verbose(0) << "Allocating last plus one matrix with " << (RowCounter[MatrixCounter]+1) << " rows and " << ColumnCounter[MatrixCounter] << " columns." << endl);
-    Matrix[MatrixCounter] = new double*[RowCounter[MatrixCounter] + 1];
-    for(int j=0;j<=RowCounter[MatrixCounter];j++)
-      Matrix[MatrixCounter][j] = new double[ColumnCounter[MatrixCounter]];
-
-    // try independently to parse global forcesuffix file if present
-    strncpy(filename, name, 1023);
-    strncat(filename, prefix, 1023-strlen(filename));
-    strncat(filename, suffix.c_str(), 1023-strlen(filename));
-    std::ifstream input(filename);
-    ParseMatrix(input, skiplines, skipcolumns, MatrixCounter);
-    input.close();
-  }
- 
-
-  return status;
-};
-
-// ======================================= CLASS HessianMatrix =============================
-
-/** Parsing force Indices of each fragment
- * \param *name directory with \a ForcesFile
- * \return parsing successful 
- */
-bool HessianMatrix::ParseIndices(char *name) 
-{
-  ifstream input;
-  char *FragmentNumber = NULL;
-  char filename[1023];
-  stringstream line;
-  
-  DoLog(0) && (Log() << Verbose(0) << "Parsing hessian indices for " << MatrixCounter << " matrices." << endl);
-  Indices = new int*[MatrixCounter + 1];
-  line << name << FRAGMENTPREFIX << FORCESFILE;
-  input.open(line.str().c_str(), ios::in);
-  //Log() << Verbose(0) << "Opening " << line.str() << " ... "  << input << endl;
-  if (input == NULL) {
-    DoLog(0) && (Log() << Verbose(0) << endl << "HessianMatrix::ParseIndices: Unable to open " << line.str() << ", is the directory correct?" << endl);
-    return false;
-  }
-  for (int i=0;(i<MatrixCounter) && (!input.eof());i++) {
-    // get the number of atoms for this fragment
-    input.getline(filename, 1023);
-    line.str(filename);
-    // parse the values
-    Indices[i] = new int[RowCounter[i]];
-    FragmentNumber = FixedDigitNumber(MatrixCounter, i);
-    //Log() << Verbose(0) << FRAGMENTPREFIX << FragmentNumber << "[" << RowCounter[i] << "]:";
-    delete[](FragmentNumber);
-    for(int j=0;(j<RowCounter[i]) && (!line.eof());j++) {
-      line >> Indices[i][j];
-      //Log() << Verbose(0) << " " << Indices[i][j];
-    }
-    //Log() << Verbose(0) << endl;
-  }
-  Indices[MatrixCounter] = new int[RowCounter[MatrixCounter]];
-  for(int j=RowCounter[MatrixCounter];j--;) {
-    Indices[MatrixCounter][j] = j;
-  }
-  input.close();
-  return true;
-};
-
-
-/** Sums the hessian entries and puts into last element of \a HessianMatrix::Matrix.
- * \param Matrix MatrixContainer with matrices (LevelCounter by *ColumnCounter) with all the energies.
- * \param KeySets KeySetContainer with bond Order and association mapping of each fragment to an order
- * \param Order bond order
- *  \param sign +1 or -1
- * \return true if summing was successful
- */
-bool HessianMatrix::SumSubHessians(class HessianMatrix &Fragments, class KeySetsContainer &KeySets, int Order, double sign)
-{
-  int FragmentNr;
-  // sum forces
-  for(int i=0;i<KeySets.FragmentsPerOrder[Order];i++) {
-    FragmentNr = KeySets.OrderSet[Order][i];
-    for(int l=0;l<RowCounter[ FragmentNr ];l++) {
-      int j = Indices[ FragmentNr ][l];
-      if (j > RowCounter[MatrixCounter]) {
-        DoeLog(0) && (eLog()<< Verbose(0) << "Current hessian index " << j << " is greater than " << RowCounter[MatrixCounter] << ", where i=" << i << ", Order=" << Order << ", l=" << l << " and FragmentNr=" << FragmentNr << "!" << endl);
-        performCriticalExit();
-        return false;
-      }
-      if (j != -1) {
-        for(int m=0;m<ColumnCounter[ FragmentNr ];m++) {
-          int k = Indices[ FragmentNr ][m];
-          if (k > ColumnCounter[MatrixCounter]) {
-            DoeLog(0) && (eLog()<< Verbose(0) << "Current hessian index " << k << " is greater than " << ColumnCounter[MatrixCounter] << ", where m=" << m << ", j=" << j << ", i=" << i << ", Order=" << Order << ", l=" << l << " and FragmentNr=" << FragmentNr << "!" << endl);
-            performCriticalExit();
-            return false;
-          }
-          if (k != -1) {
-            //Log() << Verbose(0) << "Adding " << sign*Fragments.Matrix[ FragmentNr ][l][m] << " from [" << l << "][" << m << "] onto [" << j << "][" << k << "]." << endl;
-            Matrix[MatrixCounter][j][k] += sign*Fragments.Matrix[ FragmentNr ][l][m];
-          }
-        }
-      }
-    }
-  }
-  return true;
-};
-
-/** Constructor for class HessianMatrix.
- */
-HessianMatrix::HessianMatrix() :
-  MatrixContainer(),
-  IsSymmetric(true)
-{}
-
-/** Sums the hessian entries with each factor and put into last element of \a ***Matrix.
- * Sums over "E"-terms to create the "F"-terms
- * \param Matrix MatrixContainer with matrices (LevelCounter by *ColumnCounter) with all the energies.
- * \param KeySets KeySetContainer with bond Order and association mapping of each fragment to an order
- * \param Order bond order
- * \return true if summing was successful
- */
-bool HessianMatrix::SumSubManyBodyTerms(class MatrixContainer &MatrixValues, class KeySetsContainer &KeySets, int Order)
-{
-  // go through each order
-  for (int CurrentFragment=0;CurrentFragment<KeySets.FragmentsPerOrder[Order];CurrentFragment++) {
-    //Log() << Verbose(0) << "Current Fragment is " << CurrentFragment << "/" << KeySets.OrderSet[Order][CurrentFragment] << "." << endl;
-    // then go per order through each suborder and pick together all the terms that contain this fragment
-    for(int SubOrder=0;SubOrder<=Order;SubOrder++) { // go through all suborders up to the desired order
-      for (int j=0;j<KeySets.FragmentsPerOrder[SubOrder];j++) { // go through all possible fragments of size suborder
-        if (KeySets.Contains(KeySets.OrderSet[Order][CurrentFragment], KeySets.OrderSet[SubOrder][j])) {
-          //Log() << Verbose(0) << "Current other fragment is " << j << "/" << KeySets.OrderSet[SubOrder][j] << "." << endl;
-          // if the fragment's indices are all in the current fragment
-          for(int k=0;k<RowCounter[ KeySets.OrderSet[SubOrder][j] ];k++) { // go through all atoms in this fragment
-            int m = MatrixValues.Indices[ KeySets.OrderSet[SubOrder][j] ][k];
-            //Log() << Verbose(0) << "Current row index is " << k << "/" << m << "." << endl;
-            if (m != -1) { // if it's not an added hydrogen
-              for (int l=0;l<RowCounter[ KeySets.OrderSet[Order][CurrentFragment] ];l++) { // look for the corresponding index in the current fragment
-                //Log() << Verbose(0) << "Comparing " << m << " with " << MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][l] << "." << endl;
-                if (m == MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][l]) {
-                  m = l;
-                  break;  
-                }
-              }
-              //Log() << Verbose(0) << "Corresponding row index for " << k << " in CurrentFragment is " << m << "." << endl;
-              if (m > RowCounter[ KeySets.OrderSet[Order][CurrentFragment] ]) {
-                DoeLog(0) && (eLog()<< Verbose(0) << "In fragment No. " << KeySets.OrderSet[Order][CurrentFragment]   << " current row index " << m << " is greater than " << RowCounter[ KeySets.OrderSet[Order][CurrentFragment] ] << "!" << endl);
-                performCriticalExit();
-                return false;
-              }
-              
-              for(int l=0;l<ColumnCounter[ KeySets.OrderSet[SubOrder][j] ];l++) {
-                int n = MatrixValues.Indices[ KeySets.OrderSet[SubOrder][j] ][l];
-                //Log() << Verbose(0) << "Current column index is " << l << "/" << n << "." << endl;
-                if (n != -1) { // if it's not an added hydrogen
-                  for (int p=0;p<ColumnCounter[ KeySets.OrderSet[Order][CurrentFragment] ];p++) { // look for the corresponding index in the current fragment
-                    //Log() << Verbose(0) << "Comparing " << n << " with " << MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][p] << "." << endl;
-                    if (n == MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][p]) {
-                      n = p;
-                      break;  
-                    }
-                  }
-                  //Log() << Verbose(0) << "Corresponding column index for " << l << " in CurrentFragment is " << n << "." << endl;
-                  if (n > ColumnCounter[ KeySets.OrderSet[Order][CurrentFragment] ]) {
-                    DoeLog(0) && (eLog()<< Verbose(0) << "In fragment No. " << KeySets.OrderSet[Order][CurrentFragment]   << " current column index " << n << " is greater than " << ColumnCounter[ KeySets.OrderSet[Order][CurrentFragment] ] << "!" << endl);
-                    performCriticalExit();
-                    return false;
-                  }
-                  if (Order == SubOrder) { // equal order is always copy from Energies
-                    //Log() << Verbose(0) << "Adding " << MatrixValues.Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l] << " from [" << k << "][" << l << "] onto [" << m << "][" << n << "]." << endl;
-                    Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][m][n] += MatrixValues.Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l];
-                  } else {
-                    //Log() << Verbose(0) << "Subtracting " << Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l] << " from [" << k << "][" << l << "] onto [" << m << "][" << n << "]." << endl;
-                    Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][m][n] -= Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l];
-                  }
-                }
-              }
-            }
-            //if ((ColumnCounter[ KeySets.OrderSet[SubOrder][j] ]>1) && (RowCounter[0]-1 >= 1))
-             //Log() << Verbose(0) << "Fragments[ KeySets.OrderSet[" << Order << "][" << CurrentFragment << "]=" << KeySets.OrderSet[Order][CurrentFragment] << " ][" << RowCounter[0]-1 << "][" << 1 << "] = " <<  Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][RowCounter[0]-1][1] << endl;
-          }
-        } else {
-          //Log() << Verbose(0) << "Fragment " << KeySets.OrderSet[SubOrder][j] << " is not contained in fragment " << KeySets.OrderSet[Order][CurrentFragment] << "." << endl;
-        }
-      }
-    }
-   //Log() << Verbose(0) << "Final Fragments[ KeySets.OrderSet[" << Order << "][" << CurrentFragment << "]=" << KeySets.OrderSet[Order][CurrentFragment] << " ][" << KeySets.AtomCounter[0]-1 << "][" << 1 << "] = " <<  Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][KeySets.AtomCounter[0]-1][1] << endl;
-  }
-  
-  return true;
-};
-
-/** Calls MatrixContainer::ParseFragmentMatrix() and additionally allocates last plus one matrix.
- * \param *name directory with files
- * \param *prefix prefix of each matrix file
- * \param *suffix suffix of each matrix file
- * \param skiplines number of inital lines to skip
- * \param skiplines number of inital columns to skip
- * \return parsing successful
- */ 
-bool HessianMatrix::ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns)
-{
-  char filename[1023];
-  ifstream input;
-  stringstream file;
-  int nr;
-  bool status = MatrixContainer::ParseFragmentMatrix(name, prefix, suffix, skiplines, skipcolumns);
-
-  if (status) {
-    // count number of atoms for last plus one matrix
-    file << name << FRAGMENTPREFIX << KEYSETFILE;
-    input.open(file.str().c_str(), ios::in);
-    if (input == NULL) {
-      DoLog(0) && (Log() << Verbose(0) << endl << "HessianMatrix::ParseFragmentMatrix: Unable to open " << file.str() << ", is the directory correct?" << endl);
-      return false;
-    }
-    RowCounter[MatrixCounter] = 0;
-    ColumnCounter[MatrixCounter] = 0;
-    while (!input.eof()) {
-      input.getline(filename, 1023);
-      stringstream zeile(filename);
-      while (!zeile.eof()) {
-        zeile >> nr;
-        //Log() << Verbose(0) << "Current index: " << getNr() << "." << endl;
-        if (nr > RowCounter[MatrixCounter]) {
-          RowCounter[MatrixCounter] = nr;
-          ColumnCounter[MatrixCounter] = nr;
-        }
-      }
-    }
-    RowCounter[MatrixCounter]++;    // Nr start at 0, count starts at 1
-    ColumnCounter[MatrixCounter]++;    // Nr start at 0, count starts at 1
-    input.close();
-  
-    // allocate last plus one matrix
-    DoLog(0) && (Log() << Verbose(0) << "Allocating last plus one matrix with " << (RowCounter[MatrixCounter]+1) << " rows and " << ColumnCounter[MatrixCounter] << " columns." << endl);
-    Matrix[MatrixCounter] = new double*[RowCounter[MatrixCounter] + 1];
-    for(int j=0;j<=RowCounter[MatrixCounter];j++)
-      Matrix[MatrixCounter][j] = new double[ColumnCounter[MatrixCounter]];
-
-    // try independently to parse global forcesuffix file if present
-    strncpy(filename, name, 1023);
-    strncat(filename, prefix, 1023-strlen(filename));
-    strncat(filename, suffix.c_str(), 1023-strlen(filename));
-    std::ifstream input(filename);
-    ParseMatrix(input, skiplines, skipcolumns, MatrixCounter);
-    input.close();
-  }
-
-
-  return status;
-};
-
-// ======================================= CLASS KeySetsContainer =============================
-
-/** Constructor of KeySetsContainer class.
- */
-KeySetsContainer::KeySetsContainer() :
-  KeySets(NULL),
-  AtomCounter(NULL),
-  FragmentCounter(0),
-  Order(0),
-  FragmentsPerOrder(0),
-  OrderSet(NULL)
-{};
-
-/** Destructor of KeySetsContainer class.
- */
-KeySetsContainer::~KeySetsContainer() {
-  for(int i=FragmentCounter;i--;)
-    delete[](KeySets[i]);
-  for(int i=Order;i--;)
-    delete[](OrderSet[i]);
-  delete[](KeySets);
-  delete[](OrderSet);
-  delete[](AtomCounter);
-  delete[](FragmentsPerOrder);
-};
-
-/** Parsing KeySets into array.
- * \param *name directory with keyset file
- * \param *ACounter number of atoms per fragment
- * \param FCounter number of fragments
- * \return parsing succesful
- */
-bool KeySetsContainer::ParseKeySets(const char *name, const int *ACounter, const int FCounter) {
-  ifstream input;
-  char *FragmentNumber = NULL;
-  stringstream file;
-  char filename[1023];
-
-  FragmentCounter = FCounter;
-  DoLog(0) && (Log() << Verbose(0) << "Parsing key sets." << endl);
-  KeySets = new int*[FragmentCounter];
-  for(int i=FragmentCounter;i--;)
-    KeySets[i] = NULL;
-  file << name << FRAGMENTPREFIX << KEYSETFILE;
-  input.open(file.str().c_str(), ios::in);
-  if (input == NULL) {
-    DoLog(0) && (Log() << Verbose(0) << endl << "KeySetsContainer::ParseKeySets: Unable to open " << file.str() << ", is the directory correct?" << endl);
-    return false;
-  }
-
-  AtomCounter = new int[FragmentCounter];
-  for(int i=0;(i<FragmentCounter) && (!input.eof());i++) {
-    stringstream line;
-    AtomCounter[i] = ACounter[i];
-    // parse the values
-    KeySets[i] = new int[AtomCounter[i]];
-    for(int j=AtomCounter[i];j--;)
-      KeySets[i][j] = -1;
-    FragmentNumber = FixedDigitNumber(FragmentCounter, i);
-    //Log() << Verbose(0) << FRAGMENTPREFIX << FragmentNumber << "[" << AtomCounter[i] << "]:";
-    delete[](FragmentNumber);
-    input.getline(filename, 1023);
-    line.str(filename);
-    for(int j=0;(j<AtomCounter[i]) && (!line.eof());j++) {
-      line >> KeySets[i][j];
-      //Log() << Verbose(0) << " " << KeySets[i][j];
-    }
-    //Log() << Verbose(0) << endl;
-  }
-  input.close();
-  return true;
-};
-
-/** Parse many body terms, associating each fragment to a certain bond order.
- * \return parsing succesful
- */
-bool KeySetsContainer::ParseManyBodyTerms()
-{
-  int Counter;
-
-  DoLog(0) && (Log() << Verbose(0) << "Creating Fragment terms." << endl);
-  // scan through all to determine maximum order
-  Order=0;
-  for(int i=FragmentCounter;i--;) {
-    Counter=0;
-    for(int j=AtomCounter[i];j--;)
-      if (KeySets[i][j] != -1)
-        Counter++;
-    if (Counter > Order)
-      Order = Counter;
-  }
-  DoLog(0) && (Log() << Verbose(0) << "Found Order is " << Order << "." << endl);
-
-  // scan through all to determine fragments per order
-  FragmentsPerOrder = new int[Order];
-  for(int i=Order;i--;)
-    FragmentsPerOrder[i] = 0;
-  for(int i=FragmentCounter;i--;) {
-    Counter=0;
-    for(int j=AtomCounter[i];j--;)
-      if (KeySets[i][j] != -1)
-        Counter++;
-    FragmentsPerOrder[Counter-1]++;
-  }
-  for(int i=0;i<Order;i++)
-    DoLog(0) && (Log() << Verbose(0) << "Found No. of Fragments of Order " << i+1 << " is " << FragmentsPerOrder[i] << "." << endl);
-
-  // scan through all to gather indices to each order set
-  OrderSet = new int*[Order];
-  for(int i=Order;i--;)
-    OrderSet[i] = new int[FragmentsPerOrder[i]];
-  for(int i=Order;i--;)
-    FragmentsPerOrder[i] = 0;
-  for(int i=FragmentCounter;i--;) {
-    Counter=0;
-    for(int j=AtomCounter[i];j--;)
-      if (KeySets[i][j] != -1)
-        Counter++;
-    OrderSet[Counter-1][FragmentsPerOrder[Counter-1]] = i;
-    FragmentsPerOrder[Counter-1]++;
-  }
-  DoLog(0) && (Log() << Verbose(0) << "Printing OrderSet." << endl);
-  for(int i=0;i<Order;i++) {
-    for (int j=0;j<FragmentsPerOrder[i];j++) {
-      DoLog(0) && (Log() << Verbose(0) << " " << OrderSet[i][j]);
-    }
-    DoLog(0) && (Log() << Verbose(0) << endl);
-  }
-  DoLog(0) && (Log() << Verbose(0) << endl);
-
-
-  return true;
-};
-
-/** Compares each entry in \a *SmallerSet if it is containted in \a *GreaterSet.
- * \param GreaterSet index to greater set
- * \param SmallerSet index to smaller set
- * \return true if all keys of SmallerSet contained in GreaterSet
- */
-bool KeySetsContainer::Contains(const int GreaterSet, const int SmallerSet)
-{
-  bool result = true;
-  bool intermediate;
-  if ((GreaterSet < 0) || (SmallerSet < 0) || (GreaterSet > FragmentCounter) || (SmallerSet > FragmentCounter)) // index out of bounds
-    return false;
-  for(int i=AtomCounter[SmallerSet];i--;) {
-    intermediate = false;
-    for (int j=AtomCounter[GreaterSet];j--;)
-      intermediate = (intermediate || ((KeySets[SmallerSet][i] == KeySets[GreaterSet][j]) || (KeySets[SmallerSet][i] == -1)));
-    result = result && intermediate;
-  }
-
-  return result;
-};
-
-
-// ======================================= END =============================================
Index: c/parser.hpp
===================================================================
--- src/parser.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,140 +1,0 @@
-/** \file parser.hpp
- *
- * Definitions of various class functions for the parsing of value files.
- *
- */
-
-
-#ifndef PARSER_HPP_
-#define PARSER_HPP_
-
-using namespace std;
-
-/*********************************************** includes ***********************************/
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-/****************************************** forward declarations *****************************/
-
-class EnergyMatrix;
-class ForceMatrix;
-class HessianMatrix;
-class KeySetsContainer;
-class MatrixContainer;
-
-/********************************************** definitions *********************************/
-
-#define EnergySuffix ".energy.all"
-#define EnergyFragmentSuffix ".energyfragment.all"
-#define ForcesSuffix ".forces.all"
-#define ForceFragmentSuffix ".forcefragment.all"
-#define HcorrectionSuffix ".Hcorrection.all"
-#define HcorrectionFragmentSuffix ".Hcorrectionfragment.all"
-#define HessianSuffix ".hessian_xx.all"
-#define HessianFragmentSuffix ".hessianfragment_xx.all"
-#define OrderSuffix ".Order"
-#define ShieldingSuffix ".sigma_all.csv"
-#define ShieldingPASSuffix ".sigma_all_PAS.csv"
-#define ShieldingFragmentSuffix ".sigma_all_fragment.all"
-#define ShieldingPASFragmentSuffix ".sigma_all_PAS_fragment.all"
-#define ChiSuffix ".chi_all.csv"
-#define ChiPASSuffix ".chi_all_PAS.csv"
-#define ChiFragmentSuffix ".chi_all_fragment.all"
-#define ChiPASFragmentSuffix ".chi_all_PAS_fragment.all"
-#define TimeSuffix ".speed"
-
-// ======================================= FUNCTIONS ==========================================
-
-bool FilePresent(const char *filename, bool test);
-bool TestParams(int argc, char **argv);
-
-// ======================================= CLASS KeySetsContainer =============================
-
-class KeySetsContainer {
-  public:
-    int **KeySets;
-    int *AtomCounter;
-    int FragmentCounter;
-    int Order;
-    int *FragmentsPerOrder;
-    int **OrderSet;
-
-  KeySetsContainer();
-  ~KeySetsContainer();
-
-  bool ParseKeySets(const char *name, const int *ACounter, const int FCounter);
-  bool ParseManyBodyTerms();
-  bool Contains(const int GreaterSet, const int SmallerSet);
-};
-
-// ======================================= CLASS MatrixContainer =============================
-
-class MatrixContainer {
-  public:
-    double ***Matrix;
-    int **Indices;
-    char **Header;
-    int MatrixCounter;
-    int *RowCounter;
-    int *ColumnCounter;
-  
-  MatrixContainer();
-  virtual ~MatrixContainer();
-  
-  bool InitialiseIndices(class MatrixContainer *Matrix = NULL);
-  bool ParseMatrix(std::istream &input, int skiplines, int skipcolumns, int MatrixNr);
-  virtual bool ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns);
-  bool AllocateMatrix(char **GivenHeader, int MCounter, int *RCounter, int *CCounter);
-  bool ResetMatrix();
-  double FindMinValue();
-  double FindMaxValue();
-  bool SetLastMatrix(double value, int skipcolumns);
-  bool SetLastMatrix(double **values, int skipcolumns);
-  //bool ParseIndices();
-  //bool SumSubValues();
-  bool SumSubManyBodyTerms(class MatrixContainer &Matrix, class KeySetsContainer &KeySets, int Order);
-  bool WriteTotalFragments(const char *name, const char *prefix);
-  bool WriteLastMatrix(const char *name, const char *prefix, const char *suffix);
-};
-
-std::ostream & operator << (std::ostream &ost, const MatrixContainer &m);
-
-// ======================================= CLASS EnergyMatrix =============================
-
-class EnergyMatrix : public MatrixContainer {
-  public:
-    bool ParseIndices();
-    bool SumSubEnergy(class EnergyMatrix &Fragments, class EnergyMatrix *CorrectionFragments, class KeySetsContainer &KeySets, int Order, double sign);
-    bool ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns);
-};
-
-// ======================================= CLASS ForceMatrix =============================
-
-class ForceMatrix : public MatrixContainer {
-  public:
-    bool ParseIndices(const char *name);
-    bool SumSubForces(class ForceMatrix &Fragments, class KeySetsContainer &KeySets, int Order, double sign);
-    bool ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns);
-};
-
-// ======================================= CLASS HessianMatrix =============================
-
-class HessianMatrix : public MatrixContainer { 
-  public: 
-    HessianMatrix();
-    //~HessianMatrix();
-    bool ParseIndices(char *name);
-    bool SumSubManyBodyTerms(class MatrixContainer &MatrixValues, class KeySetsContainer &KeySets, int Order);
-    bool SumSubHessians(class HessianMatrix &Fragments, class KeySetsContainer &KeySets, int Order, double sign);
-    bool ParseFragmentMatrix(const char *name, const char *prefix, string suffix, int skiplines, int skipcolumns);
-  private:
-    bool IsSymmetric;
-};
-
-
-// ======================================= END =============================================
-
-#endif /*PARSER_HPP_*/
Index: c/periodentafel.cpp
===================================================================
--- src/periodentafel.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,555 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/** \file periodentafel.cpp
- *
- * Function implementations for the class periodentafel.
- *
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include <iomanip>
-#include <iostream>
-#include <fstream>
-#include <cstring>
-
-#include "CodePatterns/Assert.hpp"
-#include "element.hpp"
-#include "elements_db.hpp"
-#include "CodePatterns/Log.hpp"
-#include "periodentafel.hpp"
-#include "CodePatterns/Verbose.hpp"
-
-using namespace std;
-
-/************************************* Functions for class periodentafel ***************************/
-
-/** constructor for class periodentafel
- * Initialises start and end of list and resets periodentafel::checkliste to false.
- */
-periodentafel::periodentafel()
-{
-  {
-    stringstream input(elementsDB,ios_base::in);
-#ifndef NDEBUG
-    bool status =
-#endif
-        LoadElementsDatabase(input);
-    ASSERT(status,  "General element initialization failed");
-  }
-  {
-    stringstream input(ElectronegativitiesDB,ios_base::in);
-#ifndef NDEBUG
-    bool status =
-#endif
-        LoadElectronegativityDatabase(input);
-    ASSERT(status, "Electronegativities entry of element initialization failed");
-  }
-  {
-    stringstream input(valenceDB,ios_base::in);
-#ifndef NDEBUG
-    bool status =
-#endif
-        LoadValenceDatabase(input);
-    ASSERT(status, "Valence entry of element initialization failed");
-  }
-  {
-    stringstream input(orbitalsDB,ios_base::in);
-#ifndef NDEBUG
-    bool status =
-#endif
-        LoadOrbitalsDatabase(input);
-    ASSERT(status, "Orbitals entry of element initialization failed");
-  }
-  {
-    stringstream input(HbondangleDB,ios_base::in);
-#ifndef NDEBUG
-    bool status =
-#endif
-        LoadHBondAngleDatabase(input);
-    ASSERT(status, "HBond angle entry of element initialization failed");
-  }
-  {
-    stringstream input(HbonddistanceDB,ios_base::in);
-#ifndef NDEBUG
-    bool status =
-#endif
-        LoadHBondLengthsDatabase(input);
-    ASSERT(status, "HBond distance entry of element initialization failed");
-  }
-};
-
-/** destructor for class periodentafel
- * Removes every element and afterwards deletes start and end of list.
- * TODO: Handle when elements have changed and store databases then
- */
-periodentafel::~periodentafel()
-{
-  CleanupPeriodtable();
-};
-
-/** Adds element to period table list
- * \param *pointer element to be added
- * \return iterator to added element
- */
-periodentafel::iterator periodentafel::AddElement(element * pointer)
-{
-  atomicNumber_t Z = pointer->getNumber();
-  ASSERT(!elements.count(Z), "Element is already present.");
-  if (pointer->getNumber() < 1 && pointer->getNumber() >= MAX_ELEMENTS)
-    DoeLog(0) && (eLog() << Verbose(0) << "Invalid Z number!\n");
-  pair<iterator,bool> res = elements.insert(pair<atomicNumber_t,element*>(Z,pointer));
-  return res.first;
-};
-
-/** Removes element from list.
- * \param *pointer element to be removed
- */
-size_t periodentafel::RemoveElement(const element * pointer)
-{
-  return RemoveElement(pointer->getNumber());
-};
-
-/** Removes element from list.
- * \param Z element to be removed
- */
-size_t periodentafel::RemoveElement(atomicNumber_t Z)
-{
-  return elements.erase(Z);
-};
-
-/** Removes every element from the period table.
- */
-void periodentafel::CleanupPeriodtable()
-{
-  for(iterator iter=elements.begin();iter!=elements.end();++iter){
-    delete(*iter).second;
-  }
-  elements.clear();
-};
-
-/** Finds an element by its atomic number.
- * If element is not yet in list, returns NULL.
- * \param Z atomic number
- * \return pointer to element or NULL if not found
- */
-const element * periodentafel::FindElement(atomicNumber_t Z) const
-{
-  const_iterator res = elements.find(Z);
-  return res!=elements.end()?((*res).second):0;
-};
-
-/** Finds an element by its atomic number.
- * If element is not yet in list, datas are asked and stored in database.
- * \param shorthand chemical symbol of the element, e.g. H for hydrogene
- * \return pointer to element
- */
-const element * periodentafel::FindElement(const string &shorthand) const
-{
-  element *res = 0;
-  for(const_iterator iter=elements.begin();iter!=elements.end();++iter) {
-    if((*iter).second->getSymbol() == shorthand){
-      res = (*iter).second;
-      break;
-    }
-  }
-  return res;
-};
-
-/** Asks for element number and returns pointer to element
- * \return desired element or NULL
- */
-const element * periodentafel::AskElement() const
-{
-  const element * walker = NULL;
-  int Z;
-  do {
-    DoLog(0) && (Log() << Verbose(0) << "Atomic number Z: ");
-    cin >> Z;
-    walker = this->FindElement(Z);  // give type
-  } while (walker == NULL);
-  return walker;
-};
-
-/** Asks for element and if not found, presents mask to enter info.
- * \return pointer to either present or newly created element
- */
-const element * periodentafel::EnterElement()
-{
-  atomicNumber_t Z = 0;
-  DoLog(0) && (Log() << Verbose(0) << "Atomic number: " << Z << endl);
-  cin >> Z;
-  const element *res = FindElement(Z);
-  if (!res) {
-    // TODO: make this using the constructor
-    DoLog(0) && (Log() << Verbose(0) << "Element not found in database, please enter." << endl);
-    element *tmp = new element;
-    tmp->Z = Z;
-    DoLog(0) && (Log() << Verbose(0) << "Mass: " << endl);
-    cin >> tmp->mass;
-    DoLog(0) && (Log() << Verbose(0) << "Name [max 64 chars]: " << endl);
-    cin >> tmp->getName();
-    DoLog(0) && (Log() << Verbose(0) << "Short form [max 3 chars]: " << endl);
-    cin >> tmp->getSymbol();
-    AddElement(tmp);
-    return tmp;
-  }
-  return res;
-};
-
-
-/******************** Access to iterators ****************************/
-periodentafel::const_iterator periodentafel::begin() const{
-  return elements.begin();
-}
-
-periodentafel::const_iterator periodentafel::end() const{
-  return elements.end();
-}
-
-periodentafel::reverse_iterator periodentafel::rbegin() const{
-  return reverse_iterator(elements.end());
-}
-
-periodentafel::reverse_iterator periodentafel::rend() const{
-  return reverse_iterator(elements.begin());
-}
-
-/** Prints period table to given stream.
- * \param output stream
- */
-bool periodentafel::Output(ostream * const output) const
-{
-  bool result = true;
-  if (output != NULL) {
-    for(const_iterator iter=elements.begin(); iter !=elements.end();++iter){
-      result = result && (*iter).second->Output(output);
-    }
-    return result;
-  } else
-    return false;
-};
-
-/** Loads element list from file.
- * \param *path to to standard file names
- */
-bool periodentafel::LoadPeriodentafel(const char *path)
-{
-  ifstream input;
-  bool status = true;
-  bool otherstatus = true;
-  char filename[255];
-
-  // fill elements DB
-  strncpy(filename, path, MAXSTRINGSIZE);
-  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
-  strncat(filename, STANDARDELEMENTSDB, MAXSTRINGSIZE-strlen(filename));
-  input.open(filename);
-  if (!input.fail())
-    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as elements database." << endl);
-  status = status && LoadElementsDatabase(input);
-  input.close();
-  input.clear();
-
-  // fill valence DB per element
-  strncpy(filename, path, MAXSTRINGSIZE);
-  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
-  strncat(filename, STANDARDELECTRONEGATIVITYDB, MAXSTRINGSIZE-strlen(filename));
-  input.open(filename);
-  if (!input.fail())
-    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as electronegativity database." << endl);
-  otherstatus = otherstatus && LoadElectronegativityDatabase(input);
-  input.close();
-  input.clear();
-
-  // fill valence DB per element
-  strncpy(filename, path, MAXSTRINGSIZE);
-  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
-  strncat(filename, STANDARDVALENCEDB, MAXSTRINGSIZE-strlen(filename));
-  input.open(filename);
-  if (!input.fail())
-    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as valence database." << endl);
-  otherstatus = otherstatus && LoadValenceDatabase(input);
-  input.close();
-  input.clear();
-
-  // fill orbitals DB per element
-  strncpy(filename, path, MAXSTRINGSIZE);
-  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
-  strncat(filename, STANDARDORBITALDB, MAXSTRINGSIZE-strlen(filename));
-  input.open(filename);
-  if (!input.fail())
-    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as orbitals database." << endl);
-  otherstatus = otherstatus && LoadOrbitalsDatabase(input);
-  input.close();
-  input.clear();
-
-  // fill H-BondAngle DB per element
-  strncpy(filename, path, MAXSTRINGSIZE);
-  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
-  strncat(filename, STANDARDHBONDANGLEDB, MAXSTRINGSIZE-strlen(filename));
-  input.open(filename);
-  if (!input.fail())
-    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as H bond angle database." << endl);
-  otherstatus = otherstatus && LoadHBondAngleDatabase(input);
-  input.close();
-  input.clear();
-
-  // fill H-BondDistance DB per element
-  strncpy(filename, path, MAXSTRINGSIZE);
-  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
-  strncat(filename, STANDARDHBONDDISTANCEDB, MAXSTRINGSIZE-strlen(filename));
-  input.open(filename);
-  if (!input.fail())
-    DoLog(0) && (Log() << Verbose(0) << "Using " << filename << " as H bond length database." << endl);
-  otherstatus = otherstatus && LoadHBondLengthsDatabase(input);
-  input.close();
-  input.clear();
-
-  if (!otherstatus){
-    DoeLog(2) && (eLog()<< Verbose(2) << "Something went wrong while parsing the other databases!" << endl);
-  }
-
-  return status;
-};
-
-/** load the element info.
- * \param *input stream to parse from
- * \return true - parsing successful, false - something went wrong
- */
-bool periodentafel::LoadElementsDatabase(istream &input)
-{
-  bool status = true;
-  string header1tmp,header2tmp;
-  // first parse into a map, so we can revert to old status in case something goes wront
-  map<atomicNumber_t,element*> parsedElements;
-  if (!input.fail()) {
-    getline(input,header1tmp);
-    getline(input,header2tmp); // skip first two header lines
-    //cout << "First header: " << header1tmp << endl;
-    //cout << "Second header: " << header2tmp << endl;
-//    DoLog(0) && (Log() << Verbose(0) <<  "Parsed elements:");
-    while (!input.eof()) {
-      element *neues = new element;
-      input >> neues->name;
-      //input >> ws;
-      input >> neues->symbol;
-      //input >> ws;
-      input >> neues->period;
-      //input >> ws;
-      input >> neues->group;
-      //input >> ws;
-      input >> neues->block;
-      //input >> ws;
-      input >> neues->Z;
-      //input >> ws;
-      input >> neues->mass;
-      //input >> ws;
-      input >> neues->CovalentRadius;
-      //input >> ws;
-      input >> neues->VanDerWaalsRadius;
-      //input >> ws;
-      input >> ws;
-      //neues->Output((ofstream *)&cout);
-      if ((neues->getNumber() > 0) && (neues->getNumber() < MAX_ELEMENTS)) {
-        parsedElements[neues->Z] = neues;
-//        DoLog(0) && (Log() << Verbose(0) << " " << *neues);
-      } else {
-        DoeLog(2) && (eLog() << Verbose(2) << "Detected empty line or invalid element in elements db, discarding." << endl);
-        DoLog(0) && (Log() << Verbose(0) << " <?>");
-        delete(neues);
-      }
-      // when the input is in failed state, we most likely just read garbage
-      if(input.fail()) {
-        DoeLog(2) && (eLog() << Verbose(2) << "Error parsing elements db." << endl);
-        status = false;
-        break;
-      }
-    }
-//    DoLog(0) && (Log() << Verbose(0) << endl);
-  } else {
-    DoeLog(1) && (eLog() << Verbose(1) << "Could not open the database." << endl);
-    status = false;
-  }
-
-  if (!parsedElements.size())
-    status = false;
-
-  if(status){
-    for(map<atomicNumber_t,element*>::iterator iter=parsedElements.begin();
-                                               iter!=parsedElements.end();
-                                               ++iter){
-      if (elements.count(iter->first)) {
-        // if element already present, replace the old one
-        // pointer to old element might still be in use, so we have to replace into the old element
-        *(elements[iter->first])=*iter->second;
-        delete(iter->second);
-      }
-      else {
-        // no such element in periodentafel... we can just insert
-        elements[iter->first] = iter->second;
-      }
-    }
-    // all went well.. we now copy the header
-    strncpy(header1,header1tmp.c_str(),MAXSTRINGSIZE);
-    header1[MAXSTRINGSIZE-1]=0;
-    strncpy(header2,header2tmp.c_str(),MAXSTRINGSIZE);
-    header2[MAXSTRINGSIZE-1]=0;
-  }
-
-  return status;
-}
-
-/** load the electronegativity info.
- * \param *input stream to parse from
- * \return true - parsing successful, false - something went wrong
- */
-bool periodentafel::LoadElectronegativityDatabase(std::istream &input)
-{
-  char dummy[MAXSTRINGSIZE];
-  if (!input.fail()) {
-    input.getline(dummy, MAXSTRINGSIZE);
-    while (!input.eof()) {
-      atomicNumber_t Z;
-      input >> Z;
-      ASSERT(elements.count(Z), "Element not present");
-      input >> ws;
-      input >> elements[Z]->Electronegativity;
-      input >> ws;
-      //DoLog(1) && (Log() << Verbose(1)
-        //  << "Element " << Z << " has " << FindElement(Z)->Electronegativity << " valence electrons." << endl);
-    }
-    return true;
-  } else
-    return false;
-}
-
-/** load the valence info.
- * \param *input stream to parse from
- * \return true - parsing successful, false - something went wrong
- */
-bool periodentafel::LoadValenceDatabase(istream &input)
-{
-  char dummy[MAXSTRINGSIZE];
-  if (!input.fail()) {
-    input.getline(dummy, MAXSTRINGSIZE);
-    while (!input.eof()) {
-      atomicNumber_t Z;
-      input >> Z;
-      ASSERT(elements.count(Z), "Element not present");
-      input >> ws;
-      input >> elements[Z]->Valence;
-      input >> ws;
-      //Log() << Verbose(3) << "Element " << Z << " has " << FindElement(Z)->Valence << " valence electrons." << endl;
-    }
-    return true;
-  } else
-		return false;
-}
-
-/** load the orbitals info.
- * \param *input stream to parse from
- * \return true - parsing successful, false - something went wrong
- */
-bool periodentafel::LoadOrbitalsDatabase(istream &input)
-{
-  char dummy[MAXSTRINGSIZE];
-  if (!input.fail()) {
-    input.getline(dummy, MAXSTRINGSIZE);
-    while (!input.eof()) {
-      atomicNumber_t Z;
-      input >> Z;
-      ASSERT(elements.count(Z), "Element not present");
-      input >> ws;
-      input >> elements[Z]->NoValenceOrbitals;
-      input >> ws;
-      //Log() << Verbose(3) << "Element " << Z << " has " << FindElement(Z)->NoValenceOrbitals << " number of singly occupied valence orbitals." << endl;
-    }
-    return true;
-  } else
-    return false;
-}
-
-/** load the hbond angles info.
- * \param *input stream to parse from
- * \return true - parsing successful, false - something went wrong
- */
-bool periodentafel::LoadHBondAngleDatabase(istream &input)
-{
-  char dummy[MAXSTRINGSIZE];
-  if (!input.fail()) {
-    input.getline(dummy, MAXSTRINGSIZE);
-    while (!input.eof()) {
-      atomicNumber_t Z;
-      input >> Z;
-      ASSERT(elements.count(Z), "Element not present");
-      input >> ws;
-      input >> elements[Z]->HBondAngle[0];
-      input >> elements[Z]->HBondAngle[1];
-      input >> elements[Z]->HBondAngle[2];
-      input >> ws;
-      //Log() << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->HBondAngle[0] << ", " << FindElement((int)tmp)->HBondAngle[1] << ", " << FindElement((int)tmp)->HBondAngle[2] << " degrees bond angle for one, two, three connected hydrogens." << endl;
-    }
-    return true;
-  } else
-		return false;
-}
-
-/** load the hbond lengths info.
- * \param *input stream to parse from
- * \return true - parsing successful, false - something went wrong
- */
-bool periodentafel::LoadHBondLengthsDatabase(istream &input)
-{
-  char dummy[MAXSTRINGSIZE];
-  if (!input.fail()) {
-    input.getline(dummy, MAXSTRINGSIZE);
-    while (!input.eof()) {
-      atomicNumber_t Z;
-      input >> Z;
-      ASSERT(elements.count(Z), "Element not present");
-      input >> ws;
-      input >> elements[Z]->HBondDistance[0];
-      input >> elements[Z]->HBondDistance[1];
-      input >> elements[Z]->HBondDistance[2];
-      input >> ws;
-      //Log() << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->HBondDistance[0] << " Angstrom typical distance to hydrogen." << endl;
-    }
-    return true;
-  } else
-		return false;
-}
-
-/** Stores element list to file.
- */
-bool periodentafel::StorePeriodentafel(const char *path) const
-{
-  bool result = true;
-  ofstream f;
-  char filename[MAXSTRINGSIZE];
-
-  strncpy(filename, path, MAXSTRINGSIZE);
-  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
-  strncat(filename, STANDARDELEMENTSDB, MAXSTRINGSIZE-strlen(filename));
-  f.open(filename);
-  if (f != NULL) {
-    f << header1 << endl;
-    f << header2 << endl;
-    for(const_iterator iter=elements.begin();iter!=elements.end();++iter){
-         result = result && (*iter).second->Output(&f);
-    }
-    f.close();
-    return true;
-  } else
-    return result;
-};
Index: c/periodentafel.hpp
===================================================================
--- src/periodentafel.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,75 +1,0 @@
-#ifndef PERIODENTAFEL_HPP_
-#define PERIODENTAFEL_HPP_
-
-/*********************************************** includes ***********************************/
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <iosfwd>
-#include <map>
-#include <string>
-
-#include "unittests/PeriodentafelUnitTest.hpp"
-#include "Helpers/defs.hpp"
-#include "types.hpp"
-
-/****************************************** forward declarations *****************************/
-
-class element;
-
-/********************************************** declarations *******************************/
-
-
-/** Periodentafel is a list of all elements sorted by their atomic number.
- */
-class periodentafel {
-  /******* Types *********/
-  friend class periodentafelTest;
-  private:
-    typedef std::map<atomicNumber_t,element*> elementSet;
-  public:
-    typedef elementSet::iterator iterator;
-    typedef elementSet::const_iterator const_iterator;
-    typedef std::reverse_iterator<const_iterator> reverse_iterator;
-  public:
-
-    char header1[MAXSTRINGSIZE]; //!< store first header line
-    char header2[MAXSTRINGSIZE]; //!< store second header line
-
-  periodentafel();
-  ~periodentafel();
-
-  iterator AddElement(element * pointer);
-  size_t RemoveElement(const element * pointer);
-  size_t RemoveElement(atomicNumber_t);
-  void CleanupPeriodtable();
-  const element * FindElement(atomicNumber_t) const;
-  const element * FindElement(const std::string &shorthand) const;
-  const element * AskElement() const;
-  const element * EnterElement();
-
-  const_iterator begin() const;
-  const_iterator end() const;
-  reverse_iterator rbegin() const;
-  reverse_iterator rend() const;
-  bool Output(std::ostream * const output) const;
-  bool LoadPeriodentafel(const char * const path);
-  bool StorePeriodentafel(const char * const path) const;
-
-  private:
-
-  bool LoadElementsDatabase(std::istream &input);
-  bool LoadElectronegativityDatabase(std::istream &input);
-  bool LoadValenceDatabase(std::istream &input);
-  bool LoadOrbitalsDatabase(std::istream &input);
-  bool LoadHBondAngleDatabase(std::istream &input);
-  bool LoadHBondLengthsDatabase(std::istream &input);
-
-    elementSet elements;
-};
-
-
-#endif /*PERIODENTAFEL_HPP_*/
Index: c/tesselation.cpp
===================================================================
--- src/tesselation.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,3863 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * tesselation.cpp
- *
- *  Created on: Aug 3, 2009
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include <fstream>
-#include <iomanip>
-
-#include "BoundaryPointSet.hpp"
-#include "BoundaryLineSet.hpp"
-#include "BoundaryTriangleSet.hpp"
-#include "BoundaryPolygonSet.hpp"
-#include "CandidateForTesselation.hpp"
-#include "CodePatterns/Assert.hpp"
-#include "CodePatterns/Info.hpp"
-#include "CodePatterns/IteratorAdaptors.hpp"
-#include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
-#include "Helpers/helpers.hpp"
-#include "IPointCloud.hpp"
-#include "LinearAlgebra/Exceptions.hpp"
-#include "LinearAlgebra/Line.hpp"
-#include "LinearAlgebra/Plane.hpp"
-#include "LinearAlgebra/Vector.hpp"
-#include "LinearAlgebra/vector_ops.hpp"
-#include "linkedcell.hpp"
-#include "PointCloudAdaptor.hpp"
-#include "tesselation.hpp"
-#include "tesselationhelpers.hpp"
-#include "TesselPoint.hpp"
-#include "triangleintersectionlist.hpp"
-
-class molecule;
-
-const char *TecplotSuffix=".dat";
-const char *Raster3DSuffix=".r3d";
-const char *VRMLSUffix=".wrl";
-
-const double ParallelEpsilon=1e-3;
-const double Tesselation::HULLEPSILON = 1e-9;
-
-/** Constructor of class Tesselation.
- */
-Tesselation::Tesselation() :
-  PointsOnBoundaryCount(0),
-  LinesOnBoundaryCount(0),
-  TrianglesOnBoundaryCount(0),
-  LastTriangle(NULL),
-  TriangleFilesWritten(0),
-  InternalPointer(PointsOnBoundary.begin())
-{
-  Info FunctionInfo(__func__);
-}
-;
-
-/** Destructor of class Tesselation.
- * We have to free all points, lines and triangles.
- */
-Tesselation::~Tesselation()
-{
-  Info FunctionInfo(__func__);
-  DoLog(0) && (Log() << Verbose(0) << "Free'ing TesselStruct ... " << endl);
-  for (TriangleMap::iterator runner = TrianglesOnBoundary.begin(); runner != TrianglesOnBoundary.end(); runner++) {
-    if (runner->second != NULL) {
-      delete (runner->second);
-      runner->second = NULL;
-    } else
-      DoeLog(1) && (eLog() << Verbose(1) << "The triangle " << runner->first << " has already been free'd." << endl);
-  }
-  DoLog(0) && (Log() << Verbose(0) << "This envelope was written to file " << TriangleFilesWritten << " times(s)." << endl);
-}
-
-/** Gueses first starting triangle of the convex envelope.
- * We guess the starting triangle by taking the smallest distance between two points and looking for a fitting third.
- * \param *out output stream for debugging
- * \param PointsOnBoundary set of boundary points defining the convex envelope of the cluster
- */
-void Tesselation::GuessStartingTriangle()
-{
-  Info FunctionInfo(__func__);
-  // 4b. create a starting triangle
-  // 4b1. create all distances
-  DistanceMultiMap DistanceMMap;
-  double distance, tmp;
-  Vector PlaneVector, TrialVector;
-  PointMap::iterator A, B, C; // three nodes of the first triangle
-  A = PointsOnBoundary.begin(); // the first may be chosen arbitrarily
-
-  // with A chosen, take each pair B,C and sort
-  if (A != PointsOnBoundary.end()) {
-    B = A;
-    B++;
-    for (; B != PointsOnBoundary.end(); B++) {
-      C = B;
-      C++;
-      for (; C != PointsOnBoundary.end(); C++) {
-        tmp = A->second->node->DistanceSquared(B->second->node->getPosition());
-        distance = tmp * tmp;
-        tmp = A->second->node->DistanceSquared(C->second->node->getPosition());
-        distance += tmp * tmp;
-        tmp = B->second->node->DistanceSquared(C->second->node->getPosition());
-        distance += tmp * tmp;
-        DistanceMMap.insert(DistanceMultiMapPair(distance, pair<PointMap::iterator, PointMap::iterator> (B, C)));
-      }
-    }
-  }
-  //    // listing distances
-  //    Log() << Verbose(1) << "Listing DistanceMMap:";
-  //    for(DistanceMultiMap::iterator runner = DistanceMMap.begin(); runner != DistanceMMap.end(); runner++) {
-  //      Log() << Verbose(0) << " " << runner->first << "(" << *runner->second.first->second << ", " << *runner->second.second->second << ")";
-  //    }
-  //    Log() << Verbose(0) << endl;
-  // 4b2. pick three baselines forming a triangle
-  // 1. we take from the smallest sum of squared distance as the base line BC (with peak A) onward as the triangle candidate
-  DistanceMultiMap::iterator baseline = DistanceMMap.begin();
-  for (; baseline != DistanceMMap.end(); baseline++) {
-    // we take from the smallest sum of squared distance as the base line BC (with peak A) onward as the triangle candidate
-    // 2. next, we have to check whether all points reside on only one side of the triangle
-    // 3. construct plane vector
-    PlaneVector = Plane(A->second->node->getPosition(),
-                        baseline->second.first->second->node->getPosition(),
-                        baseline->second.second->second->node->getPosition()).getNormal();
-    DoLog(2) && (Log() << Verbose(2) << "Plane vector of candidate triangle is " << PlaneVector << endl);
-    // 4. loop over all points
-    double sign = 0.;
-    PointMap::iterator checker = PointsOnBoundary.begin();
-    for (; checker != PointsOnBoundary.end(); checker++) {
-      // (neglecting A,B,C)
-      if ((checker == A) || (checker == baseline->second.first) || (checker == baseline->second.second))
-        continue;
-      // 4a. project onto plane vector
-      TrialVector = (checker->second->node->getPosition() - A->second->node->getPosition());
-      distance = TrialVector.ScalarProduct(PlaneVector);
-      if (fabs(distance) < 1e-4) // we need to have a small epsilon around 0 which is still ok
-        continue;
-      DoLog(2) && (Log() << Verbose(2) << "Projection of " << checker->second->node->getName() << " yields distance of " << distance << "." << endl);
-      tmp = distance / fabs(distance);
-      // 4b. Any have different sign to than before? (i.e. would lie outside convex hull with this starting triangle)
-      if ((sign != 0) && (tmp != sign)) {
-        // 4c. If so, break 4. loop and continue with next candidate in 1. loop
-        DoLog(2) && (Log() << Verbose(2) << "Current candidates: " << A->second->node->getName() << "," << baseline->second.first->second->node->getName() << "," << baseline->second.second->second->node->getName() << " leaves " << checker->second->node->getName() << " outside the convex hull." << endl);
-        break;
-      } else { // note the sign for later
-        DoLog(2) && (Log() << Verbose(2) << "Current candidates: " << A->second->node->getName() << "," << baseline->second.first->second->node->getName() << "," << baseline->second.second->second->node->getName() << " leave " << checker->second->node->getName() << " inside the convex hull." << endl);
-        sign = tmp;
-      }
-      // 4d. Check whether the point is inside the triangle (check distance to each node
-      tmp = checker->second->node->DistanceSquared(A->second->node->getPosition());
-      int innerpoint = 0;
-      if ((tmp < A->second->node->DistanceSquared(baseline->second.first->second->node->getPosition())) && (tmp < A->second->node->DistanceSquared(baseline->second.second->second->node->getPosition())))
-        innerpoint++;
-      tmp = checker->second->node->DistanceSquared(baseline->second.first->second->node->getPosition());
-      if ((tmp < baseline->second.first->second->node->DistanceSquared(A->second->node->getPosition())) && (tmp < baseline->second.first->second->node->DistanceSquared(baseline->second.second->second->node->getPosition())))
-        innerpoint++;
-      tmp = checker->second->node->DistanceSquared(baseline->second.second->second->node->getPosition());
-      if ((tmp < baseline->second.second->second->node->DistanceSquared(baseline->second.first->second->node->getPosition())) && (tmp < baseline->second.second->second->node->DistanceSquared(A->second->node->getPosition())))
-        innerpoint++;
-      // 4e. If so, break 4. loop and continue with next candidate in 1. loop
-      if (innerpoint == 3)
-        break;
-    }
-    // 5. come this far, all on same side? Then break 1. loop and construct triangle
-    if (checker == PointsOnBoundary.end()) {
-      DoLog(2) && (Log() << Verbose(2) << "Looks like we have a candidate!" << endl);
-      break;
-    }
-  }
-  if (baseline != DistanceMMap.end()) {
-    BPS[0] = baseline->second.first->second;
-    BPS[1] = baseline->second.second->second;
-    BLS[0] = new class BoundaryLineSet(BPS, LinesOnBoundaryCount);
-    BPS[0] = A->second;
-    BPS[1] = baseline->second.second->second;
-    BLS[1] = new class BoundaryLineSet(BPS, LinesOnBoundaryCount);
-    BPS[0] = baseline->second.first->second;
-    BPS[1] = A->second;
-    BLS[2] = new class BoundaryLineSet(BPS, LinesOnBoundaryCount);
-
-    // 4b3. insert created triangle
-    BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
-    TrianglesOnBoundary.insert(TrianglePair(TrianglesOnBoundaryCount, BTS));
-    TrianglesOnBoundaryCount++;
-    for (int i = 0; i < NDIM; i++) {
-      LinesOnBoundary.insert(LinePair(LinesOnBoundaryCount, BTS->lines[i]));
-      LinesOnBoundaryCount++;
-    }
-
-    DoLog(1) && (Log() << Verbose(1) << "Starting triangle is " << *BTS << "." << endl);
-  } else {
-    DoeLog(0) && (eLog() << Verbose(0) << "No starting triangle found." << endl);
-  }
-}
-;
-
-/** Tesselates the convex envelope of a cluster from a single starting triangle.
- * The starting triangle is made out of three baselines. Each line in the final tesselated cluster may belong to at most
- * 2 triangles. Hence, we go through all current lines:
- * -# if the lines contains to only one triangle
- * -# We search all points in the boundary
- *    -# if the triangle is in forward direction of the baseline (at most 90 degrees angle between vector orthogonal to
- *       baseline in triangle plane pointing out of the triangle and normal vector of new triangle)
- *    -# if the triangle with the baseline and the current point has the smallest of angles (comparison between normal vectors)
- *    -# then we have a new triangle, whose baselines we again add (or increase their TriangleCount)
- * \param *out output stream for debugging
- * \param *configuration for IsAngstroem
- * \param *cloud cluster of points
- */
-void Tesselation::TesselateOnBoundary(IPointCloud & cloud)
-{
-  Info FunctionInfo(__func__);
-  bool flag;
-  PointMap::iterator winner;
-  class BoundaryPointSet *peak = NULL;
-  double SmallestAngle, TempAngle;
-  Vector NormalVector, VirtualNormalVector, CenterVector, TempVector, helper, PropagationVector, *Center = NULL;
-  LineMap::iterator LineChecker[2];
-
-  Center = cloud.GetCenter();
-  // create a first tesselation with the given BoundaryPoints
-  do {
-    flag = false;
-    for (LineMap::iterator baseline = LinesOnBoundary.begin(); baseline != LinesOnBoundary.end(); baseline++)
-      if (baseline->second->triangles.size() == 1) {
-        // 5a. go through each boundary point if not _both_ edges between either endpoint of the current line and this point exist (and belong to 2 triangles)
-        SmallestAngle = M_PI;
-
-        // get peak point with respect to this base line's only triangle
-        BTS = baseline->second->triangles.begin()->second; // there is only one triangle so far
-        DoLog(0) && (Log() << Verbose(0) << "Current baseline is between " << *(baseline->second) << "." << endl);
-        for (int i = 0; i < 3; i++)
-          if ((BTS->endpoints[i] != baseline->second->endpoints[0]) && (BTS->endpoints[i] != baseline->second->endpoints[1]))
-            peak = BTS->endpoints[i];
-        DoLog(1) && (Log() << Verbose(1) << " and has peak " << *peak << "." << endl);
-
-        // prepare some auxiliary vectors
-        Vector BaseLineCenter, BaseLine;
-        BaseLineCenter = 0.5 * ((baseline->second->endpoints[0]->node->getPosition()) +
-                                (baseline->second->endpoints[1]->node->getPosition()));
-        BaseLine = (baseline->second->endpoints[0]->node->getPosition()) - (baseline->second->endpoints[1]->node->getPosition());
-
-        // offset to center of triangle
-        CenterVector.Zero();
-        for (int i = 0; i < 3; i++)
-          CenterVector += BTS->getEndpoint(i);
-        CenterVector.Scale(1. / 3.);
-        DoLog(2) && (Log() << Verbose(2) << "CenterVector of base triangle is " << CenterVector << endl);
-
-        // normal vector of triangle
-        NormalVector = (*Center) - CenterVector;
-        BTS->GetNormalVector(NormalVector);
-        NormalVector = BTS->NormalVector;
-        DoLog(2) && (Log() << Verbose(2) << "NormalVector of base triangle is " << NormalVector << endl);
-
-        // vector in propagation direction (out of triangle)
-        // project center vector onto triangle plane (points from intersection plane-NormalVector to plane-CenterVector intersection)
-        PropagationVector = Plane(BaseLine, NormalVector,0).getNormal();
-        TempVector = CenterVector - (baseline->second->endpoints[0]->node->getPosition()); // TempVector is vector on triangle plane pointing from one baseline egde towards center!
-        //Log() << Verbose(0) << "Projection of propagation onto temp: " << PropagationVector.Projection(&TempVector) << "." << endl;
-        if (PropagationVector.ScalarProduct(TempVector) > 0) // make sure normal propagation vector points outward from baseline
-          PropagationVector.Scale(-1.);
-        DoLog(2) && (Log() << Verbose(2) << "PropagationVector of base triangle is " << PropagationVector << endl);
-        winner = PointsOnBoundary.end();
-
-        // loop over all points and calculate angle between normal vector of new and present triangle
-        for (PointMap::iterator target = PointsOnBoundary.begin(); target != PointsOnBoundary.end(); target++) {
-          if ((target->second != baseline->second->endpoints[0]) && (target->second != baseline->second->endpoints[1])) { // don't take the same endpoints
-            DoLog(1) && (Log() << Verbose(1) << "Target point is " << *(target->second) << ":" << endl);
-
-            // first check direction, so that triangles don't intersect
-            VirtualNormalVector = (target->second->node->getPosition()) - BaseLineCenter;
-            VirtualNormalVector.ProjectOntoPlane(NormalVector);
-            TempAngle = VirtualNormalVector.Angle(PropagationVector);
-            DoLog(2) && (Log() << Verbose(2) << "VirtualNormalVector is " << VirtualNormalVector << " and PropagationVector is " << PropagationVector << "." << endl);
-            if (TempAngle > (M_PI / 2.)) { // no bends bigger than Pi/2 (90 degrees)
-              DoLog(2) && (Log() << Verbose(2) << "Angle on triangle plane between propagation direction and base line to " << *(target->second) << " is " << TempAngle << ", bad direction!" << endl);
-              continue;
-            } else
-              DoLog(2) && (Log() << Verbose(2) << "Angle on triangle plane between propagation direction and base line to " << *(target->second) << " is " << TempAngle << ", good direction!" << endl);
-
-            // check first and second endpoint (if any connecting line goes to target has at least not more than 1 triangle)
-            LineChecker[0] = baseline->second->endpoints[0]->lines.find(target->first);
-            LineChecker[1] = baseline->second->endpoints[1]->lines.find(target->first);
-            if (((LineChecker[0] != baseline->second->endpoints[0]->lines.end()) && (LineChecker[0]->second->triangles.size() == 2))) {
-              DoLog(2) && (Log() << Verbose(2) << *(baseline->second->endpoints[0]) << " has line " << *(LineChecker[0]->second) << " to " << *(target->second) << " as endpoint with " << LineChecker[0]->second->triangles.size() << " triangles." << endl);
-              continue;
-            }
-            if (((LineChecker[1] != baseline->second->endpoints[1]->lines.end()) && (LineChecker[1]->second->triangles.size() == 2))) {
-              DoLog(2) && (Log() << Verbose(2) << *(baseline->second->endpoints[1]) << " has line " << *(LineChecker[1]->second) << " to " << *(target->second) << " as endpoint with " << LineChecker[1]->second->triangles.size() << " triangles." << endl);
-              continue;
-            }
-
-            // check whether the envisaged triangle does not already exist (if both lines exist and have same endpoint)
-            if ((((LineChecker[0] != baseline->second->endpoints[0]->lines.end()) && (LineChecker[1] != baseline->second->endpoints[1]->lines.end()) && (GetCommonEndpoint(LineChecker[0]->second, LineChecker[1]->second) == peak)))) {
-              DoLog(4) && (Log() << Verbose(4) << "Current target is peak!" << endl);
-              continue;
-            }
-
-            // check for linear dependence
-            TempVector = (baseline->second->endpoints[0]->node->getPosition()) - (target->second->node->getPosition());
-            helper = (baseline->second->endpoints[1]->node->getPosition()) - (target->second->node->getPosition());
-            helper.ProjectOntoPlane(TempVector);
-            if (fabs(helper.NormSquared()) < MYEPSILON) {
-              DoLog(2) && (Log() << Verbose(2) << "Chosen set of vectors is linear dependent." << endl);
-              continue;
-            }
-
-            // in case NOT both were found, create virtually this triangle, get its normal vector, calculate angle
-            flag = true;
-            VirtualNormalVector = Plane((baseline->second->endpoints[0]->node->getPosition()),
-                                        (baseline->second->endpoints[1]->node->getPosition()),
-                                        (target->second->node->getPosition())).getNormal();
-            TempVector = (1./3.) * ((baseline->second->endpoints[0]->node->getPosition()) +
-                                    (baseline->second->endpoints[1]->node->getPosition()) +
-                                    (target->second->node->getPosition()));
-            TempVector -= (*Center);
-            // make it always point outward
-            if (VirtualNormalVector.ScalarProduct(TempVector) < 0)
-              VirtualNormalVector.Scale(-1.);
-            // calculate angle
-            TempAngle = NormalVector.Angle(VirtualNormalVector);
-            DoLog(2) && (Log() << Verbose(2) << "NormalVector is " << VirtualNormalVector << " and the angle is " << TempAngle << "." << endl);
-            if ((SmallestAngle - TempAngle) > MYEPSILON) { // set to new possible winner
-              SmallestAngle = TempAngle;
-              winner = target;
-              DoLog(2) && (Log() << Verbose(2) << "New winner " << *winner->second->node << " due to smaller angle between normal vectors." << endl);
-            } else if (fabs(SmallestAngle - TempAngle) < MYEPSILON) { // check the angle to propagation, both possible targets are in one plane! (their normals have same angle)
-              // hence, check the angles to some normal direction from our base line but in this common plane of both targets...
-              helper = (target->second->node->getPosition()) - BaseLineCenter;
-              helper.ProjectOntoPlane(BaseLine);
-              // ...the one with the smaller angle is the better candidate
-              TempVector = (target->second->node->getPosition()) - BaseLineCenter;
-              TempVector.ProjectOntoPlane(VirtualNormalVector);
-              TempAngle = TempVector.Angle(helper);
-              TempVector = (winner->second->node->getPosition()) - BaseLineCenter;
-              TempVector.ProjectOntoPlane(VirtualNormalVector);
-              if (TempAngle < TempVector.Angle(helper)) {
-                TempAngle = NormalVector.Angle(VirtualNormalVector);
-                SmallestAngle = TempAngle;
-                winner = target;
-                DoLog(2) && (Log() << Verbose(2) << "New winner " << *winner->second->node << " due to smaller angle " << TempAngle << " to propagation direction." << endl);
-              } else
-                DoLog(2) && (Log() << Verbose(2) << "Keeping old winner " << *winner->second->node << " due to smaller angle to propagation direction." << endl);
-            } else
-              DoLog(2) && (Log() << Verbose(2) << "Keeping old winner " << *winner->second->node << " due to smaller angle between normal vectors." << endl);
-          }
-        } // end of loop over all boundary points
-
-        // 5b. The point of the above whose triangle has the greatest angle with the triangle the current line belongs to (it only belongs to one, remember!): New triangle
-        if (winner != PointsOnBoundary.end()) {
-          DoLog(0) && (Log() << Verbose(0) << "Winning target point is " << *(winner->second) << " with angle " << SmallestAngle << "." << endl);
-          // create the lins of not yet present
-          BLS[0] = baseline->second;
-          // 5c. add lines to the line set if those were new (not yet part of a triangle), delete lines that belong to two triangles)
-          LineChecker[0] = baseline->second->endpoints[0]->lines.find(winner->first);
-          LineChecker[1] = baseline->second->endpoints[1]->lines.find(winner->first);
-          if (LineChecker[0] == baseline->second->endpoints[0]->lines.end()) { // create
-            BPS[0] = baseline->second->endpoints[0];
-            BPS[1] = winner->second;
-            BLS[1] = new class BoundaryLineSet(BPS, LinesOnBoundaryCount);
-            LinesOnBoundary.insert(LinePair(LinesOnBoundaryCount, BLS[1]));
-            LinesOnBoundaryCount++;
-          } else
-            BLS[1] = LineChecker[0]->second;
-          if (LineChecker[1] == baseline->second->endpoints[1]->lines.end()) { // create
-            BPS[0] = baseline->second->endpoints[1];
-            BPS[1] = winner->second;
-            BLS[2] = new class BoundaryLineSet(BPS, LinesOnBoundaryCount);
-            LinesOnBoundary.insert(LinePair(LinesOnBoundaryCount, BLS[2]));
-            LinesOnBoundaryCount++;
-          } else
-            BLS[2] = LineChecker[1]->second;
-          BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
-          BTS->GetCenter(helper);
-          helper -= (*Center);
-          helper *= -1;
-          BTS->GetNormalVector(helper);
-          TrianglesOnBoundary.insert(TrianglePair(TrianglesOnBoundaryCount, BTS));
-          TrianglesOnBoundaryCount++;
-        } else {
-          DoeLog(2) && (eLog() << Verbose(2) << "I could not determine a winner for this baseline " << *(baseline->second) << "." << endl);
-        }
-
-        // 5d. If the set of lines is not yet empty, go to 5. and continue
-      } else
-        DoLog(0) && (Log() << Verbose(0) << "Baseline candidate " << *(baseline->second) << " has a triangle count of " << baseline->second->triangles.size() << "." << endl);
-  } while (flag);
-
-  // exit
-  delete (Center);
-}
-;
-
-/** Inserts all points outside of the tesselated surface into it by adding new triangles.
- * \param *out output stream for debugging
- * \param *cloud cluster of points
- * \param *LC LinkedCell structure to find nearest point quickly
- * \return true - all straddling points insert, false - something went wrong
- */
-bool Tesselation::InsertStraddlingPoints(IPointCloud & cloud, const LinkedCell *LC)
-{
-  Info FunctionInfo(__func__);
-  Vector Intersection, Normal;
-  TesselPoint *Walker = NULL;
-  Vector *Center = cloud.GetCenter();
-  TriangleList *triangles = NULL;
-  bool AddFlag = false;
-  LinkedCell *BoundaryPoints = NULL;
-  bool SuccessFlag = true;
-
-  cloud.GoToFirst();
-  PointCloudAdaptor< Tesselation, MapValueIterator<Tesselation::iterator> > newcloud(this, cloud.GetName());
-  BoundaryPoints = new LinkedCell(newcloud, 5.);
-  while (!cloud.IsEnd()) { // we only have to go once through all points, as boundary can become only bigger
-    if (AddFlag) {
-      delete (BoundaryPoints);
-      BoundaryPoints = new LinkedCell(newcloud, 5.);
-      AddFlag = false;
-    }
-    Walker = cloud.GetPoint();
-    DoLog(0) && (Log() << Verbose(0) << "Current point is " << *Walker << "." << endl);
-    // get the next triangle
-    triangles = FindClosestTrianglesToVector(Walker->getPosition(), BoundaryPoints);
-    if (triangles != NULL)
-      BTS = triangles->front();
-    else
-      BTS = NULL;
-    delete triangles;
-    if ((BTS == NULL) || (BTS->ContainsBoundaryPoint(Walker))) {
-      DoLog(0) && (Log() << Verbose(0) << "No triangles found, probably a tesselation point itself." << endl);
-      cloud.GoToNext();
-      continue;
-    } else {
-    }
-    DoLog(0) && (Log() << Verbose(0) << "Closest triangle is " << *BTS << "." << endl);
-    // get the intersection point
-    if (BTS->GetIntersectionInsideTriangle(*Center, Walker->getPosition(), Intersection)) {
-      DoLog(0) && (Log() << Verbose(0) << "We have an intersection at " << Intersection << "." << endl);
-      // we have the intersection, check whether in- or outside of boundary
-      if ((Center->DistanceSquared(Walker->getPosition()) - Center->DistanceSquared(Intersection)) < -MYEPSILON) {
-        // inside, next!
-        DoLog(0) && (Log() << Verbose(0) << *Walker << " is inside wrt triangle " << *BTS << "." << endl);
-      } else {
-        // outside!
-        DoLog(0) && (Log() << Verbose(0) << *Walker << " is outside wrt triangle " << *BTS << "." << endl);
-        class BoundaryLineSet *OldLines[3], *NewLines[3];
-        class BoundaryPointSet *OldPoints[3], *NewPoint;
-        // store the three old lines and old points
-        for (int i = 0; i < 3; i++) {
-          OldLines[i] = BTS->lines[i];
-          OldPoints[i] = BTS->endpoints[i];
-        }
-        Normal = BTS->NormalVector;
-        // add Walker to boundary points
-        DoLog(0) && (Log() << Verbose(0) << "Adding " << *Walker << " to BoundaryPoints." << endl);
-        AddFlag = true;
-        if (AddBoundaryPoint(Walker, 0))
-          NewPoint = BPS[0];
-        else
-          continue;
-        // remove triangle
-        DoLog(0) && (Log() << Verbose(0) << "Erasing triangle " << *BTS << "." << endl);
-        TrianglesOnBoundary.erase(BTS->Nr);
-        delete (BTS);
-        // create three new boundary lines
-        for (int i = 0; i < 3; i++) {
-          BPS[0] = NewPoint;
-          BPS[1] = OldPoints[i];
-          NewLines[i] = new class BoundaryLineSet(BPS, LinesOnBoundaryCount);
-          DoLog(1) && (Log() << Verbose(1) << "Creating new line " << *NewLines[i] << "." << endl);
-          LinesOnBoundary.insert(LinePair(LinesOnBoundaryCount, NewLines[i])); // no need for check for unique insertion as BPS[0] is definitely a new one
-          LinesOnBoundaryCount++;
-        }
-        // create three new triangle with new point
-        for (int i = 0; i < 3; i++) { // find all baselines
-          BLS[0] = OldLines[i];
-          int n = 1;
-          for (int j = 0; j < 3; j++) {
-            if (NewLines[j]->IsConnectedTo(BLS[0])) {
-              if (n > 2) {
-                DoeLog(2) && (eLog() << Verbose(2) << BLS[0] << " connects to all of the new lines?!" << endl);
-                return false;
-              } else
-                BLS[n++] = NewLines[j];
-            }
-          }
-          // create the triangle
-          BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
-          Normal.Scale(-1.);
-          BTS->GetNormalVector(Normal);
-          Normal.Scale(-1.);
-          DoLog(0) && (Log() << Verbose(0) << "Created new triangle " << *BTS << "." << endl);
-          TrianglesOnBoundary.insert(TrianglePair(TrianglesOnBoundaryCount, BTS));
-          TrianglesOnBoundaryCount++;
-        }
-      }
-    } else { // something is wrong with FindClosestTriangleToPoint!
-      DoeLog(1) && (eLog() << Verbose(1) << "The closest triangle did not produce an intersection!" << endl);
-      SuccessFlag = false;
-      break;
-    }
-    cloud.GoToNext();
-  }
-
-  // exit
-  delete (Center);
-  delete (BoundaryPoints);
-  return SuccessFlag;
-}
-;
-
-/** Adds a point to the tesselation::PointsOnBoundary list.
- * \param *Walker point to add
- * \param n TesselStruct::BPS index to put pointer into
- * \return true - new point was added, false - point already present
- */
-bool Tesselation::AddBoundaryPoint(TesselPoint * Walker, const int n)
-{
-  Info FunctionInfo(__func__);
-  PointTestPair InsertUnique;
-  BPS[n] = new class BoundaryPointSet(Walker);
-  InsertUnique = PointsOnBoundary.insert(PointPair(Walker->getNr(), BPS[n]));
-  if (InsertUnique.second) { // if new point was not present before, increase counter
-    PointsOnBoundaryCount++;
-    return true;
-  } else {
-    delete (BPS[n]);
-    BPS[n] = InsertUnique.first->second;
-    return false;
-  }
-}
-;
-
-/** Adds point to Tesselation::PointsOnBoundary if not yet present.
- * Tesselation::TPS is set to either this new BoundaryPointSet or to the existing one of not unique.
- * @param Candidate point to add
- * @param n index for this point in Tesselation::TPS array
- */
-void Tesselation::AddTesselationPoint(TesselPoint* Candidate, const int n)
-{
-  Info FunctionInfo(__func__);
-  PointTestPair InsertUnique;
-  TPS[n] = new class BoundaryPointSet(Candidate);
-  InsertUnique = PointsOnBoundary.insert(PointPair(Candidate->getNr(), TPS[n]));
-  if (InsertUnique.second) { // if new point was not present before, increase counter
-    PointsOnBoundaryCount++;
-  } else {
-    delete TPS[n];
-    DoLog(0) && (Log() << Verbose(0) << "Node " << *((InsertUnique.first)->second->node) << " is already present in PointsOnBoundary." << endl);
-    TPS[n] = (InsertUnique.first)->second;
-  }
-}
-;
-
-/** Sets point to a present Tesselation::PointsOnBoundary.
- * Tesselation::TPS is set to the existing one or NULL if not found.
- * @param Candidate point to set to
- * @param n index for this point in Tesselation::TPS array
- */
-void Tesselation::SetTesselationPoint(TesselPoint* Candidate, const int n) const
-{
-  Info FunctionInfo(__func__);
-  PointMap::const_iterator FindPoint = PointsOnBoundary.find(Candidate->getNr());
-  if (FindPoint != PointsOnBoundary.end())
-    TPS[n] = FindPoint->second;
-  else
-    TPS[n] = NULL;
-}
-;
-
-/** Function tries to add line from current Points in BPS to BoundaryLineSet.
- * If successful it raises the line count and inserts the new line into the BLS,
- * if unsuccessful, it writes the line which had been present into the BLS, deleting the new constructed one.
- * @param *OptCenter desired OptCenter if there are more than one candidate line
- * @param *candidate third point of the triangle to be, for checking between multiple open line candidates
- * @param *a first endpoint
- * @param *b second endpoint
- * @param n index of Tesselation::BLS giving the line with both endpoints
- */
-void Tesselation::AddTesselationLine(const Vector * const OptCenter, const BoundaryPointSet * const candidate, class BoundaryPointSet *a, class BoundaryPointSet *b, const int n)
-{
-  bool insertNewLine = true;
-  LineMap::iterator FindLine = a->lines.find(b->node->getNr());
-  BoundaryLineSet *WinningLine = NULL;
-  if (FindLine != a->lines.end()) {
-    DoLog(1) && (Log() << Verbose(1) << "INFO: There is at least one line between " << *a << " and " << *b << ": " << *(FindLine->second) << "." << endl);
-
-    pair<LineMap::iterator, LineMap::iterator> FindPair;
-    FindPair = a->lines.equal_range(b->node->getNr());
-
-    for (FindLine = FindPair.first; (FindLine != FindPair.second) && (insertNewLine); FindLine++) {
-      DoLog(1) && (Log() << Verbose(1) << "INFO: Checking line " << *(FindLine->second) << " ..." << endl);
-      // If there is a line with less than two attached triangles, we don't need a new line.
-      if (FindLine->second->triangles.size() == 1) {
-        CandidateMap::iterator Finder = OpenLines.find(FindLine->second);
-        if (!Finder->second->pointlist.empty())
-          DoLog(1) && (Log() << Verbose(1) << "INFO: line " << *(FindLine->second) << " is open with candidate " << **(Finder->second->pointlist.begin()) << "." << endl);
-        else
-          DoLog(1) && (Log() << Verbose(1) << "INFO: line " << *(FindLine->second) << " is open with no candidate." << endl);
-        // get open line
-        for (TesselPointList::const_iterator CandidateChecker = Finder->second->pointlist.begin(); CandidateChecker != Finder->second->pointlist.end(); ++CandidateChecker) {
-          if ((*(CandidateChecker) == candidate->node) && (OptCenter == NULL || OptCenter->DistanceSquared(Finder->second->OptCenter) < MYEPSILON )) { // stop searching if candidate matches
-            DoLog(1) && (Log() << Verbose(1) << "ACCEPT: Candidate " << *(*CandidateChecker) << " has the right center " << Finder->second->OptCenter << "." << endl);
-            insertNewLine = false;
-            WinningLine = FindLine->second;
-            break;
-          } else {
-            DoLog(1) && (Log() << Verbose(1) << "REJECT: Candidate " << *(*CandidateChecker) << "'s center " << Finder->second->OptCenter << " does not match desired on " << *OptCenter << "." << endl);
-          }
-        }
-      }
-    }
-  }
-
-  if (insertNewLine) {
-    AddNewTesselationTriangleLine(a, b, n);
-  } else {
-    AddExistingTesselationTriangleLine(WinningLine, n);
-  }
-}
-;
-
-/**
- * Adds lines from each of the current points in the BPS to BoundaryLineSet.
- * Raises the line count and inserts the new line into the BLS.
- *
- * @param *a first endpoint
- * @param *b second endpoint
- * @param n index of Tesselation::BLS giving the line with both endpoints
- */
-void Tesselation::AddNewTesselationTriangleLine(class BoundaryPointSet *a, class BoundaryPointSet *b, const int n)
-{
-  Info FunctionInfo(__func__);
-  DoLog(0) && (Log() << Verbose(0) << "Adding open line [" << LinesOnBoundaryCount << "|" << *(a->node) << " and " << *(b->node) << "." << endl);
-  BPS[0] = a;
-  BPS[1] = b;
-  BLS[n] = new class BoundaryLineSet(BPS, LinesOnBoundaryCount); // this also adds the line to the local maps
-  // add line to global map
-  LinesOnBoundary.insert(LinePair(LinesOnBoundaryCount, BLS[n]));
-  // increase counter
-  LinesOnBoundaryCount++;
-  // also add to open lines
-  CandidateForTesselation *CFT = new CandidateForTesselation(BLS[n]);
-  OpenLines.insert(pair<BoundaryLineSet *, CandidateForTesselation *> (BLS[n], CFT));
-}
-;
-
-/** Uses an existing line for a new triangle.
- * Sets Tesselation::BLS[\a n] and removes the lines from Tesselation::OpenLines.
- * \param *FindLine the line to add
- * \param n index of the line to set in Tesselation::BLS
- */
-void Tesselation::AddExistingTesselationTriangleLine(class BoundaryLineSet *Line, int n)
-{
-  Info FunctionInfo(__func__);
-  DoLog(0) && (Log() << Verbose(0) << "Using existing line " << *Line << endl);
-
-  // set endpoints and line
-  BPS[0] = Line->endpoints[0];
-  BPS[1] = Line->endpoints[1];
-  BLS[n] = Line;
-  // remove existing line from OpenLines
-  CandidateMap::iterator CandidateLine = OpenLines.find(BLS[n]);
-  if (CandidateLine != OpenLines.end()) {
-    DoLog(1) && (Log() << Verbose(1) << " Removing line from OpenLines." << endl);
-    delete (CandidateLine->second);
-    OpenLines.erase(CandidateLine);
-  } else {
-    DoeLog(1) && (eLog() << Verbose(1) << "Line exists and is attached to less than two triangles, but not in OpenLines!" << endl);
-  }
-}
-;
-
-/** Function adds triangle to global list.
- * Furthermore, the triangle receives the next free id and id counter \a TrianglesOnBoundaryCount is increased.
- */
-void Tesselation::AddTesselationTriangle()
-{
-  Info FunctionInfo(__func__);
-  DoLog(1) && (Log() << Verbose(1) << "Adding triangle to global TrianglesOnBoundary map." << endl);
-
-  // add triangle to global map
-  TrianglesOnBoundary.insert(TrianglePair(TrianglesOnBoundaryCount, BTS));
-  TrianglesOnBoundaryCount++;
-
-  // set as last new triangle
-  LastTriangle = BTS;
-
-  // NOTE: add triangle to local maps is done in constructor of BoundaryTriangleSet
-}
-;
-
-/** Function adds triangle to global list.
- * Furthermore, the triangle number is set to \a Nr.
- * \param getNr() triangle number
- */
-void Tesselation::AddTesselationTriangle(const int nr)
-{
-  Info FunctionInfo(__func__);
-  DoLog(0) && (Log() << Verbose(0) << "Adding triangle to global TrianglesOnBoundary map." << endl);
-
-  // add triangle to global map
-  TrianglesOnBoundary.insert(TrianglePair(nr, BTS));
-
-  // set as last new triangle
-  LastTriangle = BTS;
-
-  // NOTE: add triangle to local maps is done in constructor of BoundaryTriangleSet
-}
-;
-
-/** Removes a triangle from the tesselation.
- * Removes itself from the TriangleMap's of its lines, calls for them RemoveTriangleLine() if they are no more connected.
- * Removes itself from memory.
- * \param *triangle to remove
- */
-void Tesselation::RemoveTesselationTriangle(class BoundaryTriangleSet *triangle)
-{
-  Info FunctionInfo(__func__);
-  if (triangle == NULL)
-    return;
-  for (int i = 0; i < 3; i++) {
-    if (triangle->lines[i] != NULL) {
-      DoLog(0) && (Log() << Verbose(0) << "Removing triangle Nr." << triangle->Nr << " in line " << *triangle->lines[i] << "." << endl);
-      triangle->lines[i]->triangles.erase(triangle->Nr);
-      if (triangle->lines[i]->triangles.empty()) {
-        DoLog(0) && (Log() << Verbose(0) << *triangle->lines[i] << " is no more attached to any triangle, erasing." << endl);
-        RemoveTesselationLine(triangle->lines[i]);
-      } else {
-        DoLog(0) && (Log() << Verbose(0) << *triangle->lines[i] << " is still attached to another triangle: " << endl);
-        OpenLines.insert(pair<BoundaryLineSet *, CandidateForTesselation *> (triangle->lines[i], NULL));
-        for (TriangleMap::iterator TriangleRunner = triangle->lines[i]->triangles.begin(); TriangleRunner != triangle->lines[i]->triangles.end(); TriangleRunner++)
-          DoLog(0) && (Log() << Verbose(0) << "\t[" << (TriangleRunner->second)->Nr << "|" << *((TriangleRunner->second)->endpoints[0]) << ", " << *((TriangleRunner->second)->endpoints[1]) << ", " << *((TriangleRunner->second)->endpoints[2]) << "] \t");
-        DoLog(0) && (Log() << Verbose(0) << endl);
-        //        for (int j=0;j<2;j++) {
-        //          Log() << Verbose(0) << "Lines of endpoint " << *(triangle->lines[i]->endpoints[j]) << ": ";
-        //          for(LineMap::iterator LineRunner = triangle->lines[i]->endpoints[j]->lines.begin(); LineRunner != triangle->lines[i]->endpoints[j]->lines.end(); LineRunner++)
-        //            Log() << Verbose(0) << "[" << *(LineRunner->second) << "] \t";
-        //          Log() << Verbose(0) << endl;
-        //        }
-      }
-      triangle->lines[i] = NULL; // free'd or not: disconnect
-    } else
-      DoeLog(1) && (eLog() << Verbose(1) << "This line " << i << " has already been free'd." << endl);
-  }
-
-  if (TrianglesOnBoundary.erase(triangle->Nr))
-    DoLog(0) && (Log() << Verbose(0) << "Removing triangle Nr. " << triangle->Nr << "." << endl);
-  delete (triangle);
-}
-;
-
-/** Removes a line from the tesselation.
- * Removes itself from each endpoints' LineMap, then removes itself from global LinesOnBoundary list and free's the line.
- * \param *line line to remove
- */
-void Tesselation::RemoveTesselationLine(class BoundaryLineSet *line)
-{
-  Info FunctionInfo(__func__);
-  int Numbers[2];
-
-  if (line == NULL)
-    return;
-  // get other endpoint number for finding copies of same line
-  if (line->endpoints[1] != NULL)
-    Numbers[0] = line->endpoints[1]->Nr;
-  else
-    Numbers[0] = -1;
-  if (line->endpoints[0] != NULL)
-    Numbers[1] = line->endpoints[0]->Nr;
-  else
-    Numbers[1] = -1;
-
-  for (int i = 0; i < 2; i++) {
-    if (line->endpoints[i] != NULL) {
-      if (Numbers[i] != -1) { // as there may be multiple lines with same endpoints, we have to go through each and find in the endpoint's line list this line set
-        pair<LineMap::iterator, LineMap::iterator> erasor = line->endpoints[i]->lines.equal_range(Numbers[i]);
-        for (LineMap::iterator Runner = erasor.first; Runner != erasor.second; Runner++)
-          if ((*Runner).second == line) {
-            DoLog(0) && (Log() << Verbose(0) << "Removing Line Nr. " << line->Nr << " in boundary point " << *line->endpoints[i] << "." << endl);
-            line->endpoints[i]->lines.erase(Runner);
-            break;
-          }
-      } else { // there's just a single line left
-        if (line->endpoints[i]->lines.erase(line->Nr))
-          DoLog(0) && (Log() << Verbose(0) << "Removing Line Nr. " << line->Nr << " in boundary point " << *line->endpoints[i] << "." << endl);
-      }
-      if (line->endpoints[i]->lines.empty()) {
-        DoLog(0) && (Log() << Verbose(0) << *line->endpoints[i] << " has no more lines it's attached to, erasing." << endl);
-        RemoveTesselationPoint(line->endpoints[i]);
-      } else {
-        DoLog(0) && (Log() << Verbose(0) << *line->endpoints[i] << " has still lines it's attached to: ");
-        for (LineMap::iterator LineRunner = line->endpoints[i]->lines.begin(); LineRunner != line->endpoints[i]->lines.end(); LineRunner++)
-          DoLog(0) && (Log() << Verbose(0) << "[" << *(LineRunner->second) << "] \t");
-        DoLog(0) && (Log() << Verbose(0) << endl);
-      }
-      line->endpoints[i] = NULL; // free'd or not: disconnect
-    } else
-      DoeLog(1) && (eLog() << Verbose(1) << "Endpoint " << i << " has already been free'd." << endl);
-  }
-  if (!line->triangles.empty())
-    DoeLog(2) && (eLog() << Verbose(2) << "Memory Leak! I " << *line << " am still connected to some triangles." << endl);
-
-  if (LinesOnBoundary.erase(line->Nr))
-    DoLog(0) && (Log() << Verbose(0) << "Removing line Nr. " << line->Nr << "." << endl);
-  delete (line);
-}
-;
-
-/** Removes a point from the tesselation.
- * Checks whether there are still lines connected, removes from global PointsOnBoundary list, then free's the point.
- * \note If a point should be removed, while keep the tesselated surface intact (i.e. closed), use RemovePointFromTesselatedSurface()
- * \param *point point to remove
- */
-void Tesselation::RemoveTesselationPoint(class BoundaryPointSet *point)
-{
-  Info FunctionInfo(__func__);
-  if (point == NULL)
-    return;
-  if (PointsOnBoundary.erase(point->Nr))
-    DoLog(0) && (Log() << Verbose(0) << "Removing point Nr. " << point->Nr << "." << endl);
-  delete (point);
-}
-;
-
-/** Checks validity of a given sphere of a candidate line.
- * \sa CandidateForTesselation::CheckValidity(), which is more evolved.
- * We check CandidateForTesselation::OtherOptCenter
- * \param &CandidateLine contains other degenerated candidates which we have to subtract as well
- * \param RADIUS radius of sphere
- * \param *LC LinkedCell structure with other atoms
- * \return true - candidate triangle is degenerated, false - candidate triangle is not degenerated
- */
-bool Tesselation::CheckDegeneracy(CandidateForTesselation &CandidateLine, const double RADIUS, const LinkedCell *LC) const
-{
-  Info FunctionInfo(__func__);
-
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Checking whether sphere contains no others points ..." << endl);
-  bool flag = true;
-
-  DoLog(1) && (Log() << Verbose(1) << "Check by: draw sphere {" << CandidateLine.OtherOptCenter[0] << " " << CandidateLine.OtherOptCenter[1] << " " << CandidateLine.OtherOptCenter[2] << "} radius " << RADIUS << " resolution 30" << endl);
-  // get all points inside the sphere
-  TesselPointList *ListofPoints = LC->GetPointsInsideSphere(RADIUS, &CandidateLine.OtherOptCenter);
-
-  DoLog(1) && (Log() << Verbose(1) << "The following atoms are inside sphere at " << CandidateLine.OtherOptCenter << ":" << endl);
-  for (TesselPointList::const_iterator Runner = ListofPoints->begin(); Runner != ListofPoints->end(); ++Runner)
-    DoLog(1) && (Log() << Verbose(1) << "  " << *(*Runner) << " with distance " << (*Runner)->distance(CandidateLine.OtherOptCenter) << "." << endl);
-
-  // remove triangles's endpoints
-  for (int i = 0; i < 2; i++)
-    ListofPoints->remove(CandidateLine.BaseLine->endpoints[i]->node);
-
-  // remove other candidates
-  for (TesselPointList::const_iterator Runner = CandidateLine.pointlist.begin(); Runner != CandidateLine.pointlist.end(); ++Runner)
-    ListofPoints->remove(*Runner);
-
-  // check for other points
-  if (!ListofPoints->empty()) {
-    DoLog(1) && (Log() << Verbose(1) << "CheckDegeneracy: There are still " << ListofPoints->size() << " points inside the sphere." << endl);
-    flag = false;
-    DoLog(1) && (Log() << Verbose(1) << "External atoms inside of sphere at " << CandidateLine.OtherOptCenter << ":" << endl);
-    for (TesselPointList::const_iterator Runner = ListofPoints->begin(); Runner != ListofPoints->end(); ++Runner)
-      DoLog(1) && (Log() << Verbose(1) << "  " << *(*Runner) << " with distance " << (*Runner)->distance(CandidateLine.OtherOptCenter) << "." << endl);
-  }
-  delete (ListofPoints);
-
-  return flag;
-}
-;
-
-/** Checks whether the triangle consisting of the three points is already present.
- * Searches for the points in Tesselation::PointsOnBoundary and checks their
- * lines. If any of the three edges already has two triangles attached, false is
- * returned.
- * \param *out output stream for debugging
- * \param *Candidates endpoints of the triangle candidate
- * \return integer 0 if no triangle exists, 1 if one triangle exists, 2 if two
- *                 triangles exist which is the maximum for three points
- */
-int Tesselation::CheckPresenceOfTriangle(TesselPoint *Candidates[3]) const
-{
-  Info FunctionInfo(__func__);
-  int adjacentTriangleCount = 0;
-  class BoundaryPointSet *Points[3];
-
-  // builds a triangle point set (Points) of the end points
-  for (int i = 0; i < 3; i++) {
-    PointMap::const_iterator FindPoint = PointsOnBoundary.find(Candidates[i]->getNr());
-    if (FindPoint != PointsOnBoundary.end()) {
-      Points[i] = FindPoint->second;
-    } else {
-      Points[i] = NULL;
-    }
-  }
-
-  // checks lines between the points in the Points for their adjacent triangles
-  for (int i = 0; i < 3; i++) {
-    if (Points[i] != NULL) {
-      for (int j = i; j < 3; j++) {
-        if (Points[j] != NULL) {
-          LineMap::const_iterator FindLine = Points[i]->lines.find(Points[j]->node->getNr());
-          for (; (FindLine != Points[i]->lines.end()) && (FindLine->first == Points[j]->node->getNr()); FindLine++) {
-            TriangleMap *triangles = &FindLine->second->triangles;
-            DoLog(1) && (Log() << Verbose(1) << "Current line is " << FindLine->first << ": " << *(FindLine->second) << " with triangles " << triangles << "." << endl);
-            for (TriangleMap::const_iterator FindTriangle = triangles->begin(); FindTriangle != triangles->end(); FindTriangle++) {
-              if (FindTriangle->second->IsPresentTupel(Points)) {
-                adjacentTriangleCount++;
-              }
-            }
-            DoLog(1) && (Log() << Verbose(1) << "end." << endl);
-          }
-          // Only one of the triangle lines must be considered for the triangle count.
-          //Log() << Verbose(0) << "Found " << adjacentTriangleCount << " adjacent triangles for the point set." << endl;
-          //return adjacentTriangleCount;
-        }
-      }
-    }
-  }
-
-  DoLog(0) && (Log() << Verbose(0) << "Found " << adjacentTriangleCount << " adjacent triangles for the point set." << endl);
-  return adjacentTriangleCount;
-}
-;
-
-/** Checks whether the triangle consisting of the three points is already present.
- * Searches for the points in Tesselation::PointsOnBoundary and checks their
- * lines. If any of the three edges already has two triangles attached, false is
- * returned.
- * \param *out output stream for debugging
- * \param *Candidates endpoints of the triangle candidate
- * \return NULL - none found or pointer to triangle
- */
-class BoundaryTriangleSet * Tesselation::GetPresentTriangle(TesselPoint *Candidates[3])
-{
-  Info FunctionInfo(__func__);
-  class BoundaryTriangleSet *triangle = NULL;
-  class BoundaryPointSet *Points[3];
-
-  // builds a triangle point set (Points) of the end points
-  for (int i = 0; i < 3; i++) {
-    PointMap::iterator FindPoint = PointsOnBoundary.find(Candidates[i]->getNr());
-    if (FindPoint != PointsOnBoundary.end()) {
-      Points[i] = FindPoint->second;
-    } else {
-      Points[i] = NULL;
-    }
-  }
-
-  // checks lines between the points in the Points for their adjacent triangles
-  for (int i = 0; i < 3; i++) {
-    if (Points[i] != NULL) {
-      for (int j = i; j < 3; j++) {
-        if (Points[j] != NULL) {
-          LineMap::iterator FindLine = Points[i]->lines.find(Points[j]->node->getNr());
-          for (; (FindLine != Points[i]->lines.end()) && (FindLine->first == Points[j]->node->getNr()); FindLine++) {
-            TriangleMap *triangles = &FindLine->second->triangles;
-            for (TriangleMap::iterator FindTriangle = triangles->begin(); FindTriangle != triangles->end(); FindTriangle++) {
-              if (FindTriangle->second->IsPresentTupel(Points)) {
-                if ((triangle == NULL) || (triangle->Nr > FindTriangle->second->Nr))
-                  triangle = FindTriangle->second;
-              }
-            }
-          }
-          // Only one of the triangle lines must be considered for the triangle count.
-          //Log() << Verbose(0) << "Found " << adjacentTriangleCount << " adjacent triangles for the point set." << endl;
-          //return adjacentTriangleCount;
-        }
-      }
-    }
-  }
-
-  return triangle;
-}
-;
-
-/** Finds the starting triangle for FindNonConvexBorder().
- * Looks at the outermost point per axis, then FindSecondPointForTesselation()
- * for the second and FindNextSuitablePointViaAngleOfSphere() for the third
- * point are called.
- * \param *out output stream for debugging
- * \param RADIUS radius of virtual rolling sphere
- * \param *LC LinkedCell structure with neighbouring TesselPoint's
- * \return true - a starting triangle has been created, false - no valid triple of points found
- */
-bool Tesselation::FindStartingTriangle(const double RADIUS, const LinkedCell *LC)
-{
-  Info FunctionInfo(__func__);
-  int i = 0;
-  TesselPoint* MaxPoint[NDIM];
-  TesselPoint* Temporary;
-  double maxCoordinate[NDIM];
-  BoundaryLineSet *BaseLine = NULL;
-  Vector helper;
-  Vector Chord;
-  Vector SearchDirection;
-  Vector CircleCenter; // center of the circle, i.e. of the band of sphere's centers
-  Vector CirclePlaneNormal; // normal vector defining the plane this circle lives in
-  Vector SphereCenter;
-  Vector NormalVector;
-
-  NormalVector.Zero();
-
-  for (i = 0; i < 3; i++) {
-    MaxPoint[i] = NULL;
-    maxCoordinate[i] = -1;
-  }
-
-  // 1. searching topmost point with respect to each axis
-  for (int i = 0; i < NDIM; i++) { // each axis
-    LC->n[i] = LC->N[i] - 1; // current axis is topmost cell
-    const int map[NDIM] = {i, (i + 1) % NDIM, (i + 2) % NDIM};
-    for (LC->n[map[1]] = 0; LC->n[map[1]] < LC->N[map[1]]; LC->n[map[1]]++)
-      for (LC->n[map[2]] = 0; LC->n[map[2]] < LC->N[map[2]]; LC->n[map[2]]++) {
-        const TesselPointSTLList *List = LC->GetCurrentCell();
-        //Log() << Verbose(1) << "Current cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " with No. " << LC->index << "." << endl;
-        if (List != NULL) {
-          for (TesselPointSTLList::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
-            if ((*Runner)->at(map[0]) > maxCoordinate[map[0]]) {
-              DoLog(1) && (Log() << Verbose(1) << "New maximal for axis " << map[0] << " node is " << *(*Runner) << " at " << (*Runner)->getPosition() << "." << endl);
-              maxCoordinate[map[0]] = (*Runner)->at(map[0]);
-              MaxPoint[map[0]] = (*Runner);
-            }
-          }
-        } else {
-          DoeLog(1) && (eLog() << Verbose(1) << "The current cell " << LC->n[0] << "," << LC->n[1] << "," << LC->n[2] << " is invalid!" << endl);
-        }
-      }
-  }
-
-  DoLog(1) && (Log() << Verbose(1) << "Found maximum coordinates: ");
-  for (int i = 0; i < NDIM; i++)
-    DoLog(0) && (Log() << Verbose(0) << i << ": " << *MaxPoint[i] << "\t");
-  DoLog(0) && (Log() << Verbose(0) << endl);
-
-  BTS = NULL;
-  for (int k = 0; k < NDIM; k++) {
-    NormalVector.Zero();
-    NormalVector[k] = 1.;
-    BaseLine = new BoundaryLineSet();
-    BaseLine->endpoints[0] = new BoundaryPointSet(MaxPoint[k]);
-    DoLog(0) && (Log() << Verbose(0) << "Coordinates of start node at " << *BaseLine->endpoints[0]->node << "." << endl);
-
-    double ShortestAngle;
-    ShortestAngle = 999999.; // This will contain the angle, which will be always positive (when looking for second point), when looking for third point this will be the quadrant.
-
-    Temporary = NULL;
-    FindSecondPointForTesselation(BaseLine->endpoints[0]->node, NormalVector, Temporary, &ShortestAngle, RADIUS, LC); // we give same point as next candidate as its bonds are looked into in find_second_...
-    if (Temporary == NULL) {
-      // have we found a second point?
-      delete BaseLine;
-      continue;
-    }
-    BaseLine->endpoints[1] = new BoundaryPointSet(Temporary);
-
-    // construct center of circle
-    CircleCenter = 0.5 * ((BaseLine->endpoints[0]->node->getPosition()) + (BaseLine->endpoints[1]->node->getPosition()));
-
-    // construct normal vector of circle
-    CirclePlaneNormal = (BaseLine->endpoints[0]->node->getPosition()) - (BaseLine->endpoints[1]->node->getPosition());
-
-    double radius = CirclePlaneNormal.NormSquared();
-    double CircleRadius = sqrt(RADIUS * RADIUS - radius / 4.);
-
-    NormalVector.ProjectOntoPlane(CirclePlaneNormal);
-    NormalVector.Normalize();
-    ShortestAngle = 2. * M_PI; // This will indicate the quadrant.
-
-    SphereCenter = (CircleRadius * NormalVector) +  CircleCenter;
-    // Now, NormalVector and SphereCenter are two orthonormalized vectors in the plane defined by CirclePlaneNormal (not normalized)
-
-    // look in one direction of baseline for initial candidate
-    SearchDirection = Plane(CirclePlaneNormal, NormalVector,0).getNormal();  // whether we look "left" first or "right" first is not important ...
-
-    // adding point 1 and point 2 and add the line between them
-    DoLog(0) && (Log() << Verbose(0) << "Coordinates of start node at " << *BaseLine->endpoints[0]->node << "." << endl);
-    DoLog(0) && (Log() << Verbose(0) << "Found second point is at " << *BaseLine->endpoints[1]->node << ".\n");
-
-    //Log() << Verbose(1) << "INFO: OldSphereCenter is at " << helper << ".\n";
-    CandidateForTesselation OptCandidates(BaseLine);
-    FindThirdPointForTesselation(NormalVector, SearchDirection, SphereCenter, OptCandidates, NULL, RADIUS, LC);
-    DoLog(0) && (Log() << Verbose(0) << "List of third Points is:" << endl);
-    for (TesselPointList::iterator it = OptCandidates.pointlist.begin(); it != OptCandidates.pointlist.end(); it++) {
-      DoLog(0) && (Log() << Verbose(0) << " " << *(*it) << endl);
-    }
-    if (!OptCandidates.pointlist.empty()) {
-      BTS = NULL;
-      AddCandidatePolygon(OptCandidates, RADIUS, LC);
-    } else {
-      delete BaseLine;
-      continue;
-    }
-
-    if (BTS != NULL) { // we have created one starting triangle
-      delete BaseLine;
-      break;
-    } else {
-      // remove all candidates from the list and then the list itself
-      OptCandidates.pointlist.clear();
-    }
-    delete BaseLine;
-  }
-
-  return (BTS != NULL);
-}
-;
-
-/** Checks for a given baseline and a third point candidate whether baselines of the found triangle don't have even better candidates.
- * This is supposed to prevent early closing of the tesselation.
- * \param CandidateLine CandidateForTesselation with baseline and shortestangle , i.e. not \a *OptCandidate
- * \param *ThirdNode third point in triangle, not in BoundaryLineSet::endpoints
- * \param RADIUS radius of sphere
- * \param *LC LinkedCell structure
- * \return true - there is a better candidate (smaller angle than \a ShortestAngle), false - no better TesselPoint candidate found
- */
-//bool Tesselation::HasOtherBaselineBetterCandidate(CandidateForTesselation &CandidateLine, const TesselPoint * const ThirdNode, double RADIUS, const LinkedCell * const LC) const
-//{
-//	Info FunctionInfo(__func__);
-//  bool result = false;
-//  Vector CircleCenter;
-//  Vector CirclePlaneNormal;
-//  Vector OldSphereCenter;
-//  Vector SearchDirection;
-//  Vector helper;
-//  TesselPoint *OtherOptCandidate = NULL;
-//  double OtherShortestAngle = 2.*M_PI; // This will indicate the quadrant.
-//  double radius, CircleRadius;
-//  BoundaryLineSet *Line = NULL;
-//  BoundaryTriangleSet *T = NULL;
-//
-//  // check both other lines
-//  PointMap::const_iterator FindPoint = PointsOnBoundary.find(ThirdNode->getNr());
-//  if (FindPoint != PointsOnBoundary.end()) {
-//    for (int i=0;i<2;i++) {
-//      LineMap::const_iterator FindLine = (FindPoint->second)->lines.find(BaseRay->endpoints[0]->node->getNr());
-//      if (FindLine != (FindPoint->second)->lines.end()) {
-//        Line = FindLine->second;
-//        Log() << Verbose(0) << "Found line " << *Line << "." << endl;
-//        if (Line->triangles.size() == 1) {
-//          T = Line->triangles.begin()->second;
-//          // construct center of circle
-//          CircleCenter.CopyVector(Line->endpoints[0]->node->node);
-//          CircleCenter.AddVector(Line->endpoints[1]->node->node);
-//          CircleCenter.Scale(0.5);
-//
-//          // construct normal vector of circle
-//          CirclePlaneNormal.CopyVector(Line->endpoints[0]->node->node);
-//          CirclePlaneNormal.SubtractVector(Line->endpoints[1]->node->node);
-//
-//          // calculate squared radius of circle
-//          radius = CirclePlaneNormal.ScalarProduct(&CirclePlaneNormal);
-//          if (radius/4. < RADIUS*RADIUS) {
-//            CircleRadius = RADIUS*RADIUS - radius/4.;
-//            CirclePlaneNormal.Normalize();
-//            //Log() << Verbose(1) << "INFO: CircleCenter is at " << CircleCenter << ", CirclePlaneNormal is " << CirclePlaneNormal << " with circle radius " << sqrt(CircleRadius) << "." << endl;
-//
-//            // construct old center
-//            GetCenterofCircumcircle(&OldSphereCenter, *T->endpoints[0]->node->node, *T->endpoints[1]->node->node, *T->endpoints[2]->node->node);
-//            helper.CopyVector(&T->NormalVector);  // normal vector ensures that this is correct center of the two possible ones
-//            radius = Line->endpoints[0]->node->node->DistanceSquared(&OldSphereCenter);
-//            helper.Scale(sqrt(RADIUS*RADIUS - radius));
-//            OldSphereCenter.AddVector(&helper);
-//            OldSphereCenter.SubtractVector(&CircleCenter);
-//            //Log() << Verbose(1) << "INFO: OldSphereCenter is at " << OldSphereCenter << "." << endl;
-//
-//            // construct SearchDirection
-//            SearchDirection.MakeNormalVector(&T->NormalVector, &CirclePlaneNormal);
-//            helper.CopyVector(Line->endpoints[0]->node->node);
-//            helper.SubtractVector(ThirdNode->node);
-//            if (helper.ScalarProduct(&SearchDirection) < -HULLEPSILON)// ohoh, SearchDirection points inwards!
-//              SearchDirection.Scale(-1.);
-//            SearchDirection.ProjectOntoPlane(&OldSphereCenter);
-//            SearchDirection.Normalize();
-//            Log() << Verbose(1) << "INFO: SearchDirection is " << SearchDirection << "." << endl;
-//            if (fabs(OldSphereCenter.ScalarProduct(&SearchDirection)) > HULLEPSILON) {
-//              // rotated the wrong way!
-//              DoeLog(1) && (eLog()<< Verbose(1) << "SearchDirection and RelativeOldSphereCenter are still not orthogonal!" << endl);
-//            }
-//
-//            // add third point
-//            FindThirdPointForTesselation(T->NormalVector, SearchDirection, OldSphereCenter, OptCandidates, ThirdNode, RADIUS, LC);
-//            for (TesselPointList::iterator it = OptCandidates.pointlist.begin(); it != OptCandidates.pointlist.end(); ++it) {
-//              if (((*it) == BaseRay->endpoints[0]->node) || ((*it) == BaseRay->endpoints[1]->node)) // skip if it's the same triangle than suggested
-//                continue;
-//              Log() << Verbose(0) << " Third point candidate is " << (*it)
-//              << " with circumsphere's center at " << (*it)->OptCenter << "." << endl;
-//              Log() << Verbose(0) << " Baseline is " << *BaseRay << endl;
-//
-//              // check whether all edges of the new triangle still have space for one more triangle (i.e. TriangleCount <2)
-//              TesselPoint *PointCandidates[3];
-//              PointCandidates[0] = (*it);
-//              PointCandidates[1] = BaseRay->endpoints[0]->node;
-//              PointCandidates[2] = BaseRay->endpoints[1]->node;
-//              bool check=false;
-//              int existentTrianglesCount = CheckPresenceOfTriangle(PointCandidates);
-//              // If there is no triangle, add it regularly.
-//              if (existentTrianglesCount == 0) {
-//                SetTesselationPoint((*it), 0);
-//                SetTesselationPoint(BaseRay->endpoints[0]->node, 1);
-//                SetTesselationPoint(BaseRay->endpoints[1]->node, 2);
-//
-//                if (CheckLineCriteriaForDegeneratedTriangle((const BoundaryPointSet ** const )TPS)) {
-//                  OtherOptCandidate = (*it);
-//                  check = true;
-//                }
-//              } else if ((existentTrianglesCount >= 1) && (existentTrianglesCount <= 3)) { // If there is a planar region within the structure, we need this triangle a second time.
-//                SetTesselationPoint((*it), 0);
-//                SetTesselationPoint(BaseRay->endpoints[0]->node, 1);
-//                SetTesselationPoint(BaseRay->endpoints[1]->node, 2);
-//
-//                // We demand that at most one new degenerate line is created and that this line also already exists (which has to be the case due to existentTrianglesCount == 1)
-//                // i.e. at least one of the three lines must be present with TriangleCount <= 1
-//                if (CheckLineCriteriaForDegeneratedTriangle((const BoundaryPointSet ** const)TPS)) {
-//                  OtherOptCandidate = (*it);
-//                  check = true;
-//                }
-//              }
-//
-//              if (check) {
-//                if (ShortestAngle > OtherShortestAngle) {
-//                  Log() << Verbose(0) << "There is a better candidate than " << *ThirdNode << " with " << ShortestAngle << " from baseline " << *Line << ": " << *OtherOptCandidate << " with " << OtherShortestAngle << "." << endl;
-//                  result = true;
-//                  break;
-//                }
-//              }
-//            }
-//            delete(OptCandidates);
-//            if (result)
-//              break;
-//          } else {
-//            Log() << Verbose(0) << "Circumcircle for base line " << *Line << " and base triangle " << T << " is too big!" << endl;
-//          }
-//        } else {
-//          DoeLog(2) && (eLog()<< Verbose(2) << "Baseline is connected to two triangles already?" << endl);
-//        }
-//      } else {
-//        Log() << Verbose(1) << "No present baseline between " << BaseRay->endpoints[0] << " and candidate " << *ThirdNode << "." << endl;
-//      }
-//    }
-//  } else {
-//    DoeLog(1) && (eLog()<< Verbose(1) << "Could not find the TesselPoint " << *ThirdNode << "." << endl);
-//  }
-//
-//  return result;
-//};
-
-/** This function finds a triangle to a line, adjacent to an existing one.
- * @param out output stream for debugging
- * @param CandidateLine current cadndiate baseline to search from
- * @param T current triangle which \a Line is edge of
- * @param RADIUS radius of the rolling ball
- * @param N number of found triangles
- * @param *LC LinkedCell structure with neighbouring points
- */
-bool Tesselation::FindNextSuitableTriangle(CandidateForTesselation &CandidateLine, const BoundaryTriangleSet &T, const double& RADIUS, const LinkedCell *LC)
-{
-  Info FunctionInfo(__func__);
-  Vector CircleCenter;
-  Vector CirclePlaneNormal;
-  Vector RelativeSphereCenter;
-  Vector SearchDirection;
-  Vector helper;
-  BoundaryPointSet *ThirdPoint = NULL;
-  LineMap::iterator testline;
-  double radius, CircleRadius;
-
-  for (int i = 0; i < 3; i++)
-    if ((T.endpoints[i] != CandidateLine.BaseLine->endpoints[0]) && (T.endpoints[i] != CandidateLine.BaseLine->endpoints[1])) {
-      ThirdPoint = T.endpoints[i];
-      break;
-    }
-  DoLog(0) && (Log() << Verbose(0) << "Current baseline is " << *CandidateLine.BaseLine << " with ThirdPoint " << *ThirdPoint << " of triangle " << T << "." << endl);
-
-  CandidateLine.T = &T;
-
-  // construct center of circle
-  CircleCenter = 0.5 * ((CandidateLine.BaseLine->endpoints[0]->node->getPosition()) +
-                        (CandidateLine.BaseLine->endpoints[1]->node->getPosition()));
-
-  // construct normal vector of circle
-  CirclePlaneNormal = (CandidateLine.BaseLine->endpoints[0]->node->getPosition()) -
-                      (CandidateLine.BaseLine->endpoints[1]->node->getPosition());
-
-  // calculate squared radius of circle
-  radius = CirclePlaneNormal.ScalarProduct(CirclePlaneNormal);
-  if (radius / 4. < RADIUS * RADIUS) {
-    // construct relative sphere center with now known CircleCenter
-    RelativeSphereCenter = T.SphereCenter - CircleCenter;
-
-    CircleRadius = RADIUS * RADIUS - radius / 4.;
-    CirclePlaneNormal.Normalize();
-    DoLog(1) && (Log() << Verbose(1) << "INFO: CircleCenter is at " << CircleCenter << ", CirclePlaneNormal is " << CirclePlaneNormal << " with circle radius " << sqrt(CircleRadius) << "." << endl);
-
-    DoLog(1) && (Log() << Verbose(1) << "INFO: OldSphereCenter is at " << T.SphereCenter << "." << endl);
-
-    // construct SearchDirection and an "outward pointer"
-    SearchDirection = Plane(RelativeSphereCenter, CirclePlaneNormal,0).getNormal();
-    helper = CircleCenter - (ThirdPoint->node->getPosition());
-    if (helper.ScalarProduct(SearchDirection) < -HULLEPSILON)// ohoh, SearchDirection points inwards!
-      SearchDirection.Scale(-1.);
-    DoLog(1) && (Log() << Verbose(1) << "INFO: SearchDirection is " << SearchDirection << "." << endl);
-    if (fabs(RelativeSphereCenter.ScalarProduct(SearchDirection)) > HULLEPSILON) {
-      // rotated the wrong way!
-      DoeLog(1) && (eLog() << Verbose(1) << "SearchDirection and RelativeOldSphereCenter are still not orthogonal!" << endl);
-    }
-
-    // add third point
-    FindThirdPointForTesselation(T.NormalVector, SearchDirection, T.SphereCenter, CandidateLine, ThirdPoint, RADIUS, LC);
-
-  } else {
-    DoLog(0) && (Log() << Verbose(0) << "Circumcircle for base line " << *CandidateLine.BaseLine << " and base triangle " << T << " is too big!" << endl);
-  }
-
-  if (CandidateLine.pointlist.empty()) {
-    DoeLog(2) && (eLog() << Verbose(2) << "Could not find a suitable candidate." << endl);
-    return false;
-  }
-  DoLog(0) && (Log() << Verbose(0) << "Third Points are: " << endl);
-  for (TesselPointList::iterator it = CandidateLine.pointlist.begin(); it != CandidateLine.pointlist.end(); ++it) {
-    DoLog(0) && (Log() << Verbose(0) << " " << *(*it) << endl);
-  }
-
-  return true;
-}
-;
-
-/** Walks through Tesselation::OpenLines() and finds candidates for newly created ones.
- * \param *&LCList atoms in LinkedCell list
- * \param RADIUS radius of the virtual sphere
- * \return true - for all open lines without candidates so far, a candidate has been found,
- *         false - at least one open line without candidate still
- */
-bool Tesselation::FindCandidatesforOpenLines(const double RADIUS, const LinkedCell *&LCList)
-{
-  bool TesselationFailFlag = true;
-  CandidateForTesselation *baseline = NULL;
-  BoundaryTriangleSet *T = NULL;
-
-  for (CandidateMap::iterator Runner = OpenLines.begin(); Runner != OpenLines.end(); Runner++) {
-    baseline = Runner->second;
-    if (baseline->pointlist.empty()) {
-      ASSERT((baseline->BaseLine->triangles.size() == 1),"Open line without exactly one attached triangle");
-      T = (((baseline->BaseLine->triangles.begin()))->second);
-      DoLog(1) && (Log() << Verbose(1) << "Finding best candidate for open line " << *baseline->BaseLine << " of triangle " << *T << endl);
-      TesselationFailFlag = TesselationFailFlag && FindNextSuitableTriangle(*baseline, *T, RADIUS, LCList); //the line is there, so there is a triangle, but only one.
-    }
-  }
-  return TesselationFailFlag;
-}
-;
-
-/** Adds the present line and candidate point from \a &CandidateLine to the Tesselation.
- * \param CandidateLine triangle to add
- * \param RADIUS Radius of sphere
- * \param *LC LinkedCell structure
- * \NOTE we need the copy operator here as the original CandidateForTesselation is removed in
- * AddTesselationLine() in AddCandidateTriangle()
- */
-void Tesselation::AddCandidatePolygon(CandidateForTesselation CandidateLine, const double RADIUS, const LinkedCell *LC)
-{
-  Info FunctionInfo(__func__);
-  Vector Center;
-  TesselPoint * const TurningPoint = CandidateLine.BaseLine->endpoints[0]->node;
-  TesselPointList::iterator Runner;
-  TesselPointList::iterator Sprinter;
-
-  // fill the set of neighbours
-  TesselPointSet SetOfNeighbours;
-
-  SetOfNeighbours.insert(CandidateLine.BaseLine->endpoints[1]->node);
-  for (TesselPointList::iterator Runner = CandidateLine.pointlist.begin(); Runner != CandidateLine.pointlist.end(); Runner++)
-    SetOfNeighbours.insert(*Runner);
-  TesselPointList *connectedClosestPoints = GetCircleOfSetOfPoints(&SetOfNeighbours, TurningPoint, CandidateLine.BaseLine->endpoints[1]->node->getPosition());
-
-  DoLog(0) && (Log() << Verbose(0) << "List of Candidates for Turning Point " << *TurningPoint << ":" << endl);
-  for (TesselPointList::iterator TesselRunner = connectedClosestPoints->begin(); TesselRunner != connectedClosestPoints->end(); ++TesselRunner)
-    DoLog(0) && (Log() << Verbose(0) << " " << **TesselRunner << endl);
-
-  // go through all angle-sorted candidates (in degenerate n-nodes case we may have to add multiple triangles)
-  Runner = connectedClosestPoints->begin();
-  Sprinter = Runner;
-  Sprinter++;
-  while (Sprinter != connectedClosestPoints->end()) {
-    DoLog(0) && (Log() << Verbose(0) << "Current Runner is " << *(*Runner) << " and sprinter is " << *(*Sprinter) << "." << endl);
-
-    AddTesselationPoint(TurningPoint, 0);
-    AddTesselationPoint(*Runner, 1);
-    AddTesselationPoint(*Sprinter, 2);
-
-    AddCandidateTriangle(CandidateLine, Opt);
-
-    Runner = Sprinter;
-    Sprinter++;
-    if (Sprinter != connectedClosestPoints->end()) {
-      // fill the internal open lines with its respective candidate (otherwise lines in degenerate case are not picked)
-      FindDegeneratedCandidatesforOpenLines(*Sprinter, &CandidateLine.OptCenter); // Assume BTS contains last triangle
-      DoLog(0) && (Log() << Verbose(0) << " There are still more triangles to add." << endl);
-    }
-    // pick candidates for other open lines as well
-    FindCandidatesforOpenLines(RADIUS, LC);
-
-    // check whether we add a degenerate or a normal triangle
-    if (CheckDegeneracy(CandidateLine, RADIUS, LC)) {
-      // add normal and degenerate triangles
-      DoLog(1) && (Log() << Verbose(1) << "Triangle of endpoints " << *TPS[0] << "," << *TPS[1] << " and " << *TPS[2] << " is degenerated, adding both sides." << endl);
-      AddCandidateTriangle(CandidateLine, OtherOpt);
-
-      if (Sprinter != connectedClosestPoints->end()) {
-        // fill the internal open lines with its respective candidate (otherwise lines in degenerate case are not picked)
-        FindDegeneratedCandidatesforOpenLines(*Sprinter, &CandidateLine.OtherOptCenter);
-      }
-      // pick candidates for other open lines as well
-      FindCandidatesforOpenLines(RADIUS, LC);
-    }
-  }
-  delete (connectedClosestPoints);
-};
-
-/** for polygons (multiple candidates for a baseline) sets internal edges to the correct next candidate.
- * \param *Sprinter next candidate to which internal open lines are set
- * \param *OptCenter OptCenter for this candidate
- */
-void Tesselation::FindDegeneratedCandidatesforOpenLines(TesselPoint * const Sprinter, const Vector * const OptCenter)
-{
-  Info FunctionInfo(__func__);
-
-  pair<LineMap::iterator, LineMap::iterator> FindPair = TPS[0]->lines.equal_range(TPS[2]->node->getNr());
-  for (LineMap::const_iterator FindLine = FindPair.first; FindLine != FindPair.second; FindLine++) {
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Checking line " << *(FindLine->second) << " ..." << endl);
-    // If there is a line with less than two attached triangles, we don't need a new line.
-    if (FindLine->second->triangles.size() == 1) {
-      CandidateMap::iterator Finder = OpenLines.find(FindLine->second);
-      if (!Finder->second->pointlist.empty())
-        DoLog(1) && (Log() << Verbose(1) << "INFO: line " << *(FindLine->second) << " is open with candidate " << **(Finder->second->pointlist.begin()) << "." << endl);
-      else {
-        DoLog(1) && (Log() << Verbose(1) << "INFO: line " << *(FindLine->second) << " is open with no candidate, setting to next Sprinter" << (*Sprinter) << endl);
-        Finder->second->T = BTS;  // is last triangle
-        Finder->second->pointlist.push_back(Sprinter);
-        Finder->second->ShortestAngle = 0.;
-        Finder->second->OptCenter = *OptCenter;
-      }
-    }
-  }
-};
-
-/** If a given \a *triangle is degenerated, this adds both sides.
- * i.e. the triangle with same BoundaryPointSet's but NormalVector in opposite direction.
- * Note that endpoints are stored in Tesselation::TPS
- * \param CandidateLine CanddiateForTesselation structure for the desired BoundaryLine
- * \param RADIUS radius of sphere
- * \param *LC pointer to LinkedCell structure
- */
-void Tesselation::AddDegeneratedTriangle(CandidateForTesselation &CandidateLine, const double RADIUS, const LinkedCell *LC)
-{
-  Info FunctionInfo(__func__);
-  Vector Center;
-  CandidateMap::const_iterator CandidateCheck = OpenLines.end();
-  BoundaryTriangleSet *triangle = NULL;
-
-  /// 1. Create or pick the lines for the first triangle
-  DoLog(0) && (Log() << Verbose(0) << "INFO: Creating/Picking lines for first triangle ..." << endl);
-  for (int i = 0; i < 3; i++) {
-    BLS[i] = NULL;
-    DoLog(0) && (Log() << Verbose(0) << "Current line is between " << *TPS[(i + 0) % 3] << " and " << *TPS[(i + 1) % 3] << ":" << endl);
-    AddTesselationLine(&CandidateLine.OptCenter, TPS[(i + 2) % 3], TPS[(i + 0) % 3], TPS[(i + 1) % 3], i);
-  }
-
-  /// 2. create the first triangle and NormalVector and so on
-  DoLog(0) && (Log() << Verbose(0) << "INFO: Adding first triangle with center at " << CandidateLine.OptCenter << " ..." << endl);
-  BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
-  AddTesselationTriangle();
-
-  // create normal vector
-  BTS->GetCenter(Center);
-  Center -= CandidateLine.OptCenter;
-  BTS->SphereCenter = CandidateLine.OptCenter;
-  BTS->GetNormalVector(Center);
-  // give some verbose output about the whole procedure
-  if (CandidateLine.T != NULL)
-    DoLog(0) && (Log() << Verbose(0) << "--> New triangle with " << *BTS << " and normal vector " << BTS->NormalVector << ", from " << *CandidateLine.T << " and angle " << CandidateLine.ShortestAngle << "." << endl);
-  else
-    DoLog(0) && (Log() << Verbose(0) << "--> New starting triangle with " << *BTS << " and normal vector " << BTS->NormalVector << " and no top triangle." << endl);
-  triangle = BTS;
-
-  /// 3. Gather candidates for each new line
-  DoLog(0) && (Log() << Verbose(0) << "INFO: Adding candidates to new lines ..." << endl);
-  for (int i = 0; i < 3; i++) {
-    DoLog(0) && (Log() << Verbose(0) << "Current line is between " << *TPS[(i + 0) % 3] << " and " << *TPS[(i + 1) % 3] << ":" << endl);
-    CandidateCheck = OpenLines.find(BLS[i]);
-    if ((CandidateCheck != OpenLines.end()) && (CandidateCheck->second->pointlist.empty())) {
-      if (CandidateCheck->second->T == NULL)
-        CandidateCheck->second->T = triangle;
-      FindNextSuitableTriangle(*(CandidateCheck->second), *CandidateCheck->second->T, RADIUS, LC);
-    }
-  }
-
-  /// 4. Create or pick the lines for the second triangle
-  DoLog(0) && (Log() << Verbose(0) << "INFO: Creating/Picking lines for second triangle ..." << endl);
-  for (int i = 0; i < 3; i++) {
-    DoLog(0) && (Log() << Verbose(0) << "Current line is between " << *TPS[(i + 0) % 3] << " and " << *TPS[(i + 1) % 3] << ":" << endl);
-    AddTesselationLine(&CandidateLine.OtherOptCenter, TPS[(i + 2) % 3], TPS[(i + 0) % 3], TPS[(i + 1) % 3], i);
-  }
-
-  /// 5. create the second triangle and NormalVector and so on
-  DoLog(0) && (Log() << Verbose(0) << "INFO: Adding second triangle with center at " << CandidateLine.OtherOptCenter << " ..." << endl);
-  BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
-  AddTesselationTriangle();
-
-  BTS->SphereCenter = CandidateLine.OtherOptCenter;
-  // create normal vector in other direction
-  BTS->GetNormalVector(triangle->NormalVector);
-  BTS->NormalVector.Scale(-1.);
-  // give some verbose output about the whole procedure
-  if (CandidateLine.T != NULL)
-    DoLog(0) && (Log() << Verbose(0) << "--> New degenerate triangle with " << *BTS << " and normal vector " << BTS->NormalVector << ", from " << *CandidateLine.T << " and angle " << CandidateLine.ShortestAngle << "." << endl);
-  else
-    DoLog(0) && (Log() << Verbose(0) << "--> New degenerate starting triangle with " << *BTS << " and normal vector " << BTS->NormalVector << " and no top triangle." << endl);
-
-  /// 6. Adding triangle to new lines
-  DoLog(0) && (Log() << Verbose(0) << "INFO: Adding second triangles to new lines ..." << endl);
-  for (int i = 0; i < 3; i++) {
-    DoLog(0) && (Log() << Verbose(0) << "Current line is between " << *TPS[(i + 0) % 3] << " and " << *TPS[(i + 1) % 3] << ":" << endl);
-    CandidateCheck = OpenLines.find(BLS[i]);
-    if ((CandidateCheck != OpenLines.end()) && (CandidateCheck->second->pointlist.empty())) {
-      if (CandidateCheck->second->T == NULL)
-        CandidateCheck->second->T = BTS;
-    }
-  }
-}
-;
-
-/** Adds a triangle to the Tesselation structure from three given TesselPoint's.
- * Note that endpoints are in Tesselation::TPS.
- * \param CandidateLine CandidateForTesselation structure contains other information
- * \param type which opt center to add (i.e. which side) and thus which NormalVector to take
- */
-void Tesselation::AddCandidateTriangle(CandidateForTesselation &CandidateLine, enum centers type)
-{
-  Info FunctionInfo(__func__);
-  Vector Center;
-  Vector *OptCenter = (type == Opt) ? &CandidateLine.OptCenter : &CandidateLine.OtherOptCenter;
-
-  // add the lines
-  AddTesselationLine(OptCenter, TPS[2], TPS[0], TPS[1], 0);
-  AddTesselationLine(OptCenter, TPS[1], TPS[0], TPS[2], 1);
-  AddTesselationLine(OptCenter, TPS[0], TPS[1], TPS[2], 2);
-
-  // add the triangles
-  BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
-  AddTesselationTriangle();
-
-  // create normal vector
-  BTS->GetCenter(Center);
-  Center.SubtractVector(*OptCenter);
-  BTS->SphereCenter = *OptCenter;
-  BTS->GetNormalVector(Center);
-
-  // give some verbose output about the whole procedure
-  if (CandidateLine.T != NULL)
-    DoLog(0) && (Log() << Verbose(0) << "--> New" << ((type == OtherOpt) ? " degenerate " : " ") << "triangle with " << *BTS << " and normal vector " << BTS->NormalVector << ", from " << *CandidateLine.T << " and angle " << CandidateLine.ShortestAngle << "." << endl);
-  else
-    DoLog(0) && (Log() << Verbose(0) << "--> New" << ((type == OtherOpt) ? " degenerate " : " ") << "starting triangle with " << *BTS << " and normal vector " << BTS->NormalVector << " and no top triangle." << endl);
-}
-;
-
-/** Checks whether the quadragon of the two triangles connect to \a *Base is convex.
- * We look whether the closest point on \a *Base with respect to the other baseline is outside
- * of the segment formed by both endpoints (concave) or not (convex).
- * \param *out output stream for debugging
- * \param *Base line to be flipped
- * \return NULL - convex, otherwise endpoint that makes it concave
- */
-class BoundaryPointSet *Tesselation::IsConvexRectangle(class BoundaryLineSet *Base)
-{
-  Info FunctionInfo(__func__);
-  class BoundaryPointSet *Spot = NULL;
-  class BoundaryLineSet *OtherBase;
-  Vector *ClosestPoint;
-
-  int m = 0;
-  for (TriangleMap::iterator runner = Base->triangles.begin(); runner != Base->triangles.end(); runner++)
-    for (int j = 0; j < 3; j++) // all of their endpoints and baselines
-      if (!Base->ContainsBoundaryPoint(runner->second->endpoints[j])) // and neither of its endpoints
-        BPS[m++] = runner->second->endpoints[j];
-  OtherBase = new class BoundaryLineSet(BPS, -1);
-
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Current base line is " << *Base << "." << endl);
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Other base line is " << *OtherBase << "." << endl);
-
-  // get the closest point on each line to the other line
-  ClosestPoint = GetClosestPointBetweenLine(Base, OtherBase);
-
-  // delete the temporary other base line
-  delete (OtherBase);
-
-  // get the distance vector from Base line to OtherBase line
-  Vector DistanceToIntersection[2], BaseLine;
-  double distance[2];
-  BaseLine = (Base->endpoints[1]->node->getPosition()) - (Base->endpoints[0]->node->getPosition());
-  for (int i = 0; i < 2; i++) {
-    DistanceToIntersection[i] = (*ClosestPoint) - (Base->endpoints[i]->node->getPosition());
-    distance[i] = BaseLine.ScalarProduct(DistanceToIntersection[i]);
-  }
-  delete (ClosestPoint);
-  if ((distance[0] * distance[1]) > 0) { // have same sign?
-    DoLog(1) && (Log() << Verbose(1) << "REJECT: Both SKPs have same sign: " << distance[0] << " and " << distance[1] << ". " << *Base << "' rectangle is concave." << endl);
-    if (distance[0] < distance[1]) {
-      Spot = Base->endpoints[0];
-    } else {
-      Spot = Base->endpoints[1];
-    }
-    return Spot;
-  } else { // different sign, i.e. we are in between
-    DoLog(0) && (Log() << Verbose(0) << "ACCEPT: Rectangle of triangles of base line " << *Base << " is convex." << endl);
-    return NULL;
-  }
-
-}
-;
-
-void Tesselation::PrintAllBoundaryPoints(ofstream *out) const
-{
-  Info FunctionInfo(__func__);
-  // print all lines
-  DoLog(0) && (Log() << Verbose(0) << "Printing all boundary points for debugging:" << endl);
-  for (PointMap::const_iterator PointRunner = PointsOnBoundary.begin(); PointRunner != PointsOnBoundary.end(); PointRunner++)
-    DoLog(0) && (Log() << Verbose(0) << *(PointRunner->second) << endl);
-}
-;
-
-void Tesselation::PrintAllBoundaryLines(ofstream *out) const
-{
-  Info FunctionInfo(__func__);
-  // print all lines
-  DoLog(0) && (Log() << Verbose(0) << "Printing all boundary lines for debugging:" << endl);
-  for (LineMap::const_iterator LineRunner = LinesOnBoundary.begin(); LineRunner != LinesOnBoundary.end(); LineRunner++)
-    DoLog(0) && (Log() << Verbose(0) << *(LineRunner->second) << endl);
-}
-;
-
-void Tesselation::PrintAllBoundaryTriangles(ofstream *out) const
-{
-  Info FunctionInfo(__func__);
-  // print all triangles
-  DoLog(0) && (Log() << Verbose(0) << "Printing all boundary triangles for debugging:" << endl);
-  for (TriangleMap::const_iterator TriangleRunner = TrianglesOnBoundary.begin(); TriangleRunner != TrianglesOnBoundary.end(); TriangleRunner++)
-    DoLog(0) && (Log() << Verbose(0) << *(TriangleRunner->second) << endl);
-}
-;
-
-/** For a given boundary line \a *Base and its two triangles, picks the central baseline that is "higher".
- * \param *out output stream for debugging
- * \param *Base line to be flipped
- * \return volume change due to flipping (0 - then no flipped occured)
- */
-double Tesselation::PickFarthestofTwoBaselines(class BoundaryLineSet *Base)
-{
-  Info FunctionInfo(__func__);
-  class BoundaryLineSet *OtherBase;
-  Vector *ClosestPoint[2];
-  double volume;
-
-  int m = 0;
-  for (TriangleMap::iterator runner = Base->triangles.begin(); runner != Base->triangles.end(); runner++)
-    for (int j = 0; j < 3; j++) // all of their endpoints and baselines
-      if (!Base->ContainsBoundaryPoint(runner->second->endpoints[j])) // and neither of its endpoints
-        BPS[m++] = runner->second->endpoints[j];
-  OtherBase = new class BoundaryLineSet(BPS, -1);
-
-  DoLog(0) && (Log() << Verbose(0) << "INFO: Current base line is " << *Base << "." << endl);
-  DoLog(0) && (Log() << Verbose(0) << "INFO: Other base line is " << *OtherBase << "." << endl);
-
-  // get the closest point on each line to the other line
-  ClosestPoint[0] = GetClosestPointBetweenLine(Base, OtherBase);
-  ClosestPoint[1] = GetClosestPointBetweenLine(OtherBase, Base);
-
-  // get the distance vector from Base line to OtherBase line
-  Vector Distance = (*ClosestPoint[1]) - (*ClosestPoint[0]);
-
-  // calculate volume
-  volume = CalculateVolumeofGeneralTetraeder(Base->endpoints[1]->node->getPosition(), OtherBase->endpoints[0]->node->getPosition(), OtherBase->endpoints[1]->node->getPosition(), Base->endpoints[0]->node->getPosition());
-
-  // delete the temporary other base line and the closest points
-  delete (ClosestPoint[0]);
-  delete (ClosestPoint[1]);
-  delete (OtherBase);
-
-  if (Distance.NormSquared() < MYEPSILON) { // check for intersection
-    DoLog(0) && (Log() << Verbose(0) << "REJECT: Both lines have an intersection: Nothing to do." << endl);
-    return false;
-  } else { // check for sign against BaseLineNormal
-    Vector BaseLineNormal;
-    BaseLineNormal.Zero();
-    if (Base->triangles.size() < 2) {
-      DoeLog(1) && (eLog() << Verbose(1) << "Less than two triangles are attached to this baseline!" << endl);
-      return 0.;
-    }
-    for (TriangleMap::iterator runner = Base->triangles.begin(); runner != Base->triangles.end(); runner++) {
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Adding NormalVector " << runner->second->NormalVector << " of triangle " << *(runner->second) << "." << endl);
-      BaseLineNormal += (runner->second->NormalVector);
-    }
-    BaseLineNormal.Scale(1. / 2.);
-
-    if (Distance.ScalarProduct(BaseLineNormal) > MYEPSILON) { // Distance points outwards, hence OtherBase higher than Base -> flip
-      DoLog(0) && (Log() << Verbose(0) << "ACCEPT: Other base line would be higher: Flipping baseline." << endl);
-      // calculate volume summand as a general tetraeder
-      return volume;
-    } else { // Base higher than OtherBase -> do nothing
-      DoLog(0) && (Log() << Verbose(0) << "REJECT: Base line is higher: Nothing to do." << endl);
-      return 0.;
-    }
-  }
-}
-;
-
-/** For a given baseline and its two connected triangles, flips the baseline.
- * I.e. we create the new baseline between the other two endpoints of these four
- * endpoints and reconstruct the two triangles accordingly.
- * \param *out output stream for debugging
- * \param *Base line to be flipped
- * \return pointer to allocated new baseline - flipping successful, NULL - something went awry
- */
-class BoundaryLineSet * Tesselation::FlipBaseline(class BoundaryLineSet *Base)
-{
-  Info FunctionInfo(__func__);
-  class BoundaryLineSet *OldLines[4], *NewLine;
-  class BoundaryPointSet *OldPoints[2];
-  Vector BaseLineNormal;
-  int OldTriangleNrs[2], OldBaseLineNr;
-  int i, m;
-
-  // calculate NormalVector for later use
-  BaseLineNormal.Zero();
-  if (Base->triangles.size() < 2) {
-    DoeLog(1) && (eLog() << Verbose(1) << "Less than two triangles are attached to this baseline!" << endl);
-    return NULL;
-  }
-  for (TriangleMap::iterator runner = Base->triangles.begin(); runner != Base->triangles.end(); runner++) {
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Adding NormalVector " << runner->second->NormalVector << " of triangle " << *(runner->second) << "." << endl);
-    BaseLineNormal += (runner->second->NormalVector);
-  }
-  BaseLineNormal.Scale(-1. / 2.); // has to point inside for BoundaryTriangleSet::GetNormalVector()
-
-  // get the two triangles
-  // gather four endpoints and four lines
-  for (int j = 0; j < 4; j++)
-    OldLines[j] = NULL;
-  for (int j = 0; j < 2; j++)
-    OldPoints[j] = NULL;
-  i = 0;
-  m = 0;
-  DoLog(0) && (Log() << Verbose(0) << "The four old lines are: ");
-  for (TriangleMap::iterator runner = Base->triangles.begin(); runner != Base->triangles.end(); runner++)
-    for (int j = 0; j < 3; j++) // all of their endpoints and baselines
-      if (runner->second->lines[j] != Base) { // pick not the central baseline
-        OldLines[i++] = runner->second->lines[j];
-        DoLog(0) && (Log() << Verbose(0) << *runner->second->lines[j] << "\t");
-      }
-  DoLog(0) && (Log() << Verbose(0) << endl);
-  DoLog(0) && (Log() << Verbose(0) << "The two old points are: ");
-  for (TriangleMap::iterator runner = Base->triangles.begin(); runner != Base->triangles.end(); runner++)
-    for (int j = 0; j < 3; j++) // all of their endpoints and baselines
-      if (!Base->ContainsBoundaryPoint(runner->second->endpoints[j])) { // and neither of its endpoints
-        OldPoints[m++] = runner->second->endpoints[j];
-        DoLog(0) && (Log() << Verbose(0) << *runner->second->endpoints[j] << "\t");
-      }
-  DoLog(0) && (Log() << Verbose(0) << endl);
-
-  // check whether everything is in place to create new lines and triangles
-  if (i < 4) {
-    DoeLog(1) && (eLog() << Verbose(1) << "We have not gathered enough baselines!" << endl);
-    return NULL;
-  }
-  for (int j = 0; j < 4; j++)
-    if (OldLines[j] == NULL) {
-      DoeLog(1) && (eLog() << Verbose(1) << "We have not gathered enough baselines!" << endl);
-      return NULL;
-    }
-  for (int j = 0; j < 2; j++)
-    if (OldPoints[j] == NULL) {
-      DoeLog(1) && (eLog() << Verbose(1) << "We have not gathered enough endpoints!" << endl);
-      return NULL;
-    }
-
-  // remove triangles and baseline removes itself
-  DoLog(0) && (Log() << Verbose(0) << "INFO: Deleting baseline " << *Base << " from global list." << endl);
-  OldBaseLineNr = Base->Nr;
-  m = 0;
-  // first obtain all triangle to delete ... (otherwise we pull the carpet (Base) from under the for-loop's feet)
-  list <BoundaryTriangleSet *> TrianglesOfBase;
-  for (TriangleMap::iterator runner = Base->triangles.begin(); runner != Base->triangles.end(); ++runner)
-    TrianglesOfBase.push_back(runner->second);
-  // .. then delete each triangle (which deletes the line as well)
-  for (list <BoundaryTriangleSet *>::iterator runner = TrianglesOfBase.begin(); !TrianglesOfBase.empty(); runner = TrianglesOfBase.begin()) {
-    DoLog(0) && (Log() << Verbose(0) << "INFO: Deleting triangle " << *(*runner) << "." << endl);
-    OldTriangleNrs[m++] = (*runner)->Nr;
-    RemoveTesselationTriangle((*runner));
-    TrianglesOfBase.erase(runner);
-  }
-
-  // construct new baseline (with same number as old one)
-  BPS[0] = OldPoints[0];
-  BPS[1] = OldPoints[1];
-  NewLine = new class BoundaryLineSet(BPS, OldBaseLineNr);
-  LinesOnBoundary.insert(LinePair(OldBaseLineNr, NewLine)); // no need for check for unique insertion as NewLine is definitely a new one
-  DoLog(0) && (Log() << Verbose(0) << "INFO: Created new baseline " << *NewLine << "." << endl);
-
-  // construct new triangles with flipped baseline
-  i = -1;
-  if (OldLines[0]->IsConnectedTo(OldLines[2]))
-    i = 2;
-  if (OldLines[0]->IsConnectedTo(OldLines[3]))
-    i = 3;
-  if (i != -1) {
-    BLS[0] = OldLines[0];
-    BLS[1] = OldLines[i];
-    BLS[2] = NewLine;
-    BTS = new class BoundaryTriangleSet(BLS, OldTriangleNrs[0]);
-    BTS->GetNormalVector(BaseLineNormal);
-    AddTesselationTriangle(OldTriangleNrs[0]);
-    DoLog(0) && (Log() << Verbose(0) << "INFO: Created new triangle " << *BTS << "." << endl);
-
-    BLS[0] = (i == 2 ? OldLines[3] : OldLines[2]);
-    BLS[1] = OldLines[1];
-    BLS[2] = NewLine;
-    BTS = new class BoundaryTriangleSet(BLS, OldTriangleNrs[1]);
-    BTS->GetNormalVector(BaseLineNormal);
-    AddTesselationTriangle(OldTriangleNrs[1]);
-    DoLog(0) && (Log() << Verbose(0) << "INFO: Created new triangle " << *BTS << "." << endl);
-  } else {
-    DoeLog(0) && (eLog() << Verbose(0) << "The four old lines do not connect, something's utterly wrong here!" << endl);
-    return NULL;
-  }
-
-  return NewLine;
-}
-;
-
-/** Finds the second point of starting triangle.
- * \param *a first node
- * \param Oben vector indicating the outside
- * \param OptCandidate reference to recommended candidate on return
- * \param Storage[3] array storing angles and other candidate information
- * \param RADIUS radius of virtual sphere
- * \param *LC LinkedCell structure with neighbouring points
- */
-void Tesselation::FindSecondPointForTesselation(TesselPoint* a, Vector Oben, TesselPoint*& OptCandidate, double Storage[3], double RADIUS, const LinkedCell *LC)
-{
-  Info FunctionInfo(__func__);
-  Vector AngleCheck;
-  class TesselPoint* Candidate = NULL;
-  double norm = -1.;
-  double angle = 0.;
-  int N[NDIM];
-  int Nlower[NDIM];
-  int Nupper[NDIM];
-
-  if (LC->SetIndexToNode(a)) { // get cell for the starting point
-    for (int i = 0; i < NDIM; i++) // store indices of this cell
-      N[i] = LC->n[i];
-  } else {
-    DoeLog(1) && (eLog() << Verbose(1) << "Point " << *a << " is not found in cell " << LC->index << "." << endl);
-    return;
-  }
-  // then go through the current and all neighbouring cells and check the contained points for possible candidates
-  for (int i = 0; i < NDIM; i++) {
-    Nlower[i] = ((N[i] - 1) >= 0) ? N[i] - 1 : 0;
-    Nupper[i] = ((N[i] + 1) < LC->N[i]) ? N[i] + 1 : LC->N[i] - 1;
-  }
-  DoLog(0) && (Log() << Verbose(0) << "LC Intervals from [" << N[0] << "<->" << LC->N[0] << ", " << N[1] << "<->" << LC->N[1] << ", " << N[2] << "<->" << LC->N[2] << "] :" << " [" << Nlower[0] << "," << Nupper[0] << "], " << " [" << Nlower[1] << "," << Nupper[1] << "], " << " [" << Nlower[2] << "," << Nupper[2] << "], " << endl);
-
-  for (LC->n[0] = Nlower[0]; LC->n[0] <= Nupper[0]; LC->n[0]++)
-    for (LC->n[1] = Nlower[1]; LC->n[1] <= Nupper[1]; LC->n[1]++)
-      for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
-        const TesselPointSTLList *List = LC->GetCurrentCell();
-        //Log() << Verbose(1) << "Current cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " with No. " << LC->index << "." << endl;
-        if (List != NULL) {
-          for (TesselPointSTLList::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
-            Candidate = (*Runner);
-            // check if we only have one unique point yet ...
-            if (a != Candidate) {
-              // Calculate center of the circle with radius RADIUS through points a and Candidate
-              Vector OrthogonalizedOben, aCandidate, Center;
-              double distance, scaleFactor;
-
-              OrthogonalizedOben = Oben;
-              aCandidate = (a->getPosition()) - (Candidate->getPosition());
-              OrthogonalizedOben.ProjectOntoPlane(aCandidate);
-              OrthogonalizedOben.Normalize();
-              distance = 0.5 * aCandidate.Norm();
-              scaleFactor = sqrt(((RADIUS * RADIUS) - (distance * distance)));
-              OrthogonalizedOben.Scale(scaleFactor);
-
-              Center = 0.5 * ((Candidate->getPosition()) + (a->getPosition()));
-              Center += OrthogonalizedOben;
-
-              AngleCheck = Center - (a->getPosition());
-              norm = aCandidate.Norm();
-              // second point shall have smallest angle with respect to Oben vector
-              if (norm < RADIUS * 2.) {
-                angle = AngleCheck.Angle(Oben);
-                if (angle < Storage[0]) {
-                  //Log() << Verbose(1) << "Old values of Storage: %lf %lf \n", Storage[0], Storage[1]);
-                  DoLog(1) && (Log() << Verbose(1) << "Current candidate is " << *Candidate << ": Is a better candidate with distance " << norm << " and angle " << angle << " to oben " << Oben << ".\n");
-                  OptCandidate = Candidate;
-                  Storage[0] = angle;
-                  //Log() << Verbose(1) << "Changing something in Storage: %lf %lf. \n", Storage[0], Storage[2]);
-                } else {
-                  //Log() << Verbose(1) << "Current candidate is " << *Candidate << ": Looses with angle " << angle << " to a better candidate " << *OptCandidate << endl;
-                }
-              } else {
-                //Log() << Verbose(1) << "Current candidate is " << *Candidate << ": Refused due to Radius " << norm << endl;
-              }
-            } else {
-              //Log() << Verbose(1) << "Current candidate is " << *Candidate << ": Candidate is equal to first endpoint." << *a << "." << endl;
-            }
-          }
-        } else {
-          DoLog(0) && (Log() << Verbose(0) << "Linked cell list is empty." << endl);
-        }
-      }
-}
-;
-
-/** This recursive function finds a third point, to form a triangle with two given ones.
- * Note that this function is for the starting triangle.
- * The idea is as follows: A sphere with fixed radius is (almost) uniquely defined in space by three points
- * that sit on its boundary. Hence, when two points are given and we look for the (next) third point, then
- * the center of the sphere is still fixed up to a single parameter. The band of possible values
- * describes a circle in 3D-space. The old center of the sphere for the current base triangle gives
- * us the "null" on this circle, the new center of the candidate point will be some way along this
- * circle. The shorter the way the better is the candidate. Note that the direction is clearly given
- * by the normal vector of the base triangle that always points outwards by construction.
- * Hence, we construct a Center of this circle which sits right in the middle of the current base line.
- * We construct the normal vector that defines the plane this circle lies in, it is just in the
- * direction of the baseline. And finally, we need the radius of the circle, which is given by the rest
- * with respect to the length of the baseline and the sphere's fixed \a RADIUS.
- * Note that there is one difficulty: The circumcircle is uniquely defined, but for the circumsphere's center
- * there are two possibilities which becomes clear from the construction as seen below. Hence, we must check
- * both.
- * Note also that the acos() function is not unique on [0, 2.*M_PI). Hence, we need an additional check
- * to decide for one of the two possible angles. Therefore we need a SearchDirection and to make this check
- * sensible we need OldSphereCenter to be orthogonal to it. Either we construct SearchDirection orthogonal
- * right away, or -- what we do here -- we rotate the relative sphere centers such that this orthogonality
- * holds. Then, the normalized projection onto the SearchDirection is either +1 or -1 and thus states whether
- * the angle is uniquely in either (0,M_PI] or [M_PI, 2.*M_PI).
- * @param NormalVector normal direction of the base triangle (here the unit axis vector, \sa FindStartingTriangle())
- * @param SearchDirection general direction where to search for the next point, relative to center of BaseLine
- * @param OldSphereCenter center of sphere for base triangle, relative to center of BaseLine, giving null angle for the parameter circle
- * @param CandidateLine CandidateForTesselation with the current base line and list of candidates and ShortestAngle
- * @param ThirdPoint third point to avoid in search
- * @param RADIUS radius of sphere
- * @param *LC LinkedCell structure with neighbouring points
- */
-void Tesselation::FindThirdPointForTesselation(const Vector &NormalVector, const Vector &SearchDirection, const Vector &OldSphereCenter, CandidateForTesselation &CandidateLine, const class BoundaryPointSet * const ThirdPoint, const double RADIUS, const LinkedCell *LC) const
-{
-  Info FunctionInfo(__func__);
-  Vector CircleCenter; // center of the circle, i.e. of the band of sphere's centers
-  Vector CirclePlaneNormal; // normal vector defining the plane this circle lives in
-  Vector SphereCenter;
-  Vector NewSphereCenter; // center of the sphere defined by the two points of BaseLine and the one of Candidate, first possibility
-  Vector OtherNewSphereCenter; // center of the sphere defined by the two points of BaseLine and the one of Candidate, second possibility
-  Vector NewNormalVector; // normal vector of the Candidate's triangle
-  Vector helper, OptCandidateCenter, OtherOptCandidateCenter;
-  Vector RelativeOldSphereCenter;
-  Vector NewPlaneCenter;
-  double CircleRadius; // radius of this circle
-  double radius;
-  double otherradius;
-  double alpha, Otheralpha; // angles (i.e. parameter for the circle).
-  int N[NDIM], Nlower[NDIM], Nupper[NDIM];
-  TesselPoint *Candidate = NULL;
-
-  DoLog(1) && (Log() << Verbose(1) << "INFO: NormalVector of BaseTriangle is " << NormalVector << "." << endl);
-
-  // copy old center
-  CandidateLine.OldCenter = OldSphereCenter;
-  CandidateLine.ThirdPoint = ThirdPoint;
-  CandidateLine.pointlist.clear();
-
-  // construct center of circle
-  CircleCenter = 0.5 * ((CandidateLine.BaseLine->endpoints[0]->node->getPosition()) +
-                        (CandidateLine.BaseLine->endpoints[1]->node->getPosition()));
-
-  // construct normal vector of circle
-  CirclePlaneNormal = (CandidateLine.BaseLine->endpoints[0]->node->getPosition()) -
-                      (CandidateLine.BaseLine->endpoints[1]->node->getPosition());
-
-  RelativeOldSphereCenter = OldSphereCenter - CircleCenter;
-
-  // calculate squared radius TesselPoint *ThirdPoint,f circle
-  radius = CirclePlaneNormal.NormSquared() / 4.;
-  if (radius < RADIUS * RADIUS) {
-    CircleRadius = RADIUS * RADIUS - radius;
-    CirclePlaneNormal.Normalize();
-    DoLog(1) && (Log() << Verbose(1) << "INFO: CircleCenter is at " << CircleCenter << ", CirclePlaneNormal is " << CirclePlaneNormal << " with circle radius " << sqrt(CircleRadius) << "." << endl);
-
-    // test whether old center is on the band's plane
-    if (fabs(RelativeOldSphereCenter.ScalarProduct(CirclePlaneNormal)) > HULLEPSILON) {
-      DoeLog(1) && (eLog() << Verbose(1) << "Something's very wrong here: RelativeOldSphereCenter is not on the band's plane as desired by " << fabs(RelativeOldSphereCenter.ScalarProduct(CirclePlaneNormal)) << "!" << endl);
-      RelativeOldSphereCenter.ProjectOntoPlane(CirclePlaneNormal);
-    }
-    radius = RelativeOldSphereCenter.NormSquared();
-    if (fabs(radius - CircleRadius) < HULLEPSILON) {
-      DoLog(1) && (Log() << Verbose(1) << "INFO: RelativeOldSphereCenter is at " << RelativeOldSphereCenter << "." << endl);
-
-      // check SearchDirection
-      DoLog(1) && (Log() << Verbose(1) << "INFO: SearchDirection is " << SearchDirection << "." << endl);
-      if (fabs(RelativeOldSphereCenter.ScalarProduct(SearchDirection)) > HULLEPSILON) { // rotated the wrong way!
-        DoeLog(1) && (eLog() << Verbose(1) << "SearchDirection and RelativeOldSphereCenter are not orthogonal!" << endl);
-      }
-
-      // get cell for the starting point
-      if (LC->SetIndexToVector(CircleCenter)) {
-        for (int i = 0; i < NDIM; i++) // store indices of this cell
-          N[i] = LC->n[i];
-        //Log() << Verbose(1) << "INFO: Center cell is " << N[0] << ", " << N[1] << ", " << N[2] << " with No. " << LC->index << "." << endl;
-      } else {
-        DoeLog(1) && (eLog() << Verbose(1) << "Vector " << CircleCenter << " is outside of LinkedCell's bounding box." << endl);
-        return;
-      }
-      // then go through the current and all neighbouring cells and check the contained points for possible candidates
-      //Log() << Verbose(1) << "LC Intervals:";
-      for (int i = 0; i < NDIM; i++) {
-        Nlower[i] = ((N[i] - 1) >= 0) ? N[i] - 1 : 0;
-        Nupper[i] = ((N[i] + 1) < LC->N[i]) ? N[i] + 1 : LC->N[i] - 1;
-        //Log() << Verbose(0) << " [" << Nlower[i] << "," << Nupper[i] << "] ";
-      }
-      //Log() << Verbose(0) << endl;
-      for (LC->n[0] = Nlower[0]; LC->n[0] <= Nupper[0]; LC->n[0]++)
-        for (LC->n[1] = Nlower[1]; LC->n[1] <= Nupper[1]; LC->n[1]++)
-          for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
-            const TesselPointSTLList *List = LC->GetCurrentCell();
-            //Log() << Verbose(1) << "Current cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " with No. " << LC->index << "." << endl;
-            if (List != NULL) {
-              for (TesselPointSTLList::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
-                Candidate = (*Runner);
-
-                // check for three unique points
-                DoLog(2) && (Log() << Verbose(2) << "INFO: Current Candidate is " << *Candidate << " for BaseLine " << *CandidateLine.BaseLine << " with OldSphereCenter " << OldSphereCenter << "." << endl);
-                if ((Candidate != CandidateLine.BaseLine->endpoints[0]->node) && (Candidate != CandidateLine.BaseLine->endpoints[1]->node)) {
-
-                  // find center on the plane
-                  GetCenterofCircumcircle(NewPlaneCenter, CandidateLine.BaseLine->endpoints[0]->node->getPosition(), CandidateLine.BaseLine->endpoints[1]->node->getPosition(), Candidate->getPosition());
-                  DoLog(1) && (Log() << Verbose(1) << "INFO: NewPlaneCenter is " << NewPlaneCenter << "." << endl);
-
-                  try {
-                    NewNormalVector = Plane((CandidateLine.BaseLine->endpoints[0]->node->getPosition()),
-                                            (CandidateLine.BaseLine->endpoints[1]->node->getPosition()),
-                                            (Candidate->getPosition())).getNormal();
-                    DoLog(1) && (Log() << Verbose(1) << "INFO: NewNormalVector is " << NewNormalVector << "." << endl);
-                    radius = CandidateLine.BaseLine->endpoints[0]->node->DistanceSquared(NewPlaneCenter);
-                    DoLog(1) && (Log() << Verbose(1) << "INFO: CircleCenter is at " << CircleCenter << ", CirclePlaneNormal is " << CirclePlaneNormal << " with circle radius " << sqrt(CircleRadius) << "." << endl);
-                    DoLog(1) && (Log() << Verbose(1) << "INFO: SearchDirection is " << SearchDirection << "." << endl);
-                    DoLog(1) && (Log() << Verbose(1) << "INFO: Radius of CircumCenterCircle is " << radius << "." << endl);
-                    if (radius < RADIUS * RADIUS) {
-                      otherradius = CandidateLine.BaseLine->endpoints[1]->node->DistanceSquared(NewPlaneCenter);
-                      if (fabs(radius - otherradius) < HULLEPSILON) {
-                        // construct both new centers
-                        NewSphereCenter = NewPlaneCenter;
-                        OtherNewSphereCenter= NewPlaneCenter;
-                        helper = NewNormalVector;
-                        helper.Scale(sqrt(RADIUS * RADIUS - radius));
-                        DoLog(2) && (Log() << Verbose(2) << "INFO: Distance of NewPlaneCenter " << NewPlaneCenter << " to either NewSphereCenter is " << helper.Norm() << " of vector " << helper << " with sphere radius " << RADIUS << "." << endl);
-                        NewSphereCenter += helper;
-                        DoLog(2) && (Log() << Verbose(2) << "INFO: NewSphereCenter is at " << NewSphereCenter << "." << endl);
-                        // OtherNewSphereCenter is created by the same vector just in the other direction
-                        helper.Scale(-1.);
-                        OtherNewSphereCenter += helper;
-                        DoLog(2) && (Log() << Verbose(2) << "INFO: OtherNewSphereCenter is at " << OtherNewSphereCenter << "." << endl);
-                        alpha = GetPathLengthonCircumCircle(CircleCenter, CirclePlaneNormal, CircleRadius, NewSphereCenter, OldSphereCenter, NormalVector, SearchDirection, HULLEPSILON);
-                        Otheralpha = GetPathLengthonCircumCircle(CircleCenter, CirclePlaneNormal, CircleRadius, OtherNewSphereCenter, OldSphereCenter, NormalVector, SearchDirection, HULLEPSILON);
-                        if ((ThirdPoint != NULL) && (Candidate == ThirdPoint->node)) { // in that case only the other circlecenter is valid
-                          if (OldSphereCenter.DistanceSquared(NewSphereCenter) < OldSphereCenter.DistanceSquared(OtherNewSphereCenter))
-                            alpha = Otheralpha;
-                        } else
-                          alpha = min(alpha, Otheralpha);
-                        // if there is a better candidate, drop the current list and add the new candidate
-                        // otherwise ignore the new candidate and keep the list
-                        if (CandidateLine.ShortestAngle > (alpha - HULLEPSILON)) {
-                          if (fabs(alpha - Otheralpha) > MYEPSILON) {
-                            CandidateLine.OptCenter = NewSphereCenter;
-                            CandidateLine.OtherOptCenter = OtherNewSphereCenter;
-                          } else {
-                            CandidateLine.OptCenter = OtherNewSphereCenter;
-                            CandidateLine.OtherOptCenter = NewSphereCenter;
-                          }
-                          // if there is an equal candidate, add it to the list without clearing the list
-                          if ((CandidateLine.ShortestAngle - HULLEPSILON) < alpha) {
-                            CandidateLine.pointlist.push_back(Candidate);
-                            DoLog(0) && (Log() << Verbose(0) << "ACCEPT: We have found an equally good candidate: " << *(Candidate) << " with " << alpha << " and circumsphere's center at " << CandidateLine.OptCenter << "." << endl);
-                          } else {
-                            // remove all candidates from the list and then the list itself
-                            CandidateLine.pointlist.clear();
-                            CandidateLine.pointlist.push_back(Candidate);
-                            DoLog(0) && (Log() << Verbose(0) << "ACCEPT: We have found a better candidate: " << *(Candidate) << " with " << alpha << " and circumsphere's center at " << CandidateLine.OptCenter << "." << endl);
-                          }
-                          CandidateLine.ShortestAngle = alpha;
-                          DoLog(0) && (Log() << Verbose(0) << "INFO: There are " << CandidateLine.pointlist.size() << " candidates in the list now." << endl);
-                        } else {
-                          if ((Candidate != NULL) && (CandidateLine.pointlist.begin() != CandidateLine.pointlist.end())) {
-                            DoLog(1) && (Log() << Verbose(1) << "REJECT: Old candidate " << *(*CandidateLine.pointlist.begin()) << " with " << CandidateLine.ShortestAngle << " is better than new one " << *Candidate << " with " << alpha << " ." << endl);
-                          } else {
-                            DoLog(1) && (Log() << Verbose(1) << "REJECT: Candidate " << *Candidate << " with " << alpha << " was rejected." << endl);
-                          }
-                        }
-                      } else {
-                        DoeLog(0) && (eLog() << Verbose(1) << "REJECT: Distance to center of circumcircle is not the same from each corner of the triangle: " << fabs(radius - otherradius) << endl);
-                      }
-                    } else {
-                      DoLog(1) && (Log() << Verbose(1) << "REJECT: NewSphereCenter " << NewSphereCenter << " for " << *Candidate << " is too far away: " << radius << "." << endl);
-                    }
-                  }
-                  catch (LinearDependenceException &excp){
-                    Log() << Verbose(1) << boost::diagnostic_information(excp);
-                    Log() << Verbose(1) << "REJECT: Three points from " << *CandidateLine.BaseLine << " and Candidate " << *Candidate << " are linear-dependent." << endl;
-                  }
-                } else {
-                  if (ThirdPoint != NULL) {
-                    DoLog(1) && (Log() << Verbose(1) << "REJECT: Base triangle " << *CandidateLine.BaseLine << " and " << *ThirdPoint << " contains Candidate " << *Candidate << "." << endl);
-                  } else {
-                    DoLog(1) && (Log() << Verbose(1) << "REJECT: Base triangle " << *CandidateLine.BaseLine << " contains Candidate " << *Candidate << "." << endl);
-                  }
-                }
-              }
-            }
-          }
-    } else {
-      DoeLog(1) && (eLog() << Verbose(1) << "The projected center of the old sphere has radius " << radius << " instead of " << CircleRadius << "." << endl);
-    }
-  } else {
-    if (ThirdPoint != NULL)
-      DoLog(1) && (Log() << Verbose(1) << "Circumcircle for base line " << *CandidateLine.BaseLine << " and third node " << *ThirdPoint << " is too big!" << endl);
-    else
-      DoLog(1) && (Log() << Verbose(1) << "Circumcircle for base line " << *CandidateLine.BaseLine << " is too big!" << endl);
-  }
-
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Sorting candidate list ..." << endl);
-  if (CandidateLine.pointlist.size() > 1) {
-    CandidateLine.pointlist.unique();
-    CandidateLine.pointlist.sort(); //SortCandidates);
-  }
-
-  if ((!CandidateLine.pointlist.empty()) && (!CandidateLine.CheckValidity(RADIUS, LC))) {
-    DoeLog(0) && (eLog() << Verbose(0) << "There were other points contained in the rolling sphere as well!" << endl);
-    performCriticalExit();
-  }
-}
-;
-
-/** Finds the endpoint two lines are sharing.
- * \param *line1 first line
- * \param *line2 second line
- * \return point which is shared or NULL if none
- */
-class BoundaryPointSet *Tesselation::GetCommonEndpoint(const BoundaryLineSet * line1, const BoundaryLineSet * line2) const
-{
-  Info FunctionInfo(__func__);
-  const BoundaryLineSet * lines[2] = { line1, line2 };
-  class BoundaryPointSet *node = NULL;
-  PointMap OrderMap;
-  PointTestPair OrderTest;
-  for (int i = 0; i < 2; i++)
-    // for both lines
-    for (int j = 0; j < 2; j++) { // for both endpoints
-      OrderTest = OrderMap.insert(pair<int, class BoundaryPointSet *> (lines[i]->endpoints[j]->Nr, lines[i]->endpoints[j]));
-      if (!OrderTest.second) { // if insertion fails, we have common endpoint
-        node = OrderTest.first->second;
-        DoLog(1) && (Log() << Verbose(1) << "Common endpoint of lines " << *line1 << " and " << *line2 << " is: " << *node << "." << endl);
-        j = 2;
-        i = 2;
-        break;
-      }
-    }
-  return node;
-}
-;
-
-/** Finds the boundary points that are closest to a given Vector \a *x.
- * \param *out output stream for debugging
- * \param *x Vector to look from
- * \return map of BoundaryPointSet of closest points sorted by squared distance or NULL.
- */
-DistanceToPointMap * Tesselation::FindClosestBoundaryPointsToVector(const Vector &x, const LinkedCell* LC) const
-{
-  Info FunctionInfo(__func__);
-  PointMap::const_iterator FindPoint;
-  int N[NDIM], Nlower[NDIM], Nupper[NDIM];
-
-  if (LinesOnBoundary.empty()) {
-    DoeLog(1) && (eLog() << Verbose(1) << "There is no tesselation structure to compare the point with, please create one first." << endl);
-    return NULL;
-  }
-
-  // gather all points close to the desired one
-  LC->SetIndexToVector(x); // ignore status as we calculate bounds below sensibly
-  for (int i = 0; i < NDIM; i++) // store indices of this cell
-    N[i] = LC->n[i];
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Center cell is " << N[0] << ", " << N[1] << ", " << N[2] << " with No. " << LC->index << "." << endl);
-  DistanceToPointMap * points = new DistanceToPointMap;
-  LC->GetNeighbourBounds(Nlower, Nupper);
-  //Log() << Verbose(1) << endl;
-  for (LC->n[0] = Nlower[0]; LC->n[0] <= Nupper[0]; LC->n[0]++)
-    for (LC->n[1] = Nlower[1]; LC->n[1] <= Nupper[1]; LC->n[1]++)
-      for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
-        const TesselPointSTLList *List = LC->GetCurrentCell();
-        //Log() << Verbose(1) << "The current cell " << LC->n[0] << "," << LC->n[1] << "," << LC->n[2] << endl;
-        if (List != NULL) {
-          for (TesselPointSTLList::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
-            FindPoint = PointsOnBoundary.find((*Runner)->getNr());
-            if (FindPoint != PointsOnBoundary.end()) {
-              points->insert(DistanceToPointPair(FindPoint->second->node->DistanceSquared(x), FindPoint->second));
-              DoLog(1) && (Log() << Verbose(1) << "INFO: Putting " << *FindPoint->second << " into the list." << endl);
-            }
-          }
-        } else {
-          DoeLog(1) && (eLog() << Verbose(1) << "The current cell " << LC->n[0] << "," << LC->n[1] << "," << LC->n[2] << " is invalid!" << endl);
-        }
-      }
-
-  // check whether we found some points
-  if (points->empty()) {
-    DoeLog(1) && (eLog() << Verbose(1) << "There is no nearest point: too far away from the surface." << endl);
-    delete (points);
-    return NULL;
-  }
-  return points;
-}
-;
-
-/** Finds the boundary line that is closest to a given Vector \a *x.
- * \param *out output stream for debugging
- * \param *x Vector to look from
- * \return closest BoundaryLineSet or NULL in degenerate case.
- */
-BoundaryLineSet * Tesselation::FindClosestBoundaryLineToVector(const Vector &x, const LinkedCell* LC) const
-{
-  Info FunctionInfo(__func__);
-  // get closest points
-  DistanceToPointMap * points = FindClosestBoundaryPointsToVector(x, LC);
-  if (points == NULL) {
-    DoeLog(1) && (eLog() << Verbose(1) << "There is no nearest point: too far away from the surface." << endl);
-    return NULL;
-  }
-
-  // for each point, check its lines, remember closest
-  DoLog(1) && (Log() << Verbose(1) << "Finding closest BoundaryLine to " << x << " ... " << endl);
-  BoundaryLineSet *ClosestLine = NULL;
-  double MinDistance = -1.;
-  Vector helper;
-  Vector Center;
-  Vector BaseLine;
-  for (DistanceToPointMap::iterator Runner = points->begin(); Runner != points->end(); Runner++) {
-    for (LineMap::iterator LineRunner = Runner->second->lines.begin(); LineRunner != Runner->second->lines.end(); LineRunner++) {
-      // calculate closest point on line to desired point
-      helper = 0.5 * (((LineRunner->second)->endpoints[0]->node->getPosition()) +
-                      ((LineRunner->second)->endpoints[1]->node->getPosition()));
-      Center = (x) - helper;
-      BaseLine = ((LineRunner->second)->endpoints[0]->node->getPosition()) -
-                 ((LineRunner->second)->endpoints[1]->node->getPosition());
-      Center.ProjectOntoPlane(BaseLine);
-      const double distance = Center.NormSquared();
-      if ((ClosestLine == NULL) || (distance < MinDistance)) {
-        // additionally calculate intersection on line (whether it's on the line section or not)
-        helper = (x) - ((LineRunner->second)->endpoints[0]->node->getPosition()) - Center;
-        const double lengthA = helper.ScalarProduct(BaseLine);
-        helper = (x) - ((LineRunner->second)->endpoints[1]->node->getPosition()) - Center;
-        const double lengthB = helper.ScalarProduct(BaseLine);
-        if (lengthB * lengthA < 0) { // if have different sign
-          ClosestLine = LineRunner->second;
-          MinDistance = distance;
-          DoLog(1) && (Log() << Verbose(1) << "ACCEPT: New closest line is " << *ClosestLine << " with projected distance " << MinDistance << "." << endl);
-        } else {
-          DoLog(1) && (Log() << Verbose(1) << "REJECT: Intersection is outside of the line section: " << lengthA << " and " << lengthB << "." << endl);
-        }
-      } else {
-        DoLog(1) && (Log() << Verbose(1) << "REJECT: Point is too further away than present line: " << distance << " >> " << MinDistance << "." << endl);
-      }
-    }
-  }
-  delete (points);
-  // check whether closest line is "too close" :), then it's inside
-  if (ClosestLine == NULL) {
-    DoLog(0) && (Log() << Verbose(0) << "Is the only point, no one else is closeby." << endl);
-    return NULL;
-  }
-  return ClosestLine;
-}
-;
-
-/** Finds the triangle that is closest to a given Vector \a *x.
- * \param *out output stream for debugging
- * \param *x Vector to look from
- * \return BoundaryTriangleSet of nearest triangle or NULL.
- */
-TriangleList * Tesselation::FindClosestTrianglesToVector(const Vector &x, const LinkedCell* LC) const
-{
-  Info FunctionInfo(__func__);
-  // get closest points
-  DistanceToPointMap * points = FindClosestBoundaryPointsToVector(x, LC);
-  if (points == NULL) {
-    DoeLog(1) && (eLog() << Verbose(1) << "There is no nearest point: too far away from the surface." << endl);
-    return NULL;
-  }
-
-  // for each point, check its lines, remember closest
-  DoLog(1) && (Log() << Verbose(1) << "Finding closest BoundaryTriangle to " << x << " ... " << endl);
-  LineSet ClosestLines;
-  double MinDistance = 1e+16;
-  Vector BaseLineIntersection;
-  Vector Center;
-  Vector BaseLine;
-  Vector BaseLineCenter;
-  for (DistanceToPointMap::iterator Runner = points->begin(); Runner != points->end(); Runner++) {
-    for (LineMap::iterator LineRunner = Runner->second->lines.begin(); LineRunner != Runner->second->lines.end(); LineRunner++) {
-
-      BaseLine = ((LineRunner->second)->endpoints[0]->node->getPosition()) -
-                 ((LineRunner->second)->endpoints[1]->node->getPosition());
-      const double lengthBase = BaseLine.NormSquared();
-
-      BaseLineIntersection = (x) - ((LineRunner->second)->endpoints[0]->node->getPosition());
-      const double lengthEndA = BaseLineIntersection.NormSquared();
-
-      BaseLineIntersection = (x) - ((LineRunner->second)->endpoints[1]->node->getPosition());
-      const double lengthEndB = BaseLineIntersection.NormSquared();
-
-      if ((lengthEndA > lengthBase) || (lengthEndB > lengthBase) || ((lengthEndA < MYEPSILON) || (lengthEndB < MYEPSILON))) { // intersection would be outside, take closer endpoint
-        const double lengthEnd = std::min(lengthEndA, lengthEndB);
-        if (lengthEnd - MinDistance < -MYEPSILON) { // new best line
-          ClosestLines.clear();
-          ClosestLines.insert(LineRunner->second);
-          MinDistance = lengthEnd;
-          DoLog(1) && (Log() << Verbose(1) << "ACCEPT: Line " << *LineRunner->second << " to endpoint " << *LineRunner->second->endpoints[0]->node << " is closer with " << lengthEnd << "." << endl);
-        } else if (fabs(lengthEnd - MinDistance) < MYEPSILON) { // additional best candidate
-          ClosestLines.insert(LineRunner->second);
-          DoLog(1) && (Log() << Verbose(1) << "ACCEPT: Line " << *LineRunner->second << " to endpoint " << *LineRunner->second->endpoints[1]->node << " is equally good with " << lengthEnd << "." << endl);
-        } else { // line is worse
-          DoLog(1) && (Log() << Verbose(1) << "REJECT: Line " << *LineRunner->second << " to either endpoints is further away than present closest line candidate: " << lengthEndA << ", " << lengthEndB << ", and distance is longer than baseline:" << lengthBase << "." << endl);
-        }
-      } else { // intersection is closer, calculate
-        // calculate closest point on line to desired point
-        BaseLineIntersection = (x) - ((LineRunner->second)->endpoints[1]->node->getPosition());
-        Center = BaseLineIntersection;
-        Center.ProjectOntoPlane(BaseLine);
-        BaseLineIntersection -= Center;
-        const double distance = BaseLineIntersection.NormSquared();
-        if (Center.NormSquared() > BaseLine.NormSquared()) {
-          DoeLog(0) && (eLog() << Verbose(0) << "Algorithmic error: In second case we have intersection outside of baseline!" << endl);
-        }
-        if ((ClosestLines.empty()) || (distance < MinDistance)) {
-          ClosestLines.insert(LineRunner->second);
-          MinDistance = distance;
-          DoLog(1) && (Log() << Verbose(1) << "ACCEPT: Intersection in between endpoints, new closest line " << *LineRunner->second << " is " << *ClosestLines.begin() << " with projected distance " << MinDistance << "." << endl);
-        } else {
-          DoLog(2) && (Log() << Verbose(2) << "REJECT: Point is further away from line " << *LineRunner->second << " than present closest line: " << distance << " >> " << MinDistance << "." << endl);
-        }
-      }
-    }
-  }
-  delete (points);
-
-  // check whether closest line is "too close" :), then it's inside
-  if (ClosestLines.empty()) {
-    DoLog(0) && (Log() << Verbose(0) << "Is the only point, no one else is closeby." << endl);
-    return NULL;
-  }
-  TriangleList * candidates = new TriangleList;
-  for (LineSet::iterator LineRunner = ClosestLines.begin(); LineRunner != ClosestLines.end(); LineRunner++)
-    for (TriangleMap::iterator Runner = (*LineRunner)->triangles.begin(); Runner != (*LineRunner)->triangles.end(); Runner++) {
-      candidates->push_back(Runner->second);
-    }
-  return candidates;
-}
-;
-
-/** Finds closest triangle to a point.
- * This basically just takes care of the degenerate case, which is not handled in FindClosestTrianglesToPoint().
- * \param *out output stream for debugging
- * \param *x Vector to look from
- * \param &distance contains found distance on return
- * \return list of BoundaryTriangleSet of nearest triangles or NULL.
- */
-class BoundaryTriangleSet * Tesselation::FindClosestTriangleToVector(const Vector &x, const LinkedCell* LC) const
-{
-  Info FunctionInfo(__func__);
-  class BoundaryTriangleSet *result = NULL;
-  TriangleList *triangles = FindClosestTrianglesToVector(x, LC);
-  TriangleList candidates;
-  Vector Center;
-  Vector helper;
-
-  if ((triangles == NULL) || (triangles->empty()))
-    return NULL;
-
-  // go through all and pick the one with the best alignment to x
-  double MinAlignment = 2. * M_PI;
-  for (TriangleList::iterator Runner = triangles->begin(); Runner != triangles->end(); Runner++) {
-    (*Runner)->GetCenter(Center);
-    helper = (x) - Center;
-    const double Alignment = helper.Angle((*Runner)->NormalVector);
-    if (Alignment < MinAlignment) {
-      result = *Runner;
-      MinAlignment = Alignment;
-      DoLog(1) && (Log() << Verbose(1) << "ACCEPT: Triangle " << *result << " is better aligned with " << MinAlignment << "." << endl);
-    } else {
-      DoLog(1) && (Log() << Verbose(1) << "REJECT: Triangle " << *result << " is worse aligned with " << MinAlignment << "." << endl);
-    }
-  }
-  delete (triangles);
-
-  return result;
-}
-;
-
-/** Checks whether the provided Vector is within the Tesselation structure.
- * Basically calls Tesselation::GetDistanceToSurface() and checks the sign of the return value.
- * @param point of which to check the position
- * @param *LC LinkedCell structure
- *
- * @return true if the point is inside the Tesselation structure, false otherwise
- */
-bool Tesselation::IsInnerPoint(const Vector &Point, const LinkedCell* const LC) const
-{
-  Info FunctionInfo(__func__);
-  TriangleIntersectionList Intersections(Point, this, LC);
-
-  return Intersections.IsInside();
-}
-;
-
-/** Returns the distance to the surface given by the tesselation.
- * Calls FindClosestTriangleToVector() and checks whether the resulting triangle's BoundaryTriangleSet#NormalVector points
- * towards or away from the given \a &Point. Additionally, we check whether it's normal to the normal vector, i.e. on the
- * closest triangle's plane. Then, we have to check whether \a Point is inside the triangle or not to determine whether it's
- * an inside or outside point. This is done by calling BoundaryTriangleSet::GetIntersectionInsideTriangle().
- * In the end we additionally find the point on the triangle who was smallest distance to \a Point:
- *  -# Separate distance from point to center in vector in NormalDirection and on the triangle plane.
- *  -# Check whether vector on triangle plane points inside the triangle or crosses triangle bounds.
- *  -# If inside, take it to calculate closest distance
- *  -# If not, take intersection with BoundaryLine as distance
- *
- * @note distance is squared despite it still contains a sign to determine in-/outside!
- *
- * @param point of which to check the position
- * @param *LC LinkedCell structure
- *
- * @return >0 if outside, ==0 if on surface, <0 if inside
- */
-double Tesselation::GetDistanceSquaredToTriangle(const Vector &Point, const BoundaryTriangleSet* const triangle) const
-{
-  Info FunctionInfo(__func__);
-  Vector Center;
-  Vector helper;
-  Vector DistanceToCenter;
-  Vector Intersection;
-  double distance = 0.;
-
-  if (triangle == NULL) {// is boundary point or only point in point cloud?
-    DoLog(1) && (Log() << Verbose(1) << "No triangle given!" << endl);
-    return -1.;
-  } else {
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Closest triangle found is " << *triangle << " with normal vector " << triangle->NormalVector << "." << endl);
-  }
-
-  triangle->GetCenter(Center);
-  DoLog(2) && (Log() << Verbose(2) << "INFO: Central point of the triangle is " << Center << "." << endl);
-  DistanceToCenter = Center - Point;
-  DoLog(2) && (Log() << Verbose(2) << "INFO: Vector from point to test to center is " << DistanceToCenter << "." << endl);
-
-  // check whether we are on boundary
-  if (fabs(DistanceToCenter.ScalarProduct(triangle->NormalVector)) < MYEPSILON) {
-    // calculate whether inside of triangle
-    DistanceToCenter = Point + triangle->NormalVector; // points outside
-    Center = Point - triangle->NormalVector; // points towards MolCenter
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Calling Intersection with " << Center << " and " << DistanceToCenter << "." << endl);
-    if (triangle->GetIntersectionInsideTriangle(Center, DistanceToCenter, Intersection)) {
-      DoLog(1) && (Log() << Verbose(1) << Point << " is inner point: sufficiently close to boundary, " << Intersection << "." << endl);
-      return 0.;
-    } else {
-      DoLog(1) && (Log() << Verbose(1) << Point << " is NOT an inner point: on triangle plane but outside of triangle bounds." << endl);
-      return false;
-    }
-  } else {
-    // calculate smallest distance
-    distance = triangle->GetClosestPointInsideTriangle(Point, Intersection);
-    DoLog(1) && (Log() << Verbose(1) << "Closest point on triangle is " << Intersection << "." << endl);
-
-    // then check direction to boundary
-    if (DistanceToCenter.ScalarProduct(triangle->NormalVector) > MYEPSILON) {
-      DoLog(1) && (Log() << Verbose(1) << Point << " is an inner point, " << distance << " below surface." << endl);
-      return -distance;
-    } else {
-      DoLog(1) && (Log() << Verbose(1) << Point << " is NOT an inner point, " << distance << " above surface." << endl);
-      return +distance;
-    }
-  }
-}
-;
-
-/** Calculates minimum distance from \a&Point to a tesselated surface.
- * Combines \sa FindClosestTrianglesToVector() and \sa GetDistanceSquaredToTriangle().
- * \param &Point point to calculate distance from
- * \param *LC needed for finding closest points fast
- * \return distance squared to closest point on surface
- */
-double Tesselation::GetDistanceToSurface(const Vector &Point, const LinkedCell* const LC) const
-{
-  Info FunctionInfo(__func__);
-  TriangleIntersectionList Intersections(Point, this, LC);
-
-  return Intersections.GetSmallestDistance();
-}
-;
-
-/** Calculates minimum distance from \a&Point to a tesselated surface.
- * Combines \sa FindClosestTrianglesToVector() and \sa GetDistanceSquaredToTriangle().
- * \param &Point point to calculate distance from
- * \param *LC needed for finding closest points fast
- * \return distance squared to closest point on surface
- */
-BoundaryTriangleSet * Tesselation::GetClosestTriangleOnSurface(const Vector &Point, const LinkedCell* const LC) const
-{
-  Info FunctionInfo(__func__);
-  TriangleIntersectionList Intersections(Point, this, LC);
-
-  return Intersections.GetClosestTriangle();
-}
-;
-
-/** Gets all points connected to the provided point by triangulation lines.
- *
- * @param *Point of which get all connected points
- *
- * @return set of the all points linked to the provided one
- */
-TesselPointSet * Tesselation::GetAllConnectedPoints(const TesselPoint* const Point) const
-{
-  Info FunctionInfo(__func__);
-  TesselPointSet *connectedPoints = new TesselPointSet;
-  class BoundaryPointSet *ReferencePoint = NULL;
-  TesselPoint* current;
-  bool takePoint = false;
-  // find the respective boundary point
-  PointMap::const_iterator PointRunner = PointsOnBoundary.find(Point->getNr());
-  if (PointRunner != PointsOnBoundary.end()) {
-    ReferencePoint = PointRunner->second;
-  } else {
-    DoeLog(2) && (eLog() << Verbose(2) << "GetAllConnectedPoints() could not find the BoundaryPoint belonging to " << *Point << "." << endl);
-    ReferencePoint = NULL;
-  }
-
-  // little trick so that we look just through lines connect to the BoundaryPoint
-  // OR fall-back to look through all lines if there is no such BoundaryPoint
-  const LineMap *Lines;
-  ;
-  if (ReferencePoint != NULL)
-    Lines = &(ReferencePoint->lines);
-  else
-    Lines = &LinesOnBoundary;
-  LineMap::const_iterator findLines = Lines->begin();
-  while (findLines != Lines->end()) {
-    takePoint = false;
-
-    if (findLines->second->endpoints[0]->Nr == Point->getNr()) {
-      takePoint = true;
-      current = findLines->second->endpoints[1]->node;
-    } else if (findLines->second->endpoints[1]->Nr == Point->getNr()) {
-      takePoint = true;
-      current = findLines->second->endpoints[0]->node;
-    }
-
-    if (takePoint) {
-      DoLog(1) && (Log() << Verbose(1) << "INFO: Endpoint " << *current << " of line " << *(findLines->second) << " is enlisted." << endl);
-      connectedPoints->insert(current);
-    }
-
-    findLines++;
-  }
-
-  if (connectedPoints->empty()) { // if have not found any points
-    DoeLog(1) && (eLog() << Verbose(1) << "We have not found any connected points to " << *Point << "." << endl);
-    return NULL;
-  }
-
-  return connectedPoints;
-}
-;
-
-/** Gets all points connected to the provided point by triangulation lines, ordered such that we have the circle round the point.
- * Maps them down onto the plane designated by the axis \a *Point and \a *Reference. The center of all points
- * connected in the tesselation to \a *Point is mapped to spherical coordinates with the zero angle being given
- * by the mapped down \a *Reference. Hence, the biggest and the smallest angles are those of the two shanks of the
- * triangle we are looking for.
- *
- * @param *out output stream for debugging
- * @param *SetOfNeighbours all points for which the angle should be calculated
- * @param *Point of which get all connected points
- * @param *Reference Reference vector for zero angle or NULL for no preference
- * @return list of the all points linked to the provided one
- */
-TesselPointList * Tesselation::GetCircleOfConnectedTriangles(TesselPointSet *SetOfNeighbours, const TesselPoint* const Point, const Vector &Reference) const
-{
-  Info FunctionInfo(__func__);
-  map<double, TesselPoint*> anglesOfPoints;
-  TesselPointList *connectedCircle = new TesselPointList;
-  Vector PlaneNormal;
-  Vector AngleZero;
-  Vector OrthogonalVector;
-  Vector helper;
-  const TesselPoint * const TrianglePoints[3] = { Point, NULL, NULL };
-  TriangleList *triangles = NULL;
-
-  if (SetOfNeighbours == NULL) {
-    DoeLog(2) && (eLog() << Verbose(2) << "Could not find any connected points!" << endl);
-    delete (connectedCircle);
-    return NULL;
-  }
-
-  // calculate central point
-  triangles = FindTriangles(TrianglePoints);
-  if ((triangles != NULL) && (!triangles->empty())) {
-    for (TriangleList::iterator Runner = triangles->begin(); Runner != triangles->end(); Runner++)
-      PlaneNormal += (*Runner)->NormalVector;
-  } else {
-    DoeLog(0) && (eLog() << Verbose(0) << "Could not find any triangles for point " << *Point << "." << endl);
-    performCriticalExit();
-  }
-  PlaneNormal.Scale(1.0 / triangles->size());
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Calculated PlaneNormal of all circle points is " << PlaneNormal << "." << endl);
-  PlaneNormal.Normalize();
-
-  // construct one orthogonal vector
-  AngleZero = (Reference) - (Point->getPosition());
-  AngleZero.ProjectOntoPlane(PlaneNormal);
-  if ((AngleZero.NormSquared() < MYEPSILON)) {
-    DoLog(1) && (Log() << Verbose(1) << "Using alternatively " << (*SetOfNeighbours->begin())->getPosition() << " as angle 0 referencer." << endl);
-    AngleZero = ((*SetOfNeighbours->begin())->getPosition()) - (Point->getPosition());
-    AngleZero.ProjectOntoPlane(PlaneNormal);
-    if (AngleZero.NormSquared() < MYEPSILON) {
-      DoeLog(0) && (eLog() << Verbose(0) << "CRITIAL: AngleZero is 0 even with alternative reference. The algorithm has to be changed here!" << endl);
-      performCriticalExit();
-    }
-  }
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Reference vector on this plane representing angle 0 is " << AngleZero << "." << endl);
-  if (AngleZero.NormSquared() > MYEPSILON)
-    OrthogonalVector = Plane(PlaneNormal, AngleZero,0).getNormal();
-  else
-    OrthogonalVector.MakeNormalTo(PlaneNormal);
-  DoLog(1) && (Log() << Verbose(1) << "INFO: OrthogonalVector on plane is " << OrthogonalVector << "." << endl);
-
-  // go through all connected points and calculate angle
-  for (TesselPointSet::iterator listRunner = SetOfNeighbours->begin(); listRunner != SetOfNeighbours->end(); listRunner++) {
-    helper = ((*listRunner)->getPosition()) - (Point->getPosition());
-    helper.ProjectOntoPlane(PlaneNormal);
-    double angle = GetAngle(helper, AngleZero, OrthogonalVector);
-    DoLog(0) && (Log() << Verbose(0) << "INFO: Calculated angle is " << angle << " for point " << **listRunner << "." << endl);
-    anglesOfPoints.insert(pair<double, TesselPoint*> (angle, (*listRunner)));
-  }
-
-  for (map<double, TesselPoint*>::iterator AngleRunner = anglesOfPoints.begin(); AngleRunner != anglesOfPoints.end(); AngleRunner++) {
-    connectedCircle->push_back(AngleRunner->second);
-  }
-
-  return connectedCircle;
-}
-
-/** Gets all points connected to the provided point by triangulation lines, ordered such that we have the circle round the point.
- * Maps them down onto the plane designated by the axis \a *Point and \a *Reference. The center of all points
- * connected in the tesselation to \a *Point is mapped to spherical coordinates with the zero angle being given
- * by the mapped down \a *Reference. Hence, the biggest and the smallest angles are those of the two shanks of the
- * triangle we are looking for.
- *
- * @param *SetOfNeighbours all points for which the angle should be calculated
- * @param *Point of which get all connected points
- * @param *Reference Reference vector for zero angle or (0,0,0) for no preference
- * @return list of the all points linked to the provided one
- */
-TesselPointList * Tesselation::GetCircleOfSetOfPoints(TesselPointSet *SetOfNeighbours, const TesselPoint* const Point, const Vector &Reference) const
-{
-  Info FunctionInfo(__func__);
-  map<double, TesselPoint*> anglesOfPoints;
-  TesselPointList *connectedCircle = new TesselPointList;
-  Vector center;
-  Vector PlaneNormal;
-  Vector AngleZero;
-  Vector OrthogonalVector;
-  Vector helper;
-
-  if (SetOfNeighbours == NULL) {
-    DoeLog(2) && (eLog() << Verbose(2) << "Could not find any connected points!" << endl);
-    delete (connectedCircle);
-    return NULL;
-  }
-
-  // check whether there's something to do
-  if (SetOfNeighbours->size() < 3) {
-    for (TesselPointSet::iterator TesselRunner = SetOfNeighbours->begin(); TesselRunner != SetOfNeighbours->end(); TesselRunner++)
-      connectedCircle->push_back(*TesselRunner);
-    return connectedCircle;
-  }
-
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Point is " << *Point << " and Reference is " << Reference << "." << endl);
-  // calculate central point
-  TesselPointSet::const_iterator TesselA = SetOfNeighbours->begin();
-  TesselPointSet::const_iterator TesselB = SetOfNeighbours->begin();
-  TesselPointSet::const_iterator TesselC = SetOfNeighbours->begin();
-  TesselB++;
-  TesselC++;
-  TesselC++;
-  int counter = 0;
-  while (TesselC != SetOfNeighbours->end()) {
-    helper = Plane(((*TesselA)->getPosition()),
-                   ((*TesselB)->getPosition()),
-                   ((*TesselC)->getPosition())).getNormal();
-    DoLog(0) && (Log() << Verbose(0) << "Making normal vector out of " << *(*TesselA) << ", " << *(*TesselB) << " and " << *(*TesselC) << ":" << helper << endl);
-    counter++;
-    TesselA++;
-    TesselB++;
-    TesselC++;
-    PlaneNormal += helper;
-  }
-  //Log() << Verbose(0) << "Summed vectors " << center << "; number of points " << connectedPoints.size()
-  //  << "; scale factor " << counter;
-  PlaneNormal.Scale(1.0 / (double) counter);
-  //  Log() << Verbose(1) << "INFO: Calculated center of all circle points is " << center << "." << endl;
-  //
-  //  // projection plane of the circle is at the closes Point and normal is pointing away from center of all circle points
-  //  PlaneNormal.CopyVector(Point->node);
-  //  PlaneNormal.SubtractVector(&center);
-  //  PlaneNormal.Normalize();
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Calculated plane normal of circle is " << PlaneNormal << "." << endl);
-
-  // construct one orthogonal vector
-  if (!Reference.IsZero()) {
-    AngleZero = (Reference) - (Point->getPosition());
-    AngleZero.ProjectOntoPlane(PlaneNormal);
-  }
-  if ((Reference.IsZero()) || (AngleZero.NormSquared() < MYEPSILON )) {
-    DoLog(1) && (Log() << Verbose(1) << "Using alternatively " << (*SetOfNeighbours->begin())->getPosition() << " as angle 0 referencer." << endl);
-    AngleZero = ((*SetOfNeighbours->begin())->getPosition()) - (Point->getPosition());
-    AngleZero.ProjectOntoPlane(PlaneNormal);
-    if (AngleZero.NormSquared() < MYEPSILON) {
-      DoeLog(0) && (eLog() << Verbose(0) << "CRITIAL: AngleZero is 0 even with alternative reference. The algorithm has to be changed here!" << endl);
-      performCriticalExit();
-    }
-  }
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Reference vector on this plane representing angle 0 is " << AngleZero << "." << endl);
-  if (AngleZero.NormSquared() > MYEPSILON)
-    OrthogonalVector = Plane(PlaneNormal, AngleZero,0).getNormal();
-  else
-    OrthogonalVector.MakeNormalTo(PlaneNormal);
-  DoLog(1) && (Log() << Verbose(1) << "INFO: OrthogonalVector on plane is " << OrthogonalVector << "." << endl);
-
-  // go through all connected points and calculate angle
-  pair<map<double, TesselPoint*>::iterator, bool> InserterTest;
-  for (TesselPointSet::iterator listRunner = SetOfNeighbours->begin(); listRunner != SetOfNeighbours->end(); listRunner++) {
-    helper = ((*listRunner)->getPosition()) - (Point->getPosition());
-    helper.ProjectOntoPlane(PlaneNormal);
-    double angle = GetAngle(helper, AngleZero, OrthogonalVector);
-    if (angle > M_PI) // the correction is of no use here (and not desired)
-      angle = 2. * M_PI - angle;
-    DoLog(0) && (Log() << Verbose(0) << "INFO: Calculated angle between " << helper << " and " << AngleZero << " is " << angle << " for point " << **listRunner << "." << endl);
-    InserterTest = anglesOfPoints.insert(pair<double, TesselPoint*> (angle, (*listRunner)));
-    if (!InserterTest.second) {
-      DoeLog(0) && (eLog() << Verbose(0) << "GetCircleOfSetOfPoints() got two atoms with same angle: " << *((InserterTest.first)->second) << " and " << (*listRunner) << endl);
-      performCriticalExit();
-    }
-  }
-
-  for (map<double, TesselPoint*>::iterator AngleRunner = anglesOfPoints.begin(); AngleRunner != anglesOfPoints.end(); AngleRunner++) {
-    connectedCircle->push_back(AngleRunner->second);
-  }
-
-  return connectedCircle;
-}
-
-/** Gets all points connected to the provided point by triangulation lines, ordered such that we walk along a closed path.
- *
- * @param *out output stream for debugging
- * @param *Point of which get all connected points
- * @return list of the all points linked to the provided one
- */
-ListOfTesselPointList * Tesselation::GetPathsOfConnectedPoints(const TesselPoint* const Point) const
-{
-  Info FunctionInfo(__func__);
-  map<double, TesselPoint*> anglesOfPoints;
-  list<TesselPointList *> *ListOfPaths = new list<TesselPointList *> ;
-  TesselPointList *connectedPath = NULL;
-  Vector center;
-  Vector PlaneNormal;
-  Vector AngleZero;
-  Vector OrthogonalVector;
-  Vector helper;
-  class BoundaryPointSet *ReferencePoint = NULL;
-  class BoundaryPointSet *CurrentPoint = NULL;
-  class BoundaryTriangleSet *triangle = NULL;
-  class BoundaryLineSet *CurrentLine = NULL;
-  class BoundaryLineSet *StartLine = NULL;
-  // find the respective boundary point
-  PointMap::const_iterator PointRunner = PointsOnBoundary.find(Point->getNr());
-  if (PointRunner != PointsOnBoundary.end()) {
-    ReferencePoint = PointRunner->second;
-  } else {
-    DoeLog(1) && (eLog() << Verbose(1) << "GetPathOfConnectedPoints() could not find the BoundaryPoint belonging to " << *Point << "." << endl);
-    return NULL;
-  }
-
-  map<class BoundaryLineSet *, bool> TouchedLine;
-  map<class BoundaryTriangleSet *, bool> TouchedTriangle;
-  map<class BoundaryLineSet *, bool>::iterator LineRunner;
-  map<class BoundaryTriangleSet *, bool>::iterator TriangleRunner;
-  for (LineMap::iterator Runner = ReferencePoint->lines.begin(); Runner != ReferencePoint->lines.end(); Runner++) {
-    TouchedLine.insert(pair<class BoundaryLineSet *, bool> (Runner->second, false));
-    for (TriangleMap::iterator Sprinter = Runner->second->triangles.begin(); Sprinter != Runner->second->triangles.end(); Sprinter++)
-      TouchedTriangle.insert(pair<class BoundaryTriangleSet *, bool> (Sprinter->second, false));
-  }
-  if (!ReferencePoint->lines.empty()) {
-    for (LineMap::iterator runner = ReferencePoint->lines.begin(); runner != ReferencePoint->lines.end(); runner++) {
-      LineRunner = TouchedLine.find(runner->second);
-      if (LineRunner == TouchedLine.end()) {
-        DoeLog(1) && (eLog() << Verbose(1) << "I could not find " << *runner->second << " in the touched list." << endl);
-      } else if (!LineRunner->second) {
-        LineRunner->second = true;
-        connectedPath = new TesselPointList;
-        triangle = NULL;
-        CurrentLine = runner->second;
-        StartLine = CurrentLine;
-        CurrentPoint = CurrentLine->GetOtherEndpoint(ReferencePoint);
-        DoLog(1) && (Log() << Verbose(1) << "INFO: Beginning path retrieval at " << *CurrentPoint << " of line " << *CurrentLine << "." << endl);
-        do {
-          // push current one
-          DoLog(1) && (Log() << Verbose(1) << "INFO: Putting " << *CurrentPoint << " at end of path." << endl);
-          connectedPath->push_back(CurrentPoint->node);
-
-          // find next triangle
-          for (TriangleMap::iterator Runner = CurrentLine->triangles.begin(); Runner != CurrentLine->triangles.end(); Runner++) {
-            DoLog(1) && (Log() << Verbose(1) << "INFO: Inspecting triangle " << *Runner->second << "." << endl);
-            if ((Runner->second != triangle)) { // look for first triangle not equal to old one
-              triangle = Runner->second;
-              TriangleRunner = TouchedTriangle.find(triangle);
-              if (TriangleRunner != TouchedTriangle.end()) {
-                if (!TriangleRunner->second) {
-                  TriangleRunner->second = true;
-                  DoLog(1) && (Log() << Verbose(1) << "INFO: Connecting triangle is " << *triangle << "." << endl);
-                  break;
-                } else {
-                  DoLog(1) && (Log() << Verbose(1) << "INFO: Skipping " << *triangle << ", as we have already visited it." << endl);
-                  triangle = NULL;
-                }
-              } else {
-                DoeLog(1) && (eLog() << Verbose(1) << "I could not find " << *triangle << " in the touched list." << endl);
-                triangle = NULL;
-              }
-            }
-          }
-          if (triangle == NULL)
-            break;
-          // find next line
-          for (int i = 0; i < 3; i++) {
-            if ((triangle->lines[i] != CurrentLine) && (triangle->lines[i]->ContainsBoundaryPoint(ReferencePoint))) { // not the current line and still containing Point
-              CurrentLine = triangle->lines[i];
-              DoLog(1) && (Log() << Verbose(1) << "INFO: Connecting line is " << *CurrentLine << "." << endl);
-              break;
-            }
-          }
-          LineRunner = TouchedLine.find(CurrentLine);
-          if (LineRunner == TouchedLine.end())
-            DoeLog(1) && (eLog() << Verbose(1) << "I could not find " << *CurrentLine << " in the touched list." << endl);
-          else
-            LineRunner->second = true;
-          // find next point
-          CurrentPoint = CurrentLine->GetOtherEndpoint(ReferencePoint);
-
-        } while (CurrentLine != StartLine);
-        // last point is missing, as it's on start line
-        DoLog(1) && (Log() << Verbose(1) << "INFO: Putting " << *CurrentPoint << " at end of path." << endl);
-        if (StartLine->GetOtherEndpoint(ReferencePoint)->node != connectedPath->back())
-          connectedPath->push_back(StartLine->GetOtherEndpoint(ReferencePoint)->node);
-
-        ListOfPaths->push_back(connectedPath);
-      } else {
-        DoLog(1) && (Log() << Verbose(1) << "INFO: Skipping " << *runner->second << ", as we have already visited it." << endl);
-      }
-    }
-  } else {
-    DoeLog(1) && (eLog() << Verbose(1) << "There are no lines attached to " << *ReferencePoint << "." << endl);
-  }
-
-  return ListOfPaths;
-}
-
-/** Gets all closed paths on the circle of points connected to the provided point by triangulation lines, if this very point is removed.
- * From GetPathsOfConnectedPoints() extracts all single loops of intracrossing paths in the list of closed paths.
- * @param *out output stream for debugging
- * @param *Point of which get all connected points
- * @return list of the closed paths
- */
-ListOfTesselPointList * Tesselation::GetClosedPathsOfConnectedPoints(const TesselPoint* const Point) const
-{
-  Info FunctionInfo(__func__);
-  list<TesselPointList *> *ListofPaths = GetPathsOfConnectedPoints(Point);
-  list<TesselPointList *> *ListofClosedPaths = new list<TesselPointList *> ;
-  TesselPointList *connectedPath = NULL;
-  TesselPointList *newPath = NULL;
-  int count = 0;
-  TesselPointList::iterator CircleRunner;
-  TesselPointList::iterator CircleStart;
-
-  for (list<TesselPointList *>::iterator ListRunner = ListofPaths->begin(); ListRunner != ListofPaths->end(); ListRunner++) {
-    connectedPath = *ListRunner;
-
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Current path is " << connectedPath << "." << endl);
-
-    // go through list, look for reappearance of starting Point and count
-    CircleStart = connectedPath->begin();
-    // go through list, look for reappearance of starting Point and create list
-    TesselPointList::iterator Marker = CircleStart;
-    for (CircleRunner = CircleStart; CircleRunner != connectedPath->end(); CircleRunner++) {
-      if ((*CircleRunner == *CircleStart) && (CircleRunner != CircleStart)) { // is not the very first point
-        // we have a closed circle from Marker to new Marker
-        DoLog(1) && (Log() << Verbose(1) << count + 1 << ". closed path consists of: ");
-        newPath = new TesselPointList;
-        TesselPointList::iterator CircleSprinter = Marker;
-        for (; CircleSprinter != CircleRunner; CircleSprinter++) {
-          newPath->push_back(*CircleSprinter);
-          DoLog(0) && (Log() << Verbose(0) << (**CircleSprinter) << " <-> ");
-        }
-        DoLog(0) && (Log() << Verbose(0) << ".." << endl);
-        count++;
-        Marker = CircleRunner;
-
-        // add to list
-        ListofClosedPaths->push_back(newPath);
-      }
-    }
-  }
-  DoLog(1) && (Log() << Verbose(1) << "INFO: " << count << " closed additional path(s) have been created." << endl);
-
-  // delete list of paths
-  while (!ListofPaths->empty()) {
-    connectedPath = *(ListofPaths->begin());
-    ListofPaths->remove(connectedPath);
-    delete (connectedPath);
-  }
-  delete (ListofPaths);
-
-  // exit
-  return ListofClosedPaths;
-}
-;
-
-/** Gets all belonging triangles for a given BoundaryPointSet.
- * \param *out output stream for debugging
- * \param *Point BoundaryPoint
- * \return pointer to allocated list of triangles
- */
-TriangleSet *Tesselation::GetAllTriangles(const BoundaryPointSet * const Point) const
-{
-  Info FunctionInfo(__func__);
-  TriangleSet *connectedTriangles = new TriangleSet;
-
-  if (Point == NULL) {
-    DoeLog(1) && (eLog() << Verbose(1) << "Point given is NULL." << endl);
-  } else {
-    // go through its lines and insert all triangles
-    for (LineMap::const_iterator LineRunner = Point->lines.begin(); LineRunner != Point->lines.end(); LineRunner++)
-      for (TriangleMap::iterator TriangleRunner = (LineRunner->second)->triangles.begin(); TriangleRunner != (LineRunner->second)->triangles.end(); TriangleRunner++) {
-        connectedTriangles->insert(TriangleRunner->second);
-      }
-  }
-
-  return connectedTriangles;
-}
-;
-
-/** Removes a boundary point from the envelope while keeping it closed.
- * We remove the old triangles connected to the point and re-create new triangles to close the surface following this ansatz:
- *  -# a closed path(s) of boundary points surrounding the point to be removed is constructed
- *  -# on each closed path, we pick three adjacent points, create a triangle with them and subtract the middle point from the path
- *  -# we advance two points (i.e. the next triangle will start at the ending point of the last triangle) and continue as before
- *  -# the surface is closed, when the path is empty
- * Thereby, we (hopefully) make sure that the removed points remains beneath the surface (this is checked via IsInnerPoint eventually).
- * \param *out output stream for debugging
- * \param *point point to be removed
- * \return volume added to the volume inside the tesselated surface by the removal
- */
-double Tesselation::RemovePointFromTesselatedSurface(class BoundaryPointSet *point)
-{
-  class BoundaryLineSet *line = NULL;
-  class BoundaryTriangleSet *triangle = NULL;
-  Vector OldPoint, NormalVector;
-  double volume = 0;
-  int count = 0;
-
-  if (point == NULL) {
-    DoeLog(1) && (eLog() << Verbose(1) << "Cannot remove the point " << point << ", it's NULL!" << endl);
-    return 0.;
-  } else
-    DoLog(0) && (Log() << Verbose(0) << "Removing point " << *point << " from tesselated boundary ..." << endl);
-
-  // copy old location for the volume
-  OldPoint = (point->node->getPosition());
-
-  // get list of connected points
-  if (point->lines.empty()) {
-    DoeLog(1) && (eLog() << Verbose(1) << "Cannot remove the point " << *point << ", it's connected to no lines!" << endl);
-    return 0.;
-  }
-
-  list<TesselPointList *> *ListOfClosedPaths = GetClosedPathsOfConnectedPoints(point->node);
-  TesselPointList *connectedPath = NULL;
-
-  // gather all triangles
-  for (LineMap::iterator LineRunner = point->lines.begin(); LineRunner != point->lines.end(); LineRunner++)
-    count += LineRunner->second->triangles.size();
-  TriangleMap Candidates;
-  for (LineMap::iterator LineRunner = point->lines.begin(); LineRunner != point->lines.end(); LineRunner++) {
-    line = LineRunner->second;
-    for (TriangleMap::iterator TriangleRunner = line->triangles.begin(); TriangleRunner != line->triangles.end(); TriangleRunner++) {
-      triangle = TriangleRunner->second;
-      Candidates.insert(TrianglePair(triangle->Nr, triangle));
-    }
-  }
-
-  // remove all triangles
-  count = 0;
-  NormalVector.Zero();
-  for (TriangleMap::iterator Runner = Candidates.begin(); Runner != Candidates.end(); Runner++) {
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Removing triangle " << *(Runner->second) << "." << endl);
-    NormalVector -= Runner->second->NormalVector; // has to point inward
-    RemoveTesselationTriangle(Runner->second);
-    count++;
-  }
-  DoLog(1) && (Log() << Verbose(1) << count << " triangles were removed." << endl);
-
-  list<TesselPointList *>::iterator ListAdvance = ListOfClosedPaths->begin();
-  list<TesselPointList *>::iterator ListRunner = ListAdvance;
-  TriangleMap::iterator NumberRunner = Candidates.begin();
-  TesselPointList::iterator StartNode, MiddleNode, EndNode;
-  double angle;
-  double smallestangle;
-  Vector Point, Reference, OrthogonalVector;
-  if (count > 2) { // less than three triangles, then nothing will be created
-    class TesselPoint *TriangleCandidates[3];
-    count = 0;
-    for (; ListRunner != ListOfClosedPaths->end(); ListRunner = ListAdvance) { // go through all closed paths
-      if (ListAdvance != ListOfClosedPaths->end())
-        ListAdvance++;
-
-      connectedPath = *ListRunner;
-      // re-create all triangles by going through connected points list
-      LineList NewLines;
-      for (; !connectedPath->empty();) {
-        // search middle node with widest angle to next neighbours
-        EndNode = connectedPath->end();
-        smallestangle = 0.;
-        for (MiddleNode = connectedPath->begin(); MiddleNode != connectedPath->end(); MiddleNode++) {
-          DoLog(1) && (Log() << Verbose(1) << "INFO: MiddleNode is " << **MiddleNode << "." << endl);
-          // construct vectors to next and previous neighbour
-          StartNode = MiddleNode;
-          if (StartNode == connectedPath->begin())
-            StartNode = connectedPath->end();
-          StartNode--;
-          //Log() << Verbose(3) << "INFO: StartNode is " << **StartNode << "." << endl;
-          Point = ((*StartNode)->getPosition()) - ((*MiddleNode)->getPosition());
-          StartNode = MiddleNode;
-          StartNode++;
-          if (StartNode == connectedPath->end())
-            StartNode = connectedPath->begin();
-          //Log() << Verbose(3) << "INFO: EndNode is " << **StartNode << "." << endl;
-          Reference = ((*StartNode)->getPosition()) - ((*MiddleNode)->getPosition());
-          OrthogonalVector = ((*MiddleNode)->getPosition()) - OldPoint;
-          OrthogonalVector.MakeNormalTo(Reference);
-          angle = GetAngle(Point, Reference, OrthogonalVector);
-          //if (angle < M_PI)  // no wrong-sided triangles, please?
-          if (fabs(angle - M_PI) < fabs(smallestangle - M_PI)) { // get straightest angle (i.e. construct those triangles with smallest area first)
-            smallestangle = angle;
-            EndNode = MiddleNode;
-          }
-        }
-        MiddleNode = EndNode;
-        if (MiddleNode == connectedPath->end()) {
-          DoeLog(0) && (eLog() << Verbose(0) << "CRITICAL: Could not find a smallest angle!" << endl);
-          performCriticalExit();
-        }
-        StartNode = MiddleNode;
-        if (StartNode == connectedPath->begin())
-          StartNode = connectedPath->end();
-        StartNode--;
-        EndNode++;
-        if (EndNode == connectedPath->end())
-          EndNode = connectedPath->begin();
-        DoLog(2) && (Log() << Verbose(2) << "INFO: StartNode is " << **StartNode << "." << endl);
-        DoLog(2) && (Log() << Verbose(2) << "INFO: MiddleNode is " << **MiddleNode << "." << endl);
-        DoLog(2) && (Log() << Verbose(2) << "INFO: EndNode is " << **EndNode << "." << endl);
-        DoLog(1) && (Log() << Verbose(1) << "INFO: Attempting to create triangle " << (*StartNode)->getName() << ", " << (*MiddleNode)->getName() << " and " << (*EndNode)->getName() << "." << endl);
-        TriangleCandidates[0] = *StartNode;
-        TriangleCandidates[1] = *MiddleNode;
-        TriangleCandidates[2] = *EndNode;
-        triangle = GetPresentTriangle(TriangleCandidates);
-        if (triangle != NULL) {
-          DoeLog(0) && (eLog() << Verbose(0) << "New triangle already present, skipping!" << endl);
-          StartNode++;
-          MiddleNode++;
-          EndNode++;
-          if (StartNode == connectedPath->end())
-            StartNode = connectedPath->begin();
-          if (MiddleNode == connectedPath->end())
-            MiddleNode = connectedPath->begin();
-          if (EndNode == connectedPath->end())
-            EndNode = connectedPath->begin();
-          continue;
-        }
-        DoLog(3) && (Log() << Verbose(3) << "Adding new triangle points." << endl);
-        AddTesselationPoint(*StartNode, 0);
-        AddTesselationPoint(*MiddleNode, 1);
-        AddTesselationPoint(*EndNode, 2);
-        DoLog(3) && (Log() << Verbose(3) << "Adding new triangle lines." << endl);
-        AddTesselationLine(NULL, NULL, TPS[0], TPS[1], 0);
-        AddTesselationLine(NULL, NULL, TPS[0], TPS[2], 1);
-        NewLines.push_back(BLS[1]);
-        AddTesselationLine(NULL, NULL, TPS[1], TPS[2], 2);
-        BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
-        BTS->GetNormalVector(NormalVector);
-        AddTesselationTriangle();
-        // calculate volume summand as a general tetraeder
-        volume += CalculateVolumeofGeneralTetraeder(TPS[0]->node->getPosition(), TPS[1]->node->getPosition(), TPS[2]->node->getPosition(), OldPoint);
-        // advance number
-        count++;
-
-        // prepare nodes for next triangle
-        StartNode = EndNode;
-        DoLog(2) && (Log() << Verbose(2) << "Removing " << **MiddleNode << " from closed path, remaining points: " << connectedPath->size() << "." << endl);
-        connectedPath->remove(*MiddleNode); // remove the middle node (it is surrounded by triangles)
-        if (connectedPath->size() == 2) { // we are done
-          connectedPath->remove(*StartNode); // remove the start node
-          connectedPath->remove(*EndNode); // remove the end node
-          break;
-        } else if (connectedPath->size() < 2) { // something's gone wrong!
-          DoeLog(0) && (eLog() << Verbose(0) << "CRITICAL: There are only two endpoints left!" << endl);
-          performCriticalExit();
-        } else {
-          MiddleNode = StartNode;
-          MiddleNode++;
-          if (MiddleNode == connectedPath->end())
-            MiddleNode = connectedPath->begin();
-          EndNode = MiddleNode;
-          EndNode++;
-          if (EndNode == connectedPath->end())
-            EndNode = connectedPath->begin();
-        }
-      }
-      // maximize the inner lines (we preferentially created lines with a huge angle, which is for the tesselation not wanted though useful for the closing)
-      if (NewLines.size() > 1) {
-        LineList::iterator Candidate;
-        class BoundaryLineSet *OtherBase = NULL;
-        double tmp, maxgain;
-        do {
-          maxgain = 0;
-          for (LineList::iterator Runner = NewLines.begin(); Runner != NewLines.end(); Runner++) {
-            tmp = PickFarthestofTwoBaselines(*Runner);
-            if (maxgain < tmp) {
-              maxgain = tmp;
-              Candidate = Runner;
-            }
-          }
-          if (maxgain != 0) {
-            volume += maxgain;
-            DoLog(1) && (Log() << Verbose(1) << "Flipping baseline with highest volume" << **Candidate << "." << endl);
-            OtherBase = FlipBaseline(*Candidate);
-            NewLines.erase(Candidate);
-            NewLines.push_back(OtherBase);
-          }
-        } while (maxgain != 0.);
-      }
-
-      ListOfClosedPaths->remove(connectedPath);
-      delete (connectedPath);
-    }
-    DoLog(0) && (Log() << Verbose(0) << count << " triangles were created." << endl);
-  } else {
-    while (!ListOfClosedPaths->empty()) {
-      ListRunner = ListOfClosedPaths->begin();
-      connectedPath = *ListRunner;
-      ListOfClosedPaths->remove(connectedPath);
-      delete (connectedPath);
-    }
-    DoLog(0) && (Log() << Verbose(0) << "No need to create any triangles." << endl);
-  }
-  delete (ListOfClosedPaths);
-
-  DoLog(0) && (Log() << Verbose(0) << "Removed volume is " << volume << "." << endl);
-
-  return volume;
-}
-;
-
-/**
- * Finds triangles belonging to the three provided points.
- *
- * @param *Points[3] list, is expected to contain three points (NULL means wildcard)
- *
- * @return triangles which belong to the provided points, will be empty if there are none,
- *         will usually be one, in case of degeneration, there will be two
- */
-TriangleList *Tesselation::FindTriangles(const TesselPoint* const Points[3]) const
-{
-  Info FunctionInfo(__func__);
-  TriangleList *result = new TriangleList;
-  LineMap::const_iterator FindLine;
-  TriangleMap::const_iterator FindTriangle;
-  class BoundaryPointSet *TrianglePoints[3];
-  size_t NoOfWildcards = 0;
-
-  for (int i = 0; i < 3; i++) {
-    if (Points[i] == NULL) {
-      NoOfWildcards++;
-      TrianglePoints[i] = NULL;
-    } else {
-      PointMap::const_iterator FindPoint = PointsOnBoundary.find(Points[i]->getNr());
-      if (FindPoint != PointsOnBoundary.end()) {
-        TrianglePoints[i] = FindPoint->second;
-      } else {
-        TrianglePoints[i] = NULL;
-      }
-    }
-  }
-
-  switch (NoOfWildcards) {
-    case 0: // checks lines between the points in the Points for their adjacent triangles
-      for (int i = 0; i < 3; i++) {
-        if (TrianglePoints[i] != NULL) {
-          for (int j = i + 1; j < 3; j++) {
-            if (TrianglePoints[j] != NULL) {
-              for (FindLine = TrianglePoints[i]->lines.find(TrianglePoints[j]->node->getNr()); // is a multimap!
-              (FindLine != TrianglePoints[i]->lines.end()) && (FindLine->first == TrianglePoints[j]->node->getNr()); FindLine++) {
-                for (FindTriangle = FindLine->second->triangles.begin(); FindTriangle != FindLine->second->triangles.end(); FindTriangle++) {
-                  if (FindTriangle->second->IsPresentTupel(TrianglePoints)) {
-                    result->push_back(FindTriangle->second);
-                  }
-                }
-              }
-              // Is it sufficient to consider one of the triangle lines for this.
-              return result;
-            }
-          }
-        }
-      }
-      break;
-    case 1: // copy all triangles of the respective line
-    {
-      int i = 0;
-      for (; i < 3; i++)
-        if (TrianglePoints[i] == NULL)
-          break;
-      for (FindLine = TrianglePoints[(i + 1) % 3]->lines.find(TrianglePoints[(i + 2) % 3]->node->getNr()); // is a multimap!
-      (FindLine != TrianglePoints[(i + 1) % 3]->lines.end()) && (FindLine->first == TrianglePoints[(i + 2) % 3]->node->getNr()); FindLine++) {
-        for (FindTriangle = FindLine->second->triangles.begin(); FindTriangle != FindLine->second->triangles.end(); FindTriangle++) {
-          if (FindTriangle->second->IsPresentTupel(TrianglePoints)) {
-            result->push_back(FindTriangle->second);
-          }
-        }
-      }
-      break;
-    }
-    case 2: // copy all triangles of the respective point
-    {
-      int i = 0;
-      for (; i < 3; i++)
-        if (TrianglePoints[i] != NULL)
-          break;
-      for (LineMap::const_iterator line = TrianglePoints[i]->lines.begin(); line != TrianglePoints[i]->lines.end(); line++)
-        for (TriangleMap::const_iterator triangle = line->second->triangles.begin(); triangle != line->second->triangles.end(); triangle++)
-          result->push_back(triangle->second);
-      result->sort();
-      result->unique();
-      break;
-    }
-    case 3: // copy all triangles
-    {
-      for (TriangleMap::const_iterator triangle = TrianglesOnBoundary.begin(); triangle != TrianglesOnBoundary.end(); triangle++)
-        result->push_back(triangle->second);
-      break;
-    }
-    default:
-      DoeLog(0) && (eLog() << Verbose(0) << "Number of wildcards is greater than 3, cannot happen!" << endl);
-      performCriticalExit();
-      break;
-  }
-
-  return result;
-}
-
-struct BoundaryLineSetCompare
-{
-  bool operator()(const BoundaryLineSet * const a, const BoundaryLineSet * const b)
-  {
-    int lowerNra = -1;
-    int lowerNrb = -1;
-
-    if (a->endpoints[0] < a->endpoints[1])
-      lowerNra = 0;
-    else
-      lowerNra = 1;
-
-    if (b->endpoints[0] < b->endpoints[1])
-      lowerNrb = 0;
-    else
-      lowerNrb = 1;
-
-    if (a->endpoints[lowerNra] < b->endpoints[lowerNrb])
-      return true;
-    else if (a->endpoints[lowerNra] > b->endpoints[lowerNrb])
-      return false;
-    else { // both lower-numbered endpoints are the same ...
-      if (a->endpoints[(lowerNra + 1) % 2] < b->endpoints[(lowerNrb + 1) % 2])
-        return true;
-      else if (a->endpoints[(lowerNra + 1) % 2] > b->endpoints[(lowerNrb + 1) % 2])
-        return false;
-    }
-    return false;
-  }
-  ;
-};
-
-#define UniqueLines set < class BoundaryLineSet *, BoundaryLineSetCompare>
-
-/**
- * Finds all degenerated lines within the tesselation structure.
- *
- * @return map of keys of degenerated line pairs, each line occurs twice
- *         in the list, once as key and once as value
- */
-IndexToIndex * Tesselation::FindAllDegeneratedLines()
-{
-  Info FunctionInfo(__func__);
-  UniqueLines AllLines;
-  IndexToIndex * DegeneratedLines = new IndexToIndex;
-
-  // sanity check
-  if (LinesOnBoundary.empty()) {
-    DoeLog(2) && (eLog() << Verbose(2) << "FindAllDegeneratedTriangles() was called without any tesselation structure.");
-    return DegeneratedLines;
-  }
-  LineMap::iterator LineRunner1;
-  pair<UniqueLines::iterator, bool> tester;
-  for (LineRunner1 = LinesOnBoundary.begin(); LineRunner1 != LinesOnBoundary.end(); ++LineRunner1) {
-    tester = AllLines.insert(LineRunner1->second);
-    if (!tester.second) { // found degenerated line
-      DegeneratedLines->insert(pair<int, int> (LineRunner1->second->Nr, (*tester.first)->Nr));
-      DegeneratedLines->insert(pair<int, int> ((*tester.first)->Nr, LineRunner1->second->Nr));
-    }
-  }
-
-  AllLines.clear();
-
-  DoLog(0) && (Log() << Verbose(0) << "FindAllDegeneratedLines() found " << DegeneratedLines->size() << " lines." << endl);
-  IndexToIndex::iterator it;
-  for (it = DegeneratedLines->begin(); it != DegeneratedLines->end(); it++) {
-    const LineMap::const_iterator Line1 = LinesOnBoundary.find((*it).first);
-    const LineMap::const_iterator Line2 = LinesOnBoundary.find((*it).second);
-    if (Line1 != LinesOnBoundary.end() && Line2 != LinesOnBoundary.end())
-      DoLog(0) && (Log() << Verbose(0) << *Line1->second << " => " << *Line2->second << endl);
-    else
-      DoeLog(1) && (eLog() << Verbose(1) << "Either " << (*it).first << " or " << (*it).second << " are not in LinesOnBoundary!" << endl);
-  }
-
-  return DegeneratedLines;
-}
-
-/**
- * Finds all degenerated triangles within the tesselation structure.
- *
- * @return map of keys of degenerated triangle pairs, each triangle occurs twice
- *         in the list, once as key and once as value
- */
-IndexToIndex * Tesselation::FindAllDegeneratedTriangles()
-{
-  Info FunctionInfo(__func__);
-  IndexToIndex * DegeneratedLines = FindAllDegeneratedLines();
-  IndexToIndex * DegeneratedTriangles = new IndexToIndex;
-  TriangleMap::iterator TriangleRunner1, TriangleRunner2;
-  LineMap::iterator Liner;
-  class BoundaryLineSet *line1 = NULL, *line2 = NULL;
-
-  for (IndexToIndex::iterator LineRunner = DegeneratedLines->begin(); LineRunner != DegeneratedLines->end(); ++LineRunner) {
-    // run over both lines' triangles
-    Liner = LinesOnBoundary.find(LineRunner->first);
-    if (Liner != LinesOnBoundary.end())
-      line1 = Liner->second;
-    Liner = LinesOnBoundary.find(LineRunner->second);
-    if (Liner != LinesOnBoundary.end())
-      line2 = Liner->second;
-    for (TriangleRunner1 = line1->triangles.begin(); TriangleRunner1 != line1->triangles.end(); ++TriangleRunner1) {
-      for (TriangleRunner2 = line2->triangles.begin(); TriangleRunner2 != line2->triangles.end(); ++TriangleRunner2) {
-        if ((TriangleRunner1->second != TriangleRunner2->second) && (TriangleRunner1->second->IsPresentTupel(TriangleRunner2->second))) {
-          DegeneratedTriangles->insert(pair<int, int> (TriangleRunner1->second->Nr, TriangleRunner2->second->Nr));
-          DegeneratedTriangles->insert(pair<int, int> (TriangleRunner2->second->Nr, TriangleRunner1->second->Nr));
-        }
-      }
-    }
-  }
-  delete (DegeneratedLines);
-
-  DoLog(0) && (Log() << Verbose(0) << "FindAllDegeneratedTriangles() found " << DegeneratedTriangles->size() << " triangles:" << endl);
-  for (IndexToIndex::iterator it = DegeneratedTriangles->begin(); it != DegeneratedTriangles->end(); it++)
-    DoLog(0) && (Log() << Verbose(0) << (*it).first << " => " << (*it).second << endl);
-
-  return DegeneratedTriangles;
-}
-
-/**
- * Purges degenerated triangles from the tesselation structure if they are not
- * necessary to keep a single point within the structure.
- */
-void Tesselation::RemoveDegeneratedTriangles()
-{
-  Info FunctionInfo(__func__);
-  IndexToIndex * DegeneratedTriangles = FindAllDegeneratedTriangles();
-  TriangleMap::iterator finder;
-  BoundaryTriangleSet *triangle = NULL, *partnerTriangle = NULL;
-  int count = 0;
-
-  // iterate over all degenerated triangles
-  for (IndexToIndex::iterator TriangleKeyRunner = DegeneratedTriangles->begin(); !DegeneratedTriangles->empty(); TriangleKeyRunner = DegeneratedTriangles->begin()) {
-    DoLog(0) && (Log() << Verbose(0) << "Checking presence of triangles " << TriangleKeyRunner->first << " and " << TriangleKeyRunner->second << "." << endl);
-    // both ways are stored in the map, only use one
-    if (TriangleKeyRunner->first > TriangleKeyRunner->second)
-      continue;
-
-    // determine from the keys in the map the two _present_ triangles
-    finder = TrianglesOnBoundary.find(TriangleKeyRunner->first);
-    if (finder != TrianglesOnBoundary.end())
-      triangle = finder->second;
-    else
-      continue;
-    finder = TrianglesOnBoundary.find(TriangleKeyRunner->second);
-    if (finder != TrianglesOnBoundary.end())
-      partnerTriangle = finder->second;
-    else
-      continue;
-
-    // determine which lines are shared by the two triangles
-    bool trianglesShareLine = false;
-    for (int i = 0; i < 3; ++i)
-      for (int j = 0; j < 3; ++j)
-        trianglesShareLine = trianglesShareLine || triangle->lines[i] == partnerTriangle->lines[j];
-
-    if (trianglesShareLine && (triangle->endpoints[1]->LinesCount > 2) && (triangle->endpoints[2]->LinesCount > 2) && (triangle->endpoints[0]->LinesCount > 2)) {
-      // check whether we have to fix lines
-      BoundaryTriangleSet *Othertriangle = NULL;
-      BoundaryTriangleSet *OtherpartnerTriangle = NULL;
-      TriangleMap::iterator TriangleRunner;
-      for (int i = 0; i < 3; ++i)
-        for (int j = 0; j < 3; ++j)
-          if (triangle->lines[i] != partnerTriangle->lines[j]) {
-            // get the other two triangles
-            for (TriangleRunner = triangle->lines[i]->triangles.begin(); TriangleRunner != triangle->lines[i]->triangles.end(); ++TriangleRunner)
-              if (TriangleRunner->second != triangle) {
-                Othertriangle = TriangleRunner->second;
-              }
-            for (TriangleRunner = partnerTriangle->lines[i]->triangles.begin(); TriangleRunner != partnerTriangle->lines[i]->triangles.end(); ++TriangleRunner)
-              if (TriangleRunner->second != partnerTriangle) {
-                OtherpartnerTriangle = TriangleRunner->second;
-              }
-            /// interchanges their lines so that triangle->lines[i] == partnerTriangle->lines[j]
-            // the line of triangle receives the degenerated ones
-            triangle->lines[i]->triangles.erase(Othertriangle->Nr);
-            triangle->lines[i]->triangles.insert(TrianglePair(partnerTriangle->Nr, partnerTriangle));
-            for (int k = 0; k < 3; k++)
-              if (triangle->lines[i] == Othertriangle->lines[k]) {
-                Othertriangle->lines[k] = partnerTriangle->lines[j];
-                break;
-              }
-            // the line of partnerTriangle receives the non-degenerated ones
-            partnerTriangle->lines[j]->triangles.erase(partnerTriangle->Nr);
-            partnerTriangle->lines[j]->triangles.insert(TrianglePair(Othertriangle->Nr, Othertriangle));
-            partnerTriangle->lines[j] = triangle->lines[i];
-          }
-
-      // erase the pair
-      count += (int) DegeneratedTriangles->erase(triangle->Nr);
-      DoLog(0) && (Log() << Verbose(0) << "RemoveDegeneratedTriangles() removes triangle " << *triangle << "." << endl);
-      RemoveTesselationTriangle(triangle);
-      count += (int) DegeneratedTriangles->erase(partnerTriangle->Nr);
-      DoLog(0) && (Log() << Verbose(0) << "RemoveDegeneratedTriangles() removes triangle " << *partnerTriangle << "." << endl);
-      RemoveTesselationTriangle(partnerTriangle);
-    } else {
-      DoLog(0) && (Log() << Verbose(0) << "RemoveDegeneratedTriangles() does not remove triangle " << *triangle << " and its partner " << *partnerTriangle << " because it is essential for at" << " least one of the endpoints to be kept in the tesselation structure." << endl);
-    }
-  }
-  delete (DegeneratedTriangles);
-  if (count > 0)
-    LastTriangle = NULL;
-
-  DoLog(0) && (Log() << Verbose(0) << "RemoveDegeneratedTriangles() removed " << count << " triangles:" << endl);
-}
-
-/** Adds an outside Tesselpoint to the envelope via (two) degenerated triangles.
- * We look for the closest point on the boundary, we look through its connected boundary lines and
- * seek the one with the minimum angle between its center point and the new point and this base line.
- * We open up the line by adding a degenerated triangle, whose other side closes the base line again.
- * \param *out output stream for debugging
- * \param *point point to add
- * \param *LC Linked Cell structure to find nearest point
- */
-void Tesselation::AddBoundaryPointByDegeneratedTriangle(class TesselPoint *point, LinkedCell *LC)
-{
-  Info FunctionInfo(__func__);
-  // find nearest boundary point
-  class TesselPoint *BackupPoint = NULL;
-  class TesselPoint *NearestPoint = FindClosestTesselPoint(point->getPosition(), BackupPoint, LC);
-  class BoundaryPointSet *NearestBoundaryPoint = NULL;
-  PointMap::iterator PointRunner;
-
-  if (NearestPoint == point)
-    NearestPoint = BackupPoint;
-  PointRunner = PointsOnBoundary.find(NearestPoint->getNr());
-  if (PointRunner != PointsOnBoundary.end()) {
-    NearestBoundaryPoint = PointRunner->second;
-  } else {
-    DoeLog(1) && (eLog() << Verbose(1) << "I cannot find the boundary point." << endl);
-    return;
-  }
-  DoLog(0) && (Log() << Verbose(0) << "Nearest point on boundary is " << NearestPoint->getName() << "." << endl);
-
-  // go through its lines and find the best one to split
-  Vector CenterToPoint;
-  Vector BaseLine;
-  double angle, BestAngle = 0.;
-  class BoundaryLineSet *BestLine = NULL;
-  for (LineMap::iterator Runner = NearestBoundaryPoint->lines.begin(); Runner != NearestBoundaryPoint->lines.end(); Runner++) {
-    BaseLine = (Runner->second->endpoints[0]->node->getPosition()) -
-               (Runner->second->endpoints[1]->node->getPosition());
-    CenterToPoint = 0.5 * ((Runner->second->endpoints[0]->node->getPosition()) +
-                           (Runner->second->endpoints[1]->node->getPosition()));
-    CenterToPoint -= (point->getPosition());
-    angle = CenterToPoint.Angle(BaseLine);
-    if (fabs(angle - M_PI/2.) < fabs(BestAngle - M_PI/2.)) {
-      BestAngle = angle;
-      BestLine = Runner->second;
-    }
-  }
-
-  // remove one triangle from the chosen line
-  class BoundaryTriangleSet *TempTriangle = (BestLine->triangles.begin())->second;
-  BestLine->triangles.erase(TempTriangle->Nr);
-  int nr = -1;
-  for (int i = 0; i < 3; i++) {
-    if (TempTriangle->lines[i] == BestLine) {
-      nr = i;
-      break;
-    }
-  }
-
-  // create new triangle to connect point (connects automatically with the missing spot of the chosen line)
-  DoLog(2) && (Log() << Verbose(2) << "Adding new triangle points." << endl);
-  AddTesselationPoint((BestLine->endpoints[0]->node), 0);
-  AddTesselationPoint((BestLine->endpoints[1]->node), 1);
-  AddTesselationPoint(point, 2);
-  DoLog(2) && (Log() << Verbose(2) << "Adding new triangle lines." << endl);
-  AddTesselationLine(NULL, NULL, TPS[0], TPS[1], 0);
-  AddTesselationLine(NULL, NULL, TPS[0], TPS[2], 1);
-  AddTesselationLine(NULL, NULL, TPS[1], TPS[2], 2);
-  BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
-  BTS->GetNormalVector(TempTriangle->NormalVector);
-  BTS->NormalVector.Scale(-1.);
-  DoLog(1) && (Log() << Verbose(1) << "INFO: NormalVector of new triangle is " << BTS->NormalVector << "." << endl);
-  AddTesselationTriangle();
-
-  // create other side of this triangle and close both new sides of the first created triangle
-  DoLog(2) && (Log() << Verbose(2) << "Adding new triangle points." << endl);
-  AddTesselationPoint((BestLine->endpoints[0]->node), 0);
-  AddTesselationPoint((BestLine->endpoints[1]->node), 1);
-  AddTesselationPoint(point, 2);
-  DoLog(2) && (Log() << Verbose(2) << "Adding new triangle lines." << endl);
-  AddTesselationLine(NULL, NULL, TPS[0], TPS[1], 0);
-  AddTesselationLine(NULL, NULL, TPS[0], TPS[2], 1);
-  AddTesselationLine(NULL, NULL, TPS[1], TPS[2], 2);
-  BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
-  BTS->GetNormalVector(TempTriangle->NormalVector);
-  DoLog(1) && (Log() << Verbose(1) << "INFO: NormalVector of other new triangle is " << BTS->NormalVector << "." << endl);
-  AddTesselationTriangle();
-
-  // add removed triangle to the last open line of the second triangle
-  for (int i = 0; i < 3; i++) { // look for the same line as BestLine (only it's its degenerated companion)
-    if ((BTS->lines[i]->ContainsBoundaryPoint(BestLine->endpoints[0])) && (BTS->lines[i]->ContainsBoundaryPoint(BestLine->endpoints[1]))) {
-      if (BestLine == BTS->lines[i]) {
-        DoeLog(0) && (eLog() << Verbose(0) << "BestLine is same as found line, something's wrong here!" << endl);
-        performCriticalExit();
-      }
-      BTS->lines[i]->triangles.insert(pair<int, class BoundaryTriangleSet *> (TempTriangle->Nr, TempTriangle));
-      TempTriangle->lines[nr] = BTS->lines[i];
-      break;
-    }
-  }
-}
-;
-
-/** Writes the envelope to file.
- * \param *out otuput stream for debugging
- * \param *filename basename of output file
- * \param *cloud IPointCloud structure with all nodes
- */
-void Tesselation::Output(const char *filename, IPointCloud & cloud)
-{
-  Info FunctionInfo(__func__);
-  ofstream *tempstream = NULL;
-  string NameofTempFile;
-  string NumberName;
-
-  if (LastTriangle != NULL) {
-    stringstream sstr;
-    sstr << "-"<< TrianglesOnBoundary.size() << "-" << LastTriangle->getEndpointName(0) << "_" << LastTriangle->getEndpointName(1) << "_" << LastTriangle->getEndpointName(2);
-    NumberName = sstr.str();
-    if (DoTecplotOutput) {
-      string NameofTempFile(filename);
-      NameofTempFile.append(NumberName);
-      for (size_t npos = NameofTempFile.find_first_of(' '); npos != string::npos; npos = NameofTempFile.find(' ', npos))
-        NameofTempFile.erase(npos, 1);
-      NameofTempFile.append(TecplotSuffix);
-      DoLog(0) && (Log() << Verbose(0) << "Writing temporary non convex hull to file " << NameofTempFile << ".\n");
-      tempstream = new ofstream(NameofTempFile.c_str(), ios::trunc);
-      WriteTecplotFile(tempstream, this, cloud, TriangleFilesWritten);
-      tempstream->close();
-      tempstream->flush();
-      delete (tempstream);
-    }
-
-    if (DoRaster3DOutput) {
-      string NameofTempFile(filename);
-      NameofTempFile.append(NumberName);
-      for (size_t npos = NameofTempFile.find_first_of(' '); npos != string::npos; npos = NameofTempFile.find(' ', npos))
-        NameofTempFile.erase(npos, 1);
-      NameofTempFile.append(Raster3DSuffix);
-      DoLog(0) && (Log() << Verbose(0) << "Writing temporary non convex hull to file " << NameofTempFile << ".\n");
-      tempstream = new ofstream(NameofTempFile.c_str(), ios::trunc);
-      WriteRaster3dFile(tempstream, this, cloud);
-      IncludeSphereinRaster3D(tempstream, this, cloud);
-      tempstream->close();
-      tempstream->flush();
-      delete (tempstream);
-    }
-  }
-  if (DoTecplotOutput || DoRaster3DOutput)
-    TriangleFilesWritten++;
-}
-;
-
-struct BoundaryPolygonSetCompare
-{
-  bool operator()(const BoundaryPolygonSet * s1, const BoundaryPolygonSet * s2) const
-  {
-    if (s1->endpoints.size() < s2->endpoints.size())
-      return true;
-    else if (s1->endpoints.size() > s2->endpoints.size())
-      return false;
-    else { // equality of number of endpoints
-      PointSet::const_iterator Walker1 = s1->endpoints.begin();
-      PointSet::const_iterator Walker2 = s2->endpoints.begin();
-      while ((Walker1 != s1->endpoints.end()) || (Walker2 != s2->endpoints.end())) {
-        if ((*Walker1)->Nr < (*Walker2)->Nr)
-          return true;
-        else if ((*Walker1)->Nr > (*Walker2)->Nr)
-          return false;
-        Walker1++;
-        Walker2++;
-      }
-      return false;
-    }
-  }
-};
-
-#define UniquePolygonSet set < BoundaryPolygonSet *, BoundaryPolygonSetCompare>
-
-/** Finds all degenerated polygons and calls ReTesselateDegeneratedPolygon()/
- * \return number of polygons found
- */
-int Tesselation::CorrectAllDegeneratedPolygons()
-{
-  Info FunctionInfo(__func__);
-  /// 2. Go through all BoundaryPointSet's, check their triangles' NormalVector
-  IndexToIndex *DegeneratedTriangles = FindAllDegeneratedTriangles();
-  set<BoundaryPointSet *> EndpointCandidateList;
-  pair<set<BoundaryPointSet *>::iterator, bool> InsertionTester;
-  pair<map<int, Vector *>::iterator, bool> TriangleInsertionTester;
-  for (PointMap::const_iterator Runner = PointsOnBoundary.begin(); Runner != PointsOnBoundary.end(); Runner++) {
-    DoLog(0) && (Log() << Verbose(0) << "Current point is " << *Runner->second << "." << endl);
-    map<int, Vector *> TriangleVectors;
-    // gather all NormalVectors
-    DoLog(1) && (Log() << Verbose(1) << "Gathering triangles ..." << endl);
-    for (LineMap::const_iterator LineRunner = (Runner->second)->lines.begin(); LineRunner != (Runner->second)->lines.end(); LineRunner++)
-      for (TriangleMap::const_iterator TriangleRunner = (LineRunner->second)->triangles.begin(); TriangleRunner != (LineRunner->second)->triangles.end(); TriangleRunner++) {
-        if (DegeneratedTriangles->find(TriangleRunner->second->Nr) == DegeneratedTriangles->end()) {
-          TriangleInsertionTester = TriangleVectors.insert(pair<int, Vector *> ((TriangleRunner->second)->Nr, &((TriangleRunner->second)->NormalVector)));
-          if (TriangleInsertionTester.second)
-            DoLog(1) && (Log() << Verbose(1) << " Adding triangle " << *(TriangleRunner->second) << " to triangles to check-list." << endl);
-        } else {
-          DoLog(1) && (Log() << Verbose(1) << " NOT adding triangle " << *(TriangleRunner->second) << " as it's a simply degenerated one." << endl);
-        }
-      }
-    // check whether there are two that are parallel
-    DoLog(1) && (Log() << Verbose(1) << "Finding two parallel triangles ..." << endl);
-    for (map<int, Vector *>::iterator VectorWalker = TriangleVectors.begin(); VectorWalker != TriangleVectors.end(); VectorWalker++)
-      for (map<int, Vector *>::iterator VectorRunner = VectorWalker; VectorRunner != TriangleVectors.end(); VectorRunner++)
-        if (VectorWalker != VectorRunner) { // skip equals
-          const double SCP = VectorWalker->second->ScalarProduct(*VectorRunner->second); // ScalarProduct should result in -1. for degenerated triangles
-          DoLog(1) && (Log() << Verbose(1) << "Checking " << *VectorWalker->second << " against " << *VectorRunner->second << ": " << SCP << endl);
-          if (fabs(SCP + 1.) < ParallelEpsilon) {
-            InsertionTester = EndpointCandidateList.insert((Runner->second));
-            if (InsertionTester.second)
-              DoLog(0) && (Log() << Verbose(0) << " Adding " << *Runner->second << " to endpoint candidate list." << endl);
-            // and break out of both loops
-            VectorWalker = TriangleVectors.end();
-            VectorRunner = TriangleVectors.end();
-            break;
-          }
-        }
-  }
-  delete DegeneratedTriangles;
-
-  /// 3. Find connected endpoint candidates and put them into a polygon
-  UniquePolygonSet ListofDegeneratedPolygons;
-  BoundaryPointSet *Walker = NULL;
-  BoundaryPointSet *OtherWalker = NULL;
-  BoundaryPolygonSet *Current = NULL;
-  stack<BoundaryPointSet*> ToCheckConnecteds;
-  while (!EndpointCandidateList.empty()) {
-    Walker = *(EndpointCandidateList.begin());
-    if (Current == NULL) { // create a new polygon with current candidate
-      DoLog(0) && (Log() << Verbose(0) << "Starting new polygon set at point " << *Walker << endl);
-      Current = new BoundaryPolygonSet;
-      Current->endpoints.insert(Walker);
-      EndpointCandidateList.erase(Walker);
-      ToCheckConnecteds.push(Walker);
-    }
-
-    // go through to-check stack
-    while (!ToCheckConnecteds.empty()) {
-      Walker = ToCheckConnecteds.top(); // fetch ...
-      ToCheckConnecteds.pop(); // ... and remove
-      for (LineMap::const_iterator LineWalker = Walker->lines.begin(); LineWalker != Walker->lines.end(); LineWalker++) {
-        OtherWalker = (LineWalker->second)->GetOtherEndpoint(Walker);
-        DoLog(1) && (Log() << Verbose(1) << "Checking " << *OtherWalker << endl);
-        set<BoundaryPointSet *>::iterator Finder = EndpointCandidateList.find(OtherWalker);
-        if (Finder != EndpointCandidateList.end()) { // found a connected partner
-          DoLog(1) && (Log() << Verbose(1) << " Adding to polygon." << endl);
-          Current->endpoints.insert(OtherWalker);
-          EndpointCandidateList.erase(Finder); // remove from candidates
-          ToCheckConnecteds.push(OtherWalker); // but check its partners too
-        } else {
-          DoLog(1) && (Log() << Verbose(1) << " is not connected to " << *Walker << endl);
-        }
-      }
-    }
-
-    DoLog(0) && (Log() << Verbose(0) << "Final polygon is " << *Current << endl);
-    ListofDegeneratedPolygons.insert(Current);
-    Current = NULL;
-  }
-
-  const int counter = ListofDegeneratedPolygons.size();
-
-  DoLog(0) && (Log() << Verbose(0) << "The following " << counter << " degenerated polygons have been found: " << endl);
-  for (UniquePolygonSet::iterator PolygonRunner = ListofDegeneratedPolygons.begin(); PolygonRunner != ListofDegeneratedPolygons.end(); PolygonRunner++)
-    DoLog(0) && (Log() << Verbose(0) << " " << **PolygonRunner << endl);
-
-  /// 4. Go through all these degenerated polygons
-  for (UniquePolygonSet::iterator PolygonRunner = ListofDegeneratedPolygons.begin(); PolygonRunner != ListofDegeneratedPolygons.end(); PolygonRunner++) {
-    stack<int> TriangleNrs;
-    Vector NormalVector;
-    /// 4a. Gather all triangles of this polygon
-    TriangleSet *T = (*PolygonRunner)->GetAllContainedTrianglesFromEndpoints();
-
-    // check whether number is bigger than 2, otherwise it's just a simply degenerated one and nothing to do.
-    if (T->size() == 2) {
-      DoLog(1) && (Log() << Verbose(1) << " Skipping degenerated polygon, is just a (already simply degenerated) triangle." << endl);
-      delete (T);
-      continue;
-    }
-
-    // check whether number is even
-    // If this case occurs, we have to think about it!
-    // The Problem is probably due to two degenerated polygons being connected by a bridging, non-degenerated polygon, as somehow one node has
-    // connections to either polygon ...
-    if (T->size() % 2 != 0) {
-      DoeLog(0) && (eLog() << Verbose(0) << " degenerated polygon contains an odd number of triangles, probably contains bridging non-degenerated ones, too!" << endl);
-      performCriticalExit();
-    }
-    TriangleSet::iterator TriangleWalker = T->begin(); // is the inner iterator
-    /// 4a. Get NormalVector for one side (this is "front")
-    NormalVector = (*TriangleWalker)->NormalVector;
-    DoLog(1) && (Log() << Verbose(1) << "\"front\" defining triangle is " << **TriangleWalker << " and Normal vector of \"front\" side is " << NormalVector << endl);
-    TriangleWalker++;
-    TriangleSet::iterator TriangleSprinter = TriangleWalker; // is the inner advanced iterator
-    /// 4b. Remove all triangles whose NormalVector is in opposite direction (i.e. "back")
-    BoundaryTriangleSet *triangle = NULL;
-    while (TriangleSprinter != T->end()) {
-      TriangleWalker = TriangleSprinter;
-      triangle = *TriangleWalker;
-      TriangleSprinter++;
-      DoLog(1) && (Log() << Verbose(1) << "Current triangle to test for removal: " << *triangle << endl);
-      if (triangle->NormalVector.ScalarProduct(NormalVector) < 0) { // if from other side, then delete and remove from list
-        DoLog(1) && (Log() << Verbose(1) << " Removing ... " << endl);
-        TriangleNrs.push(triangle->Nr);
-        T->erase(TriangleWalker);
-        RemoveTesselationTriangle(triangle);
-      } else
-        DoLog(1) && (Log() << Verbose(1) << " Keeping ... " << endl);
-    }
-    /// 4c. Copy all "front" triangles but with inverse NormalVector
-    TriangleWalker = T->begin();
-    while (TriangleWalker != T->end()) { // go through all front triangles
-      DoLog(1) && (Log() << Verbose(1) << " Re-creating triangle " << **TriangleWalker << " with NormalVector " << (*TriangleWalker)->NormalVector << endl);
-      for (int i = 0; i < 3; i++)
-        AddTesselationPoint((*TriangleWalker)->endpoints[i]->node, i);
-      AddTesselationLine(NULL, NULL, TPS[0], TPS[1], 0);
-      AddTesselationLine(NULL, NULL, TPS[0], TPS[2], 1);
-      AddTesselationLine(NULL, NULL, TPS[1], TPS[2], 2);
-      if (TriangleNrs.empty())
-        DoeLog(0) && (eLog() << Verbose(0) << "No more free triangle numbers!" << endl);
-      BTS = new BoundaryTriangleSet(BLS, TriangleNrs.top()); // copy triangle ...
-      AddTesselationTriangle(); // ... and add
-      TriangleNrs.pop();
-      BTS->NormalVector = -1 * (*TriangleWalker)->NormalVector;
-      TriangleWalker++;
-    }
-    if (!TriangleNrs.empty()) {
-      DoeLog(0) && (eLog() << Verbose(0) << "There have been less triangles created than removed!" << endl);
-    }
-    delete (T); // remove the triangleset
-  }
-  IndexToIndex * SimplyDegeneratedTriangles = FindAllDegeneratedTriangles();
-  DoLog(0) && (Log() << Verbose(0) << "Final list of simply degenerated triangles found, containing " << SimplyDegeneratedTriangles->size() << " triangles:" << endl);
-  IndexToIndex::iterator it;
-  for (it = SimplyDegeneratedTriangles->begin(); it != SimplyDegeneratedTriangles->end(); it++)
-    DoLog(0) && (Log() << Verbose(0) << (*it).first << " => " << (*it).second << endl);
-  delete (SimplyDegeneratedTriangles);
-  /// 5. exit
-  UniquePolygonSet::iterator PolygonRunner;
-  while (!ListofDegeneratedPolygons.empty()) {
-    PolygonRunner = ListofDegeneratedPolygons.begin();
-    delete (*PolygonRunner);
-    ListofDegeneratedPolygons.erase(PolygonRunner);
-  }
-
-  return counter;
-}
-;
Index: c/tesselation.hpp
===================================================================
--- src/tesselation.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,169 +1,0 @@
-/*
- * tesselation.hpp
- *
- *  The tesselation class is meant to contain the envelope (concave, convex or neither) of a set of Vectors.
- *  As we actually mean this stuff for atoms, we have to encapsulate it all a bit.
- *
- *  Created on: Aug 3, 2009
- *      Author: heber
- */
-
-#ifndef TESSELATION_HPP_
-#define TESSELATION_HPP_
-
-using namespace std;
-
-/*********************************************** includes ***********************************/
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <map>
-#include <list>
-#include <set>
-#include <stack>
-
-#include "atom_particleinfo.hpp"
-#include "BoundaryMaps.hpp"
-#include "BoundaryPointSet.hpp"
-#include "LinearAlgebra/Vector.hpp"
-#include "TesselPoint.hpp"
-
-
-/****************************************** forward declarations *****************************/
-
-class BoundaryPointSet;
-class BoundaryLineSet;
-class BoundaryTriangleSet;
-class CandidateForTesselation;
-class IPointCloud;
-class LinkedCell;
-class Plane;
-class Tesselation;
-
-/********************************************** definitions *********************************/
-
-enum { DoTecplotOutput=1 };
-enum { DoRaster3DOutput=1 };
-enum { DoVRMLOutput=0 };
-
-extern "C" const char *TecplotSuffix;
-extern "C" const char *Raster3DSuffix;
-extern "C" const char *VRMLSUffix;
-
-extern "C" const double ParallelEpsilon;
-
-// ======================================================= some template functions =========================================
-
-/********************************************** declarations *******************************/
-
-// =========================================================== class TESSELATION ===========================================
-
-/** Is iterable container of TesselPoints.
- */
-class Tesselation {
-  public:
-
-    Tesselation();
-    virtual ~Tesselation();
-
-    void AddTesselationPoint(TesselPoint* Candidate, const int n);
-    void SetTesselationPoint(TesselPoint* Candidate, const int n) const;
-    void AddTesselationLine(const Vector * OptCenter, const BoundaryPointSet * const candidate, class BoundaryPointSet *a, class BoundaryPointSet *b, const int n);
-    void AddNewTesselationTriangleLine(class BoundaryPointSet *a, class BoundaryPointSet *b, const int n);
-    void AddExistingTesselationTriangleLine(class BoundaryLineSet *FindLine, int n);
-    void AddTesselationTriangle();
-    void AddTesselationTriangle(const int nr);
-    void AddCandidateTriangle(CandidateForTesselation &CandidateLine, enum centers type);
-    void AddDegeneratedTriangle(CandidateForTesselation &CandidateLine, const double RADIUS, const LinkedCell *LC);
-    void AddCandidatePolygon(CandidateForTesselation CandidateLine, const double RADIUS, const LinkedCell *LC);
-    void RemoveTesselationTriangle(class BoundaryTriangleSet *triangle);
-    void RemoveTesselationLine(class BoundaryLineSet *line);
-    void RemoveTesselationPoint(class BoundaryPointSet *point);
-    bool CheckDegeneracy(CandidateForTesselation &CandidateLine, const double RADIUS, const LinkedCell *LC) const;
-
-
-    // concave envelope
-    bool FindStartingTriangle(const double RADIUS, const LinkedCell *LC);
-    void FindSecondPointForTesselation(class TesselPoint* a, Vector Oben, class TesselPoint*& OptCandidate, double Storage[3], double RADIUS, const LinkedCell *LC);
-    void FindThirdPointForTesselation(const Vector &NormalVector, const Vector &SearchDirection, const Vector &OldSphereCenter, CandidateForTesselation &CandidateLine, const class BoundaryPointSet  * const ThirdNode, const double RADIUS, const LinkedCell *LC) const;
-    bool FindNextSuitableTriangle(CandidateForTesselation &CandidateLine, const BoundaryTriangleSet &T, const double& RADIUS, const LinkedCell *LC);
-    bool FindCandidatesforOpenLines(const double RADIUS, const LinkedCell *&LCList);
-    int CheckPresenceOfTriangle(class TesselPoint *Candidates[3]) const;
-    class BoundaryTriangleSet * GetPresentTriangle(TesselPoint *Candidates[3]);
-
-    // convex envelope
-    void TesselateOnBoundary(IPointCloud & cloud);
-    void GuessStartingTriangle();
-    bool InsertStraddlingPoints(IPointCloud & cloud, const LinkedCell *LC);
-    double RemovePointFromTesselatedSurface(class BoundaryPointSet *point);
-    class BoundaryLineSet * FlipBaseline(class BoundaryLineSet *Base);
-    double PickFarthestofTwoBaselines(class BoundaryLineSet *Base);
-    class BoundaryPointSet *IsConvexRectangle(class BoundaryLineSet *Base);
-    IndexToIndex * FindAllDegeneratedTriangles();
-    IndexToIndex * FindAllDegeneratedLines();
-    void RemoveDegeneratedTriangles();
-    void AddBoundaryPointByDegeneratedTriangle(class TesselPoint *point, LinkedCell *LC);
-    int CorrectAllDegeneratedPolygons();
-
-    TesselPointSet * GetAllConnectedPoints(const TesselPoint* const Point) const;
-    TriangleSet * GetAllTriangles(const BoundaryPointSet * const Point) const;
-    ListOfTesselPointList * GetPathsOfConnectedPoints(const TesselPoint* const Point) const;
-    ListOfTesselPointList * GetClosedPathsOfConnectedPoints(const TesselPoint* const Point) const;
-    TesselPointList * GetCircleOfSetOfPoints(TesselPointSet *SetOfNeighbours, const TesselPoint* const Point, const Vector &Reference) const;
-    TesselPointList * GetCircleOfConnectedTriangles(TesselPointSet *SetOfNeighbours, const TesselPoint* const Point, const Vector &Reference) const;
-    class BoundaryPointSet * GetCommonEndpoint(const BoundaryLineSet * line1, const BoundaryLineSet * line2) const;
-    TriangleList * FindTriangles(const TesselPoint* const Points[3]) const;
-    TriangleList * FindClosestTrianglesToVector(const Vector &x, const LinkedCell* LC) const;
-    BoundaryTriangleSet * FindClosestTriangleToVector(const Vector &x, const LinkedCell* LC) const;
-    bool IsInnerPoint(const Vector &Point, const LinkedCell* const LC) const;
-    double GetDistanceSquaredToTriangle(const Vector &Point, const BoundaryTriangleSet* const triangle) const;
-    double GetDistanceToSurface(const Vector &Point, const LinkedCell* const LC) const;
-    BoundaryTriangleSet * GetClosestTriangleOnSurface(const Vector &Point, const LinkedCell* const LC) const;
-    bool AddBoundaryPoint(TesselPoint * Walker, const int n);
-    DistanceToPointMap * FindClosestBoundaryPointsToVector(const Vector &x, const LinkedCell* LC) const;
-    BoundaryLineSet * FindClosestBoundaryLineToVector(const Vector &x, const LinkedCell* LC) const;
-
-    // print for debugging
-    void PrintAllBoundaryPoints(ofstream *out) const;
-    void PrintAllBoundaryLines(ofstream *out) const;
-    void PrintAllBoundaryTriangles(ofstream *out) const;
-
-    // store envelope in file
-    void Output(const char *filename, IPointCloud & cloud);
-
-    PointMap PointsOnBoundary;
-    LineMap LinesOnBoundary;
-    CandidateMap OpenLines;
-    TriangleMap TrianglesOnBoundary;
-    int PointsOnBoundaryCount;
-    int LinesOnBoundaryCount;
-    int TrianglesOnBoundaryCount;
-
-    typedef PointMap::iterator iterator;
-    typedef PointMap::const_iterator const_iterator;
-    iterator begin() { return PointsOnBoundary.begin(); }
-    const_iterator begin() const { return PointsOnBoundary.begin(); }
-    iterator end() { return PointsOnBoundary.end(); }
-    const_iterator end() const { return PointsOnBoundary.end(); }
-
-    class BoundaryPointSet *BPS[2];
-    class BoundaryLineSet *BLS[3];
-    class BoundaryTriangleSet *BTS;
-    class BoundaryTriangleSet *LastTriangle;
-    int TriangleFilesWritten;
-
-  private:
-    static const double HULLEPSILON; //!< TODO: Get rid of HULLEPSILON, points to numerical instabilities
-
-    mutable class BoundaryPointSet *TPS[3]; //this is a Storage for pointers to triangle points, this and BPS[2] needed due to AddLine restrictions
-
-    mutable PointMap::const_iterator InternalPointer;
-
-    //bool HasOtherBaselineBetterCandidate(const BoundaryLineSet * const BaseRay, const TesselPoint * const OptCandidate, double ShortestAngle, double RADIUS, const LinkedCell * const LC) const;
-    void FindDegeneratedCandidatesforOpenLines(TesselPoint * const Sprinter, const Vector * const OptCenter);
-};
-
-#endif /* TESSELATION_HPP_ */
Index: c/tesselationhelpers.cpp
===================================================================
--- src/tesselationhelpers.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,944 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * TesselationHelpers.cpp
- *
- *  Created on: Aug 3, 2009
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include <fstream>
-
-#include "BoundaryLineSet.hpp"
-#include "BoundaryPointSet.hpp"
-#include "BoundaryPolygonSet.hpp"
-#include "BoundaryTriangleSet.hpp"
-#include "CandidateForTesselation.hpp"
-#include "CodePatterns/Info.hpp"
-#include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
-#include "IPointCloud.hpp"
-#include "LinearAlgebra/Line.hpp"
-#include "LinearAlgebra/LinearSystemOfEquations.hpp"
-#include "LinearAlgebra/Plane.hpp"
-#include "LinearAlgebra/RealSpaceMatrix.hpp"
-#include "LinearAlgebra/Vector.hpp"
-#include "LinearAlgebra/vector_ops.hpp"
-#include "linkedcell.hpp"
-#include "tesselation.hpp"
-#include "tesselationhelpers.hpp"
-
-void GetSphere(Vector * const center, const Vector &a, const Vector &b, const Vector &c, const double RADIUS)
-{
-	Info FunctionInfo(__func__);
-  RealSpaceMatrix mat;
-  double m11, m12, m13, m14;
-
-  for(int i=0;i<3;i++) {
-    mat.set(i, 0, a[i]);
-    mat.set(i, 1, b[i]);
-    mat.set(i, 2, c[i]);
-  }
-  m11 = mat.determinant();
-
-  for(int i=0;i<3;i++) {
-    mat.set(i, 0, a[i]*a[i] + b[i]*b[i] + c[i]*c[i]);
-    mat.set(i, 1, b[i]);
-    mat.set(i, 2, c[i]);
-  }
-  m12 = mat.determinant();
-
-  for(int i=0;i<3;i++) {
-    mat.set(i, 0, a[i]*a[i] + b[i]*b[i] + c[i]*c[i]);
-    mat.set(i, 1, a[i]);
-    mat.set(i, 2, c[i]);
-  }
-  m13 = mat.determinant();
-
-  for(int i=0;i<3;i++) {
-    mat.set(i, 0, a[i]*a[i] + b[i]*b[i] + c[i]*c[i]);
-    mat.set(i, 1, a[i]);
-    mat.set(i, 2, b[i]);
-  }
-  m14 = mat.determinant();
-
-  if (fabs(m11) < MYEPSILON)
-    DoeLog(1) && (eLog()<< Verbose(1) << "three points are colinear." << endl);
-
-  center->at(0) =  0.5 * m12/ m11;
-  center->at(1) = -0.5 * m13/ m11;
-  center->at(2) =  0.5 * m14/ m11;
-
-  if (fabs(a.distance(*center) - RADIUS) > MYEPSILON)
-    DoeLog(1) && (eLog()<< Verbose(1) << "The given center is further way by " << fabs(a.distance(*center) - RADIUS) << " from a than RADIUS." << endl);
-};
-
-
-
-/**
- * Function returns center of sphere with RADIUS, which rests on points a, b, c
- * @param Center this vector will be used for return
- * @param a vector first point of triangle
- * @param b vector second point of triangle
- * @param c vector third point of triangle
- * @param *Umkreismittelpunkt new center point of circumference
- * @param Direction vector indicates up/down
- * @param AlternativeDirection Vector, needed in case the triangles have 90 deg angle
- * @param Halfplaneindicator double indicates whether Direction is up or down
- * @param AlternativeIndicator double indicates in case of orthogonal triangles which direction of AlternativeDirection is suitable
- * @param alpha double angle at a
- * @param beta double, angle at b
- * @param gamma, double, angle at c
- * @param Radius, double
- * @param Umkreisradius double radius of circumscribing circle
- */
-void GetCenterOfSphere(Vector* const & Center, const Vector &a, const Vector &b, const Vector &c, Vector * const NewUmkreismittelpunkt, const Vector* const Direction, const Vector* const AlternativeDirection,
-    const double HalfplaneIndicator, const double AlternativeIndicator, const double alpha, const double beta, const double gamma, const double RADIUS, const double Umkreisradius)
-{
-	Info FunctionInfo(__func__);
-  Vector TempNormal, helper;
-  double Restradius;
-  Vector OtherCenter;
-  Center->Zero();
-  helper = sin(2.*alpha) * a;
-  (*Center) += helper;
-  helper = sin(2.*beta) * b;
-  (*Center) += helper;
-  helper = sin(2.*gamma) * c;
-  (*Center) += helper;
-  //*Center = a * sin(2.*alpha) + b * sin(2.*beta) + c * sin(2.*gamma) ;
-  Center->Scale(1./(sin(2.*alpha) + sin(2.*beta) + sin(2.*gamma)));
-  (*NewUmkreismittelpunkt) = (*Center);
-  DoLog(1) && (Log() << Verbose(1) << "Center of new circumference is " << *NewUmkreismittelpunkt << ".\n");
-  // Here we calculated center of circumscribing circle, using barycentric coordinates
-  DoLog(1) && (Log() << Verbose(1) << "Center of circumference is " << *Center << " in direction " << *Direction << ".\n");
-
-  TempNormal = a - b;
-  helper = a - c;
-  TempNormal.VectorProduct(helper);
-  if (fabs(HalfplaneIndicator) < MYEPSILON)
-    {
-      if ((TempNormal.ScalarProduct(*AlternativeDirection) <0 && AlternativeIndicator >0) || (TempNormal.ScalarProduct(*AlternativeDirection) >0 && AlternativeIndicator <0))
-        {
-          TempNormal *= -1;
-        }
-    }
-  else
-    {
-      if (((TempNormal.ScalarProduct(*Direction)<0) && (HalfplaneIndicator >0)) || ((TempNormal.ScalarProduct(*Direction)>0) && (HalfplaneIndicator<0)))
-        {
-          TempNormal *= -1;
-        }
-    }
-
-  TempNormal.Normalize();
-  Restradius = sqrt(RADIUS*RADIUS - Umkreisradius*Umkreisradius);
-  DoLog(1) && (Log() << Verbose(1) << "Height of center of circumference to center of sphere is " << Restradius << ".\n");
-  TempNormal.Scale(Restradius);
-  DoLog(1) && (Log() << Verbose(1) << "Shift vector to sphere of circumference is " << TempNormal << ".\n");
-  (*Center) += TempNormal;
-  DoLog(1) && (Log() << Verbose(1) << "Center of sphere of circumference is " << *Center << ".\n");
-  GetSphere(&OtherCenter, a, b, c, RADIUS);
-  DoLog(1) && (Log() << Verbose(1) << "OtherCenter of sphere of circumference is " << OtherCenter << ".\n");
-};
-
-
-/** Constructs the center of the circumcircle defined by three points \a *a, \a *b and \a *c.
- * \param *Center new center on return
- * \param *a first point
- * \param *b second point
- * \param *c third point
- */
-void GetCenterofCircumcircle(Vector &Center, const Vector &a, const Vector &b, const Vector &c)
-{
-	Info FunctionInfo(__func__);
-  Vector helper;
-  Vector SideA = b - c;
-  Vector SideB = c - a;
-  Vector SideC = a - b;
-
-  helper[0] = SideA.NormSquared()*(SideB.NormSquared()+SideC.NormSquared() - SideA.NormSquared());
-  helper[1] = SideB.NormSquared()*(SideC.NormSquared()+SideA.NormSquared() - SideB.NormSquared());
-  helper[2] = SideC.NormSquared()*(SideA.NormSquared()+SideB.NormSquared() - SideC.NormSquared());
-
-  Center.Zero();
-  Center += helper[0] * a;
-  Center += helper[1] * b;
-  Center += helper[2] * c;
-  if (fabs(helper[0]+helper[1]+helper[2]) > MYEPSILON)
-    Center.Scale(1./(helper[0]+helper[1]+helper[2]));
-  Log() << Verbose(1) << "INFO: Center (2nd algo) is at " << Center << "." << endl;
-};
-
-/** Returns the parameter "path length" for a given \a NewSphereCenter relative to \a OldSphereCenter on a circle on the plane \a CirclePlaneNormal with center \a CircleCenter and radius \a CircleRadius.
- * Test whether the \a NewSphereCenter is really on the given plane and in distance \a CircleRadius from \a CircleCenter.
- * It calculates the angle, making it unique on [0,2.*M_PI) by comparing to SearchDirection.
- * Also the new center is invalid if it the same as the old one and does not lie right above (\a NormalVector) the base line (\a CircleCenter).
- * \param CircleCenter Center of the parameter circle
- * \param CirclePlaneNormal normal vector to plane of the parameter circle
- * \param CircleRadius radius of the parameter circle
- * \param NewSphereCenter new center of a circumcircle
- * \param OldSphereCenter old center of a circumcircle, defining the zero "path length" on the parameter circle
- * \param NormalVector normal vector
- * \param SearchDirection search direction to make angle unique on return.
- * \param HULLEPSILON machine precision for tesselation points
- * \return Angle between \a NewSphereCenter and \a OldSphereCenter relative to \a CircleCenter, 2.*M_PI if one test fails
- */
-double GetPathLengthonCircumCircle(const Vector &CircleCenter, const Vector &CirclePlaneNormal, const double CircleRadius, const Vector &NewSphereCenter, const Vector &OldSphereCenter, const Vector &NormalVector, const Vector &SearchDirection, const double HULLEPSILON)
-{
-	Info FunctionInfo(__func__);
-  Vector helper;
-  double radius, alpha;
-
-  Vector RelativeOldSphereCenter = OldSphereCenter - CircleCenter;
-  Vector RelativeNewSphereCenter = NewSphereCenter - CircleCenter;
-  helper = RelativeNewSphereCenter;
-  // test whether new center is on the parameter circle's plane
-  if (fabs(helper.ScalarProduct(CirclePlaneNormal)) > HULLEPSILON) {
-    DoeLog(1) && (eLog()<< Verbose(1) << "Something's very wrong here: NewSphereCenter is not on the band's plane as desired by " <<fabs(helper.ScalarProduct(CirclePlaneNormal))  << "!" << endl);
-    helper.ProjectOntoPlane(CirclePlaneNormal);
-  }
-  radius = helper.NormSquared();
-  // test whether the new center vector has length of CircleRadius
-  if (fabs(radius - CircleRadius) > HULLEPSILON)
-    DoeLog(1) && (eLog()<< Verbose(1) << "The projected center of the new sphere has radius " << radius << " instead of " << CircleRadius << "." << endl);
-  alpha = helper.Angle(RelativeOldSphereCenter);
-  // make the angle unique by checking the halfplanes/search direction
-  if (helper.ScalarProduct(SearchDirection) < -HULLEPSILON)  // acos is not unique on [0, 2.*M_PI), hence extra check to decide between two half intervals
-    alpha = 2.*M_PI - alpha;
-  DoLog(1) && (Log() << Verbose(1) << "INFO: RelativeNewSphereCenter is " << helper << ", RelativeOldSphereCenter is " << RelativeOldSphereCenter << " and resulting angle is " << alpha << "." << endl);
-  radius = helper.distance(RelativeOldSphereCenter);
-  helper.ProjectOntoPlane(NormalVector);
-  // check whether new center is somewhat away or at least right over the current baseline to prevent intersecting triangles
-  if ((radius > HULLEPSILON) || (helper.Norm() < HULLEPSILON)) {
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Distance between old and new center is " << radius << " and between new center and baseline center is " << helper.Norm() << "." << endl);
-    return alpha;
-  } else {
-    DoLog(1) && (Log() << Verbose(1) << "INFO: NewSphereCenter " << RelativeNewSphereCenter << " is too close to RelativeOldSphereCenter" << RelativeOldSphereCenter << "." << endl);
-    return 2.*M_PI;
-  }
-};
-
-struct Intersection {
-  Vector x1;
-  Vector x2;
-  Vector x3;
-  Vector x4;
-};
-
-/** Gets the angle between a point and a reference relative to the provided center.
- * We have two shanks point and reference between which the angle is calculated
- * and by scalar product with OrthogonalVector we decide the interval.
- * @param point to calculate the angle for
- * @param reference to which to calculate the angle
- * @param OrthogonalVector points in direction of [pi,2pi] interval
- *
- * @return angle between point and reference
- */
-double GetAngle(const Vector &point, const Vector &reference, const Vector &OrthogonalVector)
-{
-	Info FunctionInfo(__func__);
-  if (reference.IsZero())
-    return M_PI;
-
-  // calculate both angles and correct with in-plane vector
-  if (point.IsZero())
-    return M_PI;
-  double phi = point.Angle(reference);
-  if (OrthogonalVector.ScalarProduct(point) > 0) {
-    phi = 2.*M_PI - phi;
-  }
-
-  DoLog(1) && (Log() << Verbose(1) << "INFO: " << point << " has angle " << phi << " with respect to reference " << reference << "." << endl);
-
-  return phi;
-}
-
-
-/** Calculates the volume of a general tetraeder.
- * \param *a first vector
- * \param *b second vector
- * \param *c third vector
- * \param *d fourth vector
- * \return \f$ \frac{1}{6} \cdot ((a-d) \times (a-c) \cdot  (a-b)) \f$
- */
-double CalculateVolumeofGeneralTetraeder(const Vector &a, const Vector &b, const Vector &c, const Vector &d)
-{
-	Info FunctionInfo(__func__);
-  Vector Point, TetraederVector[3];
-  double volume;
-
-  TetraederVector[0] = a;
-  TetraederVector[1] = b;
-  TetraederVector[2] = c;
-  for (int j=0;j<3;j++)
-    TetraederVector[j].SubtractVector(d);
-  Point = TetraederVector[0];
-  Point.VectorProduct(TetraederVector[1]);
-  volume = 1./6. * fabs(Point.ScalarProduct(TetraederVector[2]));
-  return volume;
-};
-
-/** Calculates the area of a general triangle.
- * We use the Heron's formula of area, [Bronstein, S. 138]
- * \param &A first vector
- * \param &B second vector
- * \param &C third vector
- * \return \f$ \frac{1}{6} \cdot ((a-d) \times (a-c) \cdot  (a-b)) \f$
- */
-double CalculateAreaofGeneralTriangle(const Vector &A, const Vector &B, const Vector &C)
-{
-  Info FunctionInfo(__func__);
-
-  const double sidea = B.distance(C);
-  const double sideb = A.distance(C);
-  const double sidec = A.distance(B);
-  const double s = (sidea+sideb+sidec)/2.;
-
-  const double area = sqrt(s*(s-sidea)*(s-sideb)*(s-sidec));
-  return area;
-};
-
-
-/** Checks for a new special triangle whether one of its edges is already present with one one triangle connected.
- * This enforces that special triangles (i.e. degenerated ones) should at last close the open-edge frontier and not
- * make it bigger (i.e. closing one (the baseline) and opening two new ones).
- * \param TPS[3] nodes of the triangle
- * \return true - there is such a line (i.e. creation of degenerated triangle is valid), false - no such line (don't create)
- */
-bool CheckLineCriteriaForDegeneratedTriangle(const BoundaryPointSet * const nodes[3])
-{
-	Info FunctionInfo(__func__);
-  bool result = false;
-  int counter = 0;
-
-  // check all three points
-  for (int i=0;i<3;i++)
-    for (int j=i+1; j<3; j++) {
-      if (nodes[i] == NULL) {
-        DoLog(1) && (Log() << Verbose(1) << "Node nr. " << i << " is not yet present." << endl);
-        result = true;
-      } else if (nodes[i]->lines.find(nodes[j]->node->getNr()) != nodes[i]->lines.end()) {  // there already is a line
-        LineMap::const_iterator FindLine;
-        pair<LineMap::const_iterator,LineMap::const_iterator> FindPair;
-        FindPair = nodes[i]->lines.equal_range(nodes[j]->node->getNr());
-        for (FindLine = FindPair.first; FindLine != FindPair.second; ++FindLine) {
-          // If there is a line with less than two attached triangles, we don't need a new line.
-          if (FindLine->second->triangles.size() < 2) {
-            counter++;
-            break;  // increase counter only once per edge
-          }
-        }
-      } else { // no line
-        DoLog(1) && (Log() << Verbose(1) << "The line between " << *nodes[i] << " and " << *nodes[j] << " is not yet present, hence no need for a degenerate triangle." << endl);
-        result = true;
-      }
-    }
-  if ((!result) && (counter > 1)) {
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Degenerate triangle is ok, at least two, here " << counter << ", existing lines are used." << endl);
-    result = true;
-  }
-  return result;
-};
-
-
-///** Sort function for the candidate list.
-// */
-//bool SortCandidates(const CandidateForTesselation* candidate1, const CandidateForTesselation* candidate2)
-//{
-//	Info FunctionInfo(__func__);
-//  Vector BaseLineVector, OrthogonalVector, helper;
-//  if (candidate1->BaseLine != candidate2->BaseLine) {  // sanity check
-//    DoeLog(1) && (eLog()<< Verbose(1) << "sortCandidates was called for two different baselines: " << candidate1->BaseLine << " and " << candidate2->BaseLine << "." << endl);
-//    //return false;
-//    exit(1);
-//  }
-//  // create baseline vector
-//  BaseLineVector.CopyVector(candidate1->BaseLine->endpoints[1]->node->node);
-//  BaseLineVector.SubtractVector(candidate1->BaseLine->endpoints[0]->node->node);
-//  BaseLineVector.Normalize();
-//
-//  // create normal in-plane vector to cope with acos() non-uniqueness on [0,2pi] (note that is pointing in the "right" direction already, hence ">0" test!)
-//  helper.CopyVector(candidate1->BaseLine->endpoints[0]->node->node);
-//  helper.SubtractVector(candidate1->point->node);
-//  OrthogonalVector.CopyVector(&helper);
-//  helper.VectorProduct(&BaseLineVector);
-//  OrthogonalVector.SubtractVector(&helper);
-//  OrthogonalVector.Normalize();
-//
-//  // calculate both angles and correct with in-plane vector
-//  helper.CopyVector(candidate1->point->node);
-//  helper.SubtractVector(candidate1->BaseLine->endpoints[0]->node->node);
-//  double phi = BaseLineVector.Angle(&helper);
-//  if (OrthogonalVector.ScalarProduct(&helper) > 0) {
-//    phi = 2.*M_PI - phi;
-//  }
-//  helper.CopyVector(candidate2->point->node);
-//  helper.SubtractVector(candidate1->BaseLine->endpoints[0]->node->node);
-//  double psi = BaseLineVector.Angle(&helper);
-//  if (OrthogonalVector.ScalarProduct(&helper) > 0) {
-//    psi = 2.*M_PI - psi;
-//  }
-//
-//  Log() << Verbose(1) << *candidate1->point << " has angle " << phi << endl;
-//  Log() << Verbose(1) << *candidate2->point << " has angle " << psi << endl;
-//
-//  // return comparison
-//  return phi < psi;
-//};
-
-/**
- * Finds the point which is second closest to the provided one.
- *
- * @param Point to which to find the second closest other point
- * @param linked cell structure
- *
- * @return point which is second closest to the provided one
- */
-TesselPoint* FindSecondClosestTesselPoint(const Vector& Point, const LinkedCell* const LC)
-{
-	Info FunctionInfo(__func__);
-  TesselPoint* closestPoint = NULL;
-  TesselPoint* secondClosestPoint = NULL;
-  double distance = 1e16;
-  double secondDistance = 1e16;
-  Vector helper;
-  int N[NDIM], Nlower[NDIM], Nupper[NDIM];
-
-  LC->SetIndexToVector(Point); // ignore status as we calculate bounds below sensibly
-  for(int i=0;i<NDIM;i++) // store indices of this cell
-    N[i] = LC->n[i];
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Center cell is " << N[0] << ", " << N[1] << ", " << N[2] << " with No. " << LC->index << "." << endl);
-
-  LC->GetNeighbourBounds(Nlower, Nupper);
-  //Log() << Verbose(1) << endl;
-  for (LC->n[0] = Nlower[0]; LC->n[0] <= Nupper[0]; LC->n[0]++)
-    for (LC->n[1] = Nlower[1]; LC->n[1] <= Nupper[1]; LC->n[1]++)
-      for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
-        const TesselPointSTLList *List = LC->GetCurrentCell();
-        //Log() << Verbose(1) << "The current cell " << LC->n[0] << "," << LC->n[1] << "," << LC->n[2] << endl;
-        if (List != NULL) {
-          for (TesselPointSTLList::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
-            helper = (Point) - ((*Runner)->getPosition());
-            double currentNorm = helper. Norm();
-            if (currentNorm < distance) {
-              // remember second point
-              secondDistance = distance;
-              secondClosestPoint = closestPoint;
-              // mark down new closest point
-              distance = currentNorm;
-              closestPoint = (*Runner);
-              //Log() << Verbose(2) << "INFO: New Second Nearest Neighbour is " << *secondClosestPoint << "." << endl;
-            }
-          }
-        } else {
-          DoeLog(1) && (eLog() << Verbose(1) << "The current cell " << LC->n[0] << "," << LC->n[1] << "," << LC->n[2] << " is invalid!" << endl);
-        }
-      }
-
-  return secondClosestPoint;
-};
-
-/**
- * Finds the point which is closest to the provided one.
- *
- * @param Point to which to find the closest other point
- * @param SecondPoint the second closest other point on return, NULL if none found
- * @param linked cell structure
- *
- * @return point which is closest to the provided one, NULL if none found
- */
-TesselPoint* FindClosestTesselPoint(const Vector& Point, TesselPoint *&SecondPoint, const LinkedCell* const LC)
-{
-	Info FunctionInfo(__func__);
-  TesselPoint* closestPoint = NULL;
-  SecondPoint = NULL;
-  double distance = 1e16;
-  double secondDistance = 1e16;
-  Vector helper;
-  int N[NDIM], Nlower[NDIM], Nupper[NDIM];
-
-  LC->SetIndexToVector(Point); // ignore status as we calculate bounds below sensibly
-  for(int i=0;i<NDIM;i++) // store indices of this cell
-    N[i] = LC->n[i];
-  DoLog(1) && (Log() << Verbose(1) << "INFO: Center cell is " << N[0] << ", " << N[1] << ", " << N[2] << " with No. " << LC->index << "." << endl);
-
-  LC->GetNeighbourBounds(Nlower, Nupper);
-  //Log() << Verbose(1) << endl;
-  for (LC->n[0] = Nlower[0]; LC->n[0] <= Nupper[0]; LC->n[0]++)
-    for (LC->n[1] = Nlower[1]; LC->n[1] <= Nupper[1]; LC->n[1]++)
-      for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
-        const TesselPointSTLList *List = LC->GetCurrentCell();
-        //Log() << Verbose(1) << "The current cell " << LC->n[0] << "," << LC->n[1] << "," << LC->n[2] << endl;
-        if (List != NULL) {
-          for (TesselPointSTLList::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
-            helper = (Point) - ((*Runner)->getPosition());
-            double currentNorm = helper.NormSquared();
-            if (currentNorm < distance) {
-              secondDistance = distance;
-              SecondPoint = closestPoint;
-              distance = currentNorm;
-              closestPoint = (*Runner);
-              //Log() << Verbose(1) << "INFO: New Nearest Neighbour is " << *closestPoint << "." << endl;
-            } else if (currentNorm < secondDistance) {
-              secondDistance = currentNorm;
-              SecondPoint = (*Runner);
-              //Log() << Verbose(1) << "INFO: New Second Nearest Neighbour is " << *SecondPoint << "." << endl;
-            }
-          }
-        } else {
-          DoeLog(1) && (eLog() << Verbose(1) << "The current cell " << LC->n[0] << "," << LC->n[1] << "," << LC->n[2] << " is invalid!" << endl);
-        }
-      }
-  // output
-  if (closestPoint != NULL) {
-    DoLog(1) && (Log() << Verbose(1) << "Closest point is " << *closestPoint);
-    if (SecondPoint != NULL)
-      DoLog(0) && (Log() << Verbose(0) << " and second closest is " << *SecondPoint);
-    DoLog(0) && (Log() << Verbose(0) << "." << endl);
-  }
-  return closestPoint;
-};
-
-/** Returns the closest point on \a *Base with respect to \a *OtherBase.
- * \param *out output stream for debugging
- * \param *Base reference line
- * \param *OtherBase other base line
- * \return Vector on reference line that has closest distance
- */
-Vector * GetClosestPointBetweenLine(const BoundaryLineSet * const Base, const BoundaryLineSet * const OtherBase)
-{
-	Info FunctionInfo(__func__);
-  // construct the plane of the two baselines (i.e. take both their directional vectors)
-  Vector Baseline = (Base->endpoints[1]->node->getPosition()) - (Base->endpoints[0]->node->getPosition());
-  Vector OtherBaseline = (OtherBase->endpoints[1]->node->getPosition()) - (OtherBase->endpoints[0]->node->getPosition());
-  Vector Normal = Baseline;
-  Normal.VectorProduct(OtherBaseline);
-  Normal.Normalize();
-  DoLog(1) && (Log() << Verbose(1) << "First direction is " << Baseline << ", second direction is " << OtherBaseline << ", normal of intersection plane is " << Normal << "." << endl);
-
-  // project one offset point of OtherBase onto this plane (and add plane offset vector)
-  Vector NewOffset = (OtherBase->endpoints[0]->node->getPosition()) - (Base->endpoints[0]->node->getPosition());
-  NewOffset.ProjectOntoPlane(Normal);
-  NewOffset += (Base->endpoints[0]->node->getPosition());
-  Vector NewDirection = NewOffset + OtherBaseline;
-
-  // calculate the intersection between this projected baseline and Base
-  Vector *Intersection = new Vector;
-  Line line1 = makeLineThrough((Base->endpoints[0]->node->getPosition()),(Base->endpoints[1]->node->getPosition()));
-  Line line2 = makeLineThrough(NewOffset, NewDirection);
-  *Intersection = line1.getIntersection(line2);
-  Normal = (*Intersection) - (Base->endpoints[0]->node->getPosition());
-  DoLog(1) && (Log() << Verbose(1) << "Found closest point on " << *Base << " at " << *Intersection << ", factor in line is " << fabs(Normal.ScalarProduct(Baseline)/Baseline.NormSquared()) << "." << endl);
-
-  return Intersection;
-};
-
-/** Returns the distance to the plane defined by \a *triangle
- * \param *out output stream for debugging
- * \param *x Vector to calculate distance to
- * \param *triangle triangle defining plane
- * \return distance between \a *x and plane defined by \a *triangle, -1 - if something went wrong
- */
-double DistanceToTrianglePlane(const Vector *x, const BoundaryTriangleSet * const triangle)
-{
-	Info FunctionInfo(__func__);
-  double distance = 0.;
-  if (x == NULL) {
-    return -1;
-  }
-  distance = x->DistanceToSpace(triangle->getPlane());
-  return distance;
-};
-
-/** Creates the objects in a VRML file.
- * \param *out output stream for debugging
- * \param *vrmlfile output stream for tecplot data
- * \param *Tess Tesselation structure with constructed triangles
- * \param *mol molecule structure with atom positions
- */
-void WriteVrmlFile(ofstream * const vrmlfile, const Tesselation * const Tess, IPointCloud & cloud)
-{
-	Info FunctionInfo(__func__);
-  TesselPoint *Walker = NULL;
-  int i;
-  Vector *center = cloud.GetCenter();
-  if (vrmlfile != NULL) {
-    //Log() << Verbose(1) << "Writing Raster3D file ... ";
-    *vrmlfile << "#VRML V2.0 utf8" << endl;
-    *vrmlfile << "#Created by molecuilder" << endl;
-    *vrmlfile << "#All atoms as spheres" << endl;
-    cloud.GoToFirst();
-    while (!cloud.IsEnd()) {
-      Walker = cloud.GetPoint();
-      *vrmlfile << "Sphere {" << endl << "  "; // 2 is sphere type
-      for (i=0;i<NDIM;i++)
-        *vrmlfile << Walker->at(i)-center->at(i) << " ";
-      *vrmlfile << "\t0.1\t1. 1. 1." << endl; // radius 0.05 and white as colour
-      cloud.GoToNext();
-    }
-
-    *vrmlfile << "# All tesselation triangles" << endl;
-    for (TriangleMap::const_iterator TriangleRunner = Tess->TrianglesOnBoundary.begin(); TriangleRunner != Tess->TrianglesOnBoundary.end(); TriangleRunner++) {
-      *vrmlfile << "1" << endl << "  "; // 1 is triangle type
-      for (i=0;i<3;i++) { // print each node
-        for (int j=0;j<NDIM;j++)  // and for each node all NDIM coordinates
-          *vrmlfile << TriangleRunner->second->endpoints[i]->node->at(j)-center->at(j) << " ";
-        *vrmlfile << "\t";
-      }
-      *vrmlfile << "1. 0. 0." << endl;  // red as colour
-      *vrmlfile << "18" << endl << "  0.5 0.5 0.5" << endl; // 18 is transparency type for previous object
-    }
-  } else {
-    DoeLog(1) && (eLog()<< Verbose(1) << "Given vrmlfile is " << vrmlfile << "." << endl);
-  }
-  delete(center);
-};
-
-/** Writes additionally the current sphere (i.e. the last triangle to file).
- * \param *out output stream for debugging
- * \param *rasterfile output stream for tecplot data
- * \param *Tess Tesselation structure with constructed triangles
- * \param *mol molecule structure with atom positions
- */
-void IncludeSphereinRaster3D(ofstream * const rasterfile, const Tesselation * const Tess, IPointCloud & cloud)
-{
-	Info FunctionInfo(__func__);
-  Vector helper;
-
-  if (Tess->LastTriangle != NULL) {
-    // include the current position of the virtual sphere in the temporary raster3d file
-    Vector *center = cloud.GetCenter();
-    // make the circumsphere's center absolute again
-    Vector helper = (1./3.) * ((Tess->LastTriangle->endpoints[0]->node->getPosition()) +
-                               (Tess->LastTriangle->endpoints[1]->node->getPosition()) +
-                               (Tess->LastTriangle->endpoints[2]->node->getPosition()));
-    helper -= (*center);
-    // and add to file plus translucency object
-    *rasterfile << "# current virtual sphere\n";
-    *rasterfile << "8\n  25.0    0.6     -1.0 -1.0 -1.0     0.2        0 0 0 0\n";
-    *rasterfile << "2\n  " << helper[0] << " " << helper[1] << " " << helper[2] << "\t" << 5. << "\t1 0 0\n";
-    *rasterfile << "9\n  terminating special property\n";
-    delete(center);
-  }
-};
-
-/** Creates the objects in a raster3d file (renderable with a header.r3d).
- * \param *out output stream for debugging
- * \param *rasterfile output stream for tecplot data
- * \param *Tess Tesselation structure with constructed triangles
- * \param *mol molecule structure with atom positions
- */
-void WriteRaster3dFile(ofstream * const rasterfile, const Tesselation * const Tess, IPointCloud & cloud)
-{
-	Info FunctionInfo(__func__);
-  TesselPoint *Walker = NULL;
-  int i;
-  Vector *center = cloud.GetCenter();
-  if (rasterfile != NULL) {
-    //Log() << Verbose(1) << "Writing Raster3D file ... ";
-    *rasterfile << "# Raster3D object description, created by MoleCuilder" << endl;
-    *rasterfile << "@header.r3d" << endl;
-    *rasterfile << "# All atoms as spheres" << endl;
-    cloud.GoToFirst();
-    while (!cloud.IsEnd()) {
-      Walker = cloud.GetPoint();
-      *rasterfile << "2" << endl << "  ";  // 2 is sphere type
-      for (int j=0;j<NDIM;j++) { // and for each node all NDIM coordinates
-        const double tmp = Walker->at(j)-center->at(j);
-        *rasterfile << ((fabs(tmp) < MYEPSILON) ? 0 : tmp) << " ";
-      }
-      *rasterfile << "\t0.1\t1. 1. 1." << endl; // radius 0.05 and white as colour
-      cloud.GoToNext();
-    }
-
-    *rasterfile << "# All tesselation triangles" << endl;
-    *rasterfile << "8\n  25. -1.   1. 1. 1.   0.0    0 0 0 2\n  SOLID     1.0 0.0 0.0\n  BACKFACE  0.3 0.3 1.0   0 0\n";
-    for (TriangleMap::const_iterator TriangleRunner = Tess->TrianglesOnBoundary.begin(); TriangleRunner != Tess->TrianglesOnBoundary.end(); TriangleRunner++) {
-      *rasterfile << "1" << endl << "  ";  // 1 is triangle type
-      for (i=0;i<3;i++) {  // print each node
-        for (int j=0;j<NDIM;j++) { // and for each node all NDIM coordinates
-          const double tmp = TriangleRunner->second->endpoints[i]->node->at(j)-center->at(j);
-          *rasterfile << ((fabs(tmp) < MYEPSILON) ? 0 : tmp) << " ";
-        }
-        *rasterfile << "\t";
-      }
-      *rasterfile << "1. 0. 0." << endl;  // red as colour
-      //*rasterfile << "18" << endl << "  0.5 0.5 0.5" << endl;  // 18 is transparency type for previous object
-    }
-    *rasterfile << "9\n#  terminating special property\n";
-  } else {
-    DoeLog(1) && (eLog()<< Verbose(1) << "Given rasterfile is " << rasterfile << "." << endl);
-  }
-  IncludeSphereinRaster3D(rasterfile, Tess, cloud);
-  delete(center);
-};
-
-/** This function creates the tecplot file, displaying the tesselation of the hull.
- * \param *out output stream for debugging
- * \param *tecplot output stream for tecplot data
- * \param N arbitrary number to differentiate various zones in the tecplot format
- */
-void WriteTecplotFile(ofstream * const tecplot, const Tesselation * const TesselStruct, IPointCloud & cloud, const int N)
-{
-	Info FunctionInfo(__func__);
-  if ((tecplot != NULL) && (TesselStruct != NULL)) {
-    // write header
-    *tecplot << "TITLE = \"3D CONVEX SHELL\"" << endl;
-    *tecplot << "VARIABLES = \"X\" \"Y\" \"Z\" \"U\"" << endl;
-    *tecplot << "ZONE T=\"";
-    if (N < 0) {
-      *tecplot << cloud.GetName();
-    } else {
-      *tecplot << N << "-";
-      if (TesselStruct->LastTriangle != NULL) {
-        for (int i=0;i<3;i++)
-          *tecplot << (i==0 ? "" : "_") << TesselStruct->LastTriangle->endpoints[i]->node->getName();
-      } else {
-        *tecplot << "none";
-      }
-    }
-    *tecplot << "\", N=" << TesselStruct->PointsOnBoundary.size() << ", E=" << TesselStruct->TrianglesOnBoundary.size() << ", DATAPACKING=POINT, ZONETYPE=FETRIANGLE" << endl;
-    const int MaxId=cloud.GetMaxId();
-    ASSERT(MaxId >= 0, "WriteTecplotFile() - negative MaxId? No atoms present?");
-    int *LookupList = new int[MaxId+1];
-    for (int i=0; i<= MaxId ; i++){
-      LookupList[i] = -1;
-    }
-
-    // print atom coordinates
-    int Counter = 1;
-    TesselPoint *Walker = NULL;
-    for (PointMap::const_iterator target = TesselStruct->PointsOnBoundary.begin(); target != TesselStruct->PointsOnBoundary.end(); ++target) {
-      Walker = target->second->node;
-      ASSERT(Walker->getNr() <= MaxId, "WriteTecplotFile() - Id of particle greater than MaxId.");
-      LookupList[Walker->getNr()] = Counter++;
-      for (int i=0;i<NDIM;i++) {
-        const double tmp = Walker->at(i);
-        *tecplot << ((fabs(tmp) < MYEPSILON) ? 0 : tmp) << " ";
-      }
-      *tecplot << target->second->value << endl;
-    }
-    *tecplot << endl;
-    // print connectivity
-    DoLog(1) && (Log() << Verbose(1) << "The following triangles were created:" << endl);
-    for (TriangleMap::const_iterator runner = TesselStruct->TrianglesOnBoundary.begin(); runner != TesselStruct->TrianglesOnBoundary.end(); runner++) {
-      DoLog(1) && (Log() << Verbose(1) << " " << runner->second->endpoints[0]->node->getName() << "<->" << runner->second->endpoints[1]->node->getName() << "<->" << runner->second->endpoints[2]->node->getName() << endl);
-      *tecplot << LookupList[runner->second->endpoints[0]->node->getNr()] << " " << LookupList[runner->second->endpoints[1]->node->getNr()] << " " << LookupList[runner->second->endpoints[2]->node->getNr()] << endl;
-    }
-    delete[] (LookupList);
-  }
-};
-
-/** Calculates the concavity for each of the BoundaryPointSet's in a Tesselation.
- * Sets BoundaryPointSet::value equal to the number of connected lines that are not convex.
- * \param *out output stream for debugging
- * \param *TesselStruct pointer to Tesselation structure
- */
-void CalculateConcavityPerBoundaryPoint(const Tesselation * const TesselStruct)
-{
-	Info FunctionInfo(__func__);
-  class BoundaryPointSet *point = NULL;
-  class BoundaryLineSet *line = NULL;
-  class BoundaryTriangleSet *triangle = NULL;
-  double ConcavityPerLine = 0.;
-  double ConcavityPerTriangle = 0.;
-  double area = 0.;
-  double totalarea = 0.;
-
-  for (PointMap::const_iterator PointRunner = TesselStruct->PointsOnBoundary.begin(); PointRunner != TesselStruct->PointsOnBoundary.end(); PointRunner++) {
-    point = PointRunner->second;
-    DoLog(1) && (Log() << Verbose(1) << "INFO: Current point is " << *point << "." << endl);
-
-    // calculate mean concavity over all connected line
-    ConcavityPerLine = 0.;
-    for (LineMap::iterator LineRunner = point->lines.begin(); LineRunner != point->lines.end(); LineRunner++) {
-      line = LineRunner->second;
-      //Log() << Verbose(1) << "INFO: Current line of point " << *point << " is " << *line << "." << endl;
-      ConcavityPerLine -= line->CalculateConvexity();
-    }
-    ConcavityPerLine /= point->lines.size();
-
-    // weigh with total area of the surrounding triangles
-    totalarea  = 0.;
-    TriangleSet *triangles = TesselStruct->GetAllTriangles(PointRunner->second);
-    for (TriangleSet::iterator TriangleRunner = triangles->begin(); TriangleRunner != triangles->end(); ++TriangleRunner) {
-      totalarea += CalculateAreaofGeneralTriangle((*TriangleRunner)->endpoints[0]->node->getPosition() , (*TriangleRunner)->endpoints[1]->node->getPosition() , (*TriangleRunner)->endpoints[2]->node->getPosition());
-    }
-    ConcavityPerLine *= totalarea;
-
-    // calculate mean concavity over all attached triangles
-    ConcavityPerTriangle = 0.;
-    for (TriangleSet::const_iterator TriangleRunner = triangles->begin(); TriangleRunner != triangles->end(); ++TriangleRunner) {
-      line = (*TriangleRunner)->GetThirdLine(PointRunner->second);
-      triangle = line->GetOtherTriangle(*TriangleRunner);
-      area = CalculateAreaofGeneralTriangle(triangle->endpoints[0]->node->getPosition() , triangle->endpoints[1]->node->getPosition() , triangle->endpoints[2]->node->getPosition());
-      area += CalculateAreaofGeneralTriangle((*TriangleRunner)->endpoints[0]->node->getPosition() , (*TriangleRunner)->endpoints[1]->node->getPosition() , (*TriangleRunner)->endpoints[2]->node->getPosition());
-      area *= -line->CalculateConvexity();
-      if (area > 0)
-        ConcavityPerTriangle += area;
-//      else
-//        ConcavityPerTriangle -= area;
-    }
-    ConcavityPerTriangle /= triangles->size()/totalarea;
-    delete(triangles);
-
-    // add up
-    point->value = ConcavityPerLine + ConcavityPerTriangle;
-  }
-};
-
-
-
-/** Calculates the concavity for each of the BoundaryPointSet's in a Tesselation.
- * Sets BoundaryPointSet::value equal to the nearest distance to convex envelope.
- * \param *out output stream for debugging
- * \param *TesselStruct pointer to Tesselation structure
- * \param *Convex pointer to convex Tesselation structure as reference
- */
-void CalculateConstrictionPerBoundaryPoint(const Tesselation * const TesselStruct, const Tesselation * const Convex)
-{
-  Info FunctionInfo(__func__);
-  double distance = 0.;
-
-  for (PointMap::const_iterator PointRunner = TesselStruct->PointsOnBoundary.begin(); PointRunner != TesselStruct->PointsOnBoundary.end(); PointRunner++) {
-    DoeLog(1) && (eLog() << Verbose(1) << "INFO: Current point is " << * PointRunner->second << "." << endl);
-
-    distance = 0.;
-    for (TriangleMap::const_iterator TriangleRunner = Convex->TrianglesOnBoundary.begin(); TriangleRunner != Convex->TrianglesOnBoundary.end(); TriangleRunner++) {
-      const double CurrentDistance = Convex->GetDistanceSquaredToTriangle(PointRunner->second->node->getPosition() , TriangleRunner->second);
-      if (CurrentDistance < distance)
-        distance = CurrentDistance;
-    }
-
-    PointRunner->second->value = distance;
-  }
-};
-
-/** Checks whether each BoundaryLineSet in the Tesselation has two triangles.
- * \param *out output stream for debugging
- * \param *TesselStruct
- * \return true - all have exactly two triangles, false - some not, list is printed to screen
- */
-bool CheckListOfBaselines(const Tesselation * const TesselStruct)
-{
-	Info FunctionInfo(__func__);
-  LineMap::const_iterator testline;
-  bool result = false;
-  int counter = 0;
-
-  DoLog(1) && (Log() << Verbose(1) << "Check: List of Baselines with not two connected triangles:" << endl);
-  for (testline = TesselStruct->LinesOnBoundary.begin(); testline != TesselStruct->LinesOnBoundary.end(); testline++) {
-    if (testline->second->triangles.size() != 2) {
-      DoLog(2) && (Log() << Verbose(2) << *testline->second << "\t" << testline->second->triangles.size() << endl);
-      counter++;
-    }
-  }
-  if (counter == 0) {
-    DoLog(1) && (Log() << Verbose(1) << "None." << endl);
-    result = true;
-  }
-  return result;
-}
-
-/** Counts the number of triangle pairs that contain the given polygon.
- * \param *P polygon with endpoints to look for
- * \param *T set of triangles to create pairs from containing \a *P
- */
-int CountTrianglePairContainingPolygon(const BoundaryPolygonSet * const P, const TriangleSet * const T)
-{
-  Info FunctionInfo(__func__);
-  // check number of endpoints in *P
-  if (P->endpoints.size() != 4) {
-    DoeLog(1) && (eLog()<< Verbose(1) << "CountTrianglePairContainingPolygon works only on polygons with 4 nodes!" << endl);
-    return 0;
-  }
-
-  // check number of triangles in *T
-  if (T->size() < 2) {
-    DoeLog(1) && (eLog()<< Verbose(1) << "Not enough triangles to have pairs!" << endl);
-    return 0;
-  }
-
-  DoLog(0) && (Log() << Verbose(0) << "Polygon is " << *P << endl);
-  // create each pair, get the endpoints and check whether *P is contained.
-  int counter = 0;
-  PointSet Trianglenodes;
-  class BoundaryPolygonSet PairTrianglenodes;
-  for(TriangleSet::iterator Walker = T->begin(); Walker != T->end(); Walker++) {
-    for (int i=0;i<3;i++)
-      Trianglenodes.insert((*Walker)->endpoints[i]);
-
-    for(TriangleSet::iterator PairWalker = Walker; PairWalker != T->end(); PairWalker++) {
-      if (Walker != PairWalker) { // skip first
-        PairTrianglenodes.endpoints = Trianglenodes;
-        for (int i=0;i<3;i++)
-          PairTrianglenodes.endpoints.insert((*PairWalker)->endpoints[i]);
-        const int size = PairTrianglenodes.endpoints.size();
-        if (size == 4) {
-          DoLog(0) && (Log() << Verbose(0) << " Current pair of triangles: " << **Walker << "," << **PairWalker << " with " << size << " distinct endpoints:" << PairTrianglenodes << endl);
-          // now check
-          if (PairTrianglenodes.ContainsPresentTupel(P)) {
-            counter++;
-            DoLog(0) && (Log() << Verbose(0) << "  ACCEPT: Matches with " << *P << endl);
-          } else {
-            DoLog(0) && (Log() << Verbose(0) << "  REJECT: No match with " << *P << endl);
-          }
-        } else {
-          DoLog(0) && (Log() << Verbose(0) << "  REJECT: Less than four endpoints." << endl);
-        }
-      }
-    }
-    Trianglenodes.clear();
-  }
-  return counter;
-};
-
-/** Checks whether two give polygons have two or more points in common.
- * \param *P1 first polygon
- * \param *P2 second polygon
- * \return true - are connected, false = are note
- */
-bool ArePolygonsEdgeConnected(const BoundaryPolygonSet * const P1, const BoundaryPolygonSet * const P2)
-{
-  Info FunctionInfo(__func__);
-  int counter = 0;
-  for(PointSet::const_iterator Runner = P1->endpoints.begin(); Runner != P1->endpoints.end(); Runner++) {
-    if (P2->ContainsBoundaryPoint((*Runner))) {
-      counter++;
-      DoLog(1) && (Log() << Verbose(1) << *(*Runner) << " of second polygon is found in the first one." << endl);
-      return true;
-    }
-  }
-  return false;
-};
-
-/** Combines second into the first and deletes the second.
- * \param *P1 first polygon, contains all nodes on return
- * \param *&P2 second polygon, is deleted.
- */
-void CombinePolygons(BoundaryPolygonSet * const P1, BoundaryPolygonSet * &P2)
-{
-  Info FunctionInfo(__func__);
-  pair <PointSet::iterator, bool> Tester;
-  for(PointSet::iterator Runner = P2->endpoints.begin(); Runner != P2->endpoints.end(); Runner++) {
-    Tester = P1->endpoints.insert((*Runner));
-    if (Tester.second)
-      DoLog(0) && (Log() << Verbose(0) << "Inserting endpoint " << *(*Runner) << " into first polygon." << endl);
-  }
-  P2->endpoints.clear();
-  delete(P2);
-};
-
Index: c/tesselationhelpers.hpp
===================================================================
--- src/tesselationhelpers.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,73 +1,0 @@
-/*
- * TesselationHelpers.hpp
- *
- *  Auxiliary functions for the tesselation.
- *
- *  Created on: Aug 3, 2009
- *      Author: heber
- */
-
-#ifndef TESSELATIONHELPERS_HPP_
-#define TESSELATIONHELPERS_HPP_
-
-using namespace std;
-
-/*********************************************** includes ***********************************/
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <iosfwd>
-
-#include "BoundaryMaps.hpp"
-#include "Helpers/defs.hpp"
-
-/****************************************** forward declarations *****************************/
-
-class BoundaryPointSet;
-class BoundaryLineSet;
-class BoundaryTriangleSet;
-class BoundaryPolygonSet;
-class CandidateForTesselation;
-class LinkedCell;
-class TesselPoint;
-class IPointCloud;
-class Tesselation;
-class Vector;
-
-/********************************************** definitions *********************************/
-
-/********************************************** declarations *******************************/
-
-void GetSphere(Vector & Center, const Vector &a, const Vector &b, const Vector &c, const double RADIUS);
-void GetCenterOfSphere(Vector& Center, const Vector &a, const Vector &b, const Vector &c, Vector &NewUmkreismittelpunkt, const Vector &Direction, const Vector* const AlternativeDirection, const double HalfplaneIndicator, const double AlternativeIndicator, const double alpha, const double beta, const double gamma, const double RADIUS, const double Umkreisradius);
-void GetCenterofCircumcircle(Vector & Center, const Vector &a, const Vector &b, const Vector &c);
-double GetPathLengthonCircumCircle(const Vector &CircleCenter, const Vector &CirclePlaneNormal, const double CircleRadius, const Vector &NewSphereCenter, const Vector &OldSphereCenter, const Vector &NormalVector, const Vector &SearchDirection, const double HULLEPSILON);
-double CalculateVolumeofGeneralTetraeder(const Vector &a, const Vector &b, const Vector &c, const Vector &d);
-double CalculateAreaofGeneralTriangle(const Vector &A, const Vector &B, const Vector &C);
-double GetAngle(const Vector &point, const Vector &reference, const Vector &OrthogonalVector);
-
-bool CheckLineCriteriaForDegeneratedTriangle(const BoundaryPointSet * const nodes[3]);
-bool SortCandidates(const CandidateForTesselation* candidate1, const CandidateForTesselation *candidate2);
-TesselPoint* FindClosestTesselPoint(const Vector & Point, TesselPoint *&SecondPoint, const LinkedCell* const LC);
-TesselPoint* FindSecondClosestTesselPoint(const Vector &, const LinkedCell* const LC);
-Vector * GetClosestPointBetweenLine(const BoundaryLineSet * const Base, const BoundaryLineSet * const OtherBase);
-
-void WriteTecplotFile(ofstream * const tecplot, const Tesselation * const TesselStruct, IPointCloud & cloud, const int N);
-void WriteRaster3dFile(ofstream * const rasterfile, const Tesselation * const Tess, IPointCloud & cloud);
-void IncludeSphereinRaster3D(ofstream * const rasterfile, const Tesselation *Tess, IPointCloud & cloud);
-void WriteVrmlFile(ofstream * const vrmlfile, const Tesselation * const Tess, IPointCloud & cloud);
-void CalculateConcavityPerBoundaryPoint(const Tesselation * const TesselStruct);
-void CalculateConstrictionPerBoundaryPoint(const Tesselation * const TesselStruct, const Tesselation * const Convex);
-double DistanceToTrianglePlane(const Vector &x, const BoundaryTriangleSet * const triangle);
-
-bool CheckListOfBaselines(const Tesselation * const TesselStruct);
-
-int CountTrianglePairContainingPolygon(const BoundaryPolygonSet * const P, const TriangleSet * const T);
-bool ArePolygonsEdgeConnected(const BoundaryPolygonSet * const P1, const BoundaryPolygonSet * const P2);
-void CombinePolygons(BoundaryPolygonSet * const P1, BoundaryPolygonSet * &P2);
-
-
-#endif /* TESSELATIONHELPERS_HPP_ */
Index: c/triangleintersectionlist.cpp
===================================================================
--- src/triangleintersectionlist.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,195 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * triangleintersectionlist.cpp
- *
- * This files encapsulates the TriangleIntersectionList class where all matters related to points in space being how close to
- * a tesselated surface are answered, i.e. distance, is inside, ...
- *
- *  Created on: Mar 1, 2010
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include "CodePatterns/MemDebug.hpp"
-
-#include <boost/scoped_ptr.hpp>
-
-#include "triangleintersectionlist.hpp"
-
-#include "tesselation.hpp"
-#include "BoundaryMaps.hpp"
-#include "BoundaryPointSet.hpp"
-#include "BoundaryLineSet.hpp"
-#include "BoundaryTriangleSet.hpp"
-#include "CodePatterns/Info.hpp"
-#include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
-#include "Helpers/defs.hpp"
-#include "LinearAlgebra/Vector.hpp"
-
-/** Constructor for class TriangleIntersectionList.
- *
- */
-TriangleIntersectionList::TriangleIntersectionList(const Vector &x, const Tesselation *surface, const LinkedCell* LC) :
-  Point(x),
-  Tess(surface),
-  Vicinity(LC)
-{
-  Info FunctionInfo(__func__);
-  GatherIntersectionsWithTriangles();
-};
-
-/** Destructor for class TriangleIntersectionList.
- * Free's all allocated intersection vectors
- */
-TriangleIntersectionList::~TriangleIntersectionList()
-{
-  Info FunctionInfo(__func__);
-  for (TriangleVectorMap::iterator Runner = IntersectionList.begin(); Runner != IntersectionList.end(); Runner++)
-    delete((*Runner).second);
-};
-
-/** Returns the smallest distance between TriangleIntersectionList::Point and the surface given by
- * TriangleIntersectionList::Tess.
- * \return distance >=0, -1 if no specific distance could be found
- */
-double TriangleIntersectionList::GetSmallestDistance() const
-{
-  Info FunctionInfo(__func__);
-  FillDistanceList();
-  if (!DistanceList.empty())
-    return DistanceList.begin()->first;
-  else
-    // return reference, if none can be found
-    return -1.;
-};
-
-/** Returns the vector of closest intersection between TriangleIntersectionList::Point and the surface
- * TriangleIntersectionList::Tess.
- * \return Intersection vector or TriangleIntersectionList::Point if none could be found
- */
-Vector TriangleIntersectionList::GetClosestIntersection() const
-{
-  Info FunctionInfo(__func__);
-  TriangleVectorMap::const_iterator runner;
-  runner = GetIteratortoSmallestDistance();
-  if (runner != IntersectionList.end()) {
-    return *((*runner).second);
-  }
-  // return reference, if none can be found
-  return Point;
-};
-
-/** Returns the triangle closest to TriangleIntersectionList::Point and the surface
- * TriangleIntersectionList::Tess.
- * \return pointer to triangle or NULL if none could be found
- */
-BoundaryTriangleSet * TriangleIntersectionList::GetClosestTriangle() const
-{
-  Info FunctionInfo(__func__);
-  TriangleVectorMap::const_iterator runner;
-  runner = GetIteratortoSmallestDistance();
-  if (runner != IntersectionList.end()) {
-    return ((*runner).first);
-  }
-  // return reference, if none can be found
-  return NULL;
-};
-
-/** Checks whether reference TriangleIntersectionList::Point of this class is inside or outside.
- * \return true - TriangleIntersectionList::Point is inside, false - is outside
- */
-bool TriangleIntersectionList::IsInside() const
-{
-  Info FunctionInfo(__func__);
-  TriangleVectorMap::const_iterator runner;
-  runner = GetIteratortoSmallestDistance();
-  if (runner != IntersectionList.end()) {
-    // if we have found one, check Scalarproduct between the vector
-    Vector TestVector = (Point) - (*(*runner).second);
-    if (fabs(TestVector.NormSquared()) < MYEPSILON) //
-      return true;
-    const double sign = (*runner).first->NormalVector.ScalarProduct(TestVector);
-    if (sign < 0) {
-      return true;
-    } else {
-      return false;
-    }
-  }
-  // so far away from surface that there are no triangles in list
-  return false;
-};
-
-/** Puts all triangles in vicinity (by \a *LC) into a hash map with Intersection vectors.
- * Private function for constructor of TriangleIntersectionList.
- */
-void TriangleIntersectionList::GatherIntersectionsWithTriangles()
-{
-  Info FunctionInfo(__func__);
-
-  // get closest points
-  boost::scoped_ptr< DistanceToPointMap > points(Tess->FindClosestBoundaryPointsToVector(Point,Vicinity));
-  if (points == NULL) {
-    DoeLog(1) && (eLog()<< Verbose(1) << "There is no nearest point: too far away from the surface." << endl);
-    return;
-  }
-
-  // gather all triangles in *LC-neighbourhood
-  TriangleSet triangles;
-  for (DistanceToPointMap::iterator Runner = points->begin(); Runner != points->end(); Runner++)
-    for (LineMap::iterator LineRunner = Runner->second->lines.begin(); LineRunner != Runner->second->lines.end(); LineRunner++)
-      for (TriangleMap::iterator TriangleRunner = LineRunner->second->triangles.begin(); TriangleRunner != LineRunner->second->triangles.end(); TriangleRunner++)
-        triangles.insert(TriangleRunner->second);
-
-  Vector *Intersection = NULL;
-  for (TriangleSet::const_iterator TriangleRunner = triangles.begin(); TriangleRunner != triangles.end(); TriangleRunner++) {
-    // get intersection with triangle plane
-    Intersection = new Vector;
-    (*TriangleRunner)->GetClosestPointInsideTriangle(Point, *Intersection);
-    //Log() << Verbose(1) << "Intersection between " << Point << " and " << **TriangleRunner << " is at " << *Intersection << "." << endl;
-    IntersectionList.insert( pair<BoundaryTriangleSet *, Vector * > (*TriangleRunner, Intersection) );
-  }
-};
-
-/** Fills the private distance list
- */
-void TriangleIntersectionList::FillDistanceList() const
-{
-  Info FunctionInfo(__func__);
-  if (DistanceList.empty())
-    for (TriangleVectorMap::const_iterator runner = IntersectionList.begin(); runner != IntersectionList.end(); runner++)
-      DistanceList.insert( pair<double, BoundaryTriangleSet *> (Point.distance(*(*runner).second), (*runner).first) );
-
-  //for (DistanceTriangleMap::const_iterator runner = DistanceList.begin(); runner != DistanceList.end(); runner++)
-  //  Log() << Verbose(1) << (*runner).first << " away from " << *(*runner).second << endl;
-};
-
-
-/** Returns the iterator in VectorTriangleMap to the smallest distance.
- * This is a private helper function as the iterator is then evaluated in some other functions.
- * \return iterator or TriangleIntersectionList::IntersectionList.end() if none could be found
- */
-TriangleVectorMap::const_iterator TriangleIntersectionList::GetIteratortoSmallestDistance() const
-{
-  Info FunctionInfo(__func__);
-  FillDistanceList();
-
-  // do we have any intersections?
-  TriangleVectorMap::const_iterator runner;
-  if (!DistanceList.empty()) {
-    // get closest triangle
-    runner = IntersectionList.find(DistanceList.begin()->second);
-  }
-  return runner;
-};
-
Index: c/triangleintersectionlist.hpp
===================================================================
--- src/triangleintersectionlist.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,61 +1,0 @@
-/*
- * TriangleIntersectionList.hpp
- *
- *  Created on: Mar 1, 2010
- *      Author: heber
- */
-
-#ifndef TRIANGLEINTERSECTIONLIST_HPP_
-#define TRIANGLEINTERSECTIONLIST_HPP_
-
-using namespace std;
-
-/*********************************************** includes ***********************************/
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <map>
-
-/****************************************** forward declarations *****************************/
-
-class BoundaryTriangleSet;
-class LinkedCell;
-class Tesselation;
-class Vector;
-
-/********************************************** definitions *********************************/
-
-#define TriangleVectorMap map < class BoundaryTriangleSet *, Vector *>
-#define DistanceTriangleMap map < double, class BoundaryTriangleSet *>
-
-// ======================================================== class TriangleIntersectionList =======================================
-
-/** Stores all intersection vectors to a list of triangles.
- */
-class TriangleIntersectionList
-{
-public:
-  TriangleIntersectionList(const Vector &x, const Tesselation *surface, const LinkedCell* LC);
-  ~TriangleIntersectionList();
-
-  double GetSmallestDistance() const;
-  Vector GetClosestIntersection() const;
-  BoundaryTriangleSet * GetClosestTriangle() const;
-  bool IsInside() const;
-
-private:
-  void GatherIntersectionsWithTriangles();
-  TriangleVectorMap::const_iterator GetIteratortoSmallestDistance() const;
-  void FillDistanceList() const;
-
-  const Vector &Point;
-  const Tesselation *Tess;
-  const LinkedCell *Vicinity;
-  TriangleVectorMap IntersectionList;
-  mutable DistanceTriangleMap DistanceList;
-};
-
-#endif /* TRIANGLEINTERSECTIONLIST_HPP_ */
Index: c/unittests/AnalysisBondsUnitTest.cpp
===================================================================
--- src/unittests/AnalysisBondsUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,171 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * AnalysisBondsUnitTest.cpp
- *
- *  Created on: Nov 7, 2009
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-using namespace std;
-
-#include <cppunit/CompilerOutputter.h>
-#include <cppunit/extensions/TestFactoryRegistry.h>
-#include <cppunit/ui/text/TestRunner.h>
-
-#include <iostream>
-#include <stdio.h>
-#include <cstring>
-
-#include "analysis_bonds.hpp"
-#include "atom.hpp"
-#include "Bond/bond.hpp"
-#include "element.hpp"
-#include "Graph/BondGraph.hpp"
-#include "molecule.hpp"
-#include "periodentafel.hpp"
-#include "LinearAlgebra/Vector.hpp"
-#include "World.hpp"
-
-#include "AnalysisBondsUnitTest.hpp"
-
-#ifdef HAVE_TESTRUNNER
-#include "UnitTestMain.hpp"
-#endif /*HAVE_TESTRUNNER*/
-
-/********************************************** Test classes **************************************/
-
-// Registers the fixture into the 'registry'
-CPPUNIT_TEST_SUITE_REGISTRATION( AnalysisBondsTest );
-
-
-void AnalysisBondsTest::setUp()
-{
-  atom *Walker = NULL;
-
-  // get elements
-  hydrogen = World::getInstance().getPeriode()->FindElement(1);
-  carbon = World::getInstance().getPeriode()->FindElement(6);
-  CPPUNIT_ASSERT(hydrogen != NULL && "could not find element hydrogen");
-  CPPUNIT_ASSERT(carbon != NULL && "could not find element carbon");
-
-  // construct molecule (tetraeder of hydrogens)
-  TestMolecule = World::getInstance().createMolecule();
-  CPPUNIT_ASSERT(TestMolecule != NULL && "could not create molecule");
-  Walker = World::getInstance().createAtom();
-  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(1.5, 0., 1.5 ));
-  TestMolecule->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(0., 1.5, 1.5 ));
-  TestMolecule->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(1.5, 1.5, 0. ));
-  TestMolecule->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(0., 0., 0. ));
-  TestMolecule->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->setType(carbon);
-  Walker->setPosition(Vector(0.5, 0.5, 0.5 ));
-  TestMolecule->AddAtom(Walker);
-
-  // check that TestMolecule was correctly constructed
-  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 5 );
-
-  // create stream with table
-  std::stringstream test;
-  test << ".\tH\tHe\tLi\tBe\tB\tC\n";
-  test << "H\t1.\t1.\t1.\t1.\t1.\t1.2\n";
-  test << "He\t1.\t1.\t1.\t1.\t1.\t1.\n";
-  test << "Li\t1.\t1.\t1.\t1.\t1.\t1.\n";
-  test << "Be\t1.\t1.\t1.\t1.\t1.\t1.\n";
-  test << "B\t1.\t1.\t1.\t1.\t1.\t1.\n";
-  test << "C\t1.2\t1.\t1.\t1.\t1.\t1.5\n";
-  BG = new BondGraph(true);
-  CPPUNIT_ASSERT(BG != NULL && "could not create BondGraph");
-
-  CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(test) );
-  CPPUNIT_ASSERT_EQUAL( 1., BG->GetBondLength(0,0) );
-  CPPUNIT_ASSERT_EQUAL( 1.2, BG->GetBondLength(0,5) );
-  CPPUNIT_ASSERT_EQUAL( 1.5, BG->GetBondLength(5,5) );
-
-  molecule::atomVector Set = TestMolecule->getAtomSet();
-  BG->CreateAdjacency(Set);
-};
-
-
-void AnalysisBondsTest::tearDown()
-{
-  // remove the file
-  delete(BG);
-
-  // remove molecule
-  World::getInstance().destroyMolecule(TestMolecule);
-  // note that all the atoms are cleaned by TestMolecule
-  World::purgeInstance();
-};
-
-/** UnitTest for GetMaxMinMeanBondCount().
- */
-void AnalysisBondsTest::GetMaxMinMeanBondCountTest()
-{
-  double Min = 20.; // check that initialization resets these arbitrary values
-  double Mean = 200.;
-  double Max = 1e-6;
-  GetMaxMinMeanBondCount(TestMolecule, Min, Mean, Max);
-  CPPUNIT_ASSERT_EQUAL( 1., Min );
-  CPPUNIT_ASSERT_EQUAL( 1.6, Mean );
-  CPPUNIT_ASSERT_EQUAL( 4., Max );
-
-};
-
-/** UnitTest for MinMaxBondDistanceBetweenElements().
- */
-void AnalysisBondsTest::MinMeanMaxBondDistanceBetweenElementsTest()
-{
-  double Min = 20.; // check that initialization resets these arbitrary values
-  double Mean = 2e+6;
-  double Max = 1e-6;
-  double Min2 = 20.;
-  double Mean2 = 2e+6;
-  double Max2 = 1e-6;
-  const double maxbondlength = sqrt(1.*1. + 1.*1. + .5*.5);
-  const double minbondlength = sqrt(.5*.5 + .5*.5 + .5*.5);
-  const double meanbondlength = (minbondlength+3.*maxbondlength)/4.;
-  // check bond lengths C-H
-  MinMeanMaxBondDistanceBetweenElements(TestMolecule, hydrogen, carbon, Min, Mean, Max);
-  CPPUNIT_ASSERT_EQUAL( minbondlength , Min );
-  CPPUNIT_ASSERT_EQUAL( meanbondlength , Mean );
-  CPPUNIT_ASSERT_EQUAL( maxbondlength , Max );
-
-  // check that elements are symmetric, i.e. C-H == H-C
-  MinMeanMaxBondDistanceBetweenElements(TestMolecule, carbon, hydrogen, Min2, Mean2, Max2);
-  CPPUNIT_ASSERT_EQUAL( Min , Min2 );
-  CPPUNIT_ASSERT_EQUAL( Mean , Mean2 );
-  CPPUNIT_ASSERT_EQUAL( Max , Max2 );
-
-  // check no bond case (no bonds H-H in system!)
-  MinMeanMaxBondDistanceBetweenElements(TestMolecule, hydrogen, hydrogen, Min, Mean, Max);
-  CPPUNIT_ASSERT_EQUAL( 0. , Min );
-  CPPUNIT_ASSERT_EQUAL( 0. , Mean );
-  CPPUNIT_ASSERT_EQUAL( 0. , Max );
-};
Index: c/unittests/AnalysisBondsUnitTest.hpp
===================================================================
--- src/unittests/AnalysisBondsUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,49 +1,0 @@
-/*
- * AnalysisBondsUnitTest.hpp
- *
- *  Created on: Nov 7, 2009
- *      Author: heber
- */
-
-#ifndef ANALYSISBONDSUNITTEST_HPP_
-#define ANALYSISBONDSUNITTEST_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include <cppunit/extensions/HelperMacros.h>
-
-class BondGraph;
-class element;
-class molecule;
-class periodentafel;
-
-/********************************************** Test classes **************************************/
-
-class AnalysisBondsTest : public CppUnit::TestFixture
-{
-    CPPUNIT_TEST_SUITE( AnalysisBondsTest) ;
-    CPPUNIT_TEST ( GetMaxMinMeanBondCountTest );
-    CPPUNIT_TEST ( MinMeanMaxBondDistanceBetweenElementsTest );
-    CPPUNIT_TEST_SUITE_END();
-
-public:
-      void setUp();
-      void tearDown();
-      void GetMaxMinMeanBondCountTest();
-      void MinMeanMaxBondDistanceBetweenElementsTest();
-
-private:
-
-      molecule *TestMolecule;
-      const element *hydrogen;
-      const element *carbon;
-
-      BondGraph *BG;
-      string *filename;
-};
-
-#endif /* ANALYSISBONDSUNITTEST_HPP_ */
Index: c/unittests/AnalysisCorrelationToPointUnitTest.cpp
===================================================================
--- src/unittests/AnalysisCorrelationToPointUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,148 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * AnalysisCorrelationToPointUnitTest.cpp
- *
- *  Created on: Oct 13, 2009
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-using namespace std;
-
-#include <cppunit/CompilerOutputter.h>
-#include <cppunit/extensions/TestFactoryRegistry.h>
-#include <cppunit/ui/text/TestRunner.h>
-
-#include <cstring>
-
-#include "analysis_correlation.hpp"
-
-#include "Descriptors/MoleculeDescriptor.hpp"
-
-#include "atom.hpp"
-#include "element.hpp"
-#include "molecule.hpp"
-#include "linkedcell.hpp"
-#include "periodentafel.hpp"
-#include "World.hpp"
-
-#include "AnalysisCorrelationToPointUnitTest.hpp"
-
-#ifdef HAVE_TESTRUNNER
-#include "UnitTestMain.hpp"
-#endif /*HAVE_TESTRUNNER*/
-
-/********************************************** Test classes **************************************/
-
-// Registers the fixture into the 'registry'
-CPPUNIT_TEST_SUITE_REGISTRATION( AnalysisCorrelationToPointUnitTest );
-
-void AnalysisCorrelationToPointUnitTest::setUp()
-{
-  atom *Walker = NULL;
-
-  // init private all pointers to zero
-  TestMolecule = NULL;
-  pointmap = NULL;
-  binmap = NULL;
-  point = NULL;
-
-  // construct element list
-  std::vector<const element *> elements;
-  hydrogen = World::getInstance().getPeriode()->FindElement(1);
-  CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
-  elements.push_back(hydrogen);
-  // construct molecule (tetraeder of hydrogens)
-  TestMolecule = World::getInstance().createMolecule();
-  Walker = World::getInstance().createAtom();
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(1., 0., 1. ));
-  TestMolecule->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(0., 1., 1. ));
-  TestMolecule->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(1., 1., 0. ));
-  TestMolecule->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(0., 0., 0. ));
-  TestMolecule->AddAtom(Walker);
-
-  // check that TestMolecule was correctly constructed
-  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
-
-  TestMolecule->ActiveFlag = true;
-
-  // init point
-  point = new Vector(1.,1.,1.);
-
-  // init maps
-  World::getInstance().selectAllMolecules(AllMolecules());
-  allMolecules = World::getInstance().getSelectedMolecules();
-  CPPUNIT_ASSERT_EQUAL( (size_t) 1, allMolecules.size());
-  pointmap = CorrelationToPoint( allMolecules, elements, (const Vector *)point );
-  binmap = NULL;
-
-};
-
-
-void AnalysisCorrelationToPointUnitTest::tearDown()
-{
-  if (pointmap != NULL)
-    delete(pointmap);
-  if (binmap != NULL)
-    delete(binmap);
-
-  delete(point);
-  World::purgeInstance();
-  logger::purgeInstance();
-};
-
-void AnalysisCorrelationToPointUnitTest::CorrelationToPointTest()
-{
-  // do the pair correlation
-  CPPUNIT_ASSERT( pointmap != NULL );
-  CPPUNIT_ASSERT_EQUAL( (size_t)4, pointmap->size() );
-
-};
-
-void AnalysisCorrelationToPointUnitTest::CorrelationToPointBinNoRangeTest()
-{
-  BinPairMap::iterator tester;
-  // put pair correlation into bins and check with no range
-  binmap = BinData( pointmap, 0.5, 0., 0. );
-  OutputCorrelationMap<BinPairMap> ( (ofstream *)&cout, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
-  CPPUNIT_ASSERT_EQUAL( (size_t)3, binmap->size() );
-  tester = binmap->begin();
-  CPPUNIT_ASSERT_EQUAL( 1., tester->first );
-  CPPUNIT_ASSERT_EQUAL( 3, tester->second );
-
-};
-
-void AnalysisCorrelationToPointUnitTest::CorrelationToPointBinRangeTest()
-{
-  BinPairMap::iterator tester;
-  // ... and check with [0., 2.] range
-  binmap = BinData( pointmap, 0.5, 0., 2. );
-  OutputCorrelationMap<BinPairMap> ( (ofstream *)&cout, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
-  CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
-  tester = binmap->begin();
-  CPPUNIT_ASSERT_EQUAL( 0., tester->first );
-  tester = binmap->find(1.);
-  CPPUNIT_ASSERT_EQUAL( 1., tester->first );
-  CPPUNIT_ASSERT_EQUAL( 3, tester->second );
-
-};
Index: c/unittests/AnalysisCorrelationToPointUnitTest.hpp
===================================================================
--- src/unittests/AnalysisCorrelationToPointUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,52 +1,0 @@
-/*
- * AnalysisCorrelationToPointUnitTest.hpp
- *
- *  Created on: Oct 13, 2009
- *      Author: heber
- */
-
-#ifndef ANALYSISCORRELATIONTOPOINTUNITTEST_HPP_
-#define ANALYSISCORRELATIONTOPOINTUNITTEST_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include <cppunit/extensions/HelperMacros.h>
-
-class element;
-class molecule;
-class MoleculeListClass;
-class Vector;
-
-/********************************************** Test classes **************************************/
-
-class AnalysisCorrelationToPointUnitTest : public CppUnit::TestFixture
-{
-    CPPUNIT_TEST_SUITE( AnalysisCorrelationToPointUnitTest ) ;
-    CPPUNIT_TEST ( CorrelationToPointTest );
-    CPPUNIT_TEST ( CorrelationToPointBinNoRangeTest );
-    CPPUNIT_TEST ( CorrelationToPointBinRangeTest );
-    CPPUNIT_TEST_SUITE_END();
-
-public:
-      void setUp();
-      void tearDown();
-      void CorrelationToPointTest();
-      void CorrelationToPointBinNoRangeTest();
-      void CorrelationToPointBinRangeTest();
-
-private:
-
-      std::vector<molecule *> allMolecules;
-      molecule *TestMolecule;
-      const element *hydrogen;
-
-      CorrelationToPointMap *pointmap;
-      BinPairMap *binmap;
-      Vector *point;
-};
-
-#endif /* ANALYSISCORRELATIONTOPOINTUNITTEST_HPP_ */
Index: c/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp
===================================================================
--- src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,250 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * AnalysisCorrelationToSurfaceUnitTest.cpp
- *
- *  Created on: Oct 13, 2009
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-using namespace std;
-
-#include <cppunit/CompilerOutputter.h>
-#include <cppunit/extensions/TestFactoryRegistry.h>
-#include <cppunit/ui/text/TestRunner.h>
-
-#include <cstring>
-
-#include "analysis_correlation.hpp"
-#include "atom.hpp"
-#include "boundary.hpp"
-#include "CodePatterns/Assert.hpp"
-#include "Descriptors/MoleculeDescriptor.hpp"
-#include "element.hpp"
-#include "molecule.hpp"
-#include "linkedcell.hpp"
-#include "periodentafel.hpp"
-#include "PointCloudAdaptor.hpp"
-#include "tesselation.hpp"
-#include "World.hpp"
-
-#include "AnalysisCorrelationToSurfaceUnitTest.hpp"
-
-#ifdef HAVE_TESTRUNNER
-#include "UnitTestMain.hpp"
-#endif /*HAVE_TESTRUNNER*/
-
-/********************************************** Test classes **************************************/
-
-// Registers the fixture into the 'registry'
-CPPUNIT_TEST_SUITE_REGISTRATION( AnalysisCorrelationToSurfaceUnitTest );
-
-void AnalysisCorrelationToSurfaceUnitTest::setUp()
-{
-  ASSERT_DO(Assert::Throw);
-
-  setVerbosity(5);
-
-  atom *Walker = NULL;
-
-  // init private all pointers to zero
-  TestSurfaceMolecule = NULL;
-  surfacemap = NULL;
-  binmap = NULL;
-  Surface = NULL;
-  LC = NULL;
-
-  // prepare element list
-  hydrogen = World::getInstance().getPeriode()->FindElement(1);
-  CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
-  elements.clear();
-
-  // construct molecule (tetraeder of hydrogens) base
-  TestSurfaceMolecule = World::getInstance().createMolecule();
-
-  Walker = World::getInstance().createAtom();
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(1., 0., 1. ));
-  TestSurfaceMolecule->AddAtom(Walker);
-
-  Walker = World::getInstance().createAtom();
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(0., 1., 1. ));
-  TestSurfaceMolecule->AddAtom(Walker);
-
-  Walker = World::getInstance().createAtom();
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(1., 1., 0. ));
-  TestSurfaceMolecule->AddAtom(Walker);
-
-  Walker = World::getInstance().createAtom();
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(0., 0., 0. ));
-  TestSurfaceMolecule->AddAtom(Walker);
-
-  // check that TestMolecule was correctly constructed
-  CPPUNIT_ASSERT_EQUAL( TestSurfaceMolecule->getAtomCount(), 4 );
-
-  TestSurfaceMolecule->ActiveFlag = true;
-
-  // init tesselation and linked cell
-  Surface = new Tesselation;
-  PointCloudAdaptor<molecule> cloud(TestSurfaceMolecule, TestSurfaceMolecule->name);
-  LC = new LinkedCell(cloud, 5.);
-  FindNonConvexBorder(TestSurfaceMolecule, Surface, (const LinkedCell *&)LC, 2.5, NULL);
-
-  // add outer atoms
-  carbon = World::getInstance().getPeriode()->FindElement(6);
-  TestSurfaceMolecule = World::getInstance().createMolecule();
-  Walker = World::getInstance().createAtom();
-  Walker->setType(carbon);
-  Walker->setPosition(Vector(4., 0., 4. ));
-  TestSurfaceMolecule->AddAtom(Walker);
-
-  Walker = World::getInstance().createAtom();
-  Walker->setType(carbon);
-  Walker->setPosition(Vector(0., 4., 4. ));
-  TestSurfaceMolecule->AddAtom(Walker);
-
-  Walker = World::getInstance().createAtom();
-  Walker->setType(carbon);
-  Walker->setPosition(Vector(4., 4., 0. ));
-  TestSurfaceMolecule->AddAtom(Walker);
-
-  // add inner atoms
-  Walker = World::getInstance().createAtom();
-  Walker->setType(carbon);
-  Walker->setPosition(Vector(0.5, 0.5, 0.5 ));
-  TestSurfaceMolecule->AddAtom(Walker);
-
-  World::getInstance().selectAllMolecules(AllMolecules());
-  allMolecules = World::getInstance().getSelectedMolecules();
-  CPPUNIT_ASSERT_EQUAL( (size_t) 2, allMolecules.size());
-
-  // init maps
-  surfacemap = NULL;
-  binmap = NULL;
-
-};
-
-
-void AnalysisCorrelationToSurfaceUnitTest::tearDown()
-{
-  if (surfacemap != NULL)
-    delete(surfacemap);
-  if (binmap != NULL)
-    delete(binmap);
-
-  delete(Surface);
-  // note that all the atoms are cleaned by TestMolecule
-  delete(LC);
-  World::purgeInstance();
-  logger::purgeInstance();
-};
-
-
-/** Checks whether setup() does the right thing.
- */
-void AnalysisCorrelationToSurfaceUnitTest::SurfaceTest()
-{
-  CPPUNIT_ASSERT_EQUAL( 4, TestSurfaceMolecule->getAtomCount() );
-  CPPUNIT_ASSERT_EQUAL( (size_t)2, allMolecules.size() );
-  CPPUNIT_ASSERT_EQUAL( (size_t)4, Surface->PointsOnBoundary.size() );
-  CPPUNIT_ASSERT_EQUAL( (size_t)6, Surface->LinesOnBoundary.size() );
-  CPPUNIT_ASSERT_EQUAL( (size_t)4, Surface->TrianglesOnBoundary.size() );
-};
-
-void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceTest()
-{
-  // do the pair correlation
-  elements.push_back(hydrogen);
-  surfacemap = CorrelationToSurface( allMolecules, elements, Surface, LC );
-//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
-  CPPUNIT_ASSERT( surfacemap != NULL );
-  CPPUNIT_ASSERT_EQUAL( (size_t)4, surfacemap->size() );
-};
-
-void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceHydrogenBinNoRangeTest()
-{
-  BinPairMap::iterator tester;
-  elements.push_back(hydrogen);
-  surfacemap = CorrelationToSurface( allMolecules, elements, Surface, LC );
-  // put pair correlation into bins and check with no range
-//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
-  binmap = BinData( surfacemap, 0.5, 0., 0. );
-  CPPUNIT_ASSERT_EQUAL( (size_t)1, binmap->size() );
-  OutputCorrelationMap<BinPairMap> ( (ofstream *)&cout, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
-  tester = binmap->begin();
-  CPPUNIT_ASSERT_EQUAL( 0., tester->first );
-  CPPUNIT_ASSERT_EQUAL( 4, tester->second );
-
-};
-
-void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceHydrogenBinRangeTest()
-{
-  BinPairMap::iterator tester;
-  elements.push_back(hydrogen);
-  surfacemap = CorrelationToSurface( allMolecules, elements, Surface, LC );
-//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
-  // ... and check with [0., 2.] range
-  binmap = BinData( surfacemap, 0.5, 0., 2. );
-  CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
-//  OutputCorrelation ( (ofstream *)&cout, binmap );
-  tester = binmap->begin();
-  CPPUNIT_ASSERT_EQUAL( 0., tester->first );
-  CPPUNIT_ASSERT_EQUAL( 4, tester->second );
-  tester = binmap->find(1.);
-  CPPUNIT_ASSERT_EQUAL( 1., tester->first );
-  CPPUNIT_ASSERT_EQUAL( 0, tester->second );
-
-};
-
-void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceCarbonBinNoRangeTest()
-{
-  BinPairMap::iterator tester;
-  elements.push_back(carbon);
-  surfacemap = CorrelationToSurface( allMolecules, elements, Surface, LC );
-//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
-  // put pair correlation into bins and check with no range
-  binmap = BinData( surfacemap, 0.5, 0., 0. );
-  //OutputCorrelation ( (ofstream *)&cout, binmap );
-  CPPUNIT_ASSERT_EQUAL( (size_t)9, binmap->size() );
-  // inside point is first and must have negative value
-  tester = binmap->lower_bound(4.25-0.5); // start depends on the min value and
-  CPPUNIT_ASSERT( tester != binmap->end() );
-  CPPUNIT_ASSERT_EQUAL( 3, tester->second );
-  // inner point
-  tester = binmap->lower_bound(0.);
-  CPPUNIT_ASSERT( tester != binmap->end() );
-  CPPUNIT_ASSERT_EQUAL( 1, tester->second );
-};
-
-void AnalysisCorrelationToSurfaceUnitTest::CorrelationToSurfaceCarbonBinRangeTest()
-{
-  BinPairMap::iterator tester;
-  elements.push_back(carbon);
-  surfacemap = CorrelationToSurface( allMolecules, elements, Surface, LC );
-//  OutputCorrelationToSurface ( (ofstream *)&cout, surfacemap );
-  // ... and check with [0., 2.] range
-  binmap = BinData( surfacemap, 0.5, -2., 4. );
-  //OutputCorrelation ( (ofstream *)&cout, binmap );
-  CPPUNIT_ASSERT_EQUAL( (size_t)13, binmap->size() );
-  // three outside points
-  tester = binmap->lower_bound(4.25-0.5);
-  CPPUNIT_ASSERT( tester != binmap->end() );
-  CPPUNIT_ASSERT_EQUAL( 3, tester->second );
-  // inner point
-  tester = binmap->lower_bound(0.);
-  CPPUNIT_ASSERT( tester != binmap->end() );
-  CPPUNIT_ASSERT_EQUAL( 1, tester->second );
-};
Index: c/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp
===================================================================
--- src/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,63 +1,0 @@
-/*
- * AnalysisCorrelationToSurfaceUnitTest.hpp
- *
- *  Created on: Oct 13, 2009
- *      Author: heber
- */
-
-#ifndef ANALYSISCORRELATIONTOSURFACEUNITTEST_HPP_
-#define ANALYSISCORRELATIONTOSURFACEUNITTEST_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include <cppunit/extensions/HelperMacros.h>
-
-class element;
-class LinkedCell;
-class molecule;
-class MoleculeListClass;
-class periodentafel;
-class Tesselation;
-
-/********************************************** Test classes **************************************/
-
-class AnalysisCorrelationToSurfaceUnitTest : public CppUnit::TestFixture
-{
-    CPPUNIT_TEST_SUITE( AnalysisCorrelationToSurfaceUnitTest ) ;
-    CPPUNIT_TEST ( SurfaceTest );
-    CPPUNIT_TEST ( CorrelationToSurfaceTest );
-    CPPUNIT_TEST ( CorrelationToSurfaceHydrogenBinNoRangeTest );
-    CPPUNIT_TEST ( CorrelationToSurfaceHydrogenBinRangeTest );
-    CPPUNIT_TEST ( CorrelationToSurfaceCarbonBinNoRangeTest );
-    CPPUNIT_TEST ( CorrelationToSurfaceCarbonBinRangeTest );
-    CPPUNIT_TEST_SUITE_END();
-
-public:
-      void setUp();
-      void tearDown();
-      void SurfaceTest();
-      void CorrelationToSurfaceTest();
-      void CorrelationToSurfaceHydrogenBinNoRangeTest();
-      void CorrelationToSurfaceHydrogenBinRangeTest();
-      void CorrelationToSurfaceCarbonBinNoRangeTest();
-      void CorrelationToSurfaceCarbonBinRangeTest();
-
-private:
-
-      std::vector<molecule *> allMolecules;
-      molecule *TestSurfaceMolecule;
-      const element *hydrogen;
-      const element *carbon;
-      std::vector<const element *> elements;
-
-      CorrelationToSurfaceMap *surfacemap;
-      BinPairMap *binmap;
-      Tesselation *Surface;
-      LinkedCell *LC;
-};
-
-#endif /* ANALYSISCORRELATIONTOSURFACEUNITTEST_HPP_ */
Index: c/unittests/AnalysisPairCorrelationUnitTest.cpp
===================================================================
--- src/unittests/AnalysisPairCorrelationUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,145 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * AnalysisPairCorrelationUnitTest.cpp
- *
- *  Created on: Oct 13, 2009
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-using namespace std;
-
-#include <cppunit/CompilerOutputter.h>
-#include <cppunit/extensions/TestFactoryRegistry.h>
-#include <cppunit/ui/text/TestRunner.h>
-
-#include <cstring>
-
-#include "analysis_correlation.hpp"
-#include "Descriptors/MoleculeDescriptor.hpp"
-
-#include "World.hpp"
-#include "atom.hpp"
-#include "boundary.hpp"
-#include "element.hpp"
-#include "molecule.hpp"
-#include "linkedcell.hpp"
-#include "periodentafel.hpp"
-#include "tesselation.hpp"
-#include "World.hpp"
-
-#include "AnalysisPairCorrelationUnitTest.hpp"
-
-#ifdef HAVE_TESTRUNNER
-#include "UnitTestMain.hpp"
-#endif /*HAVE_TESTRUNNER*/
-
-/********************************************** Test classes **************************************/
-
-// Registers the fixture into the 'registry'
-CPPUNIT_TEST_SUITE_REGISTRATION( AnalysisPairCorrelationUnitTest );
-
-
-void AnalysisPairCorrelationUnitTest::setUp()
-{
-  atom *Walker = NULL;
-
-  // init private all pointers to zero
-  TestMolecule = NULL;
-  correlationmap = NULL;
-  binmap = NULL;
-
-  // construct element list
-  std::vector<const element *> elements;
-  hydrogen = World::getInstance().getPeriode()->FindElement(1);
-  CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");
-  elements.push_back(hydrogen);
-  elements.push_back(hydrogen);
-
-  // construct molecule (tetraeder of hydrogens)
-  TestMolecule = World::getInstance().createMolecule();
-  Walker = World::getInstance().createAtom();
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(1., 0., 1. ));
-  TestMolecule->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(0., 1., 1. ));
-  TestMolecule->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(1., 1., 0. ));
-  TestMolecule->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(0., 0., 0. ));
-  TestMolecule->AddAtom(Walker);
-
-  // check that TestMolecule was correctly constructed
-  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
-
-  // init maps
-  World::getInstance().selectAllMolecules(AllMolecules());
-  allMolecules = World::getInstance().getSelectedMolecules();
-  CPPUNIT_ASSERT_EQUAL( (size_t) 1, allMolecules.size());
-  correlationmap = PairCorrelation( allMolecules, elements);
-  binmap = NULL;
-
-};
-
-
-void AnalysisPairCorrelationUnitTest::tearDown()
-{
-  if (correlationmap != NULL)
-    delete(correlationmap);
-  if (binmap != NULL)
-    delete(binmap);
-
-  // note that all the atoms are cleaned by TestMolecule
-  World::purgeInstance();
-  logger::purgeInstance();
-  errorLogger::purgeInstance();
-};
-
-void AnalysisPairCorrelationUnitTest::PairCorrelationTest()
-{
-  // do the pair correlation
-  CPPUNIT_ASSERT( correlationmap != NULL );
-  CPPUNIT_ASSERT_EQUAL( (size_t)6, correlationmap->size() );
-};
-
-void AnalysisPairCorrelationUnitTest::PairCorrelationBinNoRangeTest()
-{
-  BinPairMap::iterator tester;
-  // put pair correlation into bins and check with no range
-  binmap = BinData( correlationmap, 0.5, 0., 0. );
-  CPPUNIT_ASSERT_EQUAL( (size_t)1, binmap->size() );
-  //OutputCorrelation ( binmap );
-  tester = binmap->begin();
-  CPPUNIT_ASSERT_EQUAL( sqrt(2.), tester->first );
-  CPPUNIT_ASSERT_EQUAL( 6, tester->second );
-};
-
-void AnalysisPairCorrelationUnitTest::PairCorrelationBinRangeTest()
-{
-  BinPairMap::iterator tester;
-  // ... and check with [0., 2.] range
-  binmap = BinData( correlationmap, 0.5, 0., 2. );
-  CPPUNIT_ASSERT_EQUAL( (size_t)5, binmap->size() );
-  //OutputCorrelation ( binmap );
-  tester = binmap->begin();
-  CPPUNIT_ASSERT_EQUAL( 0., tester->first );
-  tester = binmap->find(1.);
-  CPPUNIT_ASSERT_EQUAL( 1., tester->first );
-  CPPUNIT_ASSERT_EQUAL( 6, tester->second );
-};
Index: c/unittests/AnalysisPairCorrelationUnitTest.hpp
===================================================================
--- src/unittests/AnalysisPairCorrelationUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,51 +1,0 @@
-/*
- * AnalysisPairCorrelationUnitTest.hpp
- *
- *  Created on: Oct 13, 2009
- *      Author: heber
- */
-
-#ifndef ANALYSISPAIRCORRELATIONUNITTEST_HPP_
-#define ANALYSISPAIRCORRELATIONUNITTEST_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include <cppunit/extensions/HelperMacros.h>
-
-class element;
-class molecule;
-class MoleculeListClass;
-class Vector;
-
-/********************************************** Test classes **************************************/
-
-class AnalysisPairCorrelationUnitTest : public CppUnit::TestFixture
-{
-    CPPUNIT_TEST_SUITE( AnalysisPairCorrelationUnitTest ) ;
-    CPPUNIT_TEST ( PairCorrelationTest );
-    CPPUNIT_TEST ( PairCorrelationBinNoRangeTest );
-    CPPUNIT_TEST ( PairCorrelationBinRangeTest );
-    CPPUNIT_TEST_SUITE_END();
-
-public:
-      void setUp();
-      void tearDown();
-      void PairCorrelationTest();
-      void PairCorrelationBinNoRangeTest();
-      void PairCorrelationBinRangeTest();
-
-private:
-
-      std::vector<molecule *> allMolecules;
-      molecule *TestMolecule;
-      const element *hydrogen;
-
-      PairCorrelationMap *correlationmap;
-      BinPairMap *binmap;
-};
-
-#endif /* ANALYSISPAIRCORRELATIONUNITTEST_HPP_ */
Index: c/unittests/BondGraphUnitTest.cpp
===================================================================
--- src/unittests/BondGraphUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,168 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * BondGraphUnitTest.cpp
- *
- *  Created on: Oct 29, 2009
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-using namespace std;
-
-#include <cppunit/CompilerOutputter.h>
-#include <cppunit/extensions/TestFactoryRegistry.h>
-#include <cppunit/ui/text/TestRunner.h>
-
-#include <iostream>
-#include <stdio.h>
-#include <cstring>
-
-#include "CodePatterns/Assert.hpp"
-
-#include "atom.hpp"
-#include "Bond/bond.hpp"
-#include "CodePatterns/Log.hpp"
-#include "element.hpp"
-#include "Graph/BondGraph.hpp"
-#include "molecule.hpp"
-#include "periodentafel.hpp"
-#include "World.hpp"
-#include "WorldTime.hpp"
-
-#include "BondGraphUnitTest.hpp"
-
-#ifdef HAVE_TESTRUNNER
-#include "UnitTestMain.hpp"
-#endif /*HAVE_TESTRUNNER*/
-
-/********************************************** Test classes **************************************/
-
-// Registers the fixture into the 'registry'
-CPPUNIT_TEST_SUITE_REGISTRATION( BondGraphTest );
-
-
-void BondGraphTest::setUp()
-{
-  atom *Walker = NULL;
-
-  // construct element
-  hydrogen = World::getInstance().getPeriode()->FindElement(1);
-  carbon = World::getInstance().getPeriode()->FindElement(6);
-  CPPUNIT_ASSERT(hydrogen != NULL && "could not find element hydrogen");
-  CPPUNIT_ASSERT(carbon != NULL && "could not find element carbon");
-
-  // construct molecule (tetraeder of hydrogens)
-  TestMolecule = World::getInstance().createMolecule();
-  CPPUNIT_ASSERT(TestMolecule != NULL && "could not create molecule");
-  Walker = World::getInstance().createAtom();
-  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->setType(carbon);
-  Walker->setPosition(Vector(1., 0., 1. ));
-  TestMolecule->AddAtom(Walker);
-
-  Walker = World::getInstance().createAtom();
-  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->setType(carbon);
-  Walker->setPosition(Vector(0., 1., 1. ));
-  TestMolecule->AddAtom(Walker);
-
-  Walker = World::getInstance().createAtom();
-  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->setType(carbon);
-  Walker->setPosition(Vector(1., 1., 0. ));
-  TestMolecule->AddAtom(Walker);
-
-  Walker = World::getInstance().createAtom();
-  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->setType(carbon);
-  Walker->setPosition(Vector(0., 0., 0. ));
-  TestMolecule->AddAtom(Walker);
-
-  // check that TestMolecule was correctly constructed
-  CPPUNIT_ASSERT_EQUAL( TestMolecule->getAtomCount(), 4 );
-
-  // create stream with table
-  test << ".\tH\tHe\tLi\tBe\tB\tC\n";
-  test << "H\t1.\t1.\t1.\t1.\t1.\t1.2\n";
-  test << "He\t1.\t1.\t1.\t1.\t1.\t1.\n";
-  test << "Li\t1.\t1.\t1.\t1.\t1.\t1.\n";
-  test << "Be\t1.\t1.\t1.\t1.\t1.\t1.\n";
-  test << "B\t1.\t1.\t1.\t1.\t1.\t1.\n";
-  test << "C\t1.2\t1.\t1.\t1.\t1.\t1.5\n";
-  // created bad stream (i.e. non-present file)
-  dummy.setstate(ios::eofbit);
-  CPPUNIT_ASSERT(dummy.eof());
-  BG = new BondGraph(true);
-  CPPUNIT_ASSERT(BG != NULL && "could not create BondGraph");
-};
-
-
-void BondGraphTest::tearDown()
-{
-  // remove the file
-  delete(BG);
-
-  // remove molecule
-  World::getInstance().destroyMolecule(TestMolecule);
-  // note that all the atoms, molecules, the tafel and the elements
-  // are all cleaned when the world is destroyed
-  World::purgeInstance();
-  logger::purgeInstance();
-};
-
-/** Tests whether setup worked.
- */
-void BondGraphTest::SetupTest()
-{
-  CPPUNIT_ASSERT_EQUAL (false, TestMolecule->empty());
-  CPPUNIT_ASSERT_EQUAL ((size_t)4, TestMolecule->size());
-};
-
-/** UnitTest for BondGraphTest::LoadBondLengthTable().
- */
-void BondGraphTest::LoadTableTest()
-{
-  CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(test) );
-  CPPUNIT_ASSERT_EQUAL( 1., BG->GetBondLength(0,0) );
-  CPPUNIT_ASSERT_EQUAL( 1.2, BG->GetBondLength(0,5) );
-  CPPUNIT_ASSERT_EQUAL( 1.5, BG->GetBondLength(5,5) );
-};
-
-/** UnitTest for BondGraphTest::CreateAdjacency().
- */
-void BondGraphTest::ConstructGraphFromTableTest()
-{
-  molecule::iterator Walker = TestMolecule->begin();
-  molecule::iterator Runner = TestMolecule->begin();
-  Runner++;
-  CPPUNIT_ASSERT_EQUAL( true , BG->LoadBondLengthTable(test) );
-  molecule::atomVector Set = TestMolecule->getAtomSet();
-  BG->CreateAdjacency(Set);
-  CPPUNIT_ASSERT( TestMolecule->getBondCount() != 0);
-  CPPUNIT_ASSERT_EQUAL( true , (*Walker)->IsBondedTo(WorldTime::getTime(), (*Runner)) );
-};
-
-/** UnitTest for BondGraphTest::CreateAdjacency().
- */
-void BondGraphTest::ConstructGraphFromCovalentRadiiTest()
-{
-
-  CPPUNIT_ASSERT_EQUAL( false , BG->LoadBondLengthTable(dummy) );
-  molecule::atomVector Set = TestMolecule->getAtomSet();
-  BG->CreateAdjacency(Set);
-  CPPUNIT_ASSERT( TestMolecule->getBondCount() != 0);
-
-  // this cannot be assured using dynamic IDs
-  //CPPUNIT_ASSERT_EQUAL( true , Walker->IsBondedTo(Runner) );
-};
-
Index: c/unittests/BondGraphUnitTest.hpp
===================================================================
--- src/unittests/BondGraphUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,55 +1,0 @@
-/*
- * BondGraphUnitTest.hpp
- *
- *  Created on: Oct 29, 2009
- *      Author: heber
- */
-
-#ifndef BONDGRAPHUNITTEST_HPP_
-#define BONDGRAPHUNITTEST_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include <cppunit/extensions/HelperMacros.h>
-
-
-class BondGraph;
-class element;
-class molecule;
-class periodentafel;
-
-/********************************************** Test classes **************************************/
-
-class BondGraphTest : public CppUnit::TestFixture
-{
-    CPPUNIT_TEST_SUITE( BondGraphTest) ;
-    CPPUNIT_TEST ( SetupTest );
-    CPPUNIT_TEST ( LoadTableTest );
-    CPPUNIT_TEST ( ConstructGraphFromTableTest );
-    CPPUNIT_TEST ( ConstructGraphFromCovalentRadiiTest );
-    CPPUNIT_TEST_SUITE_END();
-
-public:
-      void setUp();
-      void tearDown();
-      void SetupTest();
-      void LoadTableTest();
-      void ConstructGraphFromTableTest();
-      void ConstructGraphFromCovalentRadiiTest();
-
-private:
-
-      molecule *TestMolecule;
-      const element *hydrogen;
-      const element *carbon;
-
-      BondGraph *BG;
-      std::stringstream dummy;
-      std::stringstream test;
-};
-
-#endif /* BONDGRAPHUNITTEST_HPP_ */
Index: c/unittests/CountBondsUnitTest.cpp
===================================================================
--- src/unittests/CountBondsUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,243 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * CountBondsUnitTest.cpp
- *
- *  Created on: Mar 30, 2010
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-using namespace std;
-
-#include <cppunit/CompilerOutputter.h>
-#include <cppunit/extensions/TestFactoryRegistry.h>
-#include <cppunit/ui/text/TestRunner.h>
-
-#include <iostream>
-#include <stdio.h>
-#include <cstring>
-
-#include "CodePatterns/Assert.hpp"
-
-#include "analysis_bonds.hpp"
-#include "atom.hpp"
-#include "Bond/bond.hpp"
-#include "element.hpp"
-#include "Graph/BondGraph.hpp"
-#include "molecule.hpp"
-#include "periodentafel.hpp"
-#include "World.hpp"
-
-#include "CountBondsUnitTest.hpp"
-
-#ifdef HAVE_TESTRUNNER
-#include "UnitTestMain.hpp"
-#endif /*HAVE_TESTRUNNER*/
-
-/********************************************** Test classes **************************************/
-
-// Registers the fixture into the 'registry'
-CPPUNIT_TEST_SUITE_REGISTRATION( CountBondsTest );
-
-
-void CountBondsTest::setUp()
-{
-  atom *Walker = NULL;
-
-  // construct element
-  hydrogen = World::getInstance().getPeriode()->FindElement(1);
-  oxygen = World::getInstance().getPeriode()->FindElement(8);
-  CPPUNIT_ASSERT(hydrogen != NULL && "could not find element hydrogen");
-  CPPUNIT_ASSERT(oxygen != NULL && "could not find element oxygen");
-
-  // construct molecule (water molecule)
-  TestMolecule1 = World::getInstance().createMolecule();
-  CPPUNIT_ASSERT(TestMolecule1 != NULL && "could not create first molecule");
-  Walker = World::getInstance().createAtom();
-  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(-0.2418, 0.9350, 0. ));
-  TestMolecule1->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(0.9658, 0., 0. ));
-  TestMolecule1->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->setType(oxygen);
-  Walker->setPosition(Vector(0., 0., 0. ));
-  TestMolecule1->AddAtom(Walker);
-
-  TestMolecule2 = World::getInstance().createMolecule();
-  CPPUNIT_ASSERT(TestMolecule2 != NULL && "could not create second molecule");
-  Walker = World::getInstance().createAtom();
-  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(-0.2418, 0.9350, 0. ));
-  TestMolecule2->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->setType(hydrogen);
-  Walker->setPosition(Vector(0.9658, 0., 0. ));
-  TestMolecule2->AddAtom(Walker);
-  Walker = World::getInstance().createAtom();
-  CPPUNIT_ASSERT(Walker != NULL && "could not create atom");
-  Walker->setType(oxygen);
-  Walker->setPosition(Vector(0., 0., 0. ));
-  TestMolecule2->AddAtom(Walker);
-
-  molecules = World::getInstance().getMolecules();
-  CPPUNIT_ASSERT(molecules != NULL && "could not obtain list of molecules");
-  molecules->insert(TestMolecule1);
-  molecules->insert(TestMolecule2);
-
-  // check that TestMolecule was correctly constructed
-  CPPUNIT_ASSERT_EQUAL( TestMolecule1->getAtomCount(), 3 );
-  CPPUNIT_ASSERT_EQUAL( TestMolecule2->getAtomCount(), 3 );
-
-  // create a small file with table
-  BG = new BondGraph(true);
-  CPPUNIT_ASSERT(BG != NULL && "could not create BondGraph");
-
-  // construct bond graphs
-  molecule::atomVector Set1 = TestMolecule1->getAtomSet();
-  BG->CreateAdjacency(Set1);
-  CPPUNIT_ASSERT( TestMolecule1->getBondCount() != 0);
-  molecule::atomVector Set2 = TestMolecule2->getAtomSet();
-  BG->CreateAdjacency(Set2);
-  CPPUNIT_ASSERT( TestMolecule2->getBondCount() != 0);
-//  TestMolecule1->Output((ofstream *)&cout);
-//  TestMolecule1->OutputBondsList(std::cout);
-};
-
-
-void CountBondsTest::tearDown()
-{
-  // remove the file
-  delete(BG);
-
-  World::purgeInstance();
-};
-
-/** UnitTest for CountBondsTest::BondsOfTwoTest().
- */
-void CountBondsTest::BondsOfTwoTest()
-{
-  CPPUNIT_ASSERT_EQUAL( 4 , CountBondsOfTwo(molecules, hydrogen, oxygen) );
-  CPPUNIT_ASSERT_EQUAL( 0 , CountBondsOfTwo(molecules, hydrogen, hydrogen) );
-  CPPUNIT_ASSERT_EQUAL( 0 , CountBondsOfTwo(molecules, oxygen, oxygen) );
-};
-
-/** UnitTest for CountBondsTest::BondsOfThreeTest().
- */
-void CountBondsTest::BondsOfThreeTest()
-{
-  CPPUNIT_ASSERT_EQUAL( 2 , CountBondsOfThree(molecules, hydrogen, oxygen, hydrogen) );
-  CPPUNIT_ASSERT_EQUAL( 0 , CountBondsOfThree(molecules, oxygen, hydrogen, oxygen) );
-};
-
-void OutputTestMolecule(molecule *mol, const char *name)
-{
-  ofstream output(name);
-  mol->OutputXYZ(&output);
-  output.close();
-}
-
-/** UnitTest for CountBondsTest::HydrogenBridgeBondsTest().
- */
-void CountBondsTest::HydrogenBridgeBondsTest()
-{
-  double *mirror = new double[3];
-  CPPUNIT_ASSERT(mirror != NULL && "could not create array of doubles");
-  for (int i=0;i<3;i++)
-    mirror[i] = -1.;
-  Vector Translator;
-
-  //OutputTestMolecule(TestMolecule1, "testmolecule1.xyz");
-
-  cout << "Case 1: offset of (3,0,0), hence angles are (104.5, 0, 75.5, 180) < 30." << endl;
-  Translator  = Vector(3,0,0);
-  TestMolecule2->Translate(&Translator);
-  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
-  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, oxygen, NULL) );
-  //OutputTestMolecule(TestMolecule2, "testmolecule2-1.xyz");
-  Translator = Vector(-3,0,0);
-  TestMolecule2->Translate(&Translator);
-
-  cout << "Case 2: offset of (0,3,0), hence angle are (14.5, 165.5, 90) < 30 (only three, because other 90 is missing due to first H01 only fulfilling H-bond criteria)." << endl;
-  Translator = Vector(0,3,0);
-  TestMolecule2->Translate(&Translator);
-  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
-  //OutputTestMolecule(TestMolecule2, "testmolecule2-2.xyz");
-  Translator = Vector(0,-3,0);
-  TestMolecule2->Translate(&Translator);
-
-  cout << "Case 3: offset of (0,-3,0) and mirror, hence angle are (165.5, 90, 165.5, 90) > 30." << endl;
-  Translator = Vector(0,-3,0);
-  TestMolecule2->Scale((const double ** const)&mirror);
-  TestMolecule2->Translate(&Translator);
-  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
-  //OutputTestMolecule(TestMolecule2, "testmolecule2-3.xyz");
-  Translator = Vector(0,3,0);
-  TestMolecule2->Translate(&Translator);
-  TestMolecule2->Scale((const double ** const)&mirror);
-
-  cout << "Case 4: offset of (2,1,0), hence angle are (78, 26.6, 102, 153.4) < 30." << endl;
-  Translator = Vector(2,1,0);
-  TestMolecule2->Translate(&Translator);
-  CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
-  //OutputTestMolecule(TestMolecule2, "testmolecule2-4.xyz");
-  Translator = Vector(-2,-1,0);
-  TestMolecule2->Translate(&Translator);
-
-  cout << "Case 5: offset of (0,0,3), hence angle are (90, 90, 90, 90) > 30." << endl;
-  Translator = Vector(0,0,3);
-  TestMolecule2->Translate(&Translator);
-  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
-  //OutputTestMolecule(TestMolecule2, "testmolecule2-5.xyz");
-  Translator = Vector(0,0,-3);
-  TestMolecule2->Translate(&Translator);
-
-  cout << "Case 6: offset of (-3,0,0) and mirror, hence angle are (75.5, 180, 104.5, 180) > 30." << endl;
-  Translator = Vector(-3,0,0);
-  TestMolecule2->Scale((const double ** const)&mirror);
-  TestMolecule2->Translate(&Translator);
-  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
-  //OutputTestMolecule(TestMolecule2, "testmolecule2-6.xyz");
-  Translator = Vector(3,0,0);
-  TestMolecule2->Translate(&Translator);
-  TestMolecule2->Scale((const double ** const)&mirror);
-
-  cout << "Case 7: offset of (3,0,0) and mirror, hence angles are (104.5, 0, 104.5, 0) < 30, but interfering hydrogens." << endl;
-  Translator = Vector(3,0,0);
-  TestMolecule2->Scale((const double ** const)&mirror);
-  TestMolecule2->Translate(&Translator);
-  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
-  //OutputTestMolecule(TestMolecule2, "testmolecule2-7.xyz");
-  Translator = Vector(-3,0,0);
-  TestMolecule2->Translate(&Translator);
-  TestMolecule2->Scale((const double ** const)&mirror);
-
-  cout << "Case 8: offset of (0,3,0), hence angle are (14.5, 90, 14.5, 90) < 30, but interfering hydrogens." << endl;
-  Translator = Vector(0,3,0);
-  TestMolecule2->Scale((const double ** const)&mirror);
-  TestMolecule2->Translate(&Translator);
-  //OutputTestMolecule(TestMolecule2, "testmolecule2-8.xyz");
-  CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL, NULL) );
-  Translator = Vector(0,-3,0);
-  TestMolecule2->Translate(&Translator);
-  TestMolecule2->Scale((const double ** const)&mirror);
-
-  delete[](mirror);
-};
Index: c/unittests/CountBondsUnitTest.hpp
===================================================================
--- src/unittests/CountBondsUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,55 +1,0 @@
-/*
- * CountBondsUnitTest.hpp
- *
- *  Created on: Mar 30, 2010
- *      Author: heber
- */
-
-#ifndef COUNTBONDSUNITTEST_HPP_
-#define COUNTBONDSUNITTEST_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include <cppunit/extensions/HelperMacros.h>
-
-
-class BondGraph;
-class element;
-class molecule;
-class periodentafel;
-
-/********************************************** Test classes **************************************/
-
-class CountBondsTest : public CppUnit::TestFixture
-{
-    CPPUNIT_TEST_SUITE( CountBondsTest) ;
-    CPPUNIT_TEST ( BondsOfTwoTest );
-    CPPUNIT_TEST ( BondsOfThreeTest );
-    CPPUNIT_TEST ( HydrogenBridgeBondsTest );
-    CPPUNIT_TEST_SUITE_END();
-
-public:
-      void setUp();
-      void tearDown();
-      void BondsOfTwoTest();
-      void BondsOfThreeTest();
-      void HydrogenBridgeBondsTest();
-
-private:
-
-      MoleculeListClass *molecules;
-      molecule *TestMolecule1;
-      molecule *TestMolecule2;
-      const element *hydrogen;
-      const element *oxygen;
-
-      BondGraph *BG;
-      string *filename;
-};
-
-
-#endif /* COUNTBONDSUNITTEST_HPP_ */
Index: src/unittests/LinkedCellUnitTest.cpp
===================================================================
--- src/unittests/LinkedCellUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/unittests/LinkedCellUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,8 +30,8 @@
 #include "atom.hpp"
 #include "Descriptors/MoleculeDescriptor.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "linkedcell.hpp"
 #include "molecule.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 #include "PointCloudAdaptor.hpp"
 #include "World.hpp"
Index: src/unittests/ListOfBondsUnitTest.cpp
===================================================================
--- src/unittests/ListOfBondsUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/unittests/ListOfBondsUnitTest.cpp	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -30,7 +30,7 @@
 #include "atom.hpp"
 #include "Bond/bond.hpp"
-#include "element.hpp"
+#include "Element/element.hpp"
 #include "molecule.hpp"
-#include "periodentafel.hpp"
+#include "Element/periodentafel.hpp"
 #include "World.hpp"
 #include "WorldTime.hpp"
@@ -51,4 +51,6 @@
 {
   atom *Walker = NULL;
+
+  WorldTime::setTime(0);
 
   // construct element
@@ -127,9 +129,11 @@
 
   // check that bond is present in both atoms
+  const BondList &bondlist1 = atom1->getListOfBonds();
   BondList::const_iterator bonditer;
-  bonditer = atom1->getListOfBonds().begin();
+  bonditer = bondlist1.begin();
   bond *TestBond1 = *bonditer;
   CPPUNIT_ASSERT_EQUAL( TestBond1, Binder );
-  bonditer = atom2->getListOfBonds().begin();
+  const BondList &bondlist2 = atom2->getListOfBonds();
+  bonditer = bondlist2.begin();
   bond *TestBond2 = *bonditer;
   CPPUNIT_ASSERT_EQUAL( TestBond2, Binder );
Index: src/unittests/Makefile.am
===================================================================
--- src/unittests/Makefile.am	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ src/unittests/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,8 +7,13 @@
 
 include ../../src/Actions/unittests/Makefile.am
+include ../../src/Analysis/unittests/Makefile.am
 include ../../src/Descriptors/unittests/Makefile.am
+include ../../src/Element/unittests/Makefile.am
+include ../../src/Fragmentation/unittests/Makefile.am
+include ../../src/Graph/unittests/Makefile.am
 include ../../src/Parser/unittests/Makefile.am
 include ../../src/RandomNumbers/unittests/Makefile.am
 include ../../src/Shapes/unittests/Makefile.am
+include ../../src/Tesselation/unittests/Makefile.am
 include ../../src/UIElements/CommandLineUI/unittests/Makefile.am
 include ../../src/UIElements/Menu/unittests/Makefile.am
@@ -16,22 +21,12 @@
 INCLUDES = -I$(top_srcdir)/src -I$(top_srcdir)/LinearAlgebra/src
 
-AM_LDFLAGS = ${CodePatterns_LIBS} $(CPPUNIT_LIBS) -ldl $(BOOST_FILESYSTEM_LDFLAGS) $(BOOST_PROGRAM_OPTIONS_LDFLAGS) $(BOOST_SYSTEM_LDFLAGS) $(BOOST_THREAD_LDFLAGS)
+AM_LDFLAGS = ${CodePatterns_LIBS} $(CPPUNIT_LIBS) -ldl
 AM_CPPFLAGS = ${BOOST_CPPFLAGS} $(CPPUNIT_CFLAGS) ${CodePatterns_CFLAGS}
 
 GENERALTESTS = \
-  AnalysisBondsUnitTest \
-  AnalysisCorrelationToPointUnitTest \
-  AnalysisCorrelationToSurfaceUnitTest \
-  AnalysisPairCorrelationUnitTest \
-  BondGraphUnitTest \
   BoxUnitTest \
-  CountBondsUnitTest \
   FormulaUnittest \
   LinkedCellUnitTest \
   ListOfBondsUnitTest \
-  PeriodentafelUnitTest \
-  TesselationUnitTest \
-  Tesselation_BoundaryTriangleUnitTest \
-  Tesselation_InOutsideUnitTest \
   WorldTimeUnitTest
 
@@ -43,5 +38,15 @@
 noinst_PROGRAMS += $(GENERALTESTS) TestRunner
 
-BOOST_LIB = $(BOOST_PROGRAM_OPTIONS_LIBS) $(BOOST_FILESYSTEM_LIBS) $(BOOST_SYSTEM_LIBS) $(BOOST_THREAD_LIBS)
+BOOST_LIB = \
+	$(BOOST_PROGRAM_OPTIONS_LDFLAGS) $(BOOST_PROGRAM_OPTIONS_LIBS) \
+	$(BOOST_FILESYSTEM_LDFLAGS) $(BOOST_FILESYSTEM_LIBS) \
+	$(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS)
+
+GENERALLIBS = \
+	../libMolecuilder.la \
+	../libMolecuilderHelpers.la \
+	$(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la \
+	${CodePatterns_LIBS} \
+	$(BOOST_LIB)
 
 ALLLIBS = \
@@ -54,122 +59,66 @@
 TESTSOURCES = \
 	${ACTIONTESTSSOURCES} \
+	${ANALYSISTESTSSOURCES} \
 	${DESCRIPTORTESTSSOURCES} \
+	${ELEMENTTESTSSOURCES} \
+	${FRAGMENTATIONTESTSSOURCES} \
+	${GRAPHTESTSSOURCES} \
 	${LINEARALGEBRATESTSSOURCES} \
 	${PARSERTESTSSOURCES} \
 	${RANDOMNUMBERTESTSSOURCES} \
 	${SHAPETESTSSOURCES} \
+	${TESSELATIONTESTSSOURCES} \
 	$(UIELEMENTSCOMMANDLINEPARSERTESTSSOURCES) \
 	${UIELEMENTSMENUTESTSSOURCES} \
-  AnalysisBondsUnitTest.cpp \
-  AnalysisCorrelationToPointUnitTest.cpp \
-  AnalysisCorrelationToSurfaceUnitTest.cpp  \
-  AnalysisPairCorrelationUnitTest.cpp \
-  BondGraphUnitTest.cpp \
   BoxUnitTest.cpp \
-  CountBondsUnitTest.cpp \
   FormulaUnitTest.cpp \
   LinkedCellUnitTest.cpp \
   ListOfBondsUnitTest.cpp \
-  PeriodentafelUnitTest.cpp \
-  TesselationUnitTest.cpp \
-  Tesselation_BoundaryTriangleUnitTest.cpp \
-  Tesselation_InsideOutsideUnitTest.cpp \
   WorldTimeUnitTest.cpp
 
 TESTHEADERS = \
 	${ACTIONTESTSHEADERS} \
+	${ANALYSISTESTSHEADERS} \
 	${DESCRIPTORTESTSHEADERS} \
+	${ELEMENTTESTSHEADERS} \
+	${FRAGMENTATIONTESTSHEADERS} \
+	${GRAPHTESTSHEADERS} \
 	${LINEARALGEBRATESTSHEADERS} \
 	${PARSERTESTSHEADERS} \
 	${RANDOMNUMBERTESTSHEADERS} \
 	${SHAPETESTSHEADERS} \
+	${TESSELATIONTESTSHEADERS} \
 	$(UIELEMENTSCOMMANDLINEPARSERTESTSHEADERS) \
 	${UIELEMENTSMENUTESTSHEADERS} \
-  AnalysisBondsUnitTest.hpp \
-  AnalysisCorrelationToPointUnitTest.hpp \
-  AnalysisCorrelationToSurfaceUnitTest.hpp  \
-  AnalysisPairCorrelationUnitTest.hpp \
-  BondGraphUnitTest.hpp \
   BoxUnitTest.hpp \
-  CountBondsUnitTest.hpp \
   FormulaUnitTest.hpp \
   LinkedCellUnitTest.hpp \
   ListOfBondsUnitTest.hpp \
-  PeriodentafelUnitTest.hpp \
-  TesselationUnitTest.hpp \
-  Tesselation_BoundaryTriangleUnitTest.hpp \
-  Tesselation_InsideOutsideUnitTest.hpp \
   WorldTimeUnitTest.hpp
   
-
-AnalysisBondsUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
-	AnalysisBondsUnitTest.cpp \
-	AnalysisBondsUnitTest.hpp
-AnalysisBondsUnitTest_LDADD = ${ALLLIBS}
-
-AnalysisCorrelationToPointUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
-	AnalysisCorrelationToPointUnitTest.cpp \
-	AnalysisCorrelationToPointUnitTest.hpp
-AnalysisCorrelationToPointUnitTest_LDADD = ${ALLLIBS}
-
-AnalysisCorrelationToSurfaceUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
-	AnalysisCorrelationToSurfaceUnitTest.cpp \
-	AnalysisCorrelationToSurfaceUnitTest.hpp
-AnalysisCorrelationToSurfaceUnitTest_LDADD = ${ALLLIBS}
-
-AnalysisPairCorrelationUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
-	AnalysisPairCorrelationUnitTest.cpp \
-	AnalysisPairCorrelationUnitTest.hpp
-AnalysisPairCorrelationUnitTest_LDADD = ${ALLLIBS}
-
-BondGraphUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
-	BondGraphUnitTest.cpp \
-	BondGraphUnitTest.hpp
-BondGraphUnitTest_LDADD = ${ALLLIBS}
 
 BoxUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
 	BoxUnitTest.cpp \
 	BoxUnitTest.hpp
-BoxUnitTest_LDADD = ${ALLLIBS}
-
-CountBondsUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
-	CountBondsUnitTest.cpp \
-	CountBondsUnitTest.hpp
-CountBondsUnitTest_LDADD = ${ALLLIBS}
+BoxUnitTest_LDADD = \
+	../libMolecuilder.la \
+	../libMolecuilderShapes.la \
+	../libMolecuilderHelpers.la \
+	$(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la
 
 FormulaUnittest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
 	FormulaUnitTest.cpp \
 	FormulaUnitTest.hpp
-FormulaUnittest_LDADD = ${ALLLIBS}
+FormulaUnittest_LDADD = $(ALLLIBS)
 
 LinkedCellUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
 	LinkedCellUnitTest.cpp \
 	LinkedCellUnitTest.hpp
-LinkedCellUnitTest_LDADD = ${ALLLIBS}
+LinkedCellUnitTest_LDADD = $(ALLLIBS)
 
 ListOfBondsUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
 	ListOfBondsUnitTest.cpp \
 	ListOfBondsUnitTest.hpp 
-ListOfBondsUnitTest_LDADD = ${ALLLIBS}
-
-PeriodentafelUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
-	PeriodentafelUnitTest.cpp \
-	PeriodentafelUnitTest.hpp
-PeriodentafelUnitTest_LDADD = ${ALLLIBS}
-
-TesselationUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
-	TesselationUnitTest.cpp \
-	TesselationUnitTest.hpp
-TesselationUnitTest_LDADD = ${ALLLIBS}
-
-Tesselation_BoundaryTriangleUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
-	Tesselation_BoundaryTriangleUnitTest.cpp \
-	Tesselation_BoundaryTriangleUnitTest.hpp 
-Tesselation_BoundaryTriangleUnitTest_LDADD = ${ALLLIBS}
-
-Tesselation_InOutsideUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
-	Tesselation_InsideOutsideUnitTest.cpp \
-	Tesselation_InsideOutsideUnitTest.hpp
-Tesselation_InOutsideUnitTest_LDADD = ${ALLLIBS}
+ListOfBondsUnitTest_LDADD = $(ALLLIBS)
 
 WorldTimeUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
Index: c/unittests/PeriodentafelUnitTest.cpp
===================================================================
--- src/unittests/PeriodentafelUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,101 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * PeriodentafelUnitTest.cpp
- *
- *  Created on: May 18, 2010
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-using namespace std;
-
-#include <cppunit/CompilerOutputter.h>
-#include <cppunit/extensions/TestFactoryRegistry.h>
-#include <cppunit/ui/text/TestRunner.h>
-
-#include <sstream>
-#include <iostream>
-
-#include "CodePatterns/Assert.hpp"
-
-#include "World.hpp"
-#include "element.hpp"
-#include "elements_db.hpp"
-#include "periodentafel.hpp"
-
-#include "PeriodentafelUnitTest.hpp"
-
-#ifdef HAVE_TESTRUNNER
-#include "UnitTestMain.hpp"
-#endif /*HAVE_TESTRUNNER*/
-
-/********************************************** Test classes **************************************/
-
-// Registers the fixture into the 'registry'
-CPPUNIT_TEST_SUITE_REGISTRATION( periodentafelTest );
-
-
-void periodentafelTest::setUp()
-{
-  // make sure world is present
-  tafel = World::getInstance().getPeriode();
-  CPPUNIT_ASSERT(tafel != NULL && "could not obtain periodentafel");
-};
-
-
-void periodentafelTest::tearDown()
-{
-  World::purgeInstance();
-};
-
-/** UnitTest for AddRemoveTest().
- */
-void periodentafelTest::AddRemoveTest()
-{
-  // copy the element
-  const element * ElementPtr = tafel->FindElement(3);
-  CPPUNIT_ASSERT( ElementPtr != NULL && "could not find element lithium");
-  element *Elemental = new element(*ElementPtr);
-  // remove element
-  tafel->RemoveElement((element * const)ElementPtr);
-  ElementPtr = tafel->FindElement(3);
-  CPPUNIT_ASSERT_EQUAL( (const element *)NULL, ElementPtr );
-  // add element again
-  tafel->AddElement((element * const)Elemental);
-  ElementPtr = tafel->FindElement(3);
-  CPPUNIT_ASSERT( ElementPtr != NULL && "could not find re-added element lithium");
-};
-
-/** UnitTest for LoadStoreTest().
- * TODO: periodentafelTest::LoadStoreTest() not implemented yet
- */
-void periodentafelTest::LoadStoreTest()
-{
-  // reload all databases
-  stringstream elementsDBstream(elementsDB,ios_base::in);
-  stringstream ElectronegativityDBstream(ElectronegativitiesDB,ios_base::in);
-  stringstream valenceDBstream(valenceDB,ios_base::in);
-  stringstream orbitalsDBstream(orbitalsDB,ios_base::in);
-  stringstream HbondangleDBstream(HbondangleDB,ios_base::in);
-  stringstream HbonddistanceDBstream(HbonddistanceDB,ios_base::in);
-  CPPUNIT_ASSERT(tafel->LoadElementsDatabase(elementsDBstream) && "General element initialization failed");
-  CPPUNIT_ASSERT(tafel->LoadElectronegativityDatabase(ElectronegativityDBstream) && "Electronegativity entry of element initialization failed");
-  CPPUNIT_ASSERT(tafel->LoadValenceDatabase(valenceDBstream) && "Valence entry of element initialization failed");
-  CPPUNIT_ASSERT(tafel->LoadOrbitalsDatabase(orbitalsDBstream) && "Orbitals entry of element initialization failed");
-  CPPUNIT_ASSERT(tafel->LoadHBondAngleDatabase(HbondangleDBstream) && "HBond angle entry of element initialization failed");
-  CPPUNIT_ASSERT(tafel->LoadHBondLengthsDatabase(HbonddistanceDBstream) && "HBond distance entry of element initialization failed");
-  // check presence of elements
-  atomicNumber_t Z = 1;
-  for(periodentafel::const_iterator ElementRunner = tafel->begin(); ElementRunner != tafel->end(); ++ElementRunner)
-    CPPUNIT_ASSERT( (ElementRunner->second->getNumber() == Z++) && "element is missing in sequence");
-};
Index: c/unittests/PeriodentafelUnitTest.hpp
===================================================================
--- src/unittests/PeriodentafelUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,45 +1,0 @@
-/*
- * PeriodentafelUnitTest.hpp
- *
- *  Created on: May 18, 2010
- *      Author: heber
- */
-
-#ifndef PERIODENTAFELUNITTEST_HPP_
-#define PERIODENTAFELUNITTEST_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-#include <cppunit/extensions/HelperMacros.h>
-
-class element;
-class periodentafel;
-
-/********************************************** Test classes **************************************/
-
-class periodentafelTest : public CppUnit::TestFixture
-{
-    CPPUNIT_TEST_SUITE( periodentafelTest) ;
-    CPPUNIT_TEST ( AddRemoveTest );
-    CPPUNIT_TEST ( LoadStoreTest );
-    CPPUNIT_TEST_SUITE_END();
-
-public:
-      void setUp();
-      void tearDown();
-      void AddRemoveTest();
-      void LoadStoreTest();
-
-private:
-
-      const element *hydrogen;
-      const element *carbon;
-      periodentafel *tafel;
-
-};
-
-#endif /* PERIODENTAFELUNITTEST_HPP_ */
Index: c/unittests/TesselationUnitTest.cpp
===================================================================
--- src/unittests/TesselationUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,193 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * TesselationUnitTest.cpp
- *
- *  Created on: Aug 26, 2009
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-using namespace std;
-
-#include <cppunit/CompilerOutputter.h>
-#include <cppunit/extensions/TestFactoryRegistry.h>
-#include <cppunit/ui/text/TestRunner.h>
-
-#include <cstring>
-
-#include "BoundaryLineSet.hpp"
-#include "BoundaryTriangleSet.hpp"
-#include "CandidateForTesselation.hpp"
-#include "CodePatterns/Log.hpp"
-#include "Helpers/defs.hpp"
-#include "PointCloudAdaptor.hpp"
-#include "TesselPoint.hpp"
-
-#include "TesselationUnitTest.hpp"
-
-#ifdef HAVE_TESTRUNNER
-#include "UnitTestMain.hpp"
-#endif /*HAVE_TESTRUNNER*/
-
-const double TesselationTest::SPHERERADIUS=2.;
-
-/********************************************** Test classes **************************************/
-
-// Registers the fixture into the 'registry'
-CPPUNIT_TEST_SUITE_REGISTRATION( TesselationTest );
-
-
-void TesselationTest::setUp()
-{
-  // create corners
-  class TesselPoint *Walker;
-  Walker = new TesselPoint;
-  Walker->setPosition(Vector(1., 0., -1.));
-  Walker->setName("1");
-  Walker->setNr(1);
-  Corners.push_back(Walker);
-  Walker = new TesselPoint;
-  Walker->setPosition(Vector(-1., 1., -1.));
-  Walker->setName("2");
-  Walker->setNr(2);
-  Corners.push_back(Walker);
-  Walker = new TesselPoint;
-  Walker->setPosition(Vector(-1., -1., -1.));
-  Walker->setName("3");
-  Walker->setNr(3);
-  Corners.push_back(Walker);
-  Walker = new TesselPoint;
-  Walker->setPosition(Vector(-1., 0., 1.));
-  Walker->setName("4");
-  Walker->setNr(4);
-  Corners.push_back(Walker);
-
-  // create linkedcell
-  PointCloudAdaptor<TesselPointSTLList> cloud(&Corners, "TesselPointSTLList");
-  LinkedList = new LinkedCell(cloud, 2.*SPHERERADIUS);
-
-  // create tesselation
-  TesselStruct = new Tesselation;
-  CPPUNIT_ASSERT_EQUAL( true, TesselStruct->PointsOnBoundary.empty() );
-  CPPUNIT_ASSERT_EQUAL( true, TesselStruct->LinesOnBoundary.empty() );
-  CPPUNIT_ASSERT_EQUAL( true, TesselStruct->TrianglesOnBoundary.empty() );
-  TesselStruct->FindStartingTriangle(SPHERERADIUS, LinkedList);
-
-  CandidateForTesselation *baseline = NULL;
-  BoundaryTriangleSet *T = NULL;
-  bool OneLoopWithoutSuccessFlag = true;
-  bool TesselationFailFlag = false;
-  while ((!TesselStruct->OpenLines.empty()) && (OneLoopWithoutSuccessFlag)) {
-    // 2a. fill all new OpenLines
-    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
-      baseline = Runner->second;
-      if (baseline->pointlist.empty()) {
-        T = (((baseline->BaseLine->triangles.begin()))->second);
-        TesselationFailFlag = TesselStruct->FindNextSuitableTriangle(*baseline, *T, SPHERERADIUS, LinkedList); //the line is there, so there is a triangle, but only one.
-      }
-    }
-
-    // 2b. search for smallest ShortestAngle among all candidates
-    double ShortestAngle = 4.*M_PI;
-    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
-      if (Runner->second->ShortestAngle < ShortestAngle) {
-        baseline = Runner->second;
-        ShortestAngle = baseline->ShortestAngle;
-      }
-    }
-    if ((ShortestAngle == 4.*M_PI) || (baseline->pointlist.empty()))
-      OneLoopWithoutSuccessFlag = false;
-    else {
-      TesselStruct->AddCandidatePolygon(*baseline, SPHERERADIUS, LinkedList);
-    }
-  }
-};
-
-
-void TesselationTest::tearDown()
-{
-  delete(LinkedList);
-  delete(TesselStruct);
-  for (TesselPointSTLList::iterator Runner = Corners.begin(); Runner != Corners.end(); Runner++)
-    delete(*Runner);
-  Corners.clear();
-  logger::purgeInstance();
-  errorLogger::purgeInstance();
-};
-
-/** UnitTest for Contains...()
- *
- */
-void TesselationTest::ContainmentTest()
-{
-  class BoundaryPointSet *point = NULL;
-  class BoundaryLineSet *line = NULL;
-
-  // check ContainsBoundaryPoint
-  for(LineMap::iterator Runner = TesselStruct->LinesOnBoundary.begin(); Runner != TesselStruct->LinesOnBoundary.end(); Runner++) {
-    CPPUNIT_ASSERT_EQUAL( true, (Runner->second)->ContainsBoundaryPoint((Runner->second)->endpoints[0]));
-    CPPUNIT_ASSERT_EQUAL( true, (Runner->second)->ContainsBoundaryPoint((Runner->second)->endpoints[1]));
-  }
-  for(TriangleMap::iterator Runner = TesselStruct->TrianglesOnBoundary.begin(); Runner != TesselStruct->TrianglesOnBoundary.end(); Runner++) {
-    for(PointMap::iterator PointRunner = TesselStruct->PointsOnBoundary.begin(); PointRunner != TesselStruct->PointsOnBoundary.end(); PointRunner++) {
-      point = PointRunner->second;
-      for (int i=0;i<3;i++)
-        if (point == (Runner->second)->endpoints[i])
-          point = NULL;
-      if (point != NULL)
-        break;
-    }
-    CPPUNIT_ASSERT_EQUAL( true, (Runner->second)->ContainsBoundaryPoint((Runner->second)->endpoints[0]));
-    CPPUNIT_ASSERT_EQUAL( true, (Runner->second)->ContainsBoundaryPoint((Runner->second)->endpoints[1]));
-    CPPUNIT_ASSERT_EQUAL( true, (Runner->second)->ContainsBoundaryPoint((Runner->second)->endpoints[2]));
-    CPPUNIT_ASSERT_EQUAL( false, (Runner->second)->ContainsBoundaryPoint(point));
-  }
-
-  // check ContainsBoundaryLine
-  for(TriangleMap::iterator Runner = TesselStruct->TrianglesOnBoundary.begin(); Runner != TesselStruct->TrianglesOnBoundary.end(); Runner++) {
-    for(LineMap::iterator LineRunner = TesselStruct->LinesOnBoundary.begin(); LineRunner != TesselStruct->LinesOnBoundary.end(); LineRunner++) {
-      line = LineRunner->second;
-      for (int i=0;i<3;i++)
-        if (line == (Runner->second)->lines[i])
-          line = NULL;
-      if (line != NULL)
-        break;
-    }
-    CPPUNIT_ASSERT_EQUAL( true, (Runner->second)->ContainsBoundaryLine((Runner->second)->lines[0]));
-    CPPUNIT_ASSERT_EQUAL( true, (Runner->second)->ContainsBoundaryLine((Runner->second)->lines[1]));
-    CPPUNIT_ASSERT_EQUAL( true, (Runner->second)->ContainsBoundaryLine((Runner->second)->lines[2]));
-    CPPUNIT_ASSERT_EQUAL( false, (Runner->second)->ContainsBoundaryLine(line));
-  }
-
-  // check IsPresentTupel
-  CPPUNIT_ASSERT_EQUAL( true, true );
-}
-
-/** UnitTest for Tesselation::GetAllTriangles()
- *
- */
-void TesselationTest::GetAllTrianglesTest()
-{
-  class BoundaryPointSet *Walker = NULL;
-
-  // check that there are three adjacent triangles for every boundary point
-  for (PointMap::iterator Runner = TesselStruct->PointsOnBoundary.begin(); Runner != TesselStruct->PointsOnBoundary.end(); Runner++) {
-    Walker = Runner->second;
-    set<BoundaryTriangleSet*> *triangles = TesselStruct->GetAllTriangles(Walker);
-    CPPUNIT_ASSERT_EQUAL( (size_t)3, triangles->size() );
-    // check that the returned triangle all contain the Walker
-    for (set<BoundaryTriangleSet*>::iterator TriangleRunner = triangles->begin(); TriangleRunner != triangles->end(); TriangleRunner++)
-      CPPUNIT_ASSERT_EQUAL( true, (*TriangleRunner)->ContainsBoundaryPoint(Walker) );
-    delete(triangles);
-  }
-}
Index: c/unittests/TesselationUnitTest.hpp
===================================================================
--- src/unittests/TesselationUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,50 +1,0 @@
-/*
- * TesselationUnitTest.hpp
- *
- *  Created on: Aug 26, 2009
- *      Author: heber
- */
-
-#ifndef TESSELATIONUNITTEST_HPP_
-#define TESSELATIONUNITTEST_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-/*********************************************** includes ***********************************/
-
-#include <cppunit/extensions/HelperMacros.h>
-
-#include "linkedcell.hpp"
-#include "tesselation.hpp"
-
-/********************************************** Test classes **************************************/
-
-class TesselationTest : public CppUnit::TestFixture
-{
-    CPPUNIT_TEST_SUITE( TesselationTest) ;
-    CPPUNIT_TEST ( GetAllTrianglesTest );
-    CPPUNIT_TEST ( ContainmentTest );
-    CPPUNIT_TEST_SUITE_END();
-
-public:
-      void setUp();
-      void tearDown();
-      void GetAllTrianglesTest();
-      void ContainmentTest();
-
-
-private:
-      static const double SPHERERADIUS;
-
-      class Tesselation *TesselStruct;
-      TesselPointSTLList Corners;
-      class LinkedCell *LinkedList;
-};
-
-
-
-#endif /* TESSELATIONUNITTEST_HPP_ */
Index: c/unittests/Tesselation_BoundaryTriangleUnitTest.cpp
===================================================================
--- src/unittests/Tesselation_BoundaryTriangleUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,214 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * Tesselation_BoundaryTriangleUnitTest.cpp
- *
- *  Created on: Jan 13, 2010
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-using namespace std;
-
-#include <cppunit/CompilerOutputter.h>
-#include <cppunit/extensions/TestFactoryRegistry.h>
-#include <cppunit/ui/text/TestRunner.h>
-
-#include <cstring>
-#include <iostream>
-
-#include "CodePatterns/Log.hpp"
-#include "Helpers/defs.hpp"
-#include "TesselPoint.hpp"
-#include "BoundaryPointSet.hpp"
-#include "BoundaryLineSet.hpp"
-#include "BoundaryTriangleSet.hpp"
-#include "CandidateForTesselation.hpp"
-
-#include "Tesselation_BoundaryTriangleUnitTest.hpp"
-
-#ifdef HAVE_TESTRUNNER
-#include "UnitTestMain.hpp"
-#endif /*HAVE_TESTRUNNER*/
-
-const double TesselationBoundaryTriangleTest::SPHERERADIUS=2.;
-
-/********************************************** Test classes **************************************/
-
-// Registers the fixture into the 'registry'
-CPPUNIT_TEST_SUITE_REGISTRATION( TesselationBoundaryTriangleTest );
-
-
-void TesselationBoundaryTriangleTest::setUp()
-{
-  setVerbosity(5);
-
-  // create nodes
-  tesselpoints[0] = new TesselPoint;
-  tesselpoints[0]->setPosition(Vector(0., 0., 0.));
-  tesselpoints[0]->setName("1");
-  tesselpoints[0]->setNr(1);
-  points[0] = new BoundaryPointSet(tesselpoints[0]);
-  tesselpoints[1] = new TesselPoint;
-  tesselpoints[1]->setPosition(Vector(0., 1., 0.));
-  tesselpoints[1]->setName("2");
-  tesselpoints[1]->setNr(2);
-  points[1] = new BoundaryPointSet(tesselpoints[1]);
-  tesselpoints[2] = new TesselPoint;
-  tesselpoints[2]->setPosition(Vector(1., 0., 0.));
-  tesselpoints[2]->setName("3");
-  tesselpoints[2]->setNr(3);
-  points[2] = new BoundaryPointSet(tesselpoints[2] );
-
-  // create line
-  lines[0] = new BoundaryLineSet(points[0], points[1], 0);
-  lines[1] = new BoundaryLineSet(points[1], points[2], 1);
-  lines[2] = new BoundaryLineSet(points[0], points[2], 2);
-
-  // create triangle
-  triangle = new BoundaryTriangleSet(lines, 0);
-  triangle->GetNormalVector(Vector(0.,0.,1.));
-};
-
-
-void TesselationBoundaryTriangleTest::tearDown()
-{
-  delete(triangle);
-  for (int i=0;i<3;++i) {
-    // TesselPoint does not delete its vector as it only got a reference
-    delete tesselpoints[i];
-  }
-  logger::purgeInstance();
-  errorLogger::purgeInstance();
-};
-
-/** UnitTest for Tesselation::IsInnerPoint()
- */
-void TesselationBoundaryTriangleTest::GetClosestPointOnPlaneTest()
-{
-  Vector TestIntersection;
-  Vector Point;
-
-  // simple test on y line
-  Point = Vector(-1.,0.5,0.);
-  CPPUNIT_ASSERT_EQUAL( 1., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(0.,0.5,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-  Point = Vector(-4.,0.5,0.);
-  CPPUNIT_ASSERT_EQUAL( 16., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(0.,0.5,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-
-  // simple test on x line
-  Point = Vector(0.5,-1.,0.);
-  CPPUNIT_ASSERT_EQUAL( 1., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(0.5,0.,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-  Point = Vector(0.5,-6.,0.);
-  CPPUNIT_ASSERT_EQUAL( 36., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(0.5,0.,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-
-  // simple test on slanted line
-  Point = Vector(1.,1.,0.);
-  CPPUNIT_ASSERT_EQUAL( 0.5, triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(0.5,0.5,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-  Point = Vector(5.,5.,0.);
-  CPPUNIT_ASSERT_EQUAL( 40.5, triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(0.5,0.5,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-
-  // simple test on first node
-  Point = Vector(-1.,-1.,0.);
-  CPPUNIT_ASSERT_EQUAL( 2., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(0.,0.,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-
-  // simple test on second node
-  Point = Vector(0.,2.,0.);
-  CPPUNIT_ASSERT_EQUAL( 1., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(0.,1.,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-
-  // simple test on third node
-  Point = Vector(2.,0.,0.);
-  CPPUNIT_ASSERT_EQUAL( 1., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(1.,0.,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-};
-
-/** UnitTest for Tesselation::IsInnerPoint()
- */
-void TesselationBoundaryTriangleTest::GetClosestPointOffPlaneTest()
-{
-  Vector TestIntersection;
-  Vector Point;
-
-  // straight down/up
-  Point = Vector(1./3.,1./3.,+5.);
-  CPPUNIT_ASSERT_EQUAL( 25. , triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(1./3.,1./3.,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-  Point = Vector(1./3.,1./3.,-5.);
-  CPPUNIT_ASSERT_EQUAL( 25. , triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(1./3.,1./3.,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-
-  // simple test on y line
-  Point = Vector(-1.,0.5,+2.);
-  CPPUNIT_ASSERT_EQUAL( 5., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(0.,0.5,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-  Point = Vector(-1.,0.5,-3.);
-  CPPUNIT_ASSERT_EQUAL( 10., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(0.,0.5,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-
-  // simple test on x line
-  Point = Vector(0.5,-1.,+1.);
-  CPPUNIT_ASSERT_EQUAL( 2., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(0.5,0.,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-  Point = Vector(0.5,-1.,-2.);
-  CPPUNIT_ASSERT_EQUAL( 5., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(0.5,0.,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-
-  // simple test on slanted line
-  Point = Vector(1.,1.,+3.);
-  CPPUNIT_ASSERT_EQUAL( 9.5, triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(0.5,0.5,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-  Point = Vector(1.,1.,-4.);
-  CPPUNIT_ASSERT_EQUAL( 16.5, triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(0.5,0.5,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-
-  // simple test on first node
-  Point = Vector(-1.,-1.,5.);
-  CPPUNIT_ASSERT_EQUAL( 27., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(0.,0.,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-
-  // simple test on second node
-  Point = Vector(0.,2.,5.);
-  CPPUNIT_ASSERT_EQUAL( 26., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(0.,1.,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-
-  // simple test on third node
-  Point = Vector(2.,0.,5.);
-  CPPUNIT_ASSERT_EQUAL( 26., triangle->GetClosestPointInsideTriangle(Point, TestIntersection) );
-  Point = Vector(1.,0.,0.);
-  CPPUNIT_ASSERT_EQUAL( true , Point == TestIntersection );
-};
Index: c/unittests/Tesselation_BoundaryTriangleUnitTest.hpp
===================================================================
--- src/unittests/Tesselation_BoundaryTriangleUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,52 +1,0 @@
-/*
- * Tesselation_BoundaryTriangleUnitTest.hpp
- *
- *  Created on: Jan 13, 2010
- *      Author: heber
- */
-
-#ifndef TESSELATION_BOUNDARYTRIANGLEUNITTEST_HPP_
-#define TESSELATION_BOUNDARYTRIANGLEUNITTEST_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-/*********************************************** includes ***********************************/
-
-#include <cppunit/extensions/HelperMacros.h>
-
-#include "linkedcell.hpp"
-#include "tesselation.hpp"
-
-class TesselPoint;
-
-/********************************************** Test classes **************************************/
-
-class TesselationBoundaryTriangleTest : public CppUnit::TestFixture
-{
-    CPPUNIT_TEST_SUITE( TesselationBoundaryTriangleTest) ;
-    CPPUNIT_TEST ( GetClosestPointOnPlaneTest );
-    CPPUNIT_TEST ( GetClosestPointOffPlaneTest );
-    CPPUNIT_TEST_SUITE_END();
-
-public:
-      void setUp();
-      void tearDown();
-      void GetClosestPointOnPlaneTest();
-      void GetClosestPointOffPlaneTest();
-
-private:
-      static const double SPHERERADIUS;
-
-      class BoundaryTriangleSet *triangle;
-      class BoundaryLineSet *lines[3];
-      class BoundaryPointSet *points[3];
-      class TesselPoint *tesselpoints[3];
-      TesselPointSTLList Corners;
-};
-
-
-#endif /* TESSELATION_BOUNDARYTRIANGLEUNITTEST_HPP_ */
Index: c/unittests/Tesselation_InsideOutsideUnitTest.cpp
===================================================================
--- src/unittests/Tesselation_InsideOutsideUnitTest.cpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,175 +1,0 @@
-/*
- * Project: MoleCuilder
- * Description: creates and alters molecular systems
- * Copyright (C)  2010 University of Bonn. All rights reserved.
- * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
- */
-
-/*
- * Tesselation_InsideOutsideUnitTest.cpp
- *
- *  Created on: Dec 28, 2009
- *      Author: heber
- */
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-using namespace std;
-
-#include <cppunit/CompilerOutputter.h>
-#include <cppunit/extensions/TestFactoryRegistry.h>
-#include <cppunit/ui/text/TestRunner.h>
-
-#include <cstring>
-#include <iostream>
-
-#include "BoundaryLineSet.hpp"
-#include "BoundaryTriangleSet.hpp"
-#include "CandidateForTesselation.hpp"
-#include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
-#include "Helpers/defs.hpp"
-#include "PointCloudAdaptor.hpp"
-#include "TesselPoint.hpp"
-
-#include "Tesselation_InsideOutsideUnitTest.hpp"
-
-#ifdef HAVE_TESTRUNNER
-#include "UnitTestMain.hpp"
-#endif /*HAVE_TESTRUNNER*/
-
-const double TesselationInOutsideTest::SPHERERADIUS=2.;
-
-/********************************************** Test classes **************************************/
-
-// Registers the fixture into the 'registry'
-CPPUNIT_TEST_SUITE_REGISTRATION( TesselationInOutsideTest );
-
-void TesselationInOutsideTest::setUp()
-{
-  setVerbosity(2);
-
-  // create corners
-  class TesselPoint *Walker;
-  Walker = new TesselPoint;
-  Walker->setPosition(Vector(0., 0., 0.));
-  Walker->setName("1");
-  Walker->setNr(1);
-  Corners.push_back(Walker);
-  Walker = new TesselPoint;
-  Walker->setPosition(Vector(0., 1., 0.));
-  Walker->setName("2");
-  Walker->setNr(2);
-  Corners.push_back(Walker);
-  Walker = new TesselPoint;
-  Walker->setPosition(Vector(1., 0., 0.));
-  Walker->setName("3");
-  Walker->setNr(3);
-  Corners.push_back(Walker);
-  Walker = new TesselPoint;
-  Walker->setPosition(Vector(1., 1., 0.));
-  Walker->setName("4");
-  Walker->setNr(4);
-  Corners.push_back(Walker);
-  Walker = new TesselPoint;
-  Walker->setPosition(Vector(0., 0., 1.));
-  Walker->setName("5");
-  Walker->setNr(5);
-  Corners.push_back(Walker);
-  Walker = new TesselPoint;
-  Walker->setPosition(Vector(0., 1., 1.));
-  Walker->setName("6");
-  Walker->setNr(6);
-  Corners.push_back(Walker);
-  Walker = new TesselPoint;
-  Walker->setPosition(Vector(1., 0., 1.));
-  Walker->setName("7");
-  Walker->setNr(7);
-  Corners.push_back(Walker);
-  Walker = new TesselPoint;
-  Walker->setPosition(Vector(1., 1., 1.));
-  Walker->setName("8");
-  Walker->setNr(8);
-  Corners.push_back(Walker);
-
-  // create linkedcell
-  PointCloudAdaptor< TesselPointSTLList > cloud(&Corners, "TesselPointSTLList");
-  LinkedList = new LinkedCell(cloud, 2.*SPHERERADIUS);
-
-  // create tesselation
-  TesselStruct = new Tesselation;
-  TesselStruct->FindStartingTriangle(SPHERERADIUS, LinkedList);
-
-  CandidateForTesselation *baseline = NULL;
-  BoundaryTriangleSet *T = NULL;
-  bool OneLoopWithoutSuccessFlag = true;
-  bool TesselationFailFlag = false;
-  while ((!TesselStruct->OpenLines.empty()) && (OneLoopWithoutSuccessFlag)) {
-    // 2a. fill all new OpenLines
-    DoLog(1) && (Log() << Verbose(1) << "There are " << TesselStruct->OpenLines.size() << " open lines to scan for candidates:" << endl);
-    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++)
-      DoLog(2) && (Log() << Verbose(2) << *(Runner->second) << endl);
-
-    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
-      baseline = Runner->second;
-      if (baseline->pointlist.empty()) {
-        T = (((baseline->BaseLine->triangles.begin()))->second);
-        DoLog(1) && (Log() << Verbose(1) << "Finding best candidate for open line " << *baseline->BaseLine << " of triangle " << *T << endl);
-        TesselationFailFlag = TesselStruct->FindNextSuitableTriangle(*baseline, *T, SPHERERADIUS, LinkedList); //the line is there, so there is a triangle, but only one.
-      }
-    }
-
-    // 2b. search for smallest ShortestAngle among all candidates
-    double ShortestAngle = 4.*M_PI;
-    DoLog(1) && (Log() << Verbose(1) << "There are " << TesselStruct->OpenLines.size() << " open lines to scan for the best candidates:" << endl);
-    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++)
-      DoLog(2) && (Log() << Verbose(2) << *(Runner->second) << endl);
-
-    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
-      if (Runner->second->ShortestAngle < ShortestAngle) {
-        baseline = Runner->second;
-        ShortestAngle = baseline->ShortestAngle;
-        //Log() << Verbose(1) << "New best candidate is " << *baseline->BaseLine << " with point " << *baseline->point << " and angle " << baseline->ShortestAngle << endl;
-      }
-    }
-    if ((ShortestAngle == 4.*M_PI) || (baseline->pointlist.empty()))
-      OneLoopWithoutSuccessFlag = false;
-    else {
-      TesselStruct->AddCandidatePolygon(*baseline, SPHERERADIUS, LinkedList);
-    }
-  }
-};
-
-
-void TesselationInOutsideTest::tearDown()
-{
-  delete(LinkedList);
-  delete(TesselStruct);
-  for (TesselPointSTLList::iterator Runner = Corners.begin(); Runner != Corners.end(); Runner++)
-    delete(*Runner);
-  Corners.clear();
-  logger::purgeInstance();
-  errorLogger::purgeInstance();
-};
-
-/** UnitTest for Tesselation::IsInnerPoint()
- */
-void TesselationInOutsideTest::IsInnerPointTest()
-{
-  double n[3];
-  const double boundary = 2.;
-  const double step = 1.;
-
-  // go through the mesh and check each point
-  for (n[0] = -boundary; n[0] <= boundary; n[0]+=step)
-    for (n[1] = -boundary; n[1] <= boundary; n[1]+=step)
-      for (n[2] = -boundary; n[2] <= boundary; n[2]+=step) {
-        if ( ((n[0] >= 0.) && (n[1] >= 0.) && (n[2] >= 0.)) && ((n[0] <= 1.) && (n[1] <= 1.) && (n[2] <= 1.)))
-          CPPUNIT_ASSERT_EQUAL( true , TesselStruct->IsInnerPoint(Vector(n[0], n[1], n[2]), LinkedList) );
-        else
-          CPPUNIT_ASSERT_EQUAL( false , TesselStruct->IsInnerPoint(Vector(n[0], n[1], n[2]), LinkedList) );
-      }
-};
Index: c/unittests/Tesselation_InsideOutsideUnitTest.hpp
===================================================================
--- src/unittests/Tesselation_InsideOutsideUnitTest.hpp	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,46 +1,0 @@
-/*
- * Tesselation_InsideOutsideUnitTest.hpp
- *
- *  Created on: Dec 28, 2009
- *      Author: heber
- */
-
-#ifndef TESSELATION_INSIDEOUTSIDEUNITTEST_HPP_
-#define TESSELATION_INSIDEOUTSIDEUNITTEST_HPP_
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-
-/*********************************************** includes ***********************************/
-
-#include <cppunit/extensions/HelperMacros.h>
-
-#include "linkedcell.hpp"
-#include "tesselation.hpp"
-
-/********************************************** Test classes **************************************/
-
-class TesselationInOutsideTest : public CppUnit::TestFixture
-{
-    CPPUNIT_TEST_SUITE( TesselationInOutsideTest) ;
-    CPPUNIT_TEST ( IsInnerPointTest );
-    CPPUNIT_TEST_SUITE_END();
-
-public:
-      void setUp();
-      void tearDown();
-      void IsInnerPointTest();
-
-private:
-      static const double SPHERERADIUS;
-
-      class Tesselation *TesselStruct;
-      TesselPointSTLList Corners;
-      class LinkedCell *LinkedList;
-};
-
-
-#endif /* TESSELATION_INSIDEOUTSIDEUNITTEST_HPP_ */
Index: c/valence.db
===================================================================
--- src/valence.db	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,66 +1,0 @@
-#atomicnumber numberofvalenceorbitals
-1	0.10000000000000E+01
-2	0.20000000000000E+01
-3	0.10000000000000E+01
-4	0.20000000000000E+01
-5	0.30000000000000E+01
-6	0.40000000000000E+01
-7	0.50000000000000E+01
-8	0.60000000000000E+01
-9	0.70000000000000E+01
-10	0.80000000000000E+01
-11	0.10000000000000E+01
-12	0.40000000000000E+01
-13	.3000000000000000E+01
-14	0.40000000000000E+01
-15	0.50000000000000E+01
-16	0.60000000000000E+01
-17	0.70000000000000E+01
-18	0.80000000000000E+01
-19	0.30000000000000E+01
-20	0.40000000000000E+01
-21	0.30000000000000E+01
-22	0.40000000000000E+01
-23	0.50000000000000E+01
-24	0.60000000000000E+01
-25	0.70000000000000E+01
-26	0.80000000000000E+01
-27	0.90000000000000E+01
-28	0.10000000000000E+02
-29	0.11000000000000E+02
-30	0.12000000000000E+02
-31	3.00000000000000000
-32	0.40000000000000E+01
-33	5.00000000000000000
-34	0.60000000000000E+01
-35	0.70000000000000E+01
-36	0.80000000000000E+01
-37	0.10000000000000E+01
-38	0.20000000000000E+01
-39	0.30000000000000E+01
-40	0.40000000000000E+01
-41	0.50000000000000E+01
-42	0.60000000000000E+01
-43	0.70000000000000E+01
-44	0.80000000000000E+01
-45	0.90000000000000E+01
-46	0.10000000000000E+02
-47	0.11000000000000E+02
-48	0.12000000000000E+02
-49	0.30000000000000E+01
-50	0.40000000000000E+01
-51	0.50000000000000E+01
-52	0.60000000000000E+01
-53	0.70000000000000E+01
-54	0.80000000000000E+01
-55	0.10000000000000E+01
-56	0.20000000000000E+01
-72	0.40000000000000E+01
-73	0.50000000000000E+01
-74	0.60000000000000E+01
-75	0.70000000000000E+01
-76	0.80000000000000E+01
-77	0.90000000000000E+01
-78	0.10000000000000E+02
-79	0.11000000000000E+02
-80	0.12000000000000E+02
Index: sts/Fragmentations/1_2-dimethoxyethane/pre/1_2-dimethoxyethane.xyz
===================================================================
--- tests/Fragmentations/1_2-dimethoxyethane/pre/1_2-dimethoxyethane.xyz	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,18 +1,0 @@
-16
-NCI NSC 60542 2,5-Dioxahexane
-C    0.7375   -0.7635   -0.2032
-C   -0.7375   -0.7635    0.2032
-O    1.3757    0.4033    0.3196
-O   -1.3757    0.4033   -0.3196
-C    2.7430    0.3456   -0.0917
-C   -2.7430    0.3456    0.0917
-H    1.2243   -1.6534    0.1956
-H    0.8147   -0.7635   -1.2905
-H   -1.2243   -1.6534   -0.1956
-H   -0.8147   -0.7635    1.2905
-H    3.2732    1.2200    0.2858
-H    3.2041   -0.5585    0.3057
-H    2.7946    0.3315   -1.1804
-H   -3.2732    1.2200   -0.2858
-H   -3.2041   -0.5585   -0.3057
-H   -2.7946    0.3315    1.1804
Index: sts/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order1.at
===================================================================
--- tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order1.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### 1_2-dimethoxyethane - order 1
-
-AT_SETUP([Fragmentations - 1_2-dimethoxyethane order 1])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=1_2-dimethoxyethane
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=6
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order2.at
===================================================================
--- tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order2.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### 1_2-dimethoxyethane - order 2
-
-AT_SETUP([Fragmentations - 1_2-dimethoxyethane order 2])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=1_2-dimethoxyethane
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=11
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order3.at
===================================================================
--- tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order3.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### 1_2-dimethoxyethane - order 3
-
-AT_SETUP([Fragmentations - 1_2-dimethoxyethane order 3])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=1_2-dimethoxyethane
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=15
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order4.at
===================================================================
--- tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order4.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### 1_2-dimethoxyethane - order 4
-
-AT_SETUP([Fragmentations - 1_2-dimethoxyethane order 4])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=1_2-dimethoxyethane
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=18
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/1_2-dimethylbenzene/pre/1_2-dimethylbenzene.xyz
===================================================================
--- tests/Fragmentations/1_2-dimethylbenzene/pre/1_2-dimethylbenzene.xyz	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,20 +1,0 @@
-18
-NCI NSC 60920 3, 4-Xylene
-C    1.8161   -1.4446    0.0014
-C    0.5110   -0.6911    0.0019
-C    0.5110    0.6911    0.0003
-C   -0.6863   -1.3823   -0.0018
-C    1.8161    1.4446   -0.0020
-C   -0.6863    1.3824    0.0003
-C   -1.8832   -0.6913   -0.0014
-C   -1.8832    0.6913    0.0023
-H    2.1318   -1.6250    1.0290
-H    1.6853   -2.3976   -0.5112
-H    2.5753   -0.8561   -0.5138
-H   -0.6863   -2.4623   -0.0054
-H    2.1297    1.6250   -1.0302
-H    1.6864    2.3976    0.5109
-H    2.5763    0.8561    0.5118
-H   -0.6863    2.4624   -0.0010
-H   -2.8186   -1.2313   -0.0047
-H   -2.8186    1.2313    0.0027
Index: sts/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order1.at
===================================================================
--- tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order1.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### 1_2-dimethylbenzene - order 1
-
-AT_SETUP([Fragmentations - 1_2-dimethylbenzene order 1])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=1_2-dimethylbenzene
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=8
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order2.at
===================================================================
--- tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order2.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### 1_2-dimethylbenzene - order 2
-
-AT_SETUP([Fragmentations - 1_2-dimethylbenzene order 2])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=1_2-dimethylbenzene
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=16
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order3.at
===================================================================
--- tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order3.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### 1_2-dimethylbenzene - order 3
-
-AT_SETUP([Fragmentations - 1_2-dimethylbenzene order 3])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=1_2-dimethylbenzene
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=26
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order4.at
===================================================================
--- tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order4.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### 1_2-dimethylbenzene - order 4
-
-AT_SETUP([Fragmentations - 1_2-dimethylbenzene order 4])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=1_2-dimethylbenzene
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=39
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/2-methylcyclohexanone/pre/2-methylcyclohexanone.xyz
===================================================================
--- tests/Fragmentations/2-methylcyclohexanone/pre/2-methylcyclohexanone.xyz	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,22 +1,0 @@
-20
-NCI NSC 524 2-Metilcicloesanone (ITALIAN)
-C    2.1538   -0.9828   -0.0592
-C    0.7532   -0.6233    0.4408
-C    0.4585    0.8269    0.1271
-C   -0.2867   -1.4963   -0.2695
-O    1.3238    1.5584   -0.2904
-C   -0.9481    1.3372    0.3495
-C   -1.6911   -1.0384    0.1276
-C   -1.9262    0.3931   -0.3574
-H    2.8899   -0.3488    0.4350
-H    2.3635   -2.0280    0.1680
-H    2.2058   -0.8277   -1.1369
-H    0.6964   -0.7839    1.5174
-H   -0.1649   -1.4016   -1.3485
-H   -0.1477   -2.5373    0.0223
-H   -1.1657    1.3573    1.4173
-H   -1.0433    2.3407   -0.0654
-H   -2.4294   -1.7002   -0.3251
-H   -1.7907   -1.0743    1.2124
-H   -2.9493    0.6912   -0.1280
-H   -1.7656    0.4430   -1.4344
Index: sts/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order1.at
===================================================================
--- tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order1.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### 2-methylcyclohexanone - order 1
-
-AT_SETUP([Fragmentations - 2-methylcyclohexanone order 1])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=2-methylcyclohexanone
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=8
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order2.at
===================================================================
--- tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order2.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### 2-methylcyclohexanone - order 2
-
-AT_SETUP([Fragmentations - 2-methylcyclohexanone order 2])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=2-methylcyclohexanone
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=16
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order3.at
===================================================================
--- tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order3.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### 2-methylcyclohexanone - order 3
-
-AT_SETUP([Fragmentations - 2-methylcyclohexanone order 3])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=2-methylcyclohexanone
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=26
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order4.at
===================================================================
--- tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order4.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### 2-methylcyclohexanone - order 4
-
-AT_SETUP([Fragmentations - 2-methylcyclohexanone order 4])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=2-methylcyclohexanone
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=39
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order5.at
===================================================================
--- tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order5.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### 2-methylcyclohexanone - order 5
-
-AT_SETUP([Fragmentations - 2-methylcyclohexanone order 5])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=2-methylcyclohexanone
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order6.at
===================================================================
--- tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order6.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### 2-methylcyclohexanone - order 6
-
-AT_SETUP([Fragmentations - 2-methylcyclohexanone order 6])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=2-methylcyclohexanone
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+# Plot of error between approximated and full energies energies versus the Bond Order, created on Thu Sep 15 16:01:58 2011
+#Order	Frag.No.	Time		Total
+1	7	0.000000e+00	-3.184219e-02
+2	6	0.000000e+00	-6.167795e-03
+3	5	0.000000e+00	-6.216997e-03
+4	4	0.000000e+00	-6.207928e-03
Index: tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/DeltaEnergies-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 1
+set key outside
+set mxtics 1
+set xtics 1
+set logscale y
+
+set xlabel 'bond order k'
+set ylabel 'absolute error in energy [Ht]'
+set terminal eps color
+set output 'DeltaEnergies-Order.eps'
+plot [1:4] [1e-8:1e+1] \
+'DeltaEnergies-Order.dat' title '' using 1:(abs($4)) with linespoints
Index: tests/Fragmentations/Analyzing/heptan/post/plots/DeltaForces-Order.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/DeltaForces-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/DeltaForces-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,106 @@
+# Plot of error between approximated forces and full forces versus the Bond Order, created on Thu Sep 15 16:01:58 2011
+# AtomNo	Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+
+#Order	1
+0	0.000000e+00	0.000000e+00	-3.389955e+00	-3.720059e+00	-3.349545e+00	1.300000e-09	4.504428e-03	3.309529e-04	
+1	0.000000e+00	1.000000e+00	-3.389955e+00	-3.720059e+00	-3.349545e+00	1.300000e-09	4.504428e-03	-3.309529e-04	
+2	0.000000e+00	2.000000e+00	-4.639178e+00	-2.836710e+00	-3.349545e+00	6.902110e-05	-4.539177e-03	2.977238e-04	
+3	0.000000e+00	3.000000e+00	-4.639178e+00	-2.836710e+00	-3.349545e+00	6.902110e-05	-4.539177e-03	-2.977238e-04	
+4	0.000000e+00	4.000000e+00	-2.140755e+00	-2.836710e+00	-3.349545e+00	-6.900760e-05	-4.539190e-03	-2.977194e-04	
+5	0.000000e+00	5.000000e+00	-2.140755e+00	-2.836710e+00	-3.349545e+00	-6.900760e-05	-4.539190e-03	2.977194e-04	
+6	0.000000e+00	6.000000e+00	-5.888455e+00	-3.720059e+00	-3.349545e+00	-2.780851e-04	4.874074e-03	-1.728408e-04	
+7	0.000000e+00	7.000000e+00	-5.888455e+00	-3.720059e+00	-3.349545e+00	-2.780851e-04	4.874074e-03	1.728408e-04	
+8	0.000000e+00	8.000000e+00	-8.914777e-01	-3.720059e+00	-3.349545e+00	2.780233e-04	4.874039e-03	1.728133e-04	
+9	0.000000e+00	9.000000e+00	-8.914777e-01	-3.720059e+00	-3.349545e+00	2.780233e-04	4.874039e-03	-1.728133e-04	
+10	0.000000e+00	1.000000e+01	-7.137701e+00	-2.836759e+00	-3.349545e+00	4.650044e-03	-3.934633e-03	0.000000e+00	
+11	0.000000e+00	1.100000e+01	-7.137701e+00	-2.836759e+00	-3.349545e+00	3.807429e-03	-2.268329e-03	5.982166e-04	
+12	0.000000e+00	1.200000e+01	-7.137701e+00	-2.836759e+00	-3.349545e+00	3.807429e-03	-2.268329e-03	-5.982166e-04	
+13	0.000000e+00	1.300000e+01	3.577483e-01	-2.836759e+00	-3.349545e+00	-4.649937e-03	-3.934476e-03	0.000000e+00	
+14	0.000000e+00	1.400000e+01	3.577483e-01	-2.836759e+00	-3.349545e+00	-3.807367e-03	-2.268296e-03	-5.981896e-04	
+15	0.000000e+00	1.500000e+01	3.577483e-01	-2.836759e+00	-3.349545e+00	-3.807367e-03	-2.268296e-03	5.981896e-04	
+16	1.000000e+00	0.000000e+00	-3.389955e+00	-3.720059e+00	-3.349545e+00	-3.600000e-08	-1.030545e-02	0.000000e+00	
+17	1.000000e+00	1.000000e+00	-4.639178e+00	-2.836710e+00	-3.349545e+00	7.351736e-04	1.013830e-02	-0.000000e+00	
+18	1.000000e+00	2.000000e+00	-2.140755e+00	-2.836710e+00	-3.349545e+00	-7.354902e-04	1.013809e-02	0.000000e+00	
+19	1.000000e+00	3.000000e+00	-5.888455e+00	-3.720059e+00	-3.349545e+00	6.910266e-03	-5.959379e-03	-0.000000e+00	
+20	1.000000e+00	4.000000e+00	-8.914777e-01	-3.720059e+00	-3.349545e+00	-6.912293e-03	-5.960478e-03	-0.000000e+00	
+21	1.000000e+00	5.000000e+00	-7.137701e+00	-2.836759e+00	-3.349545e+00	8.250762e-03	4.271138e-03	0.000000e+00	
+22	1.000000e+00	6.000000e+00	3.577483e-01	-2.836759e+00	-3.349545e+00	-8.248612e-03	4.272214e-03	-0.000000e+00	
+
+
+#Order	2
+0	0.000000e+00	0.000000e+00	-4.639179e+00	-3.720059e+00	-3.349545e+00	1.300000e-09	9.507610e-05	-1.439716e-03	
+1	0.000000e+00	1.000000e+00	-4.639179e+00	-3.720059e+00	-3.349545e+00	1.300000e-09	9.507610e-05	1.439716e-03	
+2	0.000000e+00	2.000000e+00	-5.888454e+00	-4.603408e+00	-3.349545e+00	6.686310e-05	-1.317254e-04	-1.472810e-03	
+3	0.000000e+00	3.000000e+00	-5.888454e+00	-4.603408e+00	-3.349545e+00	6.686310e-05	-1.317254e-04	1.472810e-03	
+4	0.000000e+00	4.000000e+00	-3.389955e+00	-4.603408e+00	-3.349545e+00	-6.685360e-05	-1.317349e-04	1.472815e-03	
+5	0.000000e+00	5.000000e+00	-3.389955e+00	-4.603408e+00	-3.349545e+00	-6.685360e-05	-1.317349e-04	-1.472815e-03	
+6	0.000000e+00	6.000000e+00	-7.137701e+00	-3.720059e+00	-3.349545e+00	-2.759141e-04	4.667172e-04	1.597781e-03	
+7	0.000000e+00	7.000000e+00	-7.137701e+00	-3.720059e+00	-3.349545e+00	-2.759141e-04	4.667172e-04	-1.597781e-03	
+8	0.000000e+00	8.000000e+00	-2.140754e+00	-3.720059e+00	-3.349545e+00	2.759393e-04	4.667511e-04	-1.597806e-03	
+9	0.000000e+00	9.000000e+00	-2.140754e+00	-3.720059e+00	-3.349545e+00	2.759393e-04	4.667511e-04	1.597806e-03	
+10	0.000000e+00	1.000000e+01	-7.137701e+00	-3.720059e+00	-3.349545e+00	1.530174e-03	-4.758276e-04	0.000000e+00	
+11	0.000000e+00	1.100000e+01	-7.137701e+00	-3.720059e+00	-3.349545e+00	-1.952943e-04	-6.366520e-05	-2.871521e-04	
+12	0.000000e+00	1.200000e+01	-7.137701e+00	-3.720059e+00	-3.349545e+00	-1.952943e-04	-6.366520e-05	2.871521e-04	
+13	0.000000e+00	1.300000e+01	-8.914787e-01	-3.720059e+00	-3.349545e+00	-1.530209e-03	-4.758002e-04	0.000000e+00	
+14	0.000000e+00	1.400000e+01	-8.914787e-01	-3.720059e+00	-3.349545e+00	1.952706e-04	-6.369960e-05	2.871759e-04	
+15	0.000000e+00	1.500000e+01	-8.914787e-01	-3.720059e+00	-3.349545e+00	1.952706e-04	-6.369960e-05	-2.871759e-04	
+16	1.000000e+00	0.000000e+00	-4.639179e+00	-3.720059e+00	-3.349545e+00	-3.700000e-08	-1.480738e-02	0.000000e+00	
+17	1.000000e+00	1.000000e+00	-5.888454e+00	-4.603408e+00	-3.349545e+00	7.018556e-04	1.461953e-02	-0.000000e+00	
+18	1.000000e+00	2.000000e+00	-3.389955e+00	-4.603408e+00	-3.349545e+00	-7.020572e-04	1.461938e-02	0.000000e+00	
+19	1.000000e+00	3.000000e+00	-7.137701e+00	-3.720059e+00	-3.349545e+00	6.943235e-03	-1.044093e-02	-0.000000e+00	
+20	1.000000e+00	4.000000e+00	-2.140754e+00	-3.720059e+00	-3.349545e+00	-6.943930e-03	-1.044135e-02	-0.000000e+00	
+21	1.000000e+00	5.000000e+00	-7.137701e+00	-3.720059e+00	-3.349545e+00	5.056085e-03	6.521890e-03	0.000000e+00	
+22	1.000000e+00	6.000000e+00	-8.914787e-01	-3.720059e+00	-3.349545e+00	-5.055285e-03	6.522269e-03	-0.000000e+00	
+
+
+#Order	3
+0	0.000000e+00	0.000000e+00	-5.888455e+00	-3.720059e+00	-3.349545e+00	6.000000e-10	1.145389e-03	2.435186e-04	
+1	0.000000e+00	1.000000e+00	-5.888455e+00	-3.720059e+00	-3.349545e+00	6.000000e-10	1.145389e-03	-2.435186e-04	
+2	0.000000e+00	2.000000e+00	-7.137700e+00	-3.720059e+00	-3.349545e+00	6.680910e-05	-1.181916e-03	2.106024e-04	
+3	0.000000e+00	3.000000e+00	-7.137700e+00	-3.720059e+00	-3.349545e+00	6.680910e-05	-1.181916e-03	-2.106024e-04	
+4	0.000000e+00	4.000000e+00	-4.639179e+00	-3.720059e+00	-3.349545e+00	-6.680740e-05	-1.181922e-03	-2.105936e-04	
+5	0.000000e+00	5.000000e+00	-4.639179e+00	-3.720059e+00	-3.349545e+00	-6.680740e-05	-1.181922e-03	2.105936e-04	
+6	0.000000e+00	6.000000e+00	-7.137701e+00	-3.720059e+00	-3.349545e+00	5.842733e-04	1.367429e-03	4.761775e-04	
+7	0.000000e+00	7.000000e+00	-7.137701e+00	-3.720059e+00	-3.349545e+00	5.842733e-04	1.367429e-03	-4.761775e-04	
+8	0.000000e+00	8.000000e+00	-3.389954e+00	-3.720059e+00	-3.349545e+00	-5.842472e-04	1.367458e-03	-4.762059e-04	
+9	0.000000e+00	9.000000e+00	-3.389954e+00	-3.720059e+00	-3.349545e+00	-5.842472e-04	1.367458e-03	4.762059e-04	
+10	0.000000e+00	1.000000e+01	-7.137701e+00	-3.720059e+00	-3.349545e+00	3.703762e-04	-3.429760e-05	0.000000e+00	
+11	0.000000e+00	1.100000e+01	-7.137701e+00	-3.720059e+00	-3.349545e+00	6.646320e-04	-2.130186e-04	2.745967e-04	
+12	0.000000e+00	1.200000e+01	-7.137701e+00	-3.720059e+00	-3.349545e+00	6.646320e-04	-2.130186e-04	-2.745967e-04	
+13	0.000000e+00	1.300000e+01	-2.140755e+00	-3.720059e+00	-3.349545e+00	-3.704125e-04	-3.426200e-05	0.000000e+00	
+14	0.000000e+00	1.400000e+01	-2.140755e+00	-3.720059e+00	-3.349545e+00	-6.646582e-04	-2.130459e-04	-2.745778e-04	
+15	0.000000e+00	1.500000e+01	-2.140755e+00	-3.720059e+00	-3.349545e+00	-6.646582e-04	-2.130459e-04	2.745778e-04	
+16	1.000000e+00	0.000000e+00	-5.888455e+00	-3.720059e+00	-3.349545e+00	-1.760000e-08	1.457182e-03	0.000000e+00	
+17	1.000000e+00	1.000000e+00	-7.137700e+00	-3.720059e+00	-3.349545e+00	7.010730e-04	-1.649702e-03	-0.000000e+00	
+18	1.000000e+00	2.000000e+00	-4.639179e+00	-3.720059e+00	-3.349545e+00	-7.010761e-04	-1.649696e-03	0.000000e+00	
+19	1.000000e+00	3.000000e+00	-7.137701e+00	-3.720059e+00	-3.349545e+00	4.300149e-03	-4.161395e-04	-0.000000e+00	
+20	1.000000e+00	4.000000e+00	-3.389954e+00	-3.720059e+00	-3.349545e+00	-4.300860e-03	-4.165905e-04	-0.000000e+00	
+21	1.000000e+00	5.000000e+00	-7.137701e+00	-3.720059e+00	-3.349545e+00	2.417008e-03	2.806368e-04	0.000000e+00	
+22	1.000000e+00	6.000000e+00	-2.140755e+00	-3.720059e+00	-3.349545e+00	-2.416271e-03	2.810609e-04	-0.000000e+00	
+
+
+#Order	4
+0	0.000000e+00	0.000000e+00	-7.137701e+00	-3.720059e+00	-3.349545e+00	-1.355253e-20	1.345696e-03	3.008870e-05	
+1	0.000000e+00	1.000000e+00	-7.137701e+00	-3.720059e+00	-3.349545e+00	-1.355253e-20	1.345696e-03	-3.008870e-05	
+2	0.000000e+00	2.000000e+00	-7.137700e+00	-3.720059e+00	-3.349545e+00	-5.149350e-05	-1.304947e-03	3.468200e-05	
+3	0.000000e+00	3.000000e+00	-7.137700e+00	-3.720059e+00	-3.349545e+00	-5.149350e-05	-1.304947e-03	-3.468200e-05	
+4	0.000000e+00	4.000000e+00	-5.888455e+00	-3.720059e+00	-3.349545e+00	5.149620e-05	-1.304952e-03	-3.467390e-05	
+5	0.000000e+00	5.000000e+00	-5.888455e+00	-3.720059e+00	-3.349545e+00	5.149620e-05	-1.304952e-03	3.467390e-05	
+6	0.000000e+00	6.000000e+00	-7.137701e+00	-3.720059e+00	-3.349545e+00	3.923212e-04	1.467560e-03	5.828761e-04	
+7	0.000000e+00	7.000000e+00	-7.137701e+00	-3.720059e+00	-3.349545e+00	3.923212e-04	1.467560e-03	-5.828761e-04	
+8	0.000000e+00	8.000000e+00	-4.639178e+00	-3.720059e+00	-3.349545e+00	-3.922963e-04	1.467587e-03	-5.829038e-04	
+9	0.000000e+00	9.000000e+00	-4.639178e+00	-3.720059e+00	-3.349545e+00	-3.922963e-04	1.467587e-03	5.829038e-04	
+10	0.000000e+00	1.000000e+01	-7.137701e+00	-3.720059e+00	-3.349545e+00	1.488309e-04	9.583940e-05	0.000000e+00	
+11	0.000000e+00	1.100000e+01	-7.137701e+00	-3.720059e+00	-3.349545e+00	5.464320e-04	-2.902302e-04	2.371185e-04	
+12	0.000000e+00	1.200000e+01	-7.137701e+00	-3.720059e+00	-3.349545e+00	5.464320e-04	-2.902302e-04	-2.371185e-04	
+13	0.000000e+00	1.300000e+01	-3.389955e+00	-3.720059e+00	-3.349545e+00	-1.488676e-04	9.587540e-05	0.000000e+00	
+14	0.000000e+00	1.400000e+01	-3.389955e+00	-3.720059e+00	-3.349545e+00	-5.464594e-04	-2.902570e-04	-2.370998e-04	
+15	0.000000e+00	1.500000e+01	-3.389955e+00	-3.720059e+00	-3.349545e+00	-5.464594e-04	-2.902570e-04	2.370998e-04	
+16	1.000000e+00	0.000000e+00	-7.137701e+00	-3.720059e+00	-3.349545e+00	6.800000e-09	3.018230e-03	0.000000e+00	
+17	1.000000e+00	1.000000e+00	-7.137700e+00	-3.720059e+00	-3.349545e+00	-4.740502e-04	-2.732601e-03	-0.000000e+00	
+18	1.000000e+00	2.000000e+00	-5.888455e+00	-3.720059e+00	-3.349545e+00	4.740501e-04	-2.732591e-03	0.000000e+00	
+19	1.000000e+00	3.000000e+00	-7.137701e+00	-3.720059e+00	-3.349545e+00	2.464743e-03	3.643309e-04	-0.000000e+00	
+20	1.000000e+00	4.000000e+00	-4.639178e+00	-3.720059e+00	-3.349545e+00	-2.465458e-03	3.638725e-04	-0.000000e+00	
+21	1.000000e+00	5.000000e+00	-7.137701e+00	-3.720059e+00	-3.349545e+00	1.241421e-03	-1.968708e-04	0.000000e+00	
+22	1.000000e+00	6.000000e+00	-3.389955e+00	-3.720059e+00	-3.349545e+00	-1.240687e-03	-1.964495e-04	-0.000000e+00	
+
Index: tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+# Plot of max error between approximated forces and full forces versus the Bond Order, created on Thu Sep 15 16:01:58 2011
+# Order	Frag.No.	Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+1	7	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.600000e-08	-1.030545e-02	0.000000e+00
+2	6	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.700000e-08	-1.480738e-02	0.000000e+00
+3	5	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-4.300860e-03	-4.165905e-04	-0.000000e+00
+4	4	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	6.800000e-09	3.018230e-03	0.000000e+00
Index: tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMaxForces-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 2
+set key top right
+set mxtics 1
+set xtics 1
+set logscale y
+
+set xlabel 'bond order k'
+set ylabel 'absolute error in max force [Ht/a.u.]'
+set terminal eps color
+set output 'DeltaMaxForces-Order.eps'
+plot [1:4] [1e-8:1e+0] \
+'DeltaMaxForces-Order.dat' title 'Pos1' using 1:(sqrt($8*$8+$9*$9+$10*$10)) with linespoints
Index: tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+# Plot of mean error between approximated forces and full forces versus the Bond Order, created on Thu Sep 15 16:01:58 2011
+# Order	Frag.No.	Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+1	7	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	6.274318e-03	0.000000e+00	0.000000e+00
+2	6	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.601538e-03	0.000000e+00	0.000000e+00
+3	5	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.551759e-03	0.000000e+00	0.000000e+00
+4	4	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.456197e-03	0.000000e+00	0.000000e+00
Index: tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMeanForces-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 2
+set key top right
+set mxtics 1
+set xtics 1
+set logscale y
+
+set xlabel 'bond order k'
+set ylabel 'absolute error in mean force [Ht/a.u.]'
+set terminal eps color
+set output 'DeltaMeanForces-Order.eps'
+plot [1:4] [1e-8:1e+0] \
+'DeltaMeanForces-Order.dat' title 'Pos1' using 1:(abs($8)) with linespoints
Index: tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+# Plot of min error between approximated forces and full forces versus the Bond Order, created on Thu Sep 15 16:01:58 2011
+# Order	Frag.No.	Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+1	7	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.807367e-03	-2.268296e-03	-5.981896e-04
+2	6	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.952943e-04	-6.366520e-05	-2.871521e-04
+3	5	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.703762e-04	-3.429760e-05	0.000000e+00
+4	4	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.488309e-04	9.583940e-05	0.000000e+00
Index: tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinForces-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 2
+set key top right
+set mxtics 1
+set xtics 1
+set logscale y
+
+set xlabel 'bond order k'
+set ylabel 'absolute error in min force [Ht/a.u.]'
+set terminal eps color
+set output 'DeltaMinForces-Order.eps'
+plot [1:4] [1e-8:1e+0] \
+'DeltaMinForces-Order.dat' title 'Pos1' using 1:(sqrt($8*$8+$9*$9+$10*$10)) with linespoints
Index: tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinMeanMaxTotalForce-Order.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinMeanMaxTotalForce-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/DeltaMinMeanMaxTotalForce-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,14 @@
+reset
+set keycolumns 1
+set key bottom left
+set mxtics 1
+set xtics 1
+set logscale y
+set xlabel 'bond order k'
+set ylabel 'absolute error in total forces [Ht/a.u.]'
+set terminal eps color
+set output 'DeltaMinMeanMaxTotalForce-Order.eps'
+plot [1:4] [1e-8:1e+0] \
+'DeltaMinForces-Order.dat' title 'minimum' using 1:(sqrt($8*$8+$9*$9+$10*$10)) with linespoints, \
+'DeltaMeanForces-Order.dat' title 'mean' using 1:(abs($8)) with linespoints, \
+'DeltaMaxForces-Order.dat' title 'maximum' using 1:(sqrt($8*$8+$9*$9+$10*$10)) with linespoints
Index: tests/Fragmentations/Analyzing/heptan/post/plots/DeltaSimTime-Order.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/DeltaSimTime-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/DeltaSimTime-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,5 @@
+#Order	Frag.No.	Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+1	7	7.064439e-01	4.780876e-02	2.401372e-02	0.000000e+00	0.000000e+00	0.000000e+00	2.517986e-02	2.573529e-02	2.573529e-02	0.000000e+00	0.000000e+00	6.408346e-02	0.000000e+00	0.000000e+00	1.000000e+00	3.957382e-02	0.000000e+00	3.506098e-02	3.506098e-02	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00
+2	13	9.882259e+00	4.063745e-01	2.212693e-01	0.000000e+00	2.400000e-01	0.000000e+00	2.176259e-01	2.132353e-01	2.132353e-01	0.000000e+00	5.000000e-01	5.648286e-01	0.000000e+00	1.000000e+00	2.000000e+00	3.789954e-01	0.000000e+00	3.673780e-01	3.658537e-01	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00
+3	18	5.433254e+01	1.584064e+00	8.867925e-01	0.000000e+00	1.400000e+00	2.500000e+00	8.561151e-01	8.529412e-01	8.511029e-01	0.000000e+00	1.083333e+00	2.189270e+00	1.000000e-02	5.500000e+00	9.000000e+00	1.925419e+00	0.000000e+00	1.907012e+00	1.905488e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00
+4	22	1.623445e+02	3.472510e+00	1.993139e+00	0.000000e+00	2.680000e+00	4.500000e+00	1.951439e+00	1.957721e+00	1.955882e+00	0.000000e+00	1.750000e+00	4.758569e+00	1.000000e-02	9.500000e+00	1.700000e+01	4.401826e+00	0.000000e+00	4.379573e+00	4.378049e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00
Index: tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Fragment.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Fragment.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Fragment.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,25 @@
+# Plot of fragment energy versus the Fragment No, created on Thu Sep 15 16:01:58 2011
+
+#Order	Frag.No.	Time		Total
+1	7	0.000000e+00	-3.997674e+01
+1	6	0.000000e+00	-3.997674e+01
+1	5	0.000000e+00	-3.997674e+01
+1	4	0.000000e+00	-3.997674e+01
+1	3	0.000000e+00	-3.997674e+01
+1	2	0.000000e+00	-3.997674e+01
+1	1	0.000000e+00	-3.997674e+01
+2	13	0.000000e+00	1.160490e+00
+2	12	0.000000e+00	1.160490e+00
+2	11	0.000000e+00	1.160488e+00
+2	10	0.000000e+00	1.160488e+00
+2	9	0.000000e+00	1.160490e+00
+2	8	0.000000e+00	1.160490e+00
+3	18	0.000000e+00	-2.668738e-03
+3	17	0.000000e+00	-2.668736e-03
+3	16	0.000000e+00	-2.668679e-03
+3	15	0.000000e+00	-2.668676e-03
+3	14	0.000000e+00	-2.668802e-03
+4	22	0.000000e+00	6.148974e-04
+4	21	0.000000e+00	6.149065e-04
+4	20	0.000000e+00	6.149083e-04
+4	19	0.000000e+00	6.149090e-04
Index: tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Fragment.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Fragment.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Fragment.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 5
+set key below
+set mxtics 1
+set xtics 5
+set logscale y
+
+set xlabel 'fragment number'
+set ylabel 'Energies of each fragment [Ht]'
+set terminal eps color
+set output 'Energies-Fragment.eps'
+plot [0:23] [1e-13:39.9767] \
+'Energies-Fragment.dat' title '' using 2:(abs($4)) with points
Index: tests/Fragmentations/Analyzing/heptan/post/plots/Energies-FragmentOrder.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/Energies-FragmentOrder.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/Energies-FragmentOrder.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,25 @@
+# Plot of fragment energy of each Fragment No vs. Bond Order, created on Thu Sep 15 16:01:58 2011
+
+#Order	Frag.No.	Time		Total
+1	7	0.000000e+00	-3.997674e+01
+1	6	0.000000e+00	-3.997674e+01
+1	5	0.000000e+00	-3.997674e+01
+1	4	0.000000e+00	-3.997674e+01
+1	3	0.000000e+00	-3.997674e+01
+1	2	0.000000e+00	-3.997674e+01
+1	1	0.000000e+00	-3.997674e+01
+2	13	0.000000e+00	1.160490e+00
+2	12	0.000000e+00	1.160490e+00
+2	11	0.000000e+00	1.160488e+00
+2	10	0.000000e+00	1.160488e+00
+2	9	0.000000e+00	1.160490e+00
+2	8	0.000000e+00	1.160490e+00
+3	18	0.000000e+00	-2.668738e-03
+3	17	0.000000e+00	-2.668736e-03
+3	16	0.000000e+00	-2.668679e-03
+3	15	0.000000e+00	-2.668676e-03
+3	14	0.000000e+00	-2.668802e-03
+4	22	0.000000e+00	6.148974e-04
+4	21	0.000000e+00	6.149065e-04
+4	20	0.000000e+00	6.149083e-04
+4	19	0.000000e+00	6.149090e-04
Index: tests/Fragmentations/Analyzing/heptan/post/plots/Energies-FragmentOrder.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/Energies-FragmentOrder.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/Energies-FragmentOrder.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 5
+set key below
+set mxtics 1
+set xtics 1
+set logscale y
+
+set xlabel 'bond order'
+set ylabel 'Energies of each fragment [Ht]'
+set terminal eps color
+set output 'Energies-FragmentOrder.eps'
+plot [1:4] [1e-13:39.9767] \
+'Energies-FragmentOrder.dat' title '' using 1:(abs($4)) with points
Index: tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Order.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+# Plot of approximated energies versus the Bond Order, created on Thu Sep 15 16:01:58 2011
+#Order	Frag.No.	Time		Total
+1	7	0.000000e+00	-2.781536e+02
+2	6	0.000000e+00	-2.711906e+02
+3	5	0.000000e+00	-2.712040e+02
+4	4	0.000000e+00	-2.712015e+02
Index: tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Order.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/Energies-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,14 @@
+reset
+set keycolumns 1
+set key outside
+set mxtics 1
+set xtics 1
+set logscale 
+
+set xlabel 'bond order k'
+set ylabel 'approximate energy [Ht]'
+set terminal eps color
+set output 'Energies-Order.eps'
+plot [1:4]  \
+'Energies-Order.dat' title '' using 1:3 with linespoints, \
+'Energies-Order.dat' title 'Total' using 1:4 with linespoints
Index: tests/Fragmentations/Analyzing/heptan/post/plots/Forces-Order.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/Forces-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/Forces-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,131 @@
+# Plot of approximated forces versus the Bond Order, created on Thu Sep 15 16:01:58 2011
+# AtomNo	Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+
+#Order	1
+0	0.000000e+00	0.000000e+00	-3.747747e+00	-1.220059e+00	9.304545e-01	-1.355253e-20	-1.597576e-03	4.195983e-03	
+1	0.000000e+00	1.000000e+00	-3.747747e+00	-1.220059e+00	-8.495455e-01	-1.355253e-20	-1.597576e-03	-4.195983e-03	
+2	0.000000e+00	2.000000e+00	-3.747723e+00	3.859171e-02	9.304545e-01	-5.271190e-05	1.637430e-03	4.200688e-03	
+3	0.000000e+00	3.000000e+00	-3.747723e+00	3.859171e-02	-8.495455e-01	-5.271190e-05	1.637430e-03	-4.200688e-03	
+4	0.000000e+00	4.000000e+00	-2.498501e+00	3.859171e-02	-8.495455e-01	5.271460e-05	1.637425e-03	-4.200680e-03	
+5	0.000000e+00	5.000000e+00	-2.498501e+00	3.859171e-02	9.304545e-01	5.271460e-05	1.637425e-03	4.200680e-03	
+6	0.000000e+00	6.000000e+00	-3.747747e+00	-1.220059e+00	-8.495455e-01	3.935396e-04	-1.474817e-03	-3.583130e-03	
+7	0.000000e+00	7.000000e+00	-3.747747e+00	-1.220059e+00	9.304545e-01	3.935396e-04	-1.474817e-03	3.583130e-03	
+8	0.000000e+00	8.000000e+00	-1.249201e+00	-1.220059e+00	9.304545e-01	-3.934660e-04	-1.474754e-03	3.583107e-03	
+9	0.000000e+00	9.000000e+00	-1.249201e+00	-1.220059e+00	-8.495455e-01	-3.934660e-04	-1.474754e-03	-3.583107e-03	
+10	0.000000e+00	1.000000e+01	-4.637701e+00	-1.220059e+00	4.045454e-02	-4.040375e-03	-2.877973e-03	0.000000e+00	
+11	0.000000e+00	1.100000e+01	-3.747701e+00	3.864091e-02	9.304545e-01	5.480140e-04	2.654149e-03	4.402945e-03	
+12	0.000000e+00	1.200000e+01	-3.747701e+00	3.864091e-02	-8.495455e-01	5.480140e-04	2.654149e-03	-4.402945e-03	
+13	0.000000e+00	1.300000e+01	8.900003e-01	-1.220059e+00	4.045454e-02	4.040432e-03	-2.877861e-03	0.000000e+00	
+14	0.000000e+00	1.400000e+01	2.730000e-07	3.864091e-02	-8.495455e-01	-5.480901e-04	2.654086e-03	-4.402932e-03	
+15	0.000000e+00	1.500000e+01	2.730000e-07	3.864091e-02	9.304545e-01	-5.480901e-04	2.654086e-03	4.402932e-03	
+16	1.000000e+00	0.000000e+00	-3.747747e+00	-5.907591e-01	4.045454e-02	6.400000e-09	3.011769e-03	0.000000e+00	
+17	1.000000e+00	1.000000e+00	-3.747723e+00	-5.907083e-01	4.045454e-02	-4.713839e-04	-2.729909e-03	0.000000e+00	
+18	1.000000e+00	2.000000e+00	-2.498501e+00	-5.907083e-01	4.045454e-02	4.713838e-04	-2.729900e-03	0.000000e+00	
+19	1.000000e+00	3.000000e+00	-3.747747e+00	-5.907591e-01	4.045454e-02	2.462077e-03	3.616390e-04	0.000000e+00	
+20	1.000000e+00	4.000000e+00	-1.249201e+00	-5.907591e-01	4.045454e-02	-2.462899e-03	3.613313e-04	0.000000e+00	
+21	1.000000e+00	5.000000e+00	-3.747701e+00	-5.906591e-01	4.045454e-02	1.273953e-03	-1.655630e-04	0.000000e+00	
+22	1.000000e+00	6.000000e+00	2.730000e-07	-5.906591e-01	4.045454e-02	-1.273112e-03	-1.652925e-04	0.000000e+00	
+
+
+#Order	2
+0	0.000000e+00	0.000000e+00	-2.498523e+00	-1.220059e+00	9.304545e-01	0.000000e+00	2.811776e-03	5.966652e-03	
+1	0.000000e+00	1.000000e+00	-2.498523e+00	-1.220059e+00	-8.495455e-01	0.000000e+00	2.811776e-03	-5.966652e-03	
+2	0.000000e+00	2.000000e+00	-2.498447e+00	1.805290e+00	9.304545e-01	-5.055390e-05	-2.770022e-03	5.971222e-03	
+3	0.000000e+00	3.000000e+00	-2.498447e+00	1.805290e+00	-8.495455e-01	-5.055390e-05	-2.770022e-03	-5.971222e-03	
+4	0.000000e+00	4.000000e+00	-1.249301e+00	1.805290e+00	-8.495455e-01	5.056060e-05	-2.770030e-03	-5.971215e-03	
+5	0.000000e+00	5.000000e+00	-1.249301e+00	1.805290e+00	9.304545e-01	5.056060e-05	-2.770030e-03	5.971215e-03	
+6	0.000000e+00	6.000000e+00	-2.498501e+00	-1.220059e+00	-8.495455e-01	3.913686e-04	2.932540e-03	-5.353752e-03	
+7	0.000000e+00	7.000000e+00	-2.498501e+00	-1.220059e+00	9.304545e-01	3.913686e-04	2.932540e-03	5.353752e-03	
+8	0.000000e+00	8.000000e+00	7.527300e-05	-1.220059e+00	9.304545e-01	-3.913820e-04	2.932534e-03	5.353726e-03	
+9	0.000000e+00	9.000000e+00	7.527300e-05	-1.220059e+00	-8.495455e-01	-3.913820e-04	2.932534e-03	-5.353726e-03	
+10	0.000000e+00	1.000000e+01	-4.637701e+00	-3.367591e-01	4.045454e-02	-9.205051e-04	-6.336778e-03	0.000000e+00	
+11	0.000000e+00	1.100000e+01	-3.747701e+00	9.219409e-01	9.304545e-01	4.550737e-03	4.494848e-04	5.288314e-03	
+12	0.000000e+00	1.200000e+01	-3.747701e+00	9.219409e-01	-8.495455e-01	4.550737e-03	4.494848e-04	-5.288314e-03	
+13	0.000000e+00	1.300000e+01	2.139227e+00	-3.367591e-01	4.045454e-02	9.207044e-04	-6.336537e-03	0.000000e+00	
+14	0.000000e+00	1.400000e+01	1.249227e+00	9.219409e-01	-8.495455e-01	-4.550728e-03	4.494900e-04	-5.288297e-03	
+15	0.000000e+00	1.500000e+01	1.249227e+00	9.219409e-01	9.304545e-01	-4.550728e-03	4.494900e-04	5.288297e-03	
+16	1.000000e+00	0.000000e+00	-2.498523e+00	-5.907591e-01	4.045454e-02	7.400000e-09	7.513693e-03	0.000000e+00	
+17	1.000000e+00	1.000000e+00	-2.498447e+00	1.175990e+00	4.045454e-02	-4.380659e-04	-7.211133e-03	0.000000e+00	
+18	1.000000e+00	2.000000e+00	-1.249301e+00	1.175990e+00	4.045454e-02	4.379508e-04	-7.211194e-03	0.000000e+00	
+19	1.000000e+00	3.000000e+00	-2.498501e+00	-5.907591e-01	4.045454e-02	2.429108e-03	4.843194e-03	0.000000e+00	
+20	1.000000e+00	4.000000e+00	7.527300e-05	-5.907591e-01	4.045454e-02	-2.431262e-03	4.842200e-03	0.000000e+00	
+21	1.000000e+00	5.000000e+00	-3.747701e+00	2.926409e-01	4.045454e-02	4.468630e-03	-2.416315e-03	0.000000e+00	
+22	1.000000e+00	6.000000e+00	1.249227e+00	2.926409e-01	4.045454e-02	-4.466439e-03	-2.415348e-03	0.000000e+00	
+
+
+#Order	3
+0	0.000000e+00	0.000000e+00	-1.249247e+00	-1.220059e+00	9.304545e-01	7.000000e-10	1.761463e-03	4.283417e-03	
+1	0.000000e+00	1.000000e+00	-1.249247e+00	-1.220059e+00	-8.495455e-01	7.000000e-10	1.761463e-03	-4.283417e-03	
+2	0.000000e+00	2.000000e+00	-1.249201e+00	9.219409e-01	9.304545e-01	-5.049990e-05	-1.719831e-03	4.287809e-03	
+3	0.000000e+00	3.000000e+00	-1.249201e+00	9.219409e-01	-8.495455e-01	-5.049990e-05	-1.719831e-03	-4.287809e-03	
+4	0.000000e+00	4.000000e+00	-7.672700e-05	9.219409e-01	-8.495455e-01	5.051440e-05	-1.719843e-03	-4.287806e-03	
+5	0.000000e+00	5.000000e+00	-7.672700e-05	9.219409e-01	9.304545e-01	5.051440e-05	-1.719843e-03	4.287806e-03	
+6	0.000000e+00	6.000000e+00	-2.498501e+00	-1.220059e+00	-8.495455e-01	-4.688188e-04	2.031828e-03	-4.232148e-03	
+7	0.000000e+00	7.000000e+00	-2.498501e+00	-1.220059e+00	9.304545e-01	-4.688188e-04	2.031828e-03	4.232148e-03	
+8	0.000000e+00	8.000000e+00	1.249275e+00	-1.220059e+00	9.304545e-01	4.688045e-04	2.031828e-03	4.232126e-03	
+9	0.000000e+00	9.000000e+00	1.249275e+00	-1.220059e+00	-8.495455e-01	4.688045e-04	2.031828e-03	-4.232126e-03	
+10	0.000000e+00	1.000000e+01	-4.637701e+00	-3.367591e-01	4.045454e-02	2.392929e-04	-6.778308e-03	0.000000e+00	
+11	0.000000e+00	1.100000e+01	-3.747701e+00	9.219409e-01	9.304545e-01	3.690811e-03	5.988382e-04	4.726565e-03	
+12	0.000000e+00	1.200000e+01	-3.747701e+00	9.219409e-01	-8.495455e-01	3.690811e-03	5.988382e-04	-4.726565e-03	
+13	0.000000e+00	1.300000e+01	3.388503e+00	-3.367591e-01	4.045454e-02	-2.390916e-04	-6.778075e-03	0.000000e+00	
+14	0.000000e+00	1.400000e+01	2.498503e+00	9.219409e-01	-8.495455e-01	-3.690799e-03	5.988363e-04	-4.726544e-03	
+15	0.000000e+00	1.500000e+01	2.498503e+00	9.219409e-01	9.304545e-01	-3.690799e-03	5.988363e-04	4.726544e-03	
+16	1.000000e+00	0.000000e+00	-1.249247e+00	-5.907591e-01	4.045454e-02	-1.200000e-08	-8.750867e-03	0.000000e+00	
+17	1.000000e+00	1.000000e+00	-1.249201e+00	2.926409e-01	4.045454e-02	-4.372833e-04	9.058095e-03	0.000000e+00	
+18	1.000000e+00	2.000000e+00	-7.672700e-05	2.926409e-01	4.045454e-02	4.369697e-04	9.057885e-03	0.000000e+00	
+19	1.000000e+00	3.000000e+00	-2.498501e+00	-5.907591e-01	4.045454e-02	5.072194e-03	-5.181600e-03	0.000000e+00	
+20	1.000000e+00	4.000000e+00	1.249275e+00	-5.907591e-01	4.045454e-02	-5.074332e-03	-5.182556e-03	0.000000e+00	
+21	1.000000e+00	5.000000e+00	-3.747701e+00	2.926409e-01	4.045454e-02	7.107707e-03	3.824938e-03	0.000000e+00	
+22	1.000000e+00	6.000000e+00	2.498503e+00	2.926409e-01	4.045454e-02	-7.105453e-03	3.825860e-03	0.000000e+00	
+
+
+#Order	4
+0	0.000000e+00	0.000000e+00	-7.270000e-07	-1.220059e+00	9.304545e-01	1.300000e-09	1.561156e-03	4.496847e-03	
+1	0.000000e+00	1.000000e+00	-7.270000e-07	-1.220059e+00	-8.495455e-01	1.300000e-09	1.561156e-03	-4.496847e-03	
+2	0.000000e+00	2.000000e+00	-1.249201e+00	9.219409e-01	9.304545e-01	6.780270e-05	-1.596800e-03	4.463730e-03	
+3	0.000000e+00	3.000000e+00	-1.249201e+00	9.219409e-01	-8.495455e-01	6.780270e-05	-1.596800e-03	-4.463730e-03	
+4	0.000000e+00	4.000000e+00	1.249199e+00	9.219409e-01	-8.495455e-01	-6.778920e-05	-1.596813e-03	-4.463725e-03	
+5	0.000000e+00	5.000000e+00	1.249199e+00	9.219409e-01	9.304545e-01	-6.778920e-05	-1.596813e-03	4.463725e-03	
+6	0.000000e+00	6.000000e+00	-2.498501e+00	-1.220059e+00	-8.495455e-01	-2.768667e-04	1.931697e-03	-4.338847e-03	
+7	0.000000e+00	7.000000e+00	-2.498501e+00	-1.220059e+00	9.304545e-01	-2.768667e-04	1.931697e-03	4.338847e-03	
+8	0.000000e+00	8.000000e+00	2.498499e+00	-1.220059e+00	9.304545e-01	2.768536e-04	1.931698e-03	4.338824e-03	
+9	0.000000e+00	9.000000e+00	2.498499e+00	-1.220059e+00	-8.495455e-01	2.768536e-04	1.931698e-03	-4.338824e-03	
+10	0.000000e+00	1.000000e+01	-4.637701e+00	-3.367591e-01	4.045454e-02	4.608382e-04	-6.908445e-03	0.000000e+00	
+11	0.000000e+00	1.100000e+01	-3.747701e+00	9.219409e-01	9.304545e-01	3.809011e-03	6.760498e-04	4.764044e-03	
+12	0.000000e+00	1.200000e+01	-3.747701e+00	9.219409e-01	-8.495455e-01	3.809011e-03	6.760498e-04	-4.764044e-03	
+13	0.000000e+00	1.300000e+01	4.637703e+00	-3.367591e-01	4.045454e-02	-4.606365e-04	-6.908212e-03	0.000000e+00	
+14	0.000000e+00	1.400000e+01	3.747703e+00	9.219409e-01	-8.495455e-01	-3.808998e-03	6.760474e-04	-4.764022e-03	
+15	0.000000e+00	1.500000e+01	3.747703e+00	9.219409e-01	9.304545e-01	-3.808998e-03	6.760474e-04	4.764022e-03	
+16	1.000000e+00	0.000000e+00	-7.270000e-07	-5.907591e-01	4.045454e-02	-3.640000e-08	-1.031192e-02	0.000000e+00	
+17	1.000000e+00	1.000000e+00	-1.249201e+00	2.926409e-01	4.045454e-02	7.378399e-04	1.014099e-02	0.000000e+00	
+18	1.000000e+00	2.000000e+00	1.249199e+00	2.926409e-01	4.045454e-02	-7.381565e-04	1.014078e-02	0.000000e+00	
+19	1.000000e+00	3.000000e+00	-2.498501e+00	-5.907591e-01	4.045454e-02	6.907600e-03	-5.962070e-03	0.000000e+00	
+20	1.000000e+00	4.000000e+00	2.498499e+00	-5.907591e-01	4.045454e-02	-6.909734e-03	-5.963019e-03	0.000000e+00	
+21	1.000000e+00	5.000000e+00	-3.747701e+00	2.926409e-01	4.045454e-02	8.283294e-03	4.302446e-03	0.000000e+00	
+22	1.000000e+00	6.000000e+00	3.747703e+00	2.926409e-01	4.045454e-02	-8.281037e-03	4.303371e-03	0.000000e+00	
+
+
+# Full
+0	0.000000e+00	0.000000e+00	-7.270000e-07	-1.220059e+00	9.304545e-01	1.300000e-09	1.561156e-03	4.496847e-03	
+1	0.000000e+00	1.000000e+00	-7.270000e-07	-1.220059e+00	-8.495455e-01	1.300000e-09	1.561156e-03	-4.496847e-03	
+2	0.000000e+00	2.000000e+00	-1.249201e+00	9.219409e-01	9.304545e-01	6.780270e-05	-1.596800e-03	4.463730e-03	
+3	0.000000e+00	3.000000e+00	-1.249201e+00	9.219409e-01	-8.495455e-01	6.780270e-05	-1.596800e-03	-4.463730e-03	
+4	0.000000e+00	4.000000e+00	1.249199e+00	9.219409e-01	-8.495455e-01	-6.778920e-05	-1.596813e-03	-4.463725e-03	
+5	0.000000e+00	5.000000e+00	1.249199e+00	9.219409e-01	9.304545e-01	-6.778920e-05	-1.596813e-03	4.463725e-03	
+6	0.000000e+00	6.000000e+00	-2.498501e+00	-1.220059e+00	-8.495455e-01	-2.768667e-04	1.931697e-03	-4.338847e-03	
+7	0.000000e+00	7.000000e+00	-2.498501e+00	-1.220059e+00	9.304545e-01	-2.768667e-04	1.931697e-03	4.338847e-03	
+8	0.000000e+00	8.000000e+00	2.498499e+00	-1.220059e+00	9.304545e-01	2.768536e-04	1.931698e-03	4.338824e-03	
+9	0.000000e+00	9.000000e+00	2.498499e+00	-1.220059e+00	-8.495455e-01	2.768536e-04	1.931698e-03	-4.338824e-03	
+10	0.000000e+00	1.000000e+01	-4.637701e+00	-3.367591e-01	4.045455e-02	4.608382e-04	-6.908445e-03	0.000000e+00	
+11	0.000000e+00	1.100000e+01	-3.747701e+00	9.219409e-01	9.304545e-01	3.809011e-03	6.760498e-04	4.764044e-03	
+12	0.000000e+00	1.200000e+01	-3.747701e+00	9.219409e-01	-8.495455e-01	3.809011e-03	6.760498e-04	-4.764044e-03	
+13	0.000000e+00	1.300000e+01	4.637703e+00	-3.367591e-01	4.045455e-02	-4.606365e-04	-6.908212e-03	0.000000e+00	
+14	0.000000e+00	1.400000e+01	3.747703e+00	9.219409e-01	-8.495455e-01	-3.808998e-03	6.760474e-04	-4.764022e-03	
+15	0.000000e+00	1.500000e+01	3.747703e+00	9.219409e-01	9.304545e-01	-3.808998e-03	6.760474e-04	4.764022e-03	
+16	1.000000e+00	0.000000e+00	-7.270000e-07	-5.907591e-01	4.045455e-02	-3.640000e-08	-1.031192e-02	0.000000e+00	
+17	1.000000e+00	1.000000e+00	-1.249201e+00	2.926409e-01	4.045455e-02	7.378399e-04	1.014099e-02	-0.000000e+00	
+18	1.000000e+00	2.000000e+00	1.249199e+00	2.926409e-01	4.045455e-02	-7.381565e-04	1.014078e-02	0.000000e+00	
+19	1.000000e+00	3.000000e+00	-2.498501e+00	-5.907591e-01	4.045455e-02	6.907600e-03	-5.962070e-03	-0.000000e+00	
+20	1.000000e+00	4.000000e+00	2.498499e+00	-5.907591e-01	4.045455e-02	-6.909734e-03	-5.963019e-03	-0.000000e+00	
+21	1.000000e+00	5.000000e+00	-3.747701e+00	2.926409e-01	4.045455e-02	8.283294e-03	4.302446e-03	0.000000e+00	
+22	1.000000e+00	6.000000e+00	3.747703e+00	2.926409e-01	4.045455e-02	-8.281037e-03	4.303371e-03	-0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/post/plots/Makefile
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/Makefile	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/Makefile	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,12 @@
+PYX = $(shell ls *.pyx)
+
+EPS = $(PYX:.pyx=.eps)
+
+%.eps: %.pyx
+	~/build/pyxplot/pyxplot $<
+
+all: $(EPS)
+
+.PHONY: clean
+clean:
+	rm -rf $(EPS)
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MaxEnergies-FragmentOrder.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MaxEnergies-FragmentOrder.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MaxEnergies-FragmentOrder.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+# Plot of maximum of fragment energy vs. Bond Order, created on Thu Sep 15 16:01:58 2011
+#Order	Frag.No.	Time		Total
+1	7	0.000000e+00	-3.997674e+01
+2	6	0.000000e+00	1.160490e+00
+3	5	0.000000e+00	-2.668802e-03
+4	4	0.000000e+00	6.149090e-04
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MaxEnergies-FragmentOrder.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MaxEnergies-FragmentOrder.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MaxEnergies-FragmentOrder.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 5
+set key below
+set mxtics 1
+set xtics 1
+set logscale y
+
+set xlabel 'bond order'
+set ylabel 'Maximum fragment energy [Ht]'
+set terminal eps color
+set output 'MaxEnergies-FragmentOrder.eps'
+plot [1:4] [1e-13:39.9767] \
+'MaxEnergies-FragmentOrder.dat' title '' using 1:(abs($4)) with linespoints
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Fragment.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Fragment.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Fragment.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,25 @@
+# Plot of max approximated forces versus the Fragment No, created on Thu Sep 15 16:01:58 2011
+
+#Order	Frag.No.	Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+1	7	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.189300e-03	-2.973736e-03	0.000000e+00
+1	6	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-4.189206e-03	-2.973812e-03	0.000000e+00
+1	5	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.169700e-06	-2.942341e-03	-4.166011e-03
+1	4	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.218400e-06	-2.942377e-03	4.166006e-03
+1	3	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.218400e-06	2.942377e-03	4.166006e-03
+1	2	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.218400e-06	2.942377e-03	-4.166006e-03
+1	1	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-2.943272e-03	-4.165894e-03
+2	13	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.119728e-03	-3.458676e-03	0.000000e+00
+2	12	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.119870e-03	-3.458805e-03	0.000000e+00
+2	11	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.000523e-03	-2.202900e-03	8.852270e-04
+2	10	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-4.000519e-03	-2.202897e-03	-8.852258e-04
+2	9	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.002769e-03	2.204676e-03	-8.853346e-04
+2	8	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-4.002769e-03	2.204676e-03	-8.853346e-04
+3	18	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.642373e-03	6.243487e-03	0.000000e+00
+3	17	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-2.642577e-03	6.243633e-03	0.000000e+00
+3	16	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-2.642677e-03	-6.243931e-03	0.000000e+00
+3	15	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.642674e-03	-6.243931e-03	0.000000e+00
+3	14	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-2.643835e-03	6.244583e-03	0.000000e+00
+4	22	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.175584e-03	4.775104e-04	0.000000e+00
+4	21	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.175587e-03	4.775076e-04	0.000000e+00
+4	20	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.175477e-03	-4.771329e-04	0.000000e+00
+4	19	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.175477e-03	-4.771328e-04	0.000000e+00
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Fragment.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Fragment.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Fragment.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 5
+set key below
+set mxtics 1
+set xtics 5
+set logscale y
+set boxwidth 0.2
+set xlabel 'fragment number'
+set ylabel 'maximum of approximated forces [Ht/a.u.]'
+set terminal eps color
+set output 'MaxForces-Fragment.eps'
+plot [0:23] [1e-13:137.933] \
+'MaxForces-Fragment.dat' title 'Pos1' using ($2+0.0):(sqrt($8*$8+$9*$9+$10*$10)) with boxes fillcolor black
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-FragmentOrder.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-FragmentOrder.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-FragmentOrder.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,25 @@
+# Plot of max approximated forces of each Fragment No vs. Bond Order, created on Thu Sep 15 16:01:58 2011
+
+#Order	Frag.No.	Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+1	7	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.189300e-03	-2.973736e-03	0.000000e+00
+1	6	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-4.189206e-03	-2.973812e-03	0.000000e+00
+1	5	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.169700e-06	-2.942341e-03	-4.166011e-03
+1	4	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.218400e-06	-2.942377e-03	4.166006e-03
+1	3	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.218400e-06	2.942377e-03	4.166006e-03
+1	2	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.218400e-06	2.942377e-03	-4.166006e-03
+1	1	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-2.943272e-03	-4.165894e-03
+2	13	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.119728e-03	-3.458676e-03	0.000000e+00
+2	12	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.119870e-03	-3.458805e-03	0.000000e+00
+2	11	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.000523e-03	-2.202900e-03	8.852270e-04
+2	10	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-4.000519e-03	-2.202897e-03	-8.852258e-04
+2	9	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.002769e-03	2.204676e-03	-8.853346e-04
+2	8	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-4.002769e-03	2.204676e-03	-8.853346e-04
+3	18	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.642373e-03	6.243487e-03	0.000000e+00
+3	17	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-2.642577e-03	6.243633e-03	0.000000e+00
+3	16	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-2.642677e-03	-6.243931e-03	0.000000e+00
+3	15	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.642674e-03	-6.243931e-03	0.000000e+00
+3	14	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-2.643835e-03	6.244583e-03	0.000000e+00
+4	22	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.175584e-03	4.775104e-04	0.000000e+00
+4	21	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.175587e-03	4.775076e-04	0.000000e+00
+4	20	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.175477e-03	-4.771329e-04	0.000000e+00
+4	19	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.175477e-03	-4.771328e-04	0.000000e+00
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-FragmentOrder.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-FragmentOrder.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-FragmentOrder.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 5
+set key below
+set mxtics 1
+set xtics 1
+set logscale y
+set boxwidth 0.2
+set xlabel 'bond order'
+set ylabel 'maximum of approximated forces [Ht/a.u.]'
+set terminal eps color
+set output 'MaxForces-FragmentOrder.eps'
+plot [1:4] [1e-13:137.933] \
+'MaxForces-FragmentOrder.dat' title 'Pos1' using ($1+0.0):(sqrt($8*$8+$9*$9+$10*$10)) with boxes fillcolor black
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Order.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+# Plot of max approximated forces versus the Bond Order, created on Thu Sep 15 16:01:58 2011
+# Order	Frag.No.	Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+1	7	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.189300e-03	-2.973736e-03	0.000000e+00
+2	6	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.069336e-03	-6.432617e-03	0.000000e+00
+3	5	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.676690e-05	1.179070e-02	0.000000e+00
+4	4	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-4.320000e-08	-1.333015e-02	0.000000e+00
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Order.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MaxForces-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 2
+set key bottom right
+set mxtics 1
+set xtics 1
+set logscale y
+
+set xlabel 'bond order k'
+set ylabel 'absolute approximated max force [Ht/a.u.]'
+set terminal eps color
+set output 'MaxForces-Order.eps'
+plot [1:4]  \
+'MaxForces-Order.dat' title 'Pos1' using 1:(sqrt($8*$8+$9*$9+$10*$10)) with linespoints
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Fragment.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Fragment.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Fragment.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,25 @@
+# Plot of mean approximated forces versus the Fragment No, created on Thu Sep 15 16:01:58 2011
+
+#Order	Frag.No.	Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+1	7	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.846256e-03	0.000000e+00	0.000000e+00
+1	6	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.846301e-03	0.000000e+00	0.000000e+00
+1	5	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.401400e-03	0.000000e+00	0.000000e+00
+1	4	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.401471e-03	0.000000e+00	0.000000e+00
+1	3	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.401471e-03	0.000000e+00	0.000000e+00
+1	2	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.401471e-03	0.000000e+00	0.000000e+00
+1	1	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.402645e-03	0.000000e+00	0.000000e+00
+2	13	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.441431e-03	0.000000e+00	0.000000e+00
+2	12	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.441948e-03	0.000000e+00	0.000000e+00
+2	11	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.391905e-03	0.000000e+00	0.000000e+00
+2	10	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.391913e-03	0.000000e+00	0.000000e+00
+2	9	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.406013e-03	0.000000e+00	0.000000e+00
+2	8	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.406013e-03	0.000000e+00	0.000000e+00
+3	18	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.460386e-03	0.000000e+00	0.000000e+00
+3	17	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.460420e-03	0.000000e+00	0.000000e+00
+3	16	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.595982e-03	0.000000e+00	0.000000e+00
+3	15	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.595985e-03	0.000000e+00	0.000000e+00
+3	14	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.596777e-03	0.000000e+00	0.000000e+00
+4	22	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.035471e-04	0.000000e+00	0.000000e+00
+4	21	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.035512e-04	0.000000e+00	0.000000e+00
+4	20	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.157111e-04	0.000000e+00	0.000000e+00
+4	19	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.157114e-04	0.000000e+00	0.000000e+00
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Fragment.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Fragment.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Fragment.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 5
+set key below
+set mxtics 1
+set xtics 5
+set logscale y
+set boxwidth 0.2
+set xlabel 'fragment number'
+set ylabel 'mean of approximated forces [Ht/a.u.]'
+set terminal eps color
+set output 'MeanForces-Fragment.eps'
+plot [0:23] [1e-13:137.933] \
+'MeanForces-Fragment.dat' title 'Pos1' using ($2+0.0):8 with boxes fillcolor black
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-FragmentOrder.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-FragmentOrder.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-FragmentOrder.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,25 @@
+# Plot of mean approximated forces of each Fragment No vs. Bond Order, created on Thu Sep 15 16:01:58 2011
+
+#Order	Frag.No.	Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+1	7	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.846256e-03	0.000000e+00	0.000000e+00
+1	6	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.846301e-03	0.000000e+00	0.000000e+00
+1	5	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.401400e-03	0.000000e+00	0.000000e+00
+1	4	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.401471e-03	0.000000e+00	0.000000e+00
+1	3	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.401471e-03	0.000000e+00	0.000000e+00
+1	2	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.401471e-03	0.000000e+00	0.000000e+00
+1	1	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.402645e-03	0.000000e+00	0.000000e+00
+2	13	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.441431e-03	0.000000e+00	0.000000e+00
+2	12	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.441948e-03	0.000000e+00	0.000000e+00
+2	11	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.391905e-03	0.000000e+00	0.000000e+00
+2	10	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.391913e-03	0.000000e+00	0.000000e+00
+2	9	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.406013e-03	0.000000e+00	0.000000e+00
+2	8	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.406013e-03	0.000000e+00	0.000000e+00
+3	18	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.460386e-03	0.000000e+00	0.000000e+00
+3	17	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.460420e-03	0.000000e+00	0.000000e+00
+3	16	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.595982e-03	0.000000e+00	0.000000e+00
+3	15	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.595985e-03	0.000000e+00	0.000000e+00
+3	14	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.596777e-03	0.000000e+00	0.000000e+00
+4	22	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.035471e-04	0.000000e+00	0.000000e+00
+4	21	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.035512e-04	0.000000e+00	0.000000e+00
+4	20	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.157111e-04	0.000000e+00	0.000000e+00
+4	19	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.157114e-04	0.000000e+00	0.000000e+00
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-FragmentOrder.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-FragmentOrder.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-FragmentOrder.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 5
+set key below
+set mxtics 1
+set xtics 1
+set logscale y
+set boxwidth 0.2
+set xlabel 'bond order'
+set ylabel 'mean of approximated forces [Ht/a.u.]'
+set terminal eps color
+set output 'MeanForces-FragmentOrder.eps'
+plot [1:4] [1e-13:137.933] \
+'MeanForces-FragmentOrder.dat' title 'Pos1' using ($1+0.0):8 with boxes fillcolor black
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Order.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+# Plot of mean approximated forces versus the Bond Order, created on Thu Sep 15 16:01:58 2011
+# Order	Frag.No.	Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+1	7	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.556331e-03	0.000000e+00	0.000000e+00
+2	6	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	5.668861e-03	0.000000e+00	0.000000e+00
+3	5	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	6.222965e-03	0.000000e+00	0.000000e+00
+4	4	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	6.726077e-03	0.000000e+00	0.000000e+00
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Order.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MeanForces-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 2
+set key bottom right
+set mxtics 1
+set xtics 1
+set logscale y
+
+set xlabel 'bond order k'
+set ylabel 'absolute approximated mean force [Ht/a.u.]'
+set terminal eps color
+set output 'MeanForces-Order.eps'
+plot [1:4]  \
+'MeanForces-Order.dat' title 'Pos1' using 1:(abs($8)) with linespoints
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MinEnergies-FragmentOrder.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MinEnergies-FragmentOrder.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MinEnergies-FragmentOrder.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+# Plot of minimum of fragment energy vs. Bond Order, created on Thu Sep 15 16:01:58 2011
+#Order	Frag.No.	Time		Total
+1	7	0.000000e+00	-3.997674e+01
+2	6	0.000000e+00	1.160488e+00
+3	5	0.000000e+00	-2.668676e-03
+4	4	0.000000e+00	6.148974e-04
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MinEnergies-FragmentOrder.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MinEnergies-FragmentOrder.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MinEnergies-FragmentOrder.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 5
+set key below
+set mxtics 1
+set xtics 1
+set logscale y
+
+set xlabel 'bond order'
+set ylabel 'Minimum fragment energy [Ht]'
+set terminal eps color
+set output 'MinEnergies-FragmentOrder.eps'
+plot [1:4] [1e-13:39.9767] \
+'MinEnergies-FragmentOrder.dat' title '' using 1:(abs($4)) with linespoints
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Fragment.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Fragment.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Fragment.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,25 @@
+# Plot of min approximated forces versus the Fragment No, created on Thu Sep 15 16:01:58 2011
+
+#Order	Frag.No.	Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+1	7	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.242490e-05	3.115700e-05	0.000000e+00
+1	6	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.253190e-05	3.130780e-05	0.000000e+00
+1	5	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.559100e-06	-2.541200e-06	0.000000e+00
+1	4	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-2.666100e-06	-2.691900e-06	0.000000e+00
+1	3	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-2.666300e-06	2.691600e-06	0.000000e+00
+1	2	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.666300e-06	2.691600e-06	0.000000e+00
+1	1	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-4.000000e-10	-6.461500e-06	0.000000e+00
+2	13	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.193327e-03	-2.250055e-03	0.000000e+00
+2	12	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.194677e-03	-2.250752e-03	0.000000e+00
+2	11	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.163815e-03	-2.231857e-03	0.000000e+00
+2	10	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.163930e-03	-2.231787e-03	0.000000e+00
+2	9	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.194808e-03	2.250962e-03	0.000000e+00
+2	8	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.194807e-03	2.250962e-03	0.000000e+00
+3	18	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.000000e-10	-7.513966e-04	-5.596660e-04
+3	17	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.400000e-09	-7.514021e-04	5.596704e-04
+3	16	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.860000e-08	7.514015e-04	5.596661e-04
+3	15	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.850000e-08	7.514009e-04	-5.596664e-04
+3	14	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.515730e-04	-5.597603e-04
+4	22	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.368680e-05	2.292720e-05	-6.919850e-05
+4	21	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.368810e-05	2.292760e-05	6.919890e-05
+4	20	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.368530e-05	2.291860e-05	-6.922230e-05
+4	19	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.368520e-05	2.291850e-05	6.922230e-05
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Fragment.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Fragment.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Fragment.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 5
+set key below
+set mxtics 1
+set xtics 5
+set logscale y
+set boxwidth 0.2
+set xlabel 'fragment number'
+set ylabel 'minimum of approximated forces [Ht/a.u.]'
+set terminal eps color
+set output 'MinForces-Fragment.eps'
+plot [0:23] [1e-13:137.933] \
+'MinForces-Fragment.dat' title 'Pos1' using ($2+0.0):(sqrt($8*$8+$9*$9+$10*$10)) with boxes fillcolor black
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,25 @@
+# Plot of min approximated forces of each Fragment No vs. Bond Order, created on Thu Sep 15 16:01:58 2011
+
+#Order	Frag.No.	Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+1	7	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.242490e-05	3.115700e-05	0.000000e+00
+1	6	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.253190e-05	3.130780e-05	0.000000e+00
+1	5	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.559100e-06	-2.541200e-06	0.000000e+00
+1	4	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-2.666100e-06	-2.691900e-06	0.000000e+00
+1	3	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-2.666300e-06	2.691600e-06	0.000000e+00
+1	2	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.666300e-06	2.691600e-06	0.000000e+00
+1	1	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-4.000000e-10	-6.461500e-06	0.000000e+00
+2	13	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.193327e-03	-2.250055e-03	0.000000e+00
+2	12	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.194677e-03	-2.250752e-03	0.000000e+00
+2	11	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.163815e-03	-2.231857e-03	0.000000e+00
+2	10	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.163930e-03	-2.231787e-03	0.000000e+00
+2	9	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.194808e-03	2.250962e-03	0.000000e+00
+2	8	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.194807e-03	2.250962e-03	0.000000e+00
+3	18	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.000000e-10	-7.513966e-04	-5.596660e-04
+3	17	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.400000e-09	-7.514021e-04	5.596704e-04
+3	16	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.860000e-08	7.514015e-04	5.596661e-04
+3	15	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.850000e-08	7.514009e-04	-5.596664e-04
+3	14	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.515730e-04	-5.597603e-04
+4	22	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.368680e-05	2.292720e-05	-6.919850e-05
+4	21	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.368810e-05	2.292760e-05	6.919890e-05
+4	20	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.368530e-05	2.291860e-05	-6.922230e-05
+4	19	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.368520e-05	2.291850e-05	6.922230e-05
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-FragmentOrder.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 5
+set key below
+set mxtics 1
+set xtics 1
+set logscale y
+set boxwidth 0.2
+set xlabel 'bond order'
+set ylabel 'minimum of approximated forces [Ht/a.u.]'
+set terminal eps color
+set output 'MinForces-FragmentOrder.eps'
+plot [1:4] [1e-13:137.933] \
+'MinForces-FragmentOrder.dat' title 'Pos1' using ($1+0.0):(sqrt($8*$8+$9*$9+$10*$10)) with boxes fillcolor black
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Order.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+# Plot of min approximated forces versus the Bond Order, created on Thu Sep 15 16:01:58 2011
+# Order	Frag.No.	Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+1	7	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.559100e-06	-2.541200e-06	0.000000e+00
+2	6	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.225752e-03	-2.218898e-03	0.000000e+00
+3	5	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	9.936000e-07	-4.148841e-04	4.253127e-03
+4	4	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.192962e-04	-2.918533e-04	4.429048e-03
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Order.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MinForces-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 2
+set key bottom right
+set mxtics 1
+set xtics 1
+set logscale y
+
+set xlabel 'bond order k'
+set ylabel 'absolute approximated min force [Ht/a.u.]'
+set terminal eps color
+set output 'MinForces-Order.eps'
+plot [1:4]  \
+'MinForces-Order.dat' title 'Pos1' using 1:(sqrt($8*$8+$9*$9+$10*$10)) with linespoints
Index: tests/Fragmentations/Analyzing/heptan/post/plots/MinMeanMaxTotalForce-Order.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/MinMeanMaxTotalForce-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/MinMeanMaxTotalForce-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,14 @@
+reset
+set keycolumns 1
+set key bottom left
+set mxtics 1
+set xtics 1
+set logscale y
+set xlabel 'bond order k'
+set ylabel 'absolute total force [Ht/a.u.]'
+set terminal eps color
+set output 'MinMeanMaxTotalForce-Order.eps'
+plot [1:4] [1e-8:1e+0] \
+'MinForces-Order.dat' title 'minimum' using 1:(sqrt($8*$8+$9*$9+$10*$10)) with linespoints, \
+'MeanForces-Order.dat' title 'mean' using 1:(abs($8)) with linespoints, \
+'MaxForces-Order.dat' title 'maximum' using 1:(sqrt($8*$8+$9*$9+$10*$10)) with linespoints
Index: tests/Fragmentations/Analyzing/heptan/post/plots/SimTime-Order.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/SimTime-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/SimTime-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,5 @@
+#Order	Frag.No.	Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+1	7	8.880000e+00	6.000000e-01	1.400000e-01	0.000000e+00	0.000000e+00	0.000000e+00	1.400000e-01	1.400000e-01	1.400000e-01	0.000000e+00	0.000000e+00	4.300000e-01	0.000000e+00	0.000000e+00	1.000000e-02	2.600000e-01	0.000000e+00	2.300000e-01	2.300000e-01	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00
+2	13	1.242200e+02	5.100000e+00	1.290000e+00	0.000000e+00	6.000000e-02	0.000000e+00	1.210000e+00	1.160000e+00	1.160000e+00	0.000000e+00	6.000000e-02	3.790000e+00	0.000000e+00	2.000000e-02	2.000000e-02	2.490000e+00	0.000000e+00	2.410000e+00	2.400000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00
+3	18	6.829600e+02	1.988000e+01	5.170000e+00	0.000000e+00	3.500000e-01	5.000000e-02	4.760000e+00	4.640000e+00	4.630000e+00	0.000000e+00	1.300000e-01	1.469000e+01	1.000000e-02	1.100000e-01	9.000000e-02	1.265000e+01	0.000000e+00	1.251000e+01	1.250000e+01	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00
+4	22	2.040670e+03	4.358000e+01	1.162000e+01	0.000000e+00	6.700000e-01	9.000000e-02	1.085000e+01	1.065000e+01	1.064000e+01	0.000000e+00	2.100000e-01	3.193000e+01	1.000000e-02	1.900000e-01	1.700000e-01	2.892000e+01	0.000000e+00	2.873000e+01	2.872000e+01	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00
Index: tests/Fragmentations/Analyzing/heptan/post/plots/SimTime-Order.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/SimTime-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/SimTime-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,36 @@
+reset
+set keycolumns 1
+set key below
+set mxtics 1
+set xtics 1
+set logscale y
+
+set xlabel 'bond order k'
+set ylabel 'Evaluation time [s]'
+set terminal eps color
+set output 'SimTime-Order.eps'
+plot [1:4]  \
+'SimTime-Order.dat' title 'mpqc' using 1:3 with linespoints, \
+'SimTime-Order.dat' title 'calc' using 1:4 with linespoints, \
+'SimTime-Order.dat' title 'compute gradient' using 1:5 with linespoints, \
+'SimTime-Order.dat' title 'nuc rep' using 1:6 with linespoints, \
+'SimTime-Order.dat' title 'one electron gradient' using 1:7 with linespoints, \
+'SimTime-Order.dat' title 'overlap gradient' using 1:8 with linespoints, \
+'SimTime-Order.dat' title 'two electron gradient' using 1:9 with linespoints, \
+'SimTime-Order.dat' title 'contribution' using 1:10 with linespoints, \
+'SimTime-Order.dat' title 'start thread' using 1:11 with linespoints, \
+'SimTime-Order.dat' title 'stop thread' using 1:12 with linespoints, \
+'SimTime-Order.dat' title 'setup' using 1:13 with linespoints, \
+'SimTime-Order.dat' title 'vector' using 1:14 with linespoints, \
+'SimTime-Order.dat' title 'density' using 1:15 with linespoints, \
+'SimTime-Order.dat' title 'evals' using 1:16 with linespoints, \
+'SimTime-Order.dat' title 'extrap' using 1:17 with linespoints, \
+'SimTime-Order.dat' title 'fock' using 1:18 with linespoints, \
+'SimTime-Order.dat' title 'accum' using 1:19 with linespoints, \
+'SimTime-Order.dat' title 'aogmat' using 1:20 with linespoints, \
+'SimTime-Order.dat' title 'start thread' using 1:21 with linespoints, \
+'SimTime-Order.dat' title 'stop thread' using 1:22 with linespoints, \
+'SimTime-Order.dat' title 'init pmax' using 1:23 with linespoints, \
+'SimTime-Order.dat' title 'local data' using 1:24 with linespoints, \
+'SimTime-Order.dat' title 'setup' using 1:25 with linespoints, \
+'SimTime-Order.dat' title 'sum' using 1:26 with linespoints
Index: tests/Fragmentations/Analyzing/heptan/post/plots/VectorSum-Order.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/VectorSum-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/VectorSum-Order.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+# Plot of vector sum of the approximated forces versus the Bond Order, created on Thu Sep 15 16:01:58 2011
+# Order	Frag.No.	Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+1	7	0.000000e+00	0.000000e+00	7.796927e+01	7.197481e+01	7.797000e+01	9.360000e-08	-4.226000e-07	0.000000e+00
+2	6	0.000000e+00	0.000000e+00	1.017048e+02	8.964140e+01	7.797000e+01	1.436000e-07	-6.917221e-03	0.000000e+00
+3	5	0.000000e+00	0.000000e+00	1.216928e+02	8.434130e+01	7.797000e+01	2.630000e-08	1.061400e-06	0.000000e+00
+4	4	0.000000e+00	0.000000e+00	1.379328e+02	8.434130e+01	7.797000e+01	9.800000e-09	-2.605478e-04	0.000000e+00
Index: tests/Fragmentations/Analyzing/heptan/post/plots/VectorSum-Order.pyx
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/VectorSum-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/VectorSum-Order.pyx	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+reset
+set keycolumns 2
+set key bottom right
+set mxtics 1
+set xtics 1
+set logscale y
+
+set xlabel 'bond order k'
+set ylabel 'vector sum of approximated forces [Ht/a.u.]'
+set terminal eps color
+set output 'VectorSum-Order.eps'
+plot [1:4]  \
+'VectorSum-Order.dat' title 'Pos1' using 1:(sqrt($8*$8+$9*$9+$10*$10)) with linespoints
Index: tests/Fragmentations/Analyzing/heptan/post/plots/energy-forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/post/plots/energy-forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/post/plots/energy-forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,41 @@
+
+Total Energy
+==============
+Time		Total
+0.000000e+00	-2.712015e+02	
+
+
+Total Forces
+===============
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	-7.270000e-07	-1.220059e+00	9.304545e-01	1.300000e-09	1.561156e-03	4.496847e-03	
+0.000000e+00	1.000000e+00	-7.270000e-07	-1.220059e+00	-8.495455e-01	1.300000e-09	1.561156e-03	-4.496847e-03	
+0.000000e+00	2.000000e+00	-1.249201e+00	9.219409e-01	9.304545e-01	6.780270e-05	-1.596800e-03	4.463730e-03	
+0.000000e+00	3.000000e+00	-1.249201e+00	9.219409e-01	-8.495455e-01	6.780270e-05	-1.596800e-03	-4.463730e-03	
+0.000000e+00	4.000000e+00	1.249199e+00	9.219409e-01	-8.495455e-01	-6.778920e-05	-1.596813e-03	-4.463725e-03	
+0.000000e+00	5.000000e+00	1.249199e+00	9.219409e-01	9.304545e-01	-6.778920e-05	-1.596813e-03	4.463725e-03	
+0.000000e+00	6.000000e+00	-2.498501e+00	-1.220059e+00	-8.495455e-01	-2.768667e-04	1.931697e-03	-4.338847e-03	
+0.000000e+00	7.000000e+00	-2.498501e+00	-1.220059e+00	9.304545e-01	-2.768667e-04	1.931697e-03	4.338847e-03	
+0.000000e+00	8.000000e+00	2.498499e+00	-1.220059e+00	9.304545e-01	2.768536e-04	1.931698e-03	4.338824e-03	
+0.000000e+00	9.000000e+00	2.498499e+00	-1.220059e+00	-8.495455e-01	2.768536e-04	1.931698e-03	-4.338824e-03	
+0.000000e+00	1.000000e+01	-4.637701e+00	-3.367591e-01	4.045455e-02	4.608382e-04	-6.908445e-03	0.000000e+00	
+0.000000e+00	1.100000e+01	-3.747701e+00	9.219409e-01	9.304545e-01	3.809011e-03	6.760498e-04	4.764044e-03	
+0.000000e+00	1.200000e+01	-3.747701e+00	9.219409e-01	-8.495455e-01	3.809011e-03	6.760498e-04	-4.764044e-03	
+0.000000e+00	1.300000e+01	4.637703e+00	-3.367591e-01	4.045455e-02	-4.606365e-04	-6.908212e-03	0.000000e+00	
+0.000000e+00	1.400000e+01	3.747703e+00	9.219409e-01	-8.495455e-01	-3.808998e-03	6.760474e-04	-4.764022e-03	
+0.000000e+00	1.500000e+01	3.747703e+00	9.219409e-01	9.304545e-01	-3.808998e-03	6.760474e-04	4.764022e-03	
+1.000000e+00	0.000000e+00	-7.270000e-07	-5.907591e-01	4.045455e-02	-3.640000e-08	-1.031192e-02	0.000000e+00	
+1.000000e+00	1.000000e+00	-1.249201e+00	2.926409e-01	4.045455e-02	7.378399e-04	1.014099e-02	-0.000000e+00	
+1.000000e+00	2.000000e+00	1.249199e+00	2.926409e-01	4.045455e-02	-7.381565e-04	1.014078e-02	0.000000e+00	
+1.000000e+00	3.000000e+00	-2.498501e+00	-5.907591e-01	4.045455e-02	6.907600e-03	-5.962070e-03	-0.000000e+00	
+1.000000e+00	4.000000e+00	2.498499e+00	-5.907591e-01	4.045455e-02	-6.909734e-03	-5.963019e-03	-0.000000e+00	
+1.000000e+00	5.000000e+00	-3.747701e+00	2.926409e-01	4.045455e-02	8.283294e-03	4.302446e-03	0.000000e+00	
+1.000000e+00	6.000000e+00	3.747703e+00	2.926409e-01	4.045455e-02	-8.281037e-03	4.303371e-03	-0.000000e+00	
+
+
+Total Times
+===============
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+1.237000e+01	1.234000e+01	5.800000e+00	0.000000e+00	2.500000e-01	2.000000e-02	5.520000e+00	5.420000e+00	5.420000e+00	0.000000e+00	1.000000e-01	6.550000e+00	0.000000e+00	2.000000e-02	1.000000e-02	6.420000e+00	0.000000e+00	6.420000e+00	6.420000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+1.257000e+01	1.255000e+01	5.830000e+00	0.000000e+00	2.500000e-01	2.000000e-02	5.560000e+00	5.440000e+00	5.440000e+00	0.000000e+00	1.200000e-01	6.710000e+00	0.000000e+00	2.000000e-02	1.000000e-02	6.570000e+00	0.000000e+00	6.560000e+00	6.560000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-39.9767398336
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-3.997674e+01	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	3.389954e+00	2.500000e+00	4.280000e+00	0.000000e+00	-2.943272e-03	4.165894e-03	
+0.000000e+00	1.000000e+00	3.389954e+00	2.500000e+00	2.500000e+00	0.000000e+00	-2.943272e-03	-4.165894e-03	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+1.000000e+00	0.000000e+00	3.389954e+00	3.129300e+00	3.390000e+00	-4.000000e-10	-6.461500e-06	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,121 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389953664	2.500000000	4.280000000	0.0000000000	-0.0029432715	0.0041658943
+0	1	3.389953664	2.500000000	2.500000000	0.0000000000	-0.0029432715	-0.0041658943
+0	2	2.500000000	3.758650838	3.390000000	-0.0041531263	0.0029465021	-0.0000000000
+0	3	4.279907327	3.758650838	3.390000000	0.0041531267	0.0029465024	0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	-0.0000000004	-0.0000064615	-0.0000000000
+MeanForce:	0.00407846077208
+0	0	3.389953664	2.500000000	4.280000000	0.0000000000	-0.0029432718	0.0041658948
+0	1	3.389953664	2.500000000	2.500000000	0.0000000000	-0.0029432718	-0.0041658948
+0	2	2.500000000	3.758650838	3.390000000	-0.0041531268	0.0029465024	0.0000000000
+0	3	4.279907327	3.758650838	3.390000000	0.0041531272	0.0029465027	0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	-0.0000000004	-0.0000064615	-0.0000000000
+MeanForce:	0.00407846123722
+0	0	3.389953664	2.500000000	4.280000000	0.0001567283	-0.0020681492	0.0033333115
+0	1	3.389953664	2.500000000	2.500000000	0.0001973616	-0.0013710173	-0.0021776475
+0	2	2.500000000	3.758650838	3.390000000	-0.0047406423	0.0035245941	0.0001061304
+0	3	4.279907327	3.758650838	3.390000000	0.0074756366	0.0052038149	0.0000649787
+1	0	3.389953664	3.129300000	3.390000000	-0.0030890841	-0.0052892425	-0.0013267731
+MeanForce:	0.00555821104705
+0	0	3.389953664	2.500000000	4.280000000	-0.0004647582	-0.0027128993	0.0038459091
+0	1	3.389953664	2.500000000	2.500000000	-0.0007437379	-0.0029408322	-0.0045593917
+0	2	2.500000000	3.758650838	3.390000000	-0.0043063593	0.0024231101	-0.0003336304
+0	3	4.279907327	3.758650838	3.390000000	0.0042707030	0.0032524989	-0.0000571621
+1	0	3.389953664	3.129300000	3.390000000	0.0012441524	-0.0000218776	0.0011042751
+MeanForce:	0.00443807130858
+0	0	3.389953664	2.500000000	4.280000000	-0.0000149295	-0.0040553624	0.0052490339
+0	1	3.389953664	2.500000000	2.500000000	0.0000511824	-0.0032644148	-0.0036641521
+0	2	2.500000000	3.758650838	3.390000000	-0.0036831603	0.0017690818	0.0002674258
+0	3	4.279907327	3.758650838	3.390000000	0.0038950623	0.0018923748	0.0002018715
+1	0	3.389953664	3.129300000	3.390000000	-0.0002481549	0.0036583206	-0.0020541791
+MeanForce:	0.00483471461086
+0	0	3.389953664	2.500000000	4.280000000	0.0002633580	-0.0034071399	0.0048504324
+0	1	3.389953664	2.500000000	2.500000000	0.0000095747	-0.0048198449	-0.0069282837
+0	2	2.500000000	3.758650838	3.390000000	-0.0045927619	0.0031388693	-0.0001666771
+0	3	4.279907327	3.758650838	3.390000000	0.0055595353	0.0036289155	0.0000876642
+1	0	3.389953664	3.129300000	3.390000000	-0.0012397061	0.0014592000	0.0021568641
+MeanForce:	0.00589249242064
+0	0	3.389953664	2.500000000	4.280000000	0.0002760898	-0.0008715245	0.0009401209
+0	1	3.389953664	2.500000000	2.500000000	0.0001353471	-0.0040236577	-0.0057817634
+0	2	2.500000000	3.758650838	3.390000000	-0.0024255214	0.0017535056	-0.0002655280
+0	3	4.279907327	3.758650838	3.390000000	0.0046960963	0.0030655595	-0.0001213373
+1	0	3.389953664	3.129300000	3.390000000	-0.0026820119	0.0000761171	0.0052285079
+MeanForce:	0.00456952186416
+0	0	3.389953664	2.500000000	4.280000000	-0.0005139238	-0.0028360869	0.0036070895
+0	1	3.389953664	2.500000000	2.500000000	0.0000008678	-0.0038962938	-0.0045678962
+0	2	2.500000000	3.758650838	3.390000000	-0.0044342837	0.0033263855	0.0005268747
+0	3	4.279907327	3.758650838	3.390000000	0.0043158799	0.0036063573	0.0000099882
+1	0	3.389953664	3.129300000	3.390000000	0.0006314597	-0.0002003622	0.0004239437
+MeanForce:	0.00452003287639
+0	0	3.389953664	2.500000000	4.280000000	0.0004615600	-0.0034621401	0.0042284199
+0	1	3.389953664	2.500000000	2.500000000	-0.0004319248	-0.0029065885	-0.0033025868
+0	2	2.500000000	3.758650838	3.390000000	-0.0042209033	0.0033020049	-0.0003755228
+0	3	4.279907327	3.758650838	3.390000000	0.0040676669	0.0031736528	0.0005185601
+1	0	3.389953664	3.129300000	3.390000000	0.0001236012	-0.0001069291	-0.0010688704
+MeanForce:	0.00430875589457
+0	0	3.389953664	2.500000000	4.280000000	0.0000209901	-0.0040181158	0.0045493226
+0	1	3.389953664	2.500000000	2.500000000	0.0003252435	-0.0033952135	-0.0046362661
+0	2	2.500000000	3.758650838	3.390000000	-0.0024618334	0.0019317895	-0.0003263800
+0	3	4.279907327	3.758650838	3.390000000	0.0051549548	0.0035924717	-0.0006371837
+1	0	3.389953664	3.129300000	3.390000000	-0.0030393550	0.0018890681	0.0010505072
+MeanForce:	0.00500336285598
+0	0	3.389953664	2.500000000	4.280000000	-0.0002150492	-0.0020959739	0.0023790177
+0	1	3.389953664	2.500000000	2.500000000	-0.0001092535	-0.0032107962	-0.0046726125
+0	2	2.500000000	3.758650838	3.390000000	-0.0071991246	0.0048674318	-0.0003127438
+0	3	4.279907327	3.758650838	3.390000000	0.0030173464	0.0021449245	-0.0004123658
+1	0	3.389953664	3.129300000	3.390000000	0.0045060809	-0.0017055862	0.0030187044
+MeanForce:	0.00539095293945
+0	0	3.389953664	2.500000000	4.280000000	-0.0001617062	-0.0038177801	0.0049907503
+0	1	3.389953664	2.500000000	2.500000000	-0.0002057020	-0.0044867132	-0.0061033297
+0	2	2.500000000	3.758650838	3.390000000	-0.0035644029	0.0023700620	-0.0001042967
+0	3	4.279907327	3.758650838	3.390000000	0.0006972537	0.0005980221	-0.0000605615
+1	0	3.389953664	3.129300000	3.390000000	0.0032345574	0.0053364092	0.0012774377
+MeanForce:	0.00508706509524
+0	0	3.389953664	2.500000000	4.280000000	0.0004668856	-0.0031752108	0.0044878359
+0	1	3.389953664	2.500000000	2.500000000	0.0007402702	-0.0029479376	-0.0037772420
+0	2	2.500000000	3.758650838	3.390000000	-0.0040036707	0.0034701084	0.0003326651
+0	3	4.279907327	3.758650838	3.390000000	0.0040366580	0.0026399669	0.0000567859
+1	0	3.389953664	3.129300000	3.390000000	-0.0012401431	0.0000130731	-0.0011000448
+MeanForce:	0.00443112488525
+0	0	3.389953664	2.500000000	4.280000000	0.0000149595	-0.0018187289	0.0030542005
+0	1	3.389953664	2.500000000	2.500000000	-0.0000510006	-0.0026261994	-0.0046770944
+0	2	2.500000000	3.758650838	3.390000000	-0.0046147622	0.0041277996	-0.0002720390
+0	3	4.279907327	3.758650838	3.390000000	0.0044086496	0.0040066477	-0.0002055433
+1	0	3.389953664	3.129300000	3.390000000	0.0002421536	-0.0036895190	0.0021004762
+MeanForce:	0.00506594035508
+0	0	3.389953664	2.500000000	4.280000000	-0.0002623366	-0.0024782115	0.0034781064
+0	1	3.389953664	2.500000000	2.500000000	-0.0000065565	-0.0010081155	-0.0013210336
+0	2	2.500000000	3.758650838	3.390000000	-0.0037126599	0.0027543419	0.0001670330
+0	3	4.279907327	3.758650838	3.390000000	0.0027334560	0.0022514007	-0.0000881235
+1	0	3.389953664	3.129300000	3.390000000	0.0012480971	-0.0015194156	-0.0022359824
+MeanForce:	0.00341725226171
+0	0	3.389953664	2.500000000	4.280000000	-0.0002853414	-0.0049349594	0.0072946154
+0	1	3.389953664	2.500000000	2.500000000	-0.0001311692	-0.0018372797	-0.0025186507
+0	2	2.500000000	3.758650838	3.390000000	-0.0058512747	0.0041188018	0.0002715581
+0	3	4.279907327	3.758650838	3.390000000	0.0036115140	0.0028270270	0.0001207132
+1	0	3.389953664	3.129300000	3.390000000	0.0026562713	-0.0001735897	-0.0051682360
+MeanForce:	0.00589884707892
+0	0	3.389953664	2.500000000	4.280000000	0.0005154174	-0.0030501757	0.0047255636
+0	1	3.389953664	2.500000000	2.500000000	-0.0000020317	-0.0019889245	-0.0037590276
+0	2	2.500000000	3.758650838	3.390000000	-0.0038713703	0.0025650328	-0.0005256898
+0	3	4.279907327	3.758650838	3.390000000	0.0039898595	0.0022867362	-0.0000103542
+1	0	3.389953664	3.129300000	3.390000000	-0.0006318750	0.0001873312	-0.0004304920
+MeanForce:	0.00399207986788
+0	0	3.389953664	2.500000000	4.280000000	-0.0004616775	-0.0024243984	0.0041014776
+0	1	3.389953664	2.500000000	2.500000000	0.0004342783	-0.0029764715	-0.0050277992
+0	2	2.500000000	3.758650838	3.390000000	-0.0040848138	0.0025900923	0.0003763527
+0	3	4.279907327	3.758650838	3.390000000	0.0042402713	0.0027203570	-0.0005190005
+1	0	3.389953664	3.129300000	3.390000000	-0.0001280584	0.0000904206	0.0010689694
+MeanForce:	0.00432839661965
+0	0	3.389953664	2.500000000	4.280000000	-0.0000166709	-0.0018709568	0.0037817018
+0	1	3.389953664	2.500000000	2.500000000	-0.0003229100	-0.0024890090	-0.0036918102
+0	2	2.500000000	3.758650838	3.390000000	-0.0058139472	0.0039383424	0.0003341197
+0	3	4.279907327	3.758650838	3.390000000	0.0031473076	0.0022937373	0.0006339114
+1	0	3.389953664	3.129300000	3.390000000	0.0030062205	-0.0018721139	-0.0010579226
+MeanForce:	0.00467109888571
+0	0	3.389953664	2.500000000	4.280000000	0.0002203983	-0.0037668685	0.0059276790
+0	1	3.389953664	2.500000000	2.500000000	0.0001101604	-0.0026753658	-0.0036579832
+0	2	2.500000000	3.758650838	3.390000000	-0.0010132738	0.0009514629	0.0003003457
+0	3	4.279907327	3.758650838	3.390000000	0.0052769058	0.0037383519	0.0004171598
+1	0	3.389953664	3.129300000	3.390000000	-0.0045941907	0.0017524195	-0.0029872013
+MeanForce:	0.00504315376937
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment00/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	1.10	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.04	0.00	0.00	0.00	0.02	0.00	0.02	0.02	0.00	0.00	0.00	0.00	0.00	
+Wall	1.17	0.09	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.06	0.00	0.00	0.00	0.04	0.00	0.04	0.04	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-39.9767398341
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-3.997674e+01	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	1.000000e+00	3.389977e+00	3.758651e+00	4.280000e+00	-1.218400e-06	2.942377e-03	4.166006e-03	
+0.000000e+00	2.000000e+00	3.389977e+00	3.758651e+00	2.500000e+00	-1.218400e-06	2.942377e-03	-4.166006e-03	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+1.000000e+00	0.000000e+00	3.389977e+00	3.129351e+00	3.390000e+00	2.666300e-06	2.691600e-06	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,121 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	4.279931075	2.500000000	3.390000000	0.0041554983	-0.0029446206	0.0000000000
+0	1	3.389977412	3.758650838	4.280000000	-0.0000012184	0.0029423768	0.0041660062
+0	2	3.389977412	3.758650838	2.500000000	-0.0000012184	0.0029423768	-0.0041660062
+0	3	2.500000000	2.500033583	3.390000000	-0.0041557279	-0.0029428245	0.0000000000
+1	0	3.389977412	3.129350838	3.390000000	0.0000026663	0.0000026916	-0.0000000000
+MeanForce:	0.00407792474624
+0	0	4.279931075	2.500000000	3.390000000	0.0041554988	-0.0029446210	0.0000000000
+0	1	3.389977412	3.758650838	4.280000000	-0.0000012184	0.0029423771	0.0041660067
+0	2	3.389977412	3.758650838	2.500000000	-0.0000012184	0.0029423771	-0.0041660067
+0	3	2.500000000	2.500033583	3.390000000	-0.0041557284	-0.0029428249	0.0000000000
+1	0	3.389977412	3.129350838	3.390000000	0.0000026663	0.0000026916	-0.0000000000
+MeanForce:	0.00407792523452
+0	0	4.279931075	2.500000000	3.390000000	0.0043444027	-0.0030510304	-0.0000460536
+0	1	3.389977412	3.758650838	4.280000000	-0.0001366812	0.0041078348	0.0056397250
+0	2	3.389977412	3.758650838	2.500000000	-0.0006074432	0.0028862577	-0.0044788181
+0	3	2.500000000	2.500033583	3.390000000	-0.0050957307	-0.0030556661	-0.0005197858
+1	0	3.389977412	3.129350838	3.390000000	0.0014954524	-0.0008873959	-0.0005950676
+MeanForce:	0.00509049890888
+0	0	4.279931075	2.500000000	3.390000000	0.0030535495	-0.0025235115	-0.0002706606
+0	1	3.389977412	3.758650838	4.280000000	-0.0006897713	0.0020139568	0.0026554325
+0	2	3.389977412	3.758650838	2.500000000	-0.0002519082	0.0037312487	-0.0051807902
+0	3	2.500000000	2.500033583	3.390000000	-0.0069037688	-0.0045745522	0.0001750117
+1	0	3.389977412	3.129350838	3.390000000	0.0047918987	0.0013528581	0.0026210067
+MeanForce:	0.00553482248962
+0	0	4.279931075	2.500000000	3.390000000	0.0040830727	-0.0036386948	-0.0000643415
+0	1	3.389977412	3.758650838	4.280000000	-0.0003111500	0.0024361607	0.0033033846
+0	2	3.389977412	3.758650838	2.500000000	-0.0003484805	0.0033140815	-0.0047085341
+0	3	2.500000000	2.500033583	3.390000000	-0.0022110597	-0.0018452600	-0.0000978722
+1	0	3.389977412	3.129350838	3.390000000	-0.0012123825	-0.0002662874	0.0015673631
+MeanForce:	0.00404703661547
+0	0	4.279931075	2.500000000	3.390000000	0.0031942281	-0.0019460955	0.0004940717
+0	1	3.389977412	3.758650838	4.280000000	-0.0000180300	0.0044251344	0.0059426797
+0	2	3.389977412	3.758650838	2.500000000	-0.0001693778	0.0045931593	-0.0053288501
+0	3	2.500000000	2.500033583	3.390000000	-0.0032616227	-0.0018631250	0.0003443222
+1	0	3.389977412	3.129350838	3.390000000	0.0002548024	-0.0052090732	-0.0014522236
+MeanForce:	0.00548101712183
+0	0	4.279931075	2.500000000	3.390000000	0.0077963079	-0.0054205802	-0.0000036586
+0	1	3.389977412	3.758650838	4.280000000	0.0001017687	0.0026897526	0.0038147124
+0	2	3.389977412	3.758650838	2.500000000	0.0002597171	0.0032618199	-0.0044748217
+0	3	2.500000000	2.500033583	3.390000000	-0.0037617795	-0.0028248268	0.0001526926
+1	0	3.389977412	3.129350838	3.390000000	-0.0043960142	0.0022938344	0.0005110754
+MeanForce:	0.00587987613927
+0	0	4.279931075	2.500000000	3.390000000	0.0040481840	-0.0025387273	-0.0003537720
+0	1	3.389977412	3.758650838	4.280000000	0.0003552458	0.0022664835	0.0020830649
+0	2	3.389977412	3.758650838	2.500000000	0.0000721214	0.0047346219	-0.0065580596
+0	3	2.500000000	2.500033583	3.390000000	-0.0033995007	-0.0023827826	-0.0006395737
+1	0	3.389977412	3.129350838	3.390000000	-0.0010760505	-0.0020795954	0.0054683404
+MeanForce:	0.00522561039735
+0	0	4.279931075	2.500000000	3.390000000	0.0041591583	-0.0029696721	0.0000030964
+0	1	3.389977412	3.758650838	4.280000000	-0.0001225325	0.0035968092	0.0041359050
+0	2	3.389977412	3.758650838	2.500000000	-0.0000619976	0.0018103049	-0.0015569083
+0	3	2.500000000	2.500033583	3.390000000	-0.0040720513	-0.0027770739	0.0000623552
+1	0	3.389977412	3.129350838	3.390000000	0.0000974230	0.0003396320	-0.0026444483
+MeanForce:	0.00411575147167
+0	0	4.279931075	2.500000000	3.390000000	0.0038278415	-0.0033818440	0.0001418685
+0	1	3.389977412	3.758650838	4.280000000	0.0002192977	0.0038747670	0.0051308398
+0	2	3.389977412	3.758650838	2.500000000	-0.0000204468	0.0031980123	-0.0041292848
+0	3	2.500000000	2.500033583	3.390000000	-0.0052220037	-0.0045125367	-0.0000973137
+1	0	3.389977412	3.129350838	3.390000000	0.0011953112	0.0008216014	-0.0010461098
+MeanForce:	0.00509131548224
+0	0	4.279931075	2.500000000	3.390000000	0.0044613842	-0.0032981168	0.0006657318
+0	1	3.389977412	3.758650838	4.280000000	0.0003380963	0.0015162223	0.0026196160
+0	2	3.389977412	3.758650838	2.500000000	-0.0005115769	0.0023708475	-0.0033571557
+0	3	2.500000000	2.500033583	3.390000000	-0.0051982590	-0.0036959697	-0.0001890792
+1	0	3.389977412	3.129350838	3.390000000	0.0009103554	0.0031070167	0.0002608870
+MeanForce:	0.00448086362631
+0	0	4.279931075	2.500000000	3.390000000	0.0039655920	-0.0028376411	0.0000468186
+0	1	3.389977412	3.758650838	4.280000000	0.0001303199	0.0017630577	0.0026691443
+0	2	3.389977412	3.758650838	2.500000000	0.0006028581	0.0030000806	-0.0038563849
+0	3	2.500000000	2.500033583	3.390000000	-0.0032151883	-0.0028249918	0.0005162826
+1	0	3.389977412	3.129350838	3.390000000	-0.0014835817	0.0008994946	0.0006241393
+MeanForce:	0.00383115724708
+0	0	4.279931075	2.500000000	3.390000000	0.0052502375	-0.0033546379	0.0002722412
+0	1	3.389977412	3.758650838	4.280000000	0.0006994572	0.0038607258	0.0056616274
+0	2	3.389977412	3.758650838	2.500000000	0.0002448590	0.0021485037	-0.0031434246
+0	3	2.500000000	2.500033583	3.390000000	-0.0013277381	-0.0012427022	-0.0001745796
+1	0	3.389977412	3.129350838	3.390000000	-0.0048668156	-0.0014118893	-0.0026158645
+MeanForce:	0.00489396240823
+0	0	4.279931075	2.500000000	3.390000000	0.0042273839	-0.0022527419	0.0000631438
+0	1	3.389977412	3.758650838	4.280000000	0.0003115948	0.0034429731	0.0050212445
+0	2	3.389977412	3.758650838	2.500000000	0.0003453161	0.0025680261	-0.0036213692
+0	3	2.500000000	2.500033583	3.390000000	-0.0060718635	-0.0040182803	0.0001006106
+1	0	3.389977412	3.129350838	3.390000000	0.0011875687	0.0002600230	-0.0015636296
+MeanForce:	0.00492042081446
+0	0	4.279931075	2.500000000	3.390000000	0.0051019087	-0.0039381310	-0.0005035725
+0	1	3.389977412	3.758650838	4.280000000	0.0000142417	0.0014276153	0.0023368390
+0	2	3.389977412	3.758650838	2.500000000	0.0001647878	0.0012889180	-0.0029828840
+0	3	2.500000000	2.500033583	3.390000000	-0.0050373996	-0.0040209292	-0.0003514439
+1	0	3.389977412	3.129350838	3.390000000	-0.0002435385	0.0052425270	0.0015010615
+MeanForce:	0.00487406922734
+0	0	4.279931075	2.500000000	3.390000000	0.0003652370	-0.0003579995	0.0000036880
+0	1	3.389977412	3.758650838	4.280000000	-0.0001067830	0.0031966655	0.0045173977
+0	2	3.389977412	3.758650838	2.500000000	-0.0002623345	0.0026253274	-0.0038592399
+0	3	2.500000000	2.500033583	3.390000000	-0.0045505162	-0.0030585485	-0.0001534456
+1	0	3.389977412	3.129350838	3.390000000	0.0045543967	-0.0024054449	-0.0005084002
+MeanForce:	0.00427641715712
+0	0	4.279931075	2.500000000	3.390000000	0.0042699101	-0.0033584820	0.0003575535
+0	1	3.389977412	3.758650838	4.280000000	-0.0003626288	0.0035872685	0.0062333853
+0	2	3.389977412	3.758650838	2.500000000	-0.0000700768	0.0010902902	-0.0016884717
+0	3	2.500000000	2.500033583	3.390000000	-0.0049108814	-0.0035061248	0.0006473271
+1	0	3.389977412	3.129350838	3.390000000	0.0010736769	0.0021870481	-0.0055497942
+MeanForce:	0.00535721414943
+0	0	4.279931075	2.500000000	3.390000000	0.0041522840	-0.0029209271	-0.0000018686
+0	1	3.389977412	3.758650838	4.280000000	0.0001196220	0.0022902215	0.0041901891
+0	2	3.389977412	3.758650838	2.500000000	0.0000607726	0.0040326094	-0.0067308789
+0	3	2.500000000	2.500033583	3.390000000	-0.0042401346	-0.0031101062	-0.0000619770
+1	0	3.389977412	3.129350838	3.390000000	-0.0000925440	-0.0002917976	0.0026045355
+MeanForce:	0.00511628835338
+0	0	4.279931075	2.500000000	3.390000000	0.0044862365	-0.0025089762	-0.0001420980
+0	1	3.389977412	3.758650838	4.280000000	-0.0002224848	0.0020007189	0.0031898348
+0	2	3.389977412	3.758650838	2.500000000	0.0000175759	0.0026860675	-0.0042027960
+0	3	2.500000000	2.500033583	3.390000000	-0.0030637741	-0.0013626548	0.0000985235
+1	0	3.389977412	3.129350838	3.390000000	-0.0012175535	-0.0008151555	0.0010565358
+MeanForce:	0.0038125856326
+0	0	4.279931075	2.500000000	3.390000000	0.0038505269	-0.0025911312	-0.0006621881
+0	1	3.389977412	3.758650838	4.280000000	-0.0003415139	0.0043522158	0.0056815787
+0	2	3.389977412	3.758650838	2.500000000	0.0005137051	0.0035083981	-0.0049679242
+0	3	2.500000000	2.500033583	3.390000000	-0.0030983107	-0.0021804935	0.0001879456
+1	0	3.389977412	3.129350838	3.390000000	-0.0009244074	-0.0030889892	-0.0002394121
+MeanForce:	0.00499667298065
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment01/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	1.14	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.04	0.00	0.00	0.00	0.02	0.00	0.02	0.02	0.00	0.00	0.00	0.00	0.00	
+Wall	1.34	0.10	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.07	0.00	0.00	0.01	0.03	0.00	0.03	0.03	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-39.9767398341
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-3.997674e+01	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	3.389954e+00	3.758651e+00	2.500000e+00	1.218400e-06	2.942377e-03	-4.166006e-03	
+0.000000e+00	1.000000e+00	3.389954e+00	3.758651e+00	4.280000e+00	1.218400e-06	2.942377e-03	4.166006e-03	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+1.000000e+00	0.000000e+00	3.389954e+00	3.129351e+00	3.390000e+00	-2.666300e-06	2.691600e-06	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,121 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389953664	3.758650838	2.500000000	0.0000012184	0.0029423768	-0.0041660062
+0	1	3.389953664	3.758650838	4.280000000	0.0000012184	0.0029423768	0.0041660062
+0	2	4.279931075	2.500033583	3.390000000	0.0041557279	-0.0029428245	0.0000000000
+0	3	2.500000000	2.500000000	3.390000000	-0.0041554983	-0.0029446206	0.0000000000
+1	0	3.389953664	3.129350838	3.390000000	-0.0000026663	0.0000026916	-0.0000000000
+MeanForce:	0.00407792474624
+0	0	3.389953664	3.758650838	2.500000000	0.0000012184	0.0029423771	-0.0041660067
+0	1	3.389953664	3.758650838	4.280000000	0.0000012184	0.0029423771	0.0041660067
+0	2	4.279931075	2.500033583	3.390000000	0.0041557284	-0.0029428249	0.0000000000
+0	3	2.500000000	2.500000000	3.390000000	-0.0041554988	-0.0029446210	0.0000000000
+1	0	3.389953664	3.129350838	3.390000000	-0.0000026663	0.0000026916	-0.0000000000
+MeanForce:	0.00407792523452
+0	0	3.389953664	3.758650838	2.500000000	0.0001528977	0.0038801947	-0.0064951579
+0	1	3.389953664	3.758650838	4.280000000	0.0000453113	0.0026581653	0.0045406175
+0	2	4.279931075	2.500033583	3.390000000	0.0033648671	-0.0024301382	-0.0001605446
+0	3	2.500000000	2.500000000	3.390000000	-0.0049706088	-0.0037071045	-0.0000554793
+1	0	3.389953664	3.129350838	3.390000000	0.0014075326	-0.0004011173	0.0021705644
+MeanForce:	0.00516035826594
+0	0	3.389953664	3.758650838	2.500000000	-0.0006770373	0.0035310579	-0.0051895333
+0	1	3.389953664	3.758650838	4.280000000	0.0000260726	0.0029773380	0.0045757380
+0	2	4.279931075	2.500033583	3.390000000	0.0049658662	-0.0036268108	0.0004362018
+0	3	2.500000000	2.500000000	3.390000000	-0.0033692058	-0.0020406284	-0.0002647896
+1	0	3.389953664	3.129350838	3.390000000	-0.0009456956	-0.0008409567	0.0004423832
+MeanForce:	0.00464514537258
+0	0	3.389953664	3.758650838	2.500000000	0.0000829948	0.0017402424	-0.0026163762
+0	1	3.389953664	3.758650838	4.280000000	0.0005735233	0.0018826782	0.0035473304
+0	2	4.279931075	2.500033583	3.390000000	0.0052823519	-0.0035072234	0.0006156190
+0	3	2.500000000	2.500000000	3.390000000	-0.0050510875	-0.0038141030	0.0001220606
+1	0	3.389953664	3.129350838	3.390000000	-0.0008877825	0.0036984058	-0.0016686339
+MeanForce:	0.00481089802216
+0	0	3.389953664	3.758650838	2.500000000	0.0001664797	0.0042935275	-0.0060269944
+0	1	3.389953664	3.758650838	4.280000000	0.0006464421	0.0026096876	0.0027663976
+0	2	4.279931075	2.500033583	3.390000000	0.0047852114	-0.0029919887	-0.0002000234
+0	3	2.500000000	2.500000000	3.390000000	-0.0028952484	-0.0022314721	-0.0006812061
+1	0	3.389953664	3.129350838	3.390000000	-0.0027028848	-0.0016797542	0.0041418263
+MeanForce:	0.00516962387461
+0	0	3.389953664	3.758650838	2.500000000	-0.0000153963	0.0031510206	-0.0043453592
+0	1	3.389953664	3.758650838	4.280000000	-0.0000630291	0.0035416773	0.0047370733
+0	2	4.279931075	2.500033583	3.390000000	0.0061606940	-0.0044831475	-0.0001049122
+0	3	2.500000000	2.500000000	3.390000000	-0.0063247343	-0.0045435415	-0.0000571562
+1	0	3.389953664	3.129350838	3.390000000	0.0002424658	0.0023339910	-0.0002296457
+MeanForce:	0.00580962223879
+0	0	3.389953664	3.758650838	2.500000000	0.0001786579	0.0018606238	-0.0026605707
+0	1	3.389953664	3.758650838	4.280000000	0.0003799686	0.0045803440	0.0066456214
+0	2	4.279931075	2.500033583	3.390000000	0.0048954957	-0.0037207648	0.0001648765
+0	3	2.500000000	2.500000000	3.390000000	-0.0025092002	-0.0024207087	-0.0000303705
+1	0	3.389953664	3.129350838	3.390000000	-0.0029449221	-0.0002994943	-0.0041195568
+MeanForce:	0.00520845501225
+0	0	3.389953664	3.758650838	2.500000000	-0.0003223867	0.0039595059	-0.0046053213
+0	1	3.389953664	3.758650838	4.280000000	0.0000137003	0.0035462406	0.0045373765
+0	2	4.279931075	2.500033583	3.390000000	0.0019338787	-0.0018858609	0.0004202234
+0	3	2.500000000	2.500000000	3.390000000	-0.0051177080	-0.0039253040	0.0000906132
+1	0	3.389953664	3.129350838	3.390000000	0.0034925157	-0.0016945815	-0.0004428917
+MeanForce:	0.00498638421567
+0	0	3.389953664	3.758650838	2.500000000	0.0000867713	0.0027829122	-0.0042906535
+0	1	3.389953664	3.758650838	4.280000000	-0.0001022270	0.0010592857	0.0016401973
+0	2	4.279931075	2.500033583	3.390000000	0.0054715025	-0.0046820596	-0.0002007875
+0	3	2.500000000	2.500000000	3.390000000	-0.0036700456	-0.0033893416	-0.0000088840
+1	0	3.389953664	3.129350838	3.390000000	-0.0017860012	0.0042292033	0.0028601277
+MeanForce:	0.00493575590012
+0	0	3.389953664	3.758650838	2.500000000	-0.0005034452	0.0016229760	-0.0030475517
+0	1	3.389953664	3.758650838	4.280000000	-0.0000917932	0.0024024772	0.0033959118
+0	2	4.279931075	2.500033583	3.390000000	0.0027682392	-0.0023594684	-0.0001710319
+0	3	2.500000000	2.500000000	3.390000000	-0.0060847113	-0.0042839771	-0.0005933502
+1	0	3.389953664	3.129350838	3.390000000	0.0039117106	0.0026179924	0.0004160220
+MeanForce:	0.00469638109872
+0	0	3.389953664	3.758650838	2.500000000	-0.0001495086	0.0019702933	-0.0018015036
+0	1	3.389953664	3.758650838	4.280000000	-0.0000432750	0.0032288998	0.0037880413
+0	2	4.279931075	2.500033583	3.390000000	0.0049430748	-0.0034527870	0.0001629273
+0	3	2.500000000	2.500000000	3.390000000	-0.0033309276	-0.0021777893	0.0000541408
+1	0	3.389953664	3.129350838	3.390000000	-0.0014193636	0.0004313832	-0.0022036058
+MeanForce:	0.00406395922539
+0	0	3.389953664	3.758650838	2.500000000	0.0006761965	0.0023462012	-0.0031346064
+0	1	3.389953664	3.758650838	4.280000000	-0.0000239677	0.0029072501	0.0037555547
+0	2	4.279931075	2.500033583	3.390000000	0.0033398611	-0.0022532054	-0.0004363394
+0	3	2.500000000	2.500000000	3.390000000	-0.0049335713	-0.0038445385	0.0002659300
+1	0	3.389953664	3.129350838	3.390000000	0.0009414815	0.0008442925	-0.0004505389
+MeanForce:	0.00407558820533
+0	0	3.389953664	3.758650838	2.500000000	-0.0000845215	0.0041218860	-0.0056815540
+0	1	3.389953664	3.758650838	4.280000000	-0.0005749340	0.0040049243	0.0047830313
+0	2	4.279931075	2.500033583	3.390000000	0.0030165852	-0.0023679130	-0.0006059871
+0	3	2.500000000	2.500000000	3.390000000	-0.0032512743	-0.0020736722	-0.0001187426
+1	0	3.389953664	3.129350838	3.390000000	0.0008941447	-0.0036852251	0.0016232525
+MeanForce:	0.00503002776985
+0	0	3.389953664	3.758650838	2.500000000	-0.0001569500	0.0015566994	-0.0022563722
+0	1	3.389953664	3.758650838	4.280000000	-0.0006500405	0.0032650072	0.0055660661
+0	2	4.279931075	2.500033583	3.390000000	0.0035313438	-0.0028944984	0.0001999726
+0	3	2.500000000	2.500000000	3.390000000	-0.0054025265	-0.0036481003	0.0006915934
+1	0	3.389953664	3.129350838	3.390000000	0.0026781732	0.0017208920	-0.0042012599
+MeanForce:	0.00512568134085
+0	0	3.389953664	3.758650838	2.500000000	0.0000178403	0.0027337307	-0.0039866734
+0	1	3.389953664	3.758650838	4.280000000	0.0000655548	0.0023398763	0.0035912551
+0	2	4.279931075	2.500033583	3.390000000	0.0021055906	-0.0013736300	0.0001039052
+0	3	2.500000000	2.500000000	3.390000000	-0.0019337740	-0.0013106954	0.0000563264
+1	0	3.389953664	3.129350838	3.390000000	-0.0002552117	-0.0023892816	0.0002351867
+MeanForce:	0.00327761162319
+0	0	3.389953664	3.758650838	2.500000000	-0.0001809270	0.0040052480	-0.0056449761
+0	1	3.389953664	3.758650838	4.280000000	-0.0003677336	0.0012563986	0.0016278980
+0	2	4.279931075	2.500033583	3.390000000	0.0034043040	-0.0021603669	-0.0001634289
+0	3	2.500000000	2.500000000	3.390000000	-0.0057880379	-0.0034503093	0.0000296130
+1	0	3.389953664	3.129350838	3.390000000	0.0029323946	0.0003490296	0.0041508940
+MeanForce:	0.00497615404091
+0	0	3.389953664	3.758650838	2.500000000	0.0003203470	0.0019282280	-0.0037247175
+0	1	3.389953664	3.758650838	4.280000000	-0.0000126913	0.0023371085	0.0037910073
+0	2	4.279931075	2.500033583	3.390000000	0.0063362992	-0.0039629948	-0.0004283939
+0	3	2.500000000	2.500000000	3.390000000	-0.0031782485	-0.0019535539	-0.0000890391
+1	0	3.389953664	3.129350838	3.390000000	-0.0034657065	0.0016512122	0.0004511431
+MeanForce:	0.00474857630351
+0	0	3.389953664	3.758650838	2.500000000	-0.0000847262	0.0031040284	-0.0040472175
+0	1	3.389953664	3.758650838	4.280000000	0.0001047374	0.0047742192	0.0066087009
+0	2	4.279931075	2.500033583	3.390000000	0.0028002462	-0.0011911345	0.0001942941
+0	3	2.500000000	2.500000000	3.390000000	-0.0046495953	-0.0025047491	0.0000078243
+1	0	3.389953664	3.129350838	3.390000000	0.0018293380	-0.0041823640	-0.0027636018
+MeanForce:	0.00538431116411
+0	0	3.389953664	3.758650838	2.500000000	0.0005146407	0.0042602050	-0.0052714644
+0	1	3.389953664	3.758650838	4.280000000	0.0000963117	0.0034770088	0.0049287853
+0	2	4.279931075	2.500033583	3.390000000	0.0055361831	-0.0035126458	0.0001734259
+0	3	2.500000000	2.500000000	3.390000000	-0.0021769613	-0.0015693669	0.0005809127
+1	0	3.389953664	3.129350838	3.390000000	-0.0039701742	-0.0026552011	-0.0004116595
+MeanForce:	0.00538567630278
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment02/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	1.11	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.04	0.00	0.00	0.00	0.02	0.00	0.01	0.01	0.00	0.00	0.00	0.00	0.00	
+Wall	1.18	0.07	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.05	0.00	0.00	0.00	0.03	0.00	0.02	0.02	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-39.9767398341
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-3.997674e+01	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	1.000000e+00	3.389954e+00	2.500000e+00	2.500000e+00	1.218400e-06	-2.942377e-03	-4.166006e-03	
+0.000000e+00	2.000000e+00	3.389954e+00	2.500000e+00	4.280000e+00	1.218400e-06	-2.942377e-03	4.166006e-03	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+1.000000e+00	0.000000e+00	3.389954e+00	3.129300e+00	3.390000e+00	-2.666100e-06	-2.691900e-06	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,121 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	4.279931075	3.758617254	3.390000000	0.0041557278	0.0029428245	0.0000000000
+0	1	3.389953664	2.500000000	2.500000000	0.0000012184	-0.0029423768	-0.0041660062
+0	2	3.389953664	2.500000000	4.280000000	0.0000012184	-0.0029423768	0.0041660062
+0	3	2.500000000	3.758650838	3.390000000	-0.0041554986	0.0029446209	0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	-0.0000026661	-0.0000026919	-0.0000000000
+MeanForce:	0.00407792482804
+0	0	4.279931075	3.758617254	3.390000000	0.0041557283	0.0029428249	-0.0000000000
+0	1	3.389953664	2.500000000	2.500000000	0.0000012184	-0.0029423771	-0.0041660067
+0	2	3.389953664	2.500000000	4.280000000	0.0000012184	-0.0029423771	0.0041660067
+0	3	2.500000000	3.758650838	3.390000000	-0.0041554991	0.0029446213	0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	-0.0000026661	-0.0000026919	-0.0000000000
+MeanForce:	0.00407792531632
+0	0	4.279931075	3.758617254	3.390000000	0.0032630734	0.0025255414	-0.0001478475
+0	1	3.389953664	2.500000000	2.500000000	-0.0002584299	-0.0042319998	-0.0063055955
+0	2	3.389953664	2.500000000	4.280000000	-0.0005693066	-0.0013588310	0.0022606909
+0	3	2.500000000	3.758650838	3.390000000	-0.0052821247	0.0033657904	0.0001734974
+1	0	3.389953664	3.129300000	3.390000000	0.0028467878	-0.0003005010	0.0040192547
+MeanForce:	0.00512519660429
+0	0	4.279931075	3.758617254	3.390000000	0.0024792357	0.0018236661	0.0003891366
+0	1	3.389953664	2.500000000	2.500000000	-0.0006980627	-0.0026253610	-0.0037102970
+0	2	3.389953664	2.500000000	4.280000000	-0.0001787431	-0.0041880864	0.0061826996
+0	3	2.500000000	3.758650838	3.390000000	-0.0062843073	0.0038912455	-0.0001323251
+1	0	3.389953664	3.129300000	3.390000000	0.0046818774	0.0010985357	-0.0027292140
+MeanForce:	0.00561853864018
+0	0	4.279931075	3.758617254	3.390000000	0.0038211056	0.0027345549	-0.0006656754
+0	1	3.389953664	2.500000000	2.500000000	-0.0000730966	-0.0038433693	-0.0059433675
+0	2	3.389953664	2.500000000	4.280000000	0.0000216914	-0.0026903340	0.0028846774
+0	3	2.500000000	3.758650838	3.390000000	-0.0050781857	0.0035876200	-0.0007653885
+1	0	3.389953664	3.129300000	3.390000000	0.0013084853	0.0002115284	0.0044897540
+MeanForce:	0.00534286964915
+0	0	4.279931075	3.758617254	3.390000000	0.0045986599	0.0034499934	-0.0001946949
+0	1	3.389953664	2.500000000	2.500000000	0.0001699046	-0.0040570939	-0.0057367800
+0	2	3.389953664	2.500000000	4.280000000	-0.0002193363	-0.0046352765	0.0065523348
+0	3	2.500000000	3.758650838	3.390000000	-0.0029763958	0.0022676521	0.0001911616
+1	0	3.389953664	3.129300000	3.390000000	-0.0015728325	0.0029747249	-0.0008120216
+MeanForce:	0.00560361093747
+0	0	4.279931075	3.758617254	3.390000000	0.0047440256	0.0030498470	0.0003865421
+0	1	3.389953664	2.500000000	2.500000000	0.0001692945	-0.0044328339	-0.0059812113
+0	2	3.389953664	2.500000000	4.280000000	0.0006057541	-0.0028524030	0.0040808808
+0	3	2.500000000	3.758650838	3.390000000	-0.0047470199	0.0036001766	-0.0000536959
+1	0	3.389953664	3.129300000	3.390000000	-0.0007720543	0.0006352134	0.0015674844
+MeanForce:	0.00518652592666
+0	0	4.279931075	3.758617254	3.390000000	0.0048648821	0.0040915659	-0.0000963021
+0	1	3.389953664	2.500000000	2.500000000	0.0001450209	-0.0018282953	-0.0026753321
+0	2	3.389953664	2.500000000	4.280000000	-0.0002387735	-0.0025984163	0.0039584111
+0	3	2.500000000	3.758650838	3.390000000	-0.0067450048	0.0053603454	0.0002926071
+1	0	3.389953664	3.129300000	3.390000000	0.0019738753	-0.0050251996	-0.0014793841
+MeanForce:	0.00571213910635
+0	0	4.279931075	3.758617254	3.390000000	0.0067392684	0.0040692379	-0.0001303067
+0	1	3.389953664	2.500000000	2.500000000	0.0001667300	-0.0026893812	-0.0039971739
+0	2	3.389953664	2.500000000	4.280000000	-0.0000548309	-0.0030464156	0.0044653693
+0	3	2.500000000	3.758650838	3.390000000	-0.0046564294	0.0026828690	0.0000925396
+1	0	3.389953664	3.129300000	3.390000000	-0.0021947380	-0.0010163101	-0.0004304283
+MeanForce:	0.00518629264884
+0	0	4.279931075	3.758617254	3.390000000	0.0030611925	0.0020385348	-0.0000278828
+0	1	3.389953664	2.500000000	2.500000000	0.0000366781	-0.0039719237	-0.0041478533
+0	2	3.389953664	2.500000000	4.280000000	-0.0002705607	-0.0040476764	0.0045044202
+0	3	2.500000000	3.758650838	3.390000000	-0.0043455883	0.0027804785	0.0002783553
+1	0	3.389953664	3.129300000	3.390000000	0.0015182784	0.0032005868	-0.0006070395
+MeanForce:	0.00484868882793
+0	0	4.279931075	3.758617254	3.390000000	0.0059971997	0.0047694255	0.0002850298
+0	1	3.389953664	2.500000000	2.500000000	-0.0004966035	-0.0031322089	-0.0040950434
+0	2	3.389953664	2.500000000	4.280000000	0.0000668412	-0.0025708096	0.0033043914
+0	3	2.500000000	3.758650838	3.390000000	-0.0034852801	0.0026842177	-0.0002798630
+1	0	3.389953664	3.129300000	3.390000000	-0.0020821574	-0.0017506247	0.0007854851
+MeanForce:	0.00485477606046
+0	0	4.279931075	3.758617254	3.390000000	0.0050431946	0.0033537011	0.0001482986
+0	1	3.389953664	2.500000000	2.500000000	0.0002532279	-0.0016185491	-0.0019867504
+0	2	3.389953664	2.500000000	4.280000000	0.0005828158	-0.0044980925	0.0060293312
+0	3	2.500000000	3.758650838	3.390000000	-0.0030180570	0.0025107962	-0.0001708904
+1	0	3.389953664	3.129300000	3.390000000	-0.0028611812	0.0002521444	-0.0040199892
+MeanForce:	0.005009714307
+0	0	4.279931075	3.758617254	3.390000000	0.0057980560	0.0040347492	-0.0003961115
+0	1	3.389953664	2.500000000	2.500000000	0.0007036492	-0.0032648873	-0.0046276749
+0	2	3.389953664	2.500000000	4.280000000	0.0001728609	-0.0016672297	0.0021096821
+0	3	2.500000000	3.758650838	3.390000000	-0.0019933720	0.0019606972	0.0001322218
+1	0	3.389953664	3.129300000	3.390000000	-0.0046811940	-0.0010633294	0.0027818824
+MeanForce:	0.00476475639188
+0	0	4.279931075	3.758617254	3.390000000	0.0044979340	0.0031589068	0.0006692175
+0	1	3.389953664	2.500000000	2.500000000	0.0000746628	-0.0020087959	-0.0023561107
+0	2	3.389953664	2.500000000	4.280000000	-0.0000201713	-0.0031773260	0.0054398382
+0	3	2.500000000	3.758650838	3.390000000	-0.0032346684	0.0023046244	0.0007591250
+1	0	3.389953664	3.129300000	3.390000000	-0.0013177571	-0.0002774093	-0.0045120699
+MeanForce:	0.00473724346673
+0	0	4.279931075	3.758617254	3.390000000	0.0037100975	0.0024332882	0.0001956296
+0	1	3.389953664	2.500000000	2.500000000	-0.0001648384	-0.0018119021	-0.0025694196
+0	2	3.389953664	2.500000000	4.280000000	0.0002213414	-0.0012068097	0.0017166451
+0	3	2.500000000	3.758650838	3.390000000	-0.0053204414	0.0036117793	-0.0001939834
+1	0	3.389953664	3.129300000	3.390000000	0.0015538409	-0.0030263558	0.0008511283
+MeanForce:	0.00392796700727
+0	0	4.279931075	3.758617254	3.390000000	0.0035671000	0.0028327207	-0.0003844753
+0	1	3.389953664	2.500000000	2.500000000	-0.0001625231	-0.0014270440	-0.0023123421
+0	2	3.389953664	2.500000000	4.280000000	-0.0006035576	-0.0030336331	0.0042546712
+0	3	2.500000000	3.758650838	3.390000000	-0.0035603540	0.0022863351	0.0000526477
+1	0	3.389953664	3.129300000	3.390000000	0.0007593346	-0.0006583788	-0.0016105015
+MeanForce:	0.00373669042313
+0	0	4.279931075	3.758617254	3.390000000	0.0034399942	0.0017936059	0.0000975144
+0	1	3.389953664	2.500000000	2.500000000	-0.0001431777	-0.0040371488	-0.0056236433
+0	2	3.389953664	2.500000000	4.280000000	0.0002440812	-0.0032888939	0.0043757700
+0	3	2.500000000	3.758650838	3.390000000	-0.0014628639	0.0004727102	-0.0002843757
+1	0	3.389953664	3.129300000	3.390000000	-0.0020780338	0.0050597267	0.0014347346
+MeanForce:	0.00470052218412
+0	0	4.279931075	3.758617254	3.390000000	0.0015230958	0.0017732064	0.0001290060
+0	1	3.389953664	2.500000000	2.500000000	-0.0001658582	-0.0031969690	-0.0043352923
+0	2	3.389953664	2.500000000	4.280000000	0.0000568521	-0.0028387204	0.0038663268
+0	3	2.500000000	3.758650838	3.390000000	-0.0036510729	0.0032083963	-0.0000923706
+1	0	3.389953664	3.129300000	3.390000000	0.0022369833	0.0010540867	0.0004323302
+MeanForce:	0.00397977237331
+0	0	4.279931075	3.758617254	3.390000000	0.0052290237	0.0038365012	0.0000271206
+0	1	3.389953664	2.500000000	2.500000000	-0.0000358143	-0.0019200460	-0.0041860679
+0	2	3.389953664	2.500000000	4.280000000	0.0002699620	-0.0018401563	0.0038193292
+0	3	2.500000000	3.758650838	3.390000000	-0.0039700947	0.0031110285	-0.0002796873
+1	0	3.389953664	3.129300000	3.390000000	-0.0014930767	-0.0031873274	0.0006193054
+MeanForce:	0.00479290448263
+0	0	4.279931075	3.758617254	3.390000000	0.0022644462	0.0010875851	-0.0002842023
+0	1	3.389953664	2.500000000	2.500000000	0.0005011667	-0.0027507647	-0.0042366431
+0	2	3.389953664	2.500000000	4.280000000	-0.0000649876	-0.0033094660	0.0050211259
+0	3	2.500000000	3.758650838	3.390000000	-0.0048261937	0.0032021968	0.0002804248
+1	0	3.389953664	3.129300000	3.390000000	0.0021255684	0.0017704489	-0.0007807054
+MeanForce:	0.00445826471602
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment03/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	1.08	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.04	0.00	0.00	0.00	0.03	0.00	0.03	0.03	0.00	0.00	0.00	0.00	0.00	
+Wall	1.13	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.04	0.00	0.00	0.00	0.03	0.00	0.02	0.02	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-39.9767398341
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-3.997674e+01	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	1.000000e+00	3.389977e+00	2.500000e+00	4.280000e+00	-1.169700e-06	-2.942341e-03	4.166011e-03	
+0.000000e+00	2.000000e+00	3.389977e+00	2.500000e+00	2.500000e+00	-1.169700e-06	-2.942341e-03	-4.166011e-03	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+1.000000e+00	0.000000e+00	3.389977e+00	3.129300e+00	3.390000e+00	2.559100e-06	-2.541200e-06	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,121 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	2.500000000	3.758617254	3.390000000	-0.0041558228	0.0029427492	0.0000000000
+0	1	3.389977412	2.500000000	4.280000000	-0.0000011697	-0.0029423410	0.0041660107
+0	2	3.389977412	2.500000000	2.500000000	-0.0000011697	-0.0029423410	-0.0041660107
+0	3	4.279932025	3.758649494	3.390000000	0.0041556030	0.0029444739	0.0000000000
+1	0	3.389977412	3.129300000	3.390000000	0.0000025591	-0.0000025412	-0.0000000000
+MeanForce:	0.00407788842568
+0	0	2.500000000	3.758617254	3.390000000	-0.0041558233	0.0029427496	0.0000000000
+0	1	3.389977412	2.500000000	4.280000000	-0.0000011697	-0.0029423413	0.0041660112
+0	2	3.389977412	2.500000000	2.500000000	-0.0000011697	-0.0029423413	-0.0041660112
+0	3	4.279932025	3.758649494	3.390000000	0.0041556035	0.0029444742	0.0000000000
+1	0	3.389977412	3.129300000	3.390000000	0.0000025591	-0.0000025412	-0.0000000000
+MeanForce:	0.0040778889024
+0	0	2.500000000	3.758617254	3.390000000	-0.0023600293	0.0014295472	0.0002834232
+0	1	3.389977412	2.500000000	4.280000000	-0.0003827370	-0.0027882725	0.0041229641
+0	2	3.389977412	2.500000000	2.500000000	-0.0001829645	-0.0025679221	-0.0034387853
+0	3	4.279932025	3.758649494	3.390000000	0.0059498988	0.0043681410	0.0000886082
+1	0	3.389977412	3.129300000	3.390000000	-0.0030241681	-0.0004414936	-0.0010562102
+MeanForce:	0.00453534330102
+0	0	2.500000000	3.758617254	3.390000000	-0.0055283298	0.0041293339	0.0004514816
+0	1	3.389977412	2.500000000	4.280000000	-0.0001573494	-0.0034721400	0.0053007429
+0	2	3.389977412	2.500000000	2.500000000	-0.0003089915	-0.0014704727	-0.0014238210
+0	3	4.279932025	3.758649494	3.390000000	0.0028389711	0.0025557857	0.0006007911
+1	0	3.389977412	3.129300000	3.390000000	0.0031556996	-0.0017425068	-0.0049291946
+MeanForce:	0.00505945599413
+0	0	2.500000000	3.758617254	3.390000000	-0.0028630959	0.0018564809	-0.0003074888
+0	1	3.389977412	2.500000000	4.280000000	0.0003365583	-0.0029460626	0.0039604240
+0	2	3.389977412	2.500000000	2.500000000	0.0000272332	-0.0012517560	-0.0018747530
+0	3	4.279932025	3.758649494	3.390000000	0.0040381355	0.0024288929	-0.0000012779
+1	0	3.389977412	3.129300000	3.390000000	-0.0015388311	-0.0000875552	-0.0017769043
+MeanForce:	0.00353851750439
+0	0	2.500000000	3.758617254	3.390000000	-0.0036867138	0.0019537749	-0.0002119392
+0	1	3.389977412	2.500000000	4.280000000	-0.0001170619	-0.0041827622	0.0050028144
+0	2	3.389977412	2.500000000	2.500000000	-0.0005148079	-0.0045744371	-0.0055850284
+0	3	4.279932025	3.758649494	3.390000000	0.0020242229	0.0012212116	0.0001800469
+1	0	3.389977412	3.129300000	3.390000000	0.0022943606	0.0055822127	0.0006141062
+MeanForce:	0.00527497787338
+0	0	2.500000000	3.758617254	3.390000000	-0.0051621615	0.0030927256	0.0003859226
+0	1	3.389977412	2.500000000	4.280000000	0.0000443947	-0.0039602754	0.0056382846
+0	2	3.389977412	2.500000000	2.500000000	0.0002772385	-0.0027731529	-0.0034275539
+0	3	4.279932025	3.758649494	3.390000000	0.0054571723	0.0030721598	0.0001512631
+1	0	3.389977412	3.129300000	3.390000000	-0.0006166439	0.0005685430	-0.0027479164
+MeanForce:	0.00529507481095
+0	0	2.500000000	3.758617254	3.390000000	-0.0050281984	0.0034363436	0.0001006883
+0	1	3.389977412	2.500000000	4.280000000	-0.0006700480	-0.0037012859	0.0045968131
+0	2	3.389977412	2.500000000	2.500000000	0.0001229243	-0.0025571946	-0.0035698932
+0	3	4.279932025	3.758649494	3.390000000	0.0029732739	0.0023686339	-0.0006863057
+1	0	3.389977412	3.129300000	3.390000000	0.0026020482	0.0004535030	-0.0004413025
+MeanForce:	0.00459289628751
+0	0	2.500000000	3.758617254	3.390000000	-0.0068445385	0.0043981367	-0.0004192712
+0	1	3.389977412	2.500000000	4.280000000	-0.0002417716	-0.0015850850	0.0024327641
+0	2	3.389977412	2.500000000	2.500000000	-0.0006088689	-0.0024486279	-0.0041177661
+0	3	4.279932025	3.758649494	3.390000000	0.0043299261	0.0032307134	-0.0000497656
+1	0	3.389977412	3.129300000	3.390000000	0.0033652529	-0.0035951372	0.0021540388
+MeanForce:	0.00533342325575
+0	0	2.500000000	3.758617254	3.390000000	-0.0041168858	0.0025319683	0.0000738472
+0	1	3.389977412	2.500000000	4.280000000	-0.0001734001	-0.0038395185	0.0064905978
+0	2	3.389977412	2.500000000	2.500000000	-0.0001792256	-0.0023612130	-0.0042333315
+0	3	4.279932025	3.758649494	3.390000000	0.0031500929	0.0020962983	0.0000815151
+1	0	3.389977412	3.129300000	3.390000000	0.0013194186	0.0015724650	-0.0024126286
+MeanForce:	0.00483599791503
+0	0	2.500000000	3.758617254	3.390000000	-0.0040360024	0.0032181345	-0.0003994144
+0	1	3.389977412	2.500000000	4.280000000	0.0002903355	-0.0044837242	0.0059618385
+0	2	3.389977412	2.500000000	2.500000000	-0.0001735360	-0.0026450959	-0.0037010423
+0	3	4.279932025	3.758649494	3.390000000	0.0057604966	0.0043589689	0.0000622426
+1	0	3.389977412	3.129300000	3.390000000	-0.0018412937	-0.0004482833	-0.0019236244
+MeanForce:	0.00542391146933
+0	0	2.500000000	3.758617254	3.390000000	-0.0059159197	0.0044306159	-0.0002872561
+0	1	3.389977412	2.500000000	4.280000000	0.0003786261	-0.0030952795	0.0042091258
+0	2	3.389977412	2.500000000	2.500000000	0.0001819658	-0.0033122497	-0.0048885789
+0	3	4.279932025	3.758649494	3.390000000	0.0023251335	0.0014951852	-0.0000856904
+1	0	3.389977412	3.129300000	3.390000000	0.0030301943	0.0004817282	0.0010523996
+MeanForce:	0.00491046684164
+0	0	2.500000000	3.758617254	3.390000000	-0.0027582218	0.0017429883	-0.0004404951
+0	1	3.389977412	2.500000000	4.280000000	0.0001532954	-0.0024004310	0.0030236110
+0	2	3.389977412	2.500000000	2.500000000	0.0003159048	-0.0043525156	-0.0068366521
+0	3	4.279932025	3.758649494	3.390000000	0.0054739306	0.0033297889	-0.0006058135
+1	0	3.389977412	3.129300000	3.390000000	-0.0031849090	0.0016801695	0.0048593497
+MeanForce:	0.00555012391519
+0	0	2.500000000	3.758617254	3.390000000	-0.0054267276	0.0040138959	0.0003090861
+0	1	3.389977412	2.500000000	4.280000000	-0.0003382845	-0.0029398248	0.0043731792
+0	2	3.389977412	2.500000000	2.500000000	-0.0000331388	-0.0045950717	-0.0064057654
+0	3	4.279932025	3.758649494	3.390000000	0.0042738887	0.0034601981	0.0000009523
+1	0	3.389977412	3.129300000	3.390000000	0.0015242622	0.0000608025	0.0017225477
+MeanForce:	0.00554413764996
+0	0	2.500000000	3.758617254	3.390000000	-0.0046261898	0.0039370511	0.0002140638
+0	1	3.389977412	2.500000000	4.280000000	0.0001096694	-0.0017007174	0.0033155825
+0	2	3.389977412	2.500000000	2.500000000	0.0005007005	-0.0012978864	-0.0027108675
+0	3	4.279932025	3.758649494	3.390000000	0.0062173165	0.0046266056	-0.0001827899
+1	0	3.389977412	3.129300000	3.390000000	-0.0022014966	-0.0055650529	-0.0006359889
+MeanForce:	0.00532475758062
+0	0	2.500000000	3.758617254	3.390000000	-0.0031478079	0.0027937461	-0.0003845649
+0	1	3.389977412	2.500000000	4.280000000	-0.0000448003	-0.0019050093	0.0026642449
+0	2	3.389977412	2.500000000	2.500000000	-0.0002811183	-0.0031081471	-0.0049058559
+0	3	4.279932025	3.758649494	3.390000000	0.0028515131	0.0028128332	-0.0001500937
+1	0	3.389977412	3.129300000	3.390000000	0.0006222134	-0.0005934230	0.0027762696
+MeanForce:	0.00404616123956
+0	0	2.500000000	3.758617254	3.390000000	-0.0032766318	0.0024419281	-0.0001010820
+0	1	3.389977412	2.500000000	4.280000000	0.0006649264	-0.0021859798	0.0037360563
+0	2	3.389977412	2.500000000	2.500000000	-0.0001237151	-0.0033251638	-0.0047601055
+0	3	4.279932025	3.758649494	3.390000000	0.0053264898	0.0035073713	0.0006934574
+1	0	3.389977412	3.129300000	3.390000000	-0.0025910693	-0.0004381557	0.0004316738
+MeanForce:	0.00467062163013
+0	0	2.500000000	3.758617254	3.390000000	-0.0013923467	0.0014270218	0.0004076011
+0	1	3.389977412	2.500000000	4.280000000	0.0002484782	-0.0042758095	0.0058607936
+0	2	3.389977412	2.500000000	2.500000000	0.0006107077	-0.0034443944	-0.0042232856
+0	3	4.279932025	3.758649494	3.390000000	0.0039838779	0.0026613518	0.0000482971
+1	0	3.389977412	3.129300000	3.390000000	-0.0034507172	0.0036318303	-0.0020934061
+MeanForce:	0.00499974110405
+0	0	2.500000000	3.758617254	3.390000000	-0.0041961724	0.0033555181	-0.0000757211
+0	1	3.389977412	2.500000000	4.280000000	0.0001670481	-0.0020104985	0.0018035117
+0	2	3.389977412	2.500000000	2.500000000	0.0001773220	-0.0035255418	-0.0040944968
+0	3	4.279932025	3.758649494	3.390000000	0.0051488010	0.0037843194	-0.0000840456
+1	0	3.389977412	3.129300000	3.390000000	-0.0012969987	-0.0016037973	0.0024507518
+MeanForce:	0.00461583886583
+0	0	2.500000000	3.758617254	3.390000000	-0.0042773219	0.0026660592	0.0004011130
+0	1	3.389977412	2.500000000	4.280000000	-0.0002889338	-0.0013752568	0.0023333255
+0	2	3.389977412	2.500000000	2.500000000	0.0001713152	-0.0032370915	-0.0046291014
+0	3	4.279932025	3.758649494	3.390000000	0.0025161971	0.0015078566	-0.0000613930
+1	0	3.389977412	3.129300000	3.390000000	0.0018787434	0.0004384326	0.0019560560
+MeanForce:	0.00382252249286
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment04/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	1.08	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.03	0.00	0.00	0.00	0.02	0.00	0.02	0.02	0.00	0.00	0.00	0.00	0.00	
+Wall	1.15	0.11	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.08	0.00	0.00	0.00	0.07	0.00	0.07	0.07	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-39.9767391934
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-3.997674e+01	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	1.000000e+00	3.390000e+00	3.758700e+00	4.280000e+00	1.582000e-06	2.944379e-03	4.165827e-03	
+0.000000e+00	2.000000e+00	3.390000e+00	3.758700e+00	2.500000e+00	1.582000e-06	2.944379e-03	-4.165827e-03	
+0.000000e+00	3.000000e+00	2.500000e+00	2.500000e+00	3.390000e+00	-4.189206e-03	-2.973812e-03	0.000000e+00	
+1.000000e+00	0.000000e+00	3.390000e+00	3.129400e+00	3.390000e+00	3.253190e-05	3.130780e-05	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,121 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	4.279953664	2.500049162	3.390000000	0.0041535097	-0.0029462546	0.0000000000
+0	1	3.390000000	3.758700000	4.280000000	0.0000015820	0.0029443792	0.0041658271
+0	2	3.390000000	3.758700000	2.500000000	0.0000015820	0.0029443792	-0.0041658271
+0	3	2.500000000	2.500000000	3.390000000	-0.0041892055	-0.0029738116	0.0000000000
+1	0	3.390000000	3.129400000	3.390000000	0.0000325319	0.0000313078	-0.0000000000
+MeanForce:	0.00409551170462
+0	0	4.279953664	2.500049162	3.390000000	0.0041535102	-0.0029462549	0.0000000000
+0	1	3.390000000	3.758700000	4.280000000	0.0000015820	0.0029443795	0.0041658276
+0	2	3.390000000	3.758700000	2.500000000	0.0000015820	0.0029443795	-0.0041658276
+0	3	2.500000000	2.500000000	3.390000000	-0.0041892060	-0.0029738119	0.0000000000
+1	0	3.390000000	3.129400000	3.390000000	0.0000325318	0.0000313077	-0.0000000000
+MeanForce:	0.00409551214148
+0	0	4.279953664	2.500049162	3.390000000	0.0048227879	-0.0038739304	0.0000384096
+0	1	3.390000000	3.758700000	4.280000000	-0.0000869354	0.0008557530	0.0019112251
+0	2	3.390000000	3.758700000	2.500000000	-0.0000661860	0.0037860482	-0.0059724093
+0	3	2.500000000	2.500000000	3.390000000	-0.0038470276	-0.0030725319	0.0000608407
+1	0	3.390000000	3.129400000	3.390000000	-0.0008226388	0.0023046611	0.0039619339
+MeanForce:	0.00498683207634
+0	0	4.279953664	2.500049162	3.390000000	0.0031785368	-0.0019952979	0.0000368080
+0	1	3.390000000	3.758700000	4.280000000	0.0002523639	0.0038624851	0.0047401203
+0	2	3.390000000	3.758700000	2.500000000	-0.0002715282	0.0050782999	-0.0069058979
+0	3	2.500000000	2.500000000	3.390000000	-0.0024839224	-0.0014936210	-0.0004791920
+1	0	3.390000000	3.129400000	3.390000000	-0.0006754501	-0.0054518662	0.0026081616
+MeanForce:	0.00549364191664
+0	0	4.279953664	2.500049162	3.390000000	0.0047711027	-0.0041014864	0.0002884857
+0	1	3.390000000	3.758700000	4.280000000	0.0001618625	0.0030605359	0.0043805897
+0	2	3.390000000	3.758700000	2.500000000	-0.0005513952	0.0016844902	-0.0025735570
+0	3	2.500000000	2.500000000	3.390000000	-0.0041665962	-0.0033926956	-0.0004307498
+1	0	3.390000000	3.129400000	3.390000000	-0.0002149737	0.0027491559	-0.0016647687
+MeanForce:	0.00467619251571
+0	0	4.279953664	2.500049162	3.390000000	0.0009736158	-0.0009720479	0.0001043822
+0	1	3.390000000	3.758700000	4.280000000	-0.0005346142	0.0026933875	0.0039601837
+0	2	3.390000000	3.758700000	2.500000000	-0.0006359360	0.0029349059	-0.0041901975
+0	3	2.500000000	2.500000000	3.390000000	-0.0064631375	-0.0040254783	0.0000058887
+1	0	3.390000000	3.129400000	3.390000000	0.0066600719	-0.0006307672	0.0001197429
+MeanForce:	0.00513183109188
+0	0	4.279953664	2.500049162	3.390000000	0.0059276840	-0.0038835311	0.0002045280
+0	1	3.390000000	3.758700000	4.280000000	0.0001444050	0.0023909951	0.0032127130
+0	2	3.390000000	3.758700000	2.500000000	-0.0002653636	0.0034691615	-0.0047379825
+0	3	2.500000000	2.500000000	3.390000000	-0.0061576098	-0.0039602053	-0.0002073356
+1	0	3.390000000	3.129400000	3.390000000	0.0003508843	0.0019835798	0.0015280771
+MeanForce:	0.00536552913702
+0	0	4.279953664	2.500049162	3.390000000	0.0039983572	-0.0030560620	-0.0008163662
+0	1	3.390000000	3.758700000	4.280000000	-0.0001287828	0.0021842889	0.0024994052
+0	2	3.390000000	3.758700000	2.500000000	0.0001287071	0.0032777791	-0.0054209556
+0	3	2.500000000	2.500000000	3.390000000	-0.0053526445	-0.0040142624	-0.0005635190
+1	0	3.390000000	3.129400000	3.390000000	0.0013543630	0.0016082564	0.0043014356
+MeanForce:	0.00525170494144
+0	0	4.279953664	2.500049162	3.390000000	0.0044847955	-0.0026353809	0.0000465973
+0	1	3.390000000	3.758700000	4.280000000	0.0003215464	0.0024614512	0.0044805030
+0	2	3.390000000	3.758700000	2.500000000	-0.0000080900	0.0019405189	-0.0039773225
+0	3	2.500000000	2.500000000	3.390000000	-0.0040413602	-0.0025442962	-0.0002826341
+1	0	3.390000000	3.129400000	3.390000000	-0.0007568917	0.0007777069	-0.0002671438
+MeanForce:	0.00413024463222
+0	0	4.279953664	2.500049162	3.390000000	0.0052788090	-0.0037404024	-0.0003170689
+0	1	3.390000000	3.758700000	4.280000000	-0.0006210688	0.0034620937	0.0049191992
+0	2	3.390000000	3.758700000	2.500000000	-0.0001844435	0.0028676249	-0.0042759749
+0	3	2.500000000	2.500000000	3.390000000	-0.0033813897	-0.0018333137	0.0001184513
+1	0	3.390000000	3.129400000	3.390000000	-0.0010919071	-0.0007560025	-0.0004446067
+MeanForce:	0.00458506755261
+0	0	4.279953664	2.500049162	3.390000000	0.0040975716	-0.0026532829	-0.0000987518
+0	1	3.390000000	3.758700000	4.280000000	0.0000783941	0.0015113863	0.0015811455
+0	2	3.390000000	3.758700000	2.500000000	-0.0000335266	0.0025584200	-0.0033654444
+0	3	2.500000000	2.500000000	3.390000000	-0.0027789737	-0.0017549895	-0.0002099326
+1	0	3.390000000	3.129400000	3.390000000	-0.0013634655	0.0003384660	0.0020929833
+MeanForce:	0.00342262561913
+0	0	4.279953664	2.500049162	3.390000000	0.0034739016	-0.0020165982	-0.0000401726
+0	1	3.390000000	3.758700000	4.280000000	0.0000908546	0.0049898357	0.0063430955
+0	2	3.390000000	3.758700000	2.500000000	0.0000695514	0.0020798939	-0.0023436677
+0	3	2.500000000	2.500000000	3.390000000	-0.0045339993	-0.0028763701	-0.0000597892
+1	0	3.390000000	3.129400000	3.390000000	0.0008996917	-0.0021767612	-0.0038994660
+MeanForce:	0.00502952987745
+0	0	4.279953664	2.500049162	3.390000000	0.0051144104	-0.0038917551	-0.0000342259
+0	1	3.390000000	3.758700000	4.280000000	-0.0002468939	0.0020291835	0.0035908412
+0	2	3.390000000	3.758700000	2.500000000	0.0002701210	0.0007438237	-0.0013198414
+0	3	2.500000000	2.500000000	3.390000000	-0.0058555479	-0.0044356019	0.0004908664
+1	0	3.390000000	3.129400000	3.390000000	0.0007179104	0.0055543498	-0.0027276403
+MeanForce:	0.00513787407848
+0	0	4.279953664	2.500049162	3.390000000	0.0035269290	-0.0017914982	-0.0002858124
+0	1	3.390000000	3.758700000	4.280000000	-0.0001588536	0.0028278435	0.0039527488
+0	2	3.390000000	3.758700000	2.500000000	0.0005615228	0.0041847186	-0.0057257296
+0	3	2.500000000	2.500000000	3.390000000	-0.0042117927	-0.0025545048	0.0004287797
+1	0	3.390000000	3.129400000	3.390000000	0.0002821945	-0.0026665592	0.0016300136
+MeanForce:	0.00480511926761
+0	0	4.279953664	2.500049162	3.390000000	0.0072289013	-0.0048310497	-0.0001068861
+0	1	3.390000000	3.758700000	4.280000000	0.0005391072	0.0032054394	0.0043803799
+0	2	3.390000000	3.758700000	2.500000000	0.0006379312	0.0029656599	-0.0041523109
+0	3	2.500000000	2.500000000	3.390000000	-0.0018708786	-0.0018727960	-0.0000053365
+1	0	3.390000000	3.129400000	3.390000000	-0.0065350611	0.0005327465	-0.0001158463
+MeanForce:	0.00569944095747
+0	0	4.279953664	2.500049162	3.390000000	0.0023523563	-0.0019901067	-0.0002044809
+0	1	3.390000000	3.758700000	4.280000000	-0.0001422074	0.0034913684	0.0051105728
+0	2	3.390000000	3.758700000	2.500000000	0.0002685809	0.0024174040	-0.0035896760
+0	3	2.500000000	2.500000000	3.390000000	-0.0021890237	-0.0019635919	0.0002042136
+1	0	3.390000000	3.129400000	3.390000000	-0.0002897061	-0.0019550737	-0.0015206295
+MeanForce:	0.00381130522259
+0	0	4.279953664	2.500049162	3.390000000	0.0043204483	-0.0028463203	0.0008153605
+0	1	3.390000000	3.758700000	4.280000000	0.0001335725	0.0036746146	0.0058029007
+0	2	3.390000000	3.758700000	2.500000000	-0.0001238298	0.0025964362	-0.0029049680
+0	3	2.500000000	2.500000000	3.390000000	-0.0030135633	-0.0019295527	0.0005534183
+1	0	3.390000000	3.129400000	3.390000000	-0.0013166277	-0.0014951777	-0.0042667114
+MeanForce:	0.00486708313473
+0	0	4.279953664	2.500049162	3.390000000	0.0038220589	-0.0032561780	-0.0000466673
+0	1	3.390000000	3.758700000	4.280000000	-0.0003183030	0.0034296514	0.0038527854
+0	2	3.390000000	3.758700000	2.500000000	0.0000100724	0.0039497740	-0.0043504558
+0	3	2.500000000	2.500000000	3.390000000	-0.0043359666	-0.0034025469	0.0002821896
+1	0	3.390000000	3.129400000	3.390000000	0.0008221384	-0.0007207005	0.0002621483
+MeanForce:	0.00454166763539
+0	0	4.279953664	2.500049162	3.390000000	0.0030183866	-0.0021429611	0.0003170137
+0	1	3.390000000	3.758700000	4.280000000	0.0006214014	0.0024223732	0.0034078821
+0	2	3.390000000	3.758700000	2.500000000	0.0001864367	0.0030215281	-0.0040561307
+0	3	2.500000000	2.500000000	3.390000000	-0.0049858496	-0.0041099476	-0.0001190664
+1	0	3.390000000	3.129400000	3.390000000	0.0011596250	0.0008090073	0.0004503012
+MeanForce:	0.0041900122356
+0	0	4.279953664	2.500049162	3.390000000	0.0042109999	-0.0032404610	0.0000988455
+0	1	3.390000000	3.758700000	4.280000000	-0.0000773758	0.0043319358	0.0066970787
+0	2	3.390000000	3.758700000	2.500000000	0.0000358478	0.0033281372	-0.0049608460
+0	3	2.500000000	2.500000000	3.390000000	-0.0055749702	-0.0041781208	0.0002129091
+1	0	3.390000000	3.129400000	3.390000000	0.0014054983	-0.0002414913	-0.0020479875
+MeanForce:	0.00574607939543
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment05/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	1.12	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.04	0.00	0.00	0.00	0.03	0.00	0.03	0.03	0.00	0.00	0.00	0.00	0.00	
+Wall	1.69	0.11	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.09	0.00	0.00	0.00	0.03	0.00	0.03	0.03	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-39.9767391934
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-3.997674e+01	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	3.389955e+00	3.758700e+00	2.500000e+00	-1.630700e-06	2.944343e-03	-4.165832e-03	
+0.000000e+00	1.000000e+00	3.389955e+00	3.758700e+00	4.280000e+00	-1.630700e-06	2.944343e-03	4.165832e-03	
+0.000000e+00	2.000000e+00	4.279955e+00	2.500000e+00	3.390000e+00	4.189300e-03	-2.973736e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+1.000000e+00	0.000000e+00	3.389955e+00	3.129400e+00	3.390000e+00	-3.242490e-05	3.115700e-05	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,121 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389954614	3.758700000	2.500000000	-0.0000016307	0.0029443434	-0.0041658316
+0	1	3.389954614	3.758700000	4.280000000	-0.0000016307	0.0029443434	0.0041658316
+0	2	4.279954614	2.500000000	3.390000000	0.0041893005	-0.0029737362	-0.0000000000
+0	3	2.500000000	2.500050506	3.390000000	-0.0041536141	-0.0029461076	0.0000000000
+1	0	3.389954614	3.129400000	3.390000000	-0.0000324249	0.0000311570	-0.0000000000
+MeanForce:	0.00409547537083
+0	0	3.389954614	3.758700000	2.500000000	-0.0000016307	0.0029443437	-0.0041658321
+0	1	3.389954614	3.758700000	4.280000000	-0.0000016307	0.0029443437	0.0041658321
+0	2	4.279954614	2.500000000	3.390000000	0.0041893010	-0.0029737366	0.0000000000
+0	3	2.500000000	2.500050506	3.390000000	-0.0041536146	-0.0029461079	0.0000000000
+1	0	3.389954614	3.129400000	3.390000000	-0.0000324249	0.0000311570	-0.0000000000
+MeanForce:	0.00409547584754
+0	0	3.389954614	3.758700000	2.500000000	-0.0003057474	0.0034947512	-0.0049839020
+0	1	3.389954614	3.758700000	4.280000000	-0.0003385929	0.0021845914	0.0029422656
+0	2	4.279954614	2.500000000	3.390000000	0.0053421138	-0.0040522754	-0.0001138824
+0	3	2.500000000	2.500050506	3.390000000	-0.0021004444	-0.0013043225	-0.0000752240
+1	0	3.389954614	3.129400000	3.390000000	-0.0025973290	-0.0003227447	0.0022307428
+MeanForce:	0.00447873641544
+0	0	3.389954614	3.758700000	2.500000000	-0.0000236133	0.0043572154	-0.0052876038
+0	1	3.389954614	3.758700000	4.280000000	-0.0002175344	0.0024956824	0.0028429713
+0	2	4.279954614	2.500000000	3.390000000	0.0044747420	-0.0034870914	-0.0000080402
+0	3	2.500000000	2.500050506	3.390000000	-0.0058334128	-0.0042764112	0.0001890478
+1	0	3.389954614	3.129400000	3.390000000	0.0015998185	0.0009106047	0.0022636250
+MeanForce:	0.0052933963535
+0	0	3.389954614	3.758700000	2.500000000	-0.0001565459	0.0024190051	-0.0026598852
+0	1	3.389954614	3.758700000	4.280000000	-0.0003537651	0.0032190019	0.0038572218
+0	2	4.279954614	2.500000000	3.390000000	0.0020592006	-0.0012257304	-0.0000618501
+0	3	2.500000000	2.500050506	3.390000000	-0.0043524492	-0.0024822371	0.0001334704
+1	0	3.389954614	3.129400000	3.390000000	0.0028035596	-0.0019300395	-0.0012689569
+MeanForce:	0.0039354354553
+0	0	3.389954614	3.758700000	2.500000000	0.0001037937	0.0033031526	-0.0049508758
+0	1	3.389954614	3.758700000	4.280000000	0.0001889488	0.0012998844	0.0025681437
+0	2	4.279954614	2.500000000	3.390000000	0.0047034766	-0.0026774660	0.0002719545
+0	3	2.500000000	2.500050506	3.390000000	-0.0043626111	-0.0026452458	0.0001839924
+1	0	3.389954614	3.129400000	3.390000000	-0.0006336080	0.0007196748	0.0019267852
+MeanForce:	0.00430270773415
+0	0	3.389954614	3.758700000	2.500000000	-0.0000990642	0.0017135027	-0.0024782553
+0	1	3.389954614	3.758700000	4.280000000	0.0000002502	0.0016228399	0.0029258936
+0	2	4.279954614	2.500000000	3.390000000	0.0032817049	-0.0030860905	0.0003395032
+0	3	2.500000000	2.500050506	3.390000000	-0.0043047500	-0.0037426661	0.0002411414
+1	0	3.389954614	3.129400000	3.390000000	0.0011218592	0.0034924140	-0.0010282829
+MeanForce:	0.00407938323655
+0	0	3.389954614	3.758700000	2.500000000	-0.0000218241	0.0047889356	-0.0060472963
+0	1	3.389954614	3.758700000	4.280000000	0.0002901352	0.0039273552	0.0051421234
+0	2	4.279954614	2.500000000	3.390000000	0.0023426615	-0.0015244266	0.0003063322
+0	3	2.500000000	2.500050506	3.390000000	-0.0021593078	-0.0015807723	-0.0000021906
+1	0	3.389954614	3.129400000	3.390000000	-0.0004516648	-0.0056110918	0.0006010314
+MeanForce:	0.00506796062808
+0	0	3.389954614	3.758700000	2.500000000	-0.0008797006	0.0029814165	-0.0044301089
+0	1	3.389954614	3.758700000	4.280000000	-0.0000298514	0.0029688929	0.0043381608
+0	2	4.279954614	2.500000000	3.390000000	0.0030840543	-0.0024325690	0.0003859179
+0	3	2.500000000	2.500050506	3.390000000	-0.0060737509	-0.0039020419	-0.0004650836
+1	0	3.389954614	3.129400000	3.390000000	0.0038992487	0.0003843015	0.0001711136
+MeanForce:	0.00515432988355
+0	0	3.389954614	3.758700000	2.500000000	-0.0000284183	0.0037049066	-0.0059731339
+0	1	3.389954614	3.758700000	4.280000000	-0.0006226968	0.0024897898	0.0038542470
+0	2	4.279954614	2.500000000	3.390000000	0.0020116735	-0.0016788474	-0.0004904901
+0	3	2.500000000	2.500050506	3.390000000	-0.0053140668	-0.0035563777	0.0001018163
+1	0	3.389954614	3.129400000	3.390000000	0.0039535084	-0.0009594713	0.0025075606
+MeanForce:	0.00509985000461
+0	0	3.389954614	3.758700000	2.500000000	-0.0000855624	0.0023981288	-0.0029212368
+0	1	3.389954614	3.758700000	4.280000000	-0.0003563414	0.0043651644	0.0069143757
+0	2	4.279954614	2.500000000	3.390000000	0.0043929074	-0.0031479515	0.0004704081
+0	3	2.500000000	2.500050506	3.390000000	-0.0044209305	-0.0028575733	0.0007355193
+1	0	3.389954614	3.129400000	3.390000000	0.0004699268	-0.0007577683	-0.0051990663
+MeanForce:	0.00559604100806
+0	0	3.389954614	3.758700000	2.500000000	0.0003007711	0.0023869602	-0.0033398978
+0	1	3.389954614	3.758700000	4.280000000	0.0003374891	0.0036913555	0.0053753551
+0	2	4.279954614	2.500000000	3.390000000	0.0030208578	-0.0018844577	0.0001106763
+0	3	2.500000000	2.500050506	3.390000000	-0.0061616563	-0.0045568861	0.0000796441
+1	0	3.389954614	3.129400000	3.390000000	0.0025025384	0.0003630281	-0.0022257777
+MeanForce:	0.00504813208315
+0	0	3.389954614	3.758700000	2.500000000	0.0000179366	0.0015188486	-0.0030197007
+0	1	3.389954614	3.758700000	4.280000000	0.0002172716	0.0033828488	0.0054796902
+0	2	4.279954614	2.500000000	3.390000000	0.0039034349	-0.0024601816	0.0000064612
+0	3	2.500000000	2.500050506	3.390000000	-0.0024406228	-0.0015912610	-0.0001897062
+1	0	3.389954614	3.129400000	3.390000000	-0.0016980203	-0.0008502548	-0.0022767444
+MeanForce:	0.00406443076641
+0	0	3.389954614	3.758700000	2.500000000	0.0001553524	0.0034600351	-0.0056648300
+0	1	3.389954614	3.758700000	4.280000000	0.0003484097	0.0026743864	0.0044757925
+0	2	4.279954614	2.500000000	3.390000000	0.0062554397	-0.0046827620	0.0000613037
+0	3	2.500000000	2.500050506	3.390000000	-0.0039619378	-0.0034127590	-0.0001336279
+1	0	3.389954614	3.129400000	3.390000000	-0.0027972640	0.0019610995	0.0012613618
+MeanForce:	0.00571041123928
+0	0	3.389954614	3.758700000	2.500000000	-0.0001062482	0.0025814477	-0.0033779032
+0	1	3.389954614	3.758700000	4.280000000	-0.0001946313	0.0045681342	0.0057286568
+0	2	4.279954614	2.500000000	3.390000000	0.0036754072	-0.0032688929	-0.0002696320
+0	3	2.500000000	2.500050506	3.390000000	-0.0039437777	-0.0032475150	-0.0001839279
+1	0	3.389954614	3.129400000	3.390000000	0.0005692500	-0.0006331740	-0.0018971936
+MeanForce:	0.00474001069693
+0	0	3.389954614	3.758700000	2.500000000	0.0000978028	0.0041516184	-0.0058150490
+0	1	3.389954614	3.758700000	4.280000000	-0.0000020054	0.0042586020	0.0053851317
+0	2	4.279954614	2.500000000	3.390000000	0.0051029310	-0.0028635242	-0.0003387589
+0	3	2.500000000	2.500050506	3.390000000	-0.0039978465	-0.0021531794	-0.0002377976
+1	0	3.389954614	3.129400000	3.390000000	-0.0012008818	-0.0033935168	0.0010064739
+MeanForce:	0.00563145069245
+0	0	3.389954614	3.758700000	2.500000000	0.0000198426	0.0010746533	-0.0022303433
+0	1	3.389954614	3.758700000	4.280000000	-0.0002890395	0.0019540206	0.0031744548
+0	2	4.279954614	2.500000000	3.390000000	0.0059945091	-0.0044015991	-0.0003106780
+0	3	2.500000000	2.500050506	3.390000000	-0.0060998270	-0.0042817930	0.0000016725
+1	0	3.389954614	3.129400000	3.390000000	0.0003745148	0.0056547182	-0.0006351060
+MeanForce:	0.00536266141473
+0	0	3.389954614	3.758700000	2.500000000	0.0008759309	0.0029149938	-0.0039105139
+0	1	3.389954614	3.758700000	4.280000000	0.0000263788	0.0029215569	0.0039951478
+0	2	4.279954614	2.500000000	3.390000000	0.0052833845	-0.0035012368	-0.0003890219
+0	3	2.500000000	2.500050506	3.390000000	-0.0021998880	-0.0019570224	0.0004592564
+1	0	3.389954614	3.129400000	3.390000000	-0.0039858062	-0.0003782915	-0.0001548683
+MeanForce:	0.00464835547152
+0	0	3.389954614	3.758700000	2.500000000	0.0000216840	0.0021613640	-0.0023358114
+0	1	3.389954614	3.758700000	4.280000000	0.0006215779	0.0034033111	0.0044784206
+0	2	4.279954614	2.500000000	3.390000000	0.0063249814	-0.0042312383	0.0004998858
+0	3	2.500000000	2.500050506	3.390000000	-0.0029790611	-0.0023225191	-0.0001019084
+1	0	3.389954614	3.129400000	3.390000000	-0.0039891821	0.0009890823	-0.0025405866
+MeanForce:	0.00501566313322
+0	0	3.389954614	3.758700000	2.500000000	0.0000842542	0.0034730502	-0.0053971099
+0	1	3.389954614	3.758700000	4.280000000	0.0003446398	0.0014565604	0.0013454142
+0	2	4.279954614	2.500000000	3.390000000	0.0039924555	-0.0028067206	-0.0004700819
+0	3	2.500000000	2.500050506	3.390000000	-0.0038971958	-0.0030451296	-0.0007360898
+1	0	3.389954614	3.129400000	3.390000000	-0.0005241536	0.0009222396	0.0052578675
+MeanForce:	0.00473962488846
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment06/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	1.13	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.04	0.00	0.00	0.00	0.03	0.00	0.03	0.03	0.00	0.00	0.00	0.00	0.00	
+Wall	1.22	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.04	0.00	0.00	0.00	0.03	0.00	0.02	0.02	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-78.7929897699
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	1.160490e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,9 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	-4.002769e-03	2.204676e-03	8.853346e-04	
+0.000000e+00	0.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	-4.002769e-03	2.204676e-03	-8.853346e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	2.000000e+00	0.000000e+00	8.833492e-01	0.000000e+00	4.002677e-03	-2.204555e-03	8.853079e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	8.833492e-01	0.000000e+00	4.002677e-03	-2.204555e-03	-8.853079e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	-3.194807e-03	2.250962e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	0.000000e+00	8.833492e-01	0.000000e+00	3.197248e-03	-2.249437e-03	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,343 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	4.639177412	2.500000000	4.280000000	-0.0040027690	-0.0007385959	0.0050512289
+0	1	4.639177412	2.500000000	2.500000000	-0.0040027690	-0.0007385959	-0.0050512289
+0	2	5.529131075	3.758650838	3.390000000	0.0010336375	0.0064054060	-0.0000000000
+0	3	3.389977412	4.642000000	4.280000000	0.0040014586	0.0007378221	0.0050513141
+0	4	3.389977412	4.642000000	2.500000000	0.0040014586	0.0007378221	-0.0050513141
+0	5	2.500000000	3.383382746	3.390000000	-0.0010361235	-0.0064016136	-0.0000000000
+1	0	4.639177412	3.129300000	3.390000000	-0.0031948076	0.0022445009	-0.0000000000
+1	1	3.389977412	4.012700000	3.390000000	0.0031999144	-0.0022467458	-0.0000000000
+MeanForce:	0.00584178765527
+0	0	4.639177412	2.500000000	4.280000000	-0.0040027705	-0.0007385941	0.0050512279
+0	1	4.639177412	2.500000000	2.500000000	-0.0040027705	-0.0007385941	-0.0050512279
+0	2	5.529131075	3.758650838	3.390000000	0.0010336359	0.0064054064	-0.0000000000
+0	3	3.389977412	4.642000000	4.280000000	0.0040014602	0.0007378204	0.0050513131
+0	4	3.389977412	4.642000000	2.500000000	0.0040014602	0.0007378204	-0.0050513131
+0	5	2.500000000	3.383382746	3.390000000	-0.0010361219	-0.0064016140	-0.0000000000
+1	0	4.639177412	3.129300000	3.390000000	-0.0031948084	0.0022445020	-0.0000000000
+1	1	3.389977412	4.012700000	3.390000000	0.0031999151	-0.0022467469	-0.0000000000
+MeanForce:	0.00584178799088
+0	0	4.639177412	2.500000000	4.280000000	-0.0037055023	-0.0012632208	0.0057075315
+0	1	4.639177412	2.500000000	2.500000000	-0.0042274222	-0.0023046455	-0.0068823483
+0	2	5.529131075	3.758650838	3.390000000	0.0009844705	0.0064986819	0.0003797463
+0	3	3.389977412	4.642000000	4.280000000	0.0038158855	0.0009241819	0.0052621432
+0	4	3.389977412	4.642000000	2.500000000	0.0038958418	0.0009109778	-0.0051621195
+0	5	2.500000000	3.383382746	3.390000000	-0.0011884299	-0.0063480192	0.0000544806
+1	0	4.639177412	3.129300000	3.390000000	-0.0029631684	0.0039165754	0.0008734114
+1	1	3.389977412	4.012700000	3.390000000	0.0033883249	-0.0023345316	-0.0002328453
+MeanForce:	0.00632111493711
+0	0	4.639177412	2.500000000	4.280000000	-0.0038986537	-0.0019259087	0.0071101077
+0	1	4.639177412	2.500000000	2.500000000	-0.0042382046	0.0000738920	-0.0047750817
+0	2	5.529131075	3.758650838	3.390000000	0.0006415129	0.0061375814	-0.0000687075
+0	3	3.389977412	4.642000000	4.280000000	0.0039680455	0.0008700996	0.0052960327
+0	4	3.389977412	4.642000000	2.500000000	0.0037989244	0.0009135062	-0.0052316941
+0	5	2.500000000	3.383382746	3.390000000	-0.0013149433	-0.0063612555	-0.0000116989
+1	0	4.639177412	3.129300000	3.390000000	-0.0027850162	0.0030732414	-0.0018873675
+1	1	3.389977412	4.012700000	3.390000000	0.0038283350	-0.0027811564	-0.0004315907
+MeanForce:	0.00623739577617
+0	0	4.639177412	2.500000000	4.280000000	-0.0035970609	-0.0008831990	0.0049161486
+0	1	4.639177412	2.500000000	2.500000000	-0.0041456575	-0.0004248203	-0.0046039852
+0	2	5.529131075	3.758650838	3.390000000	0.0018314709	0.0072273451	0.0001353699
+0	3	3.389977412	4.642000000	4.280000000	0.0040639066	0.0015795448	0.0072088082
+0	4	3.389977412	4.642000000	2.500000000	0.0038154604	-0.0000719414	-0.0038535047
+0	5	2.500000000	3.383382746	3.390000000	-0.0014681646	-0.0069931705	0.0004111597
+1	0	4.639177412	3.129300000	3.390000000	-0.0044784602	0.0008387866	0.0002993115
+1	1	3.389977412	4.012700000	3.390000000	0.0039785053	-0.0012725454	-0.0045133081
+MeanForce:	0.00644294881041
+0	0	4.639177412	2.500000000	4.280000000	-0.0043277490	-0.0012867425	0.0050578224
+0	1	4.639177412	2.500000000	2.500000000	-0.0042179534	-0.0004807694	-0.0044590925
+0	2	5.529131075	3.758650838	3.390000000	-0.0004861911	0.0057860959	-0.0003546595
+0	3	3.389977412	4.642000000	4.280000000	0.0037750616	0.0013217657	0.0059062208
+0	4	3.389977412	4.642000000	2.500000000	0.0039925714	0.0003352285	-0.0040021681
+0	5	2.500000000	3.383382746	3.390000000	-0.0021060525	-0.0070748851	0.0003303436
+1	0	4.639177412	3.129300000	3.390000000	-0.0006559241	0.0027170191	0.0000178432
+1	1	3.389977412	4.012700000	3.390000000	0.0040262371	-0.0013177122	-0.0024963098
+MeanForce:	0.00583144138863
+0	0	4.639177412	2.500000000	4.280000000	-0.0040210960	-0.0016591208	0.0065177804
+0	1	4.639177412	2.500000000	2.500000000	-0.0037004267	-0.0001378242	-0.0037713235
+0	2	5.529131075	3.758650838	3.390000000	0.0015712239	0.0068376378	0.0001447280
+0	3	3.389977412	4.642000000	4.280000000	0.0037547021	0.0014230961	0.0057287605
+0	4	3.389977412	4.642000000	2.500000000	0.0042836604	0.0007499639	-0.0052045628
+0	5	2.500000000	3.383382746	3.390000000	-0.0013142287	-0.0062596251	0.0000602910
+1	0	4.639177412	3.129300000	3.390000000	-0.0047051122	0.0026947828	-0.0035415111
+1	1	3.389977412	4.012700000	3.390000000	0.0041312772	-0.0036489106	0.0000658376
+MeanForce:	0.00653773881343
+0	0	4.639177412	2.500000000	4.280000000	-0.0037707980	-0.0012557060	0.0050252624
+0	1	4.639177412	2.500000000	2.500000000	-0.0038763855	-0.0005762438	-0.0042527205
+0	2	5.529131075	3.758650838	3.390000000	0.0027734696	0.0075540079	-0.0000292088
+0	3	3.389977412	4.642000000	4.280000000	0.0042360874	0.0000018008	0.0038349746
+0	4	3.389977412	4.642000000	2.500000000	0.0042002080	0.0009728295	-0.0055832181
+0	5	2.500000000	3.383382746	3.390000000	-0.0008976510	-0.0067713631	-0.0001946511
+1	0	4.639177412	3.129300000	3.390000000	-0.0049835403	0.0009983011	-0.0007701290
+1	1	3.389977412	4.012700000	3.390000000	0.0023186097	-0.0009236265	0.0019696905
+MeanForce:	0.00601984485725
+0	0	4.639177412	2.500000000	4.280000000	-0.0036504053	0.0002524772	0.0040837644
+0	1	4.639177412	2.500000000	2.500000000	-0.0038671416	0.0000651729	-0.0044527481
+0	2	5.529131075	3.758650838	3.390000000	0.0029218281	0.0073902391	0.0000370802
+0	3	3.389977412	4.642000000	4.280000000	0.0035969777	0.0015507265	0.0059671065
+0	4	3.389977412	4.642000000	2.500000000	0.0040368105	0.0014898987	-0.0054466079
+0	5	2.500000000	3.383382746	3.390000000	-0.0013766114	-0.0066063720	0.0004156118
+1	0	4.639177412	3.129300000	3.390000000	-0.0064700243	-0.0000686354	0.0004480053
+1	1	3.389977412	4.012700000	3.390000000	0.0048085663	-0.0040735070	-0.0010522122
+MeanForce:	0.00663044602203
+0	0	4.639177412	2.500000000	4.280000000	-0.0039951912	-0.0007226541	0.0055312397
+0	1	4.639177412	2.500000000	2.500000000	-0.0040998694	0.0004876032	-0.0034623733
+0	2	5.529131075	3.758650838	3.390000000	0.0019132548	0.0073454067	0.0002050286
+0	3	3.389977412	4.642000000	4.280000000	0.0039605058	0.0011361306	0.0053377023
+0	4	3.389977412	4.642000000	2.500000000	0.0041215725	0.0004462283	-0.0044181309
+0	5	2.500000000	3.383382746	3.390000000	0.0018077362	-0.0047450161	0.0000280828
+1	0	4.639177412	3.129300000	3.390000000	-0.0035844035	-0.0005953114	-0.0024401285
+1	1	3.389977412	4.012700000	3.390000000	-0.0001236051	-0.0033523873	-0.0007814207
+MeanForce:	0.00569295347654
+0	0	4.639177412	2.500000000	4.280000000	-0.0037672773	-0.0003156760	0.0042186099
+0	1	4.639177412	2.500000000	2.500000000	-0.0037668968	-0.0014446809	-0.0065560425
+0	2	5.529131075	3.758650838	3.390000000	0.0019135499	0.0071749613	-0.0003569763
+0	3	3.389977412	4.642000000	4.280000000	0.0039883714	0.0002062760	0.0042452561
+0	4	3.389977412	4.642000000	2.500000000	0.0038073582	-0.0006413921	-0.0025538106
+0	5	2.500000000	3.383382746	3.390000000	-0.0012478621	-0.0067444824	0.0001693317
+1	0	4.639177412	3.129300000	3.390000000	-0.0053263955	0.0017345742	0.0031993632
+1	1	3.389977412	4.012700000	3.390000000	0.0043991523	0.0000304198	-0.0023657316
+MeanForce:	0.00619521343566
+0	0	4.639177412	2.500000000	4.280000000	-0.0034933299	-0.0002059472	0.0041333297
+0	1	4.639177412	2.500000000	2.500000000	-0.0036546467	-0.0001547679	-0.0042886332
+0	2	5.529131075	3.758650838	3.390000000	0.0002787992	0.0055886340	-0.0000536324
+0	3	3.389977412	4.642000000	4.280000000	0.0041308520	0.0005171868	0.0050043958
+0	4	3.389977412	4.642000000	2.500000000	0.0037253824	0.0001856222	-0.0045240719
+0	5	2.500000000	3.383382746	3.390000000	-0.0008555153	-0.0062725439	-0.0002194782
+1	0	4.639177412	3.129300000	3.390000000	-0.0028831438	0.0013509987	0.0004850545
+1	1	3.389977412	4.012700000	3.390000000	0.0027516021	-0.0010091826	-0.0005369643
+MeanForce:	0.00519451934474
+0	0	4.639177412	2.500000000	4.280000000	-0.0039397368	-0.0008024197	0.0056740378
+0	1	4.639177412	2.500000000	2.500000000	-0.0039489119	0.0003454006	-0.0032205768
+0	2	5.529131075	3.758650838	3.390000000	0.0008516403	0.0068363975	0.0004279522
+0	3	3.389977412	4.642000000	4.280000000	0.0035005610	-0.0002922275	0.0031910092
+0	4	3.389977412	4.642000000	2.500000000	0.0036378254	0.0006311919	-0.0049638567
+0	5	2.500000000	3.383382746	3.390000000	-0.0029927420	-0.0079373296	-0.0001575715
+1	0	4.639177412	3.129300000	3.390000000	-0.0036757187	0.0001926228	-0.0033923391
+1	1	3.389977412	4.012700000	3.390000000	0.0065670825	0.0010263640	0.0024413450
+MeanForce:	0.00630837761989
+0	0	4.639177412	2.500000000	4.280000000	-0.0039478453	-0.0007073642	0.0050141937
+0	1	4.639177412	2.500000000	2.500000000	-0.0042104488	-0.0006816807	-0.0050600201
+0	2	5.529131075	3.758650838	3.390000000	0.0013462072	0.0065674710	0.0000588299
+0	3	3.389977412	4.642000000	4.280000000	0.0045662801	0.0010208532	0.0049788232
+0	4	3.389977412	4.642000000	2.500000000	0.0040090916	0.0016237399	-0.0055031839
+0	5	2.500000000	3.383382746	3.390000000	-0.0012569047	-0.0066023285	-0.0001480955
+1	0	4.639177412	3.129300000	3.390000000	-0.0037340547	0.0026309169	0.0004017690
+1	1	3.389977412	4.012700000	3.390000000	0.0032276746	-0.0038516076	0.0002576838
+MeanForce:	0.00623935820288
+0	0	4.639177412	2.500000000	4.280000000	-0.0038504459	-0.0010507410	0.0060538179
+0	1	4.639177412	2.500000000	2.500000000	-0.0038263041	-0.0004511504	-0.0048576503
+0	2	5.529131075	3.758650838	3.390000000	0.0006899958	0.0059179077	0.0001573021
+0	3	3.389977412	4.642000000	4.280000000	0.0042118972	0.0003692564	0.0046899799
+0	4	3.389977412	4.642000000	2.500000000	0.0046597890	0.0000291691	-0.0041021584
+0	5	2.500000000	3.383382746	3.390000000	-0.0012534206	-0.0072122707	0.0002768999
+1	0	4.639177412	3.129300000	3.390000000	-0.0018168735	0.0017707621	-0.0015978994
+1	1	3.389977412	4.012700000	3.390000000	0.0011853621	0.0006270668	-0.0006202918
+MeanForce:	0.0054669250787
+0	0	4.639177412	2.500000000	4.280000000	-0.0039715070	-0.0014832760	0.0057498547
+0	1	4.639177412	2.500000000	2.500000000	-0.0037386524	-0.0010301871	-0.0051989772
+0	2	5.529131075	3.758650838	3.390000000	0.0003963933	0.0056690869	-0.0001378059
+0	3	3.389977412	4.642000000	4.280000000	0.0039408052	0.0003391202	0.0042317288
+0	4	3.389977412	4.642000000	2.500000000	0.0040849241	0.0020808689	-0.0063067456
+0	5	2.500000000	3.383382746	3.390000000	0.0003243098	-0.0054281710	0.0002832554
+1	0	4.639177412	3.129300000	3.390000000	-0.0029421398	0.0041745878	-0.0003853196
+1	1	3.389977412	4.012700000	3.390000000	0.0019058668	-0.0043220298	0.0017640093
+MeanForce:	0.00606411122112
+0	0	4.639177412	2.500000000	4.280000000	-0.0038594750	-0.0008885702	0.0051847588
+0	1	4.639177412	2.500000000	2.500000000	-0.0035639530	-0.0012378632	-0.0057890846
+0	2	5.529131075	3.758650838	3.390000000	0.0012162814	0.0067790961	-0.0002332087
+0	3	3.389977412	4.642000000	4.280000000	0.0039385515	-0.0000832512	0.0044422220
+0	4	3.389977412	4.642000000	2.500000000	0.0039970327	0.0011587344	-0.0063162137
+0	5	2.500000000	3.383382746	3.390000000	-0.0015016479	-0.0072791519	-0.0000572120
+1	0	4.639177412	3.129300000	3.390000000	-0.0053855568	0.0026621117	0.0007140888
+1	1	3.389977412	4.012700000	3.390000000	0.0051587672	-0.0011111057	0.0020546494
+MeanForce:	0.00662154871983
+0	0	4.639177412	2.500000000	4.280000000	-0.0037674693	-0.0024398406	0.0070291298
+0	1	4.639177412	2.500000000	2.500000000	-0.0039197956	-0.0011271526	-0.0048231832
+0	2	5.529131075	3.758650838	3.390000000	0.0009271758	0.0056769653	0.0002359095
+0	3	3.389977412	4.642000000	4.280000000	0.0040369953	0.0010039915	0.0055436825
+0	4	3.389977412	4.642000000	2.500000000	0.0041314253	-0.0003479211	-0.0036595928
+0	5	2.500000000	3.383382746	3.390000000	-0.0010805862	-0.0064328994	0.0000172607
+1	0	4.639177412	3.129300000	3.390000000	-0.0045717144	0.0062701489	-0.0025561677
+1	1	3.389977412	4.012700000	3.390000000	0.0042439691	-0.0026032920	-0.0017870388
+MeanForce:	0.00660718002374
+0	0	4.639177412	2.500000000	4.280000000	-0.0042252285	-0.0010910983	0.0057503269
+0	1	4.639177412	2.500000000	2.500000000	-0.0035991303	-0.0006770914	-0.0052005584
+0	2	5.529131075	3.758650838	3.390000000	0.0026953620	0.0074799441	-0.0003496986
+0	3	3.389977412	4.642000000	4.280000000	0.0040082891	0.0008421548	0.0051186951
+0	4	3.389977412	4.642000000	2.500000000	0.0037052754	0.0007780480	-0.0052462425
+0	5	2.500000000	3.383382746	3.390000000	-0.0013840489	-0.0066245453	-0.0002769216
+1	0	4.639177412	3.129300000	3.390000000	-0.0045975873	0.0009924552	-0.0003737696
+1	1	3.389977412	4.012700000	3.390000000	0.0033970685	-0.0016998673	0.0005781686
+MeanForce:	0.00623713981274
+0	0	4.639177412	2.500000000	4.280000000	-0.0040703136	-0.0009153448	0.0051986952
+0	1	4.639177412	2.500000000	2.500000000	-0.0041825807	-0.0005764565	-0.0046964207
+0	2	5.529131075	3.758650838	3.390000000	0.0013975832	0.0066387984	0.0000455435
+0	3	3.389977412	4.642000000	4.280000000	0.0038845447	-0.0009871889	0.0035437079
+0	4	3.389977412	4.642000000	2.500000000	0.0040893439	0.0002499795	-0.0048342596
+0	5	2.500000000	3.383382746	3.390000000	-0.0012601956	-0.0061678022	0.0003148586
+1	0	4.639177412	3.129300000	3.390000000	-0.0027794274	0.0020281124	-0.0004300506
+1	1	3.389977412	4.012700000	3.390000000	0.0029210454	-0.0002700979	0.0008579258
+MeanForce:	0.00553489884736
+0	0	4.639177412	2.500000000	4.280000000	-0.0042985530	-0.0002102421	0.0043918741
+0	1	4.639177412	2.500000000	2.500000000	-0.0037806278	0.0008518833	-0.0031782955
+0	2	5.529131075	3.758650838	3.390000000	0.0010823700	0.0063109245	-0.0003816300
+0	3	3.389977412	4.642000000	4.280000000	0.0041865713	0.0005514094	0.0048406131
+0	4	3.389977412	4.642000000	2.500000000	0.0041071427	0.0005646881	-0.0049404893
+0	5	2.500000000	3.383382746	3.390000000	-0.0008840313	-0.0064552863	-0.0000545040
+1	0	4.639177412	3.129300000	3.390000000	-0.0034253930	0.0005463133	-0.0009107674
+1	1	3.389977412	4.012700000	3.390000000	0.0030125210	-0.0021596902	0.0002331991
+MeanForce:	0.00553307866531
+0	0	4.639177412	2.500000000	4.280000000	-0.0041046922	0.0004757742	0.0029537170
+0	1	4.639177412	2.500000000	2.500000000	-0.0037670619	-0.0015519431	-0.0053243990
+0	2	5.529131075	3.758650838	3.390000000	0.0014243953	0.0066726512	0.0000680060
+0	3	3.389977412	4.642000000	4.280000000	0.0040345728	0.0006053932	0.0048059595
+0	4	3.389977412	4.642000000	2.500000000	0.0042037242	0.0005619908	-0.0048707110
+0	5	2.500000000	3.383382746	3.390000000	-0.0007577305	-0.0064417971	0.0000117778
+1	0	4.639177412	3.129300000	3.390000000	-0.0036072612	0.0013917931	0.0019248042
+1	1	3.389977412	4.012700000	3.390000000	0.0025740536	-0.0017138623	0.0004308455
+MeanForce:	0.00566213205865
+0	0	4.639177412	2.500000000	4.280000000	-0.0044094848	-0.0005932412	0.0051860982
+0	1	4.639177412	2.500000000	2.500000000	-0.0038605839	-0.0010512049	-0.0054972075
+0	2	5.529131075	3.758650838	3.390000000	0.0002254570	0.0055774919	-0.0001333317
+0	3	3.389977412	4.642000000	4.280000000	0.0039426553	-0.0001389531	0.0028653157
+0	4	3.389977412	4.642000000	2.500000000	0.0041911741	0.0015309369	-0.0062261659
+0	5	2.500000000	3.383382746	3.390000000	-0.0006068893	-0.0058148958	-0.0004061917
+1	0	4.639177412	3.129300000	3.390000000	-0.0018998671	0.0036542959	-0.0003029644
+1	1	3.389977412	4.012700000	3.390000000	0.0024175386	-0.0031644296	0.0045144473
+MeanForce:	0.00597023324441
+0	0	4.639177412	2.500000000	4.280000000	-0.0036793042	-0.0001924090	0.0050457578
+0	1	4.639177412	2.500000000	2.500000000	-0.0037859279	-0.0009967649	-0.0056444144
+0	2	5.529131075	3.758650838	3.390000000	0.0025370434	0.0070082416	0.0003612071
+0	3	3.389977412	4.642000000	4.280000000	0.0042251588	0.0001477867	0.0041906353
+0	4	3.389977412	4.642000000	2.500000000	0.0040102560	0.0011304847	-0.0060927088
+0	5	2.500000000	3.383382746	3.390000000	0.0000457178	-0.0057221364	-0.0003286953
+1	0	4.639177412	3.129300000	3.390000000	-0.0057218309	0.0017937898	-0.0000237299
+1	1	3.389977412	4.012700000	3.390000000	0.0023688870	-0.0031689925	0.0024919482
+MeanForce:	0.0062896260177
+0	0	4.639177412	2.500000000	4.280000000	-0.0039807794	0.0002012888	0.0035604649
+0	1	4.639177412	2.500000000	2.500000000	-0.0043104236	-0.0013287555	-0.0063215355
+0	2	5.529131075	3.758650838	3.390000000	0.0004932909	0.0059740692	-0.0001430867
+0	3	3.389977412	4.642000000	4.280000000	0.0042483071	0.0000504889	0.0043670975
+0	4	3.389977412	4.642000000	2.500000000	0.0037210952	0.0007241390	-0.0048980431
+0	5	2.500000000	3.383382746	3.390000000	-0.0007638703	-0.0065465921	-0.0000599265
+1	0	4.639177412	3.129300000	3.390000000	-0.0016903383	0.0017701441	0.0035534273
+1	1	3.389977412	4.012700000	3.390000000	0.0022827184	-0.0008447824	-0.0000583979
+MeanForce:	0.00559171196982
+0	0	4.639177412	2.500000000	4.280000000	-0.0042348365	-0.0002248642	0.0050798741
+0	1	4.639177412	2.500000000	2.500000000	-0.0041295132	-0.0008985919	-0.0058449846
+0	2	5.529131075	3.758650838	3.390000000	-0.0007377511	0.0052327690	0.0000287698
+0	3	3.389977412	4.642000000	4.280000000	0.0037640115	0.0014600717	0.0062518134
+0	4	3.389977412	4.642000000	2.500000000	0.0038036497	0.0005019672	-0.0045211929
+0	5	2.500000000	3.383382746	3.390000000	-0.0011771332	-0.0060338643	0.0001938480
+1	0	4.639177412	3.129300000	3.390000000	-0.0013772134	0.0035176582	0.0007618052
+1	1	3.389977412	4.012700000	3.390000000	0.0040887862	-0.0035551457	-0.0019499330
+MeanForce:	0.00603116171204
+0	0	4.639177412	2.500000000	4.280000000	-0.0043606365	-0.0017262774	0.0060073574
+0	1	4.639177412	2.500000000	2.500000000	-0.0041419566	-0.0015404417	-0.0056447224
+0	2	5.529131075	3.758650838	3.390000000	-0.0008908071	0.0053880646	-0.0000383998
+0	3	3.389977412	4.642000000	4.280000000	0.0044009408	-0.0000812366	0.0041246425
+0	4	3.389977412	4.642000000	2.500000000	0.0039649893	-0.0000135556	-0.0046540237
+0	5	2.500000000	3.383382746	3.390000000	-0.0006962575	-0.0061959058	-0.0004160142
+1	0	4.639177412	3.129300000	3.390000000	0.0001137984	0.0045942113	-0.0004399135
+1	1	3.389977412	4.012700000	3.390000000	0.0016099292	-0.0004248587	0.0010610736
+MeanForce:	0.00565467749267
+0	0	4.639177412	2.500000000	4.280000000	-0.0040099169	-0.0007553292	0.0045763384
+0	1	4.639177412	2.500000000	2.500000000	-0.0039044319	-0.0019409018	-0.0066054608
+0	2	5.529131075	3.758650838	3.390000000	0.0001424737	0.0054626340	-0.0002025032
+0	3	3.389977412	4.642000000	4.280000000	0.0040446051	0.0003393238	0.0047640012
+0	4	3.389977412	4.642000000	2.500000000	0.0038805606	0.0010285252	-0.0056845376
+0	5	2.500000000	3.383382746	3.390000000	-0.0038065346	-0.0079999182	-0.0000270154
+1	0	4.639177412	3.129300000	3.390000000	-0.0028022049	0.0050693181	0.0023975157
+1	1	3.389977412	4.012700000	3.390000000	0.0064554489	-0.0012036519	0.0007816616
+MeanForce:	0.00680917732964
+0	0	4.639177412	2.500000000	4.280000000	-0.0042398990	-0.0011546825	0.0058758418
+0	1	4.639177412	2.500000000	2.500000000	-0.0042340119	-0.0000154844	-0.0035311198
+0	2	5.529131075	3.758650838	3.390000000	0.0001420967	0.0056295482	0.0003535347
+0	3	3.389977412	4.642000000	4.280000000	0.0040157595	0.0012661897	0.0058518882
+0	4	3.389977412	4.642000000	2.500000000	0.0041960663	0.0020738132	-0.0074883787
+0	5	2.500000000	3.383382746	3.390000000	-0.0008227861	-0.0060589124	-0.0001674043
+1	0	4.639177412	3.129300000	3.390000000	-0.0010569341	0.0027375840	-0.0032021442
+1	1	3.389977412	4.012700000	3.390000000	0.0019997088	-0.0044780559	0.0023077824
+MeanForce:	0.00630167818409
+0	0	4.639177412	2.500000000	4.280000000	-0.0045170092	-0.0012667711	0.0059628402
+0	1	4.639177412	2.500000000	2.500000000	-0.0043520440	-0.0013182337	-0.0058085230
+0	2	5.529131075	3.758650838	3.390000000	0.0017823022	0.0072164904	0.0000553675
+0	3	3.389977412	4.642000000	4.280000000	0.0038720341	0.0009592499	0.0050989200
+0	4	3.389977412	4.642000000	2.500000000	0.0042773086	0.0012866564	-0.0055733716
+0	5	2.500000000	3.383382746	3.390000000	-0.0012171622	-0.0065307745	0.0002192776
+1	0	4.639177412	3.129300000	3.390000000	-0.0034967610	0.0031373714	-0.0004860393
+1	1	3.389977412	4.012700000	3.390000000	0.0036513316	-0.0034839888	0.0005315286
+MeanForce:	0.00655728129894
+0	0	4.639177412	2.500000000	4.280000000	-0.0040661548	-0.0006720565	0.0044302279
+0	1	4.639177412	2.500000000	2.500000000	-0.0040555024	-0.0017925389	-0.0068413480
+0	2	5.529131075	3.758650838	3.390000000	0.0012180140	0.0059790557	-0.0004254387
+0	3	3.389977412	4.642000000	4.280000000	0.0045101780	0.0017433535	0.0068753604
+0	4	3.389977412	4.642000000	2.500000000	0.0043671053	0.0008500447	-0.0051450471
+0	5	2.500000000	3.383382746	3.390000000	0.0009773482	-0.0048273161	0.0001538339
+1	0	4.639177412	3.129300000	3.390000000	-0.0027161786	0.0042579108	0.0033450432
+1	1	3.389977412	4.012700000	3.390000000	-0.0002348096	-0.0055384531	-0.0023926316
+MeanForce:	0.00656882005826
+0	0	4.639177412	2.500000000	4.280000000	-0.0040576432	-0.0007703050	0.0050889220
+0	1	4.639177412	2.500000000	2.500000000	-0.0037957958	-0.0007953728	-0.0050424965
+0	2	5.529131075	3.758650838	3.390000000	0.0007204141	0.0062433443	-0.0000590805
+0	3	3.389977412	4.642000000	4.280000000	0.0034390039	0.0004551487	0.0051261326
+0	4	3.389977412	4.642000000	2.500000000	0.0039952574	-0.0001449128	-0.0045956085
+0	5	2.500000000	3.383382746	3.390000000	-0.0008162245	-0.0061999207	0.0001477480
+1	0	4.639177412	3.129300000	3.390000000	-0.0026588191	0.0018622474	-0.0004010104
+1	1	3.389977412	4.012700000	3.390000000	0.0031738072	-0.0006502291	-0.0002646068
+MeanForce:	0.00553221615463
+0	0	4.639177412	2.500000000	4.280000000	-0.0041556347	-0.0004196135	0.0040448132
+0	1	4.639177412	2.500000000	2.500000000	-0.0041805078	-0.0010242251	-0.0052420582
+0	2	5.529131075	3.758650838	3.390000000	0.0013749034	0.0068922865	-0.0001583076
+0	3	3.389977412	4.642000000	4.280000000	0.0037878305	0.0011089349	0.0054133604
+0	4	3.389977412	4.642000000	2.500000000	0.0033341270	0.0014419772	-0.0059917011
+0	5	2.500000000	3.383382746	3.390000000	-0.0008231046	-0.0055946426	-0.0002759668
+1	0	4.639177412	3.129300000	3.390000000	-0.0045992541	0.0027327684	0.0016004023
+1	1	3.389977412	4.012700000	3.390000000	0.0052616404	-0.0051374858	0.0006094579
+MeanForce:	0.00649473110022
+0	0	4.639177412	2.500000000	4.280000000	-0.0040339036	0.0000097914	0.0043439090
+0	1	4.639177412	2.500000000	2.500000000	-0.0042655436	-0.0004477766	-0.0049046810
+0	2	5.529131075	3.758650838	3.390000000	0.0016639798	0.0071378250	0.0001372316
+0	3	3.389977412	4.642000000	4.280000000	0.0040608891	0.0011316244	0.0058690759
+0	4	3.389977412	4.642000000	2.500000000	0.0039174655	-0.0006181739	-0.0037693985
+0	5	2.500000000	3.383382746	3.390000000	-0.0023754211	-0.0073599436	-0.0002874492
+1	0	4.639177412	3.129300000	3.390000000	-0.0034419132	0.0003161497	0.0003955870
+1	1	3.389977412	4.012700000	3.390000000	0.0044744470	-0.0001694965	-0.0017842749
+MeanForce:	0.00606372836928
+0	0	4.639177412	2.500000000	4.280000000	-0.0041453368	-0.0005902739	0.0049195351
+0	1	4.639177412	2.500000000	2.500000000	-0.0044391968	-0.0002368532	-0.0043087493
+0	2	5.529131075	3.758650838	3.390000000	0.0008486639	0.0060321276	0.0002318024
+0	3	3.389977412	4.642000000	4.280000000	0.0040664956	0.0015567878	0.0056508298
+0	4	3.389977412	4.642000000	2.500000000	0.0040059281	0.0003078618	-0.0037787882
+0	5	2.500000000	3.383382746	3.390000000	-0.0005600770	-0.0055229116	0.0000545387
+1	0	4.639177412	3.129300000	3.390000000	-0.0010187292	0.0018343308	-0.0007184674
+1	1	3.389977412	4.012700000	3.390000000	0.0012422522	-0.0033810691	-0.0020507011
+MeanForce:	0.00541384276244
+0	0	4.639177412	2.500000000	4.280000000	-0.0042332272	0.0010005892	0.0030098076
+0	1	4.639177412	2.500000000	2.500000000	-0.0040844666	-0.0003554264	-0.0052888039
+0	2	5.529131075	3.758650838	3.390000000	0.0011486709	0.0071425990	-0.0002386823
+0	3	3.389977412	4.642000000	4.280000000	0.0039655325	0.0004690718	0.0045571661
+0	4	3.389977412	4.642000000	2.500000000	0.0038761447	0.0018064926	-0.0064238774
+0	5	2.500000000	3.383382746	3.390000000	-0.0009919729	-0.0063709940	-0.0000171583
+1	0	4.639177412	3.129300000	3.390000000	-0.0018609042	-0.0018029321	0.0026321820
+1	1	3.389977412	4.012700000	3.390000000	0.0021802228	-0.0018894000	0.0017693663
+MeanForce:	0.00581521195562
+0	0	4.639177412	2.500000000	4.280000000	-0.0037807193	-0.0003826865	0.0043507933
+0	1	4.639177412	2.500000000	2.500000000	-0.0044078197	-0.0008013666	-0.0049025921
+0	2	5.529131075	3.758650838	3.390000000	-0.0006560504	0.0053083441	0.0003465830
+0	3	3.389977412	4.642000000	4.280000000	0.0039948022	0.0006332554	0.0049841278
+0	4	3.389977412	4.642000000	2.500000000	0.0042975485	0.0006978535	-0.0048569059
+0	5	2.500000000	3.383382746	3.390000000	-0.0006874319	-0.0061778502	0.0002760609
+1	0	4.639177412	3.129300000	3.390000000	-0.0017649526	0.0035181978	0.0003792968
+1	1	3.389977412	4.012700000	3.390000000	0.0030046232	-0.0027957475	-0.0005773637
+MeanForce:	0.00563004167241
+0	0	4.639177412	2.500000000	4.280000000	-0.0039354246	-0.0005616723	0.0049036435
+0	1	4.639177412	2.500000000	2.500000000	-0.0038224666	-0.0009000461	-0.0054060048
+0	2	5.529131075	3.758650838	3.390000000	0.0006686842	0.0061713905	-0.0000456350
+0	3	3.389977412	4.642000000	4.280000000	0.0041174023	0.0024480565	0.0065231046
+0	4	3.389977412	4.642000000	2.500000000	0.0039130488	0.0012239282	-0.0052681873
+0	5	2.500000000	3.383382746	3.390000000	-0.0008111449	-0.0066347052	-0.0003127083
+1	0	4.639177412	3.129300000	3.390000000	-0.0036126359	0.0024624210	0.0004307965
+1	1	3.389977412	4.012700000	3.390000000	0.0034825367	-0.0042093726	-0.0008250093
+MeanForce:	0.00632255802273
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment07/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	14.44	0.52	0.16	0.00	0.01	0.00	0.15	0.14	0.14	0.00	0.01	0.36	0.00	0.00	0.00	0.32	0.00	0.32	0.32	0.00	0.00	0.00	0.00	0.00	
+Wall	19.39	0.57	0.16	0.00	0.01	0.00	0.15	0.14	0.14	0.00	0.01	0.41	0.00	0.00	0.00	0.33	0.00	0.32	0.32	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-78.7929897699
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	1.160490e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,9 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.002769e-03	2.204676e-03	8.853346e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.002769e-03	2.204676e-03	-8.853346e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	3.000000e+00	1.249200e+00	8.833492e-01	0.000000e+00	-4.002677e-03	-2.204555e-03	-8.853079e-04	
+0.000000e+00	3.000000e+00	1.249200e+00	8.833492e-01	0.000000e+00	-4.002677e-03	-2.204555e-03	8.853079e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.194808e-03	2.250962e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249200e+00	8.833492e-01	0.000000e+00	-3.197248e-03	-2.249437e-03	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,343 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389953664	2.500000000	4.280000000	0.0040027690	-0.0007385959	0.0050512289
+0	1	3.389953664	2.500000000	2.500000000	0.0040027690	-0.0007385959	-0.0050512289
+0	2	2.500000000	3.758650838	3.390000000	-0.0010336375	0.0064054060	-0.0000000000
+0	3	4.639153664	4.642000000	2.500000000	-0.0040014586	0.0007378221	-0.0050513141
+0	4	4.639153664	4.642000000	4.280000000	-0.0040014586	0.0007378221	0.0050513141
+0	5	5.529131075	3.383382746	3.390000000	0.0010361235	-0.0064016136	-0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	0.0031948076	0.0022445009	-0.0000000000
+1	1	4.639153664	4.012700000	3.390000000	-0.0031999144	-0.0022467458	-0.0000000000
+MeanForce:	0.00584178765527
+0	0	3.389953664	2.500000000	4.280000000	0.0040027705	-0.0007385941	0.0050512279
+0	1	3.389953664	2.500000000	2.500000000	0.0040027705	-0.0007385941	-0.0050512279
+0	2	2.500000000	3.758650838	3.390000000	-0.0010336359	0.0064054064	-0.0000000000
+0	3	4.639153664	4.642000000	2.500000000	-0.0040014602	0.0007378204	-0.0050513131
+0	4	4.639153664	4.642000000	4.280000000	-0.0040014602	0.0007378204	0.0050513131
+0	5	5.529131075	3.383382746	3.390000000	0.0010361219	-0.0064016140	-0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	0.0031948084	0.0022445020	-0.0000000000
+1	1	4.639153664	4.012700000	3.390000000	-0.0031999151	-0.0022467469	-0.0000000000
+MeanForce:	0.00584178799088
+0	0	3.389953664	2.500000000	4.280000000	0.0036929875	-0.0014871855	0.0063195735
+0	1	3.389953664	2.500000000	2.500000000	0.0035700852	-0.0005257904	-0.0044215208
+0	2	2.500000000	3.758650838	3.390000000	-0.0015064103	0.0063076248	0.0002070925
+0	3	4.639153664	4.642000000	2.500000000	-0.0040382543	0.0004684880	-0.0047793006
+0	4	4.639153664	4.642000000	4.280000000	-0.0036071492	0.0005321896	0.0048041579
+0	5	5.529131075	3.383382746	3.390000000	-0.0004527293	-0.0055651348	0.0001821514
+1	0	3.389953664	3.129300000	3.390000000	0.0051944663	0.0030459087	-0.0025087343
+1	1	4.639153664	4.012700000	3.390000000	-0.0028529960	-0.0027761004	0.0001965803
+MeanForce:	0.00600819431036
+0	0	3.389953664	2.500000000	4.280000000	0.0042904263	-0.0005440844	0.0052446828
+0	1	3.389953664	2.500000000	2.500000000	0.0040760659	0.0004627176	-0.0043869393
+0	2	2.500000000	3.758650838	3.390000000	-0.0015963096	0.0068598502	-0.0003676666
+0	3	4.639153664	4.642000000	2.500000000	-0.0039006940	0.0008996530	-0.0050889350
+0	4	4.639153664	4.642000000	4.280000000	-0.0039805252	0.0013079671	0.0055763343
+0	5	5.529131075	3.383382746	3.390000000	0.0004750152	-0.0060365849	-0.0000579552
+1	0	3.389953664	3.129300000	3.390000000	0.0039952248	0.0008694182	-0.0003675252
+1	1	4.639153664	4.012700000	3.390000000	-0.0033592035	-0.0038189368	-0.0005519959
+MeanForce:	0.00607289306263
+0	0	3.389953664	2.500000000	4.280000000	0.0043634493	-0.0007789011	0.0050791360
+0	1	3.389953664	2.500000000	2.500000000	0.0035928972	-0.0006327851	-0.0046785757
+0	2	2.500000000	3.758650838	3.390000000	-0.0031132702	0.0077924172	-0.0002842858
+0	3	4.639153664	4.642000000	2.500000000	-0.0041104077	0.0004624432	-0.0047004663
+0	4	4.639153664	4.642000000	4.280000000	-0.0039884398	0.0009468514	0.0052417607
+0	5	5.529131075	3.383382746	3.390000000	0.0013878669	-0.0066291871	-0.0000056570
+1	0	3.389953664	3.129300000	3.390000000	0.0052792397	0.0008419339	-0.0005333234
+1	1	4.639153664	4.012700000	3.390000000	-0.0034113353	-0.0020027724	-0.0001185885
+MeanForce:	0.00626109627373
+0	0	3.389953664	2.500000000	4.280000000	0.0039652124	-0.0000147366	0.0041991346
+0	1	3.389953664	2.500000000	2.500000000	0.0039550758	-0.0003865345	-0.0048938587
+0	2	2.500000000	3.758650838	3.390000000	-0.0013105820	0.0073072349	-0.0000923876
+0	3	4.639153664	4.642000000	2.500000000	-0.0035315923	0.0003674751	-0.0052570570
+0	4	4.639153664	4.642000000	4.280000000	-0.0034615214	0.0004808112	0.0056483465
+0	5	5.529131075	3.383382746	3.390000000	0.0023978761	-0.0073819171	0.0001473630
+1	0	3.389953664	3.129300000	3.390000000	0.0037163334	-0.0006739038	0.0009026528
+1	1	4.639153664	4.012700000	3.390000000	-0.0057308019	0.0003015708	-0.0006541937
+MeanForce:	0.00623900764901
+0	0	3.389953664	2.500000000	4.280000000	0.0044087005	-0.0013182911	0.0056141728
+0	1	3.389953664	2.500000000	2.500000000	0.0039863620	-0.0009710253	-0.0052913717
+0	2	2.500000000	3.758650838	3.390000000	0.0015699401	0.0047644078	-0.0003015806
+0	3	4.639153664	4.642000000	2.500000000	-0.0039003549	0.0000236705	-0.0038625186
+0	4	4.639153664	4.642000000	4.280000000	-0.0037753720	0.0016968378	0.0062179754
+0	5	5.529131075	3.383382746	3.390000000	0.0011253457	-0.0059941374	0.0000468006
+1	0	3.389953664	3.129300000	3.390000000	0.0000045915	0.0047904085	-0.0001404089
+1	1	4.639153664	4.012700000	3.390000000	-0.0034192129	-0.0029918708	-0.0022830691
+MeanForce:	0.00598942786594
+0	0	3.389953664	2.500000000	4.280000000	0.0039511848	-0.0000308358	0.0047548022
+0	1	3.389953664	2.500000000	2.500000000	0.0038931279	0.0002636712	-0.0038959281
+0	2	2.500000000	3.758650838	3.390000000	-0.0013350859	0.0072882518	0.0001969183
+0	3	4.639153664	4.642000000	2.500000000	-0.0039250496	0.0002039436	-0.0040391107
+0	4	4.639153664	4.642000000	4.280000000	-0.0040152283	0.0004179006	0.0039848414
+0	5	5.529131075	3.383382746	3.390000000	0.0003425768	-0.0065324580	-0.0002202743
+1	0	3.389953664	3.129300000	3.390000000	0.0030480596	-0.0017831378	-0.0013271183
+1	1	4.639153664	4.012700000	3.390000000	-0.0019595854	0.0001726644	0.0005458694
+MeanForce:	0.00534696383397
+0	0	3.389953664	2.500000000	4.280000000	0.0041433503	-0.0011023412	0.0053943055
+0	1	3.389953664	2.500000000	2.500000000	0.0040404801	-0.0010907118	-0.0049979408
+0	2	2.500000000	3.758650838	3.390000000	-0.0011406761	0.0064678568	0.0001254205
+0	3	4.639153664	4.642000000	2.500000000	-0.0040940385	0.0007020058	-0.0055566535
+0	4	4.639153664	4.642000000	4.280000000	-0.0041164328	0.0015453274	0.0058323047
+0	5	5.529131075	3.383382746	3.390000000	0.0008186307	-0.0065793634	-0.0004817864
+1	0	3.389953664	3.129300000	3.390000000	0.0025676346	0.0024819979	-0.0009999555
+1	1	4.639153664	4.012700000	3.390000000	-0.0022189482	-0.0024247717	0.0006843055
+MeanForce:	0.00599166532069
+0	0	3.389953664	2.500000000	4.280000000	0.0040982611	-0.0019506325	0.0075186277
+0	1	3.389953664	2.500000000	2.500000000	0.0041210480	0.0002601407	-0.0034748505
+0	2	2.500000000	3.758650838	3.390000000	-0.0007226713	0.0062886376	0.0004393256
+0	3	4.639153664	4.642000000	2.500000000	-0.0039984540	0.0006447186	-0.0051603488
+0	4	4.639153664	4.642000000	4.280000000	-0.0036899161	0.0004585735	0.0044271167
+0	5	5.529131075	3.383382746	3.390000000	0.0031050377	-0.0076305263	-0.0001100622
+1	0	3.389953664	3.129300000	3.390000000	0.0032615170	0.0030210729	-0.0050754986
+1	1	4.639153664	4.012700000	3.390000000	-0.0061748224	-0.0010919844	0.0014356901
+MeanForce:	0.00678559266424
+0	0	3.389953664	2.500000000	4.280000000	0.0036923216	-0.0001137953	0.0044186771
+0	1	3.389953664	2.500000000	2.500000000	0.0034992334	-0.0003811251	-0.0052262643
+0	2	2.500000000	3.758650838	3.390000000	-0.0015333092	0.0064153888	-0.0003353793
+0	3	4.639153664	4.642000000	2.500000000	-0.0038614458	0.0017090003	-0.0058955895
+0	4	4.639153664	4.642000000	4.280000000	-0.0040050336	0.0011750024	0.0052078970
+0	5	5.529131075	3.383382746	3.390000000	0.0018387130	-0.0071804295	-0.0000648190
+1	0	3.389953664	3.129300000	3.390000000	0.0045793028	0.0009215501	0.0012991104
+1	1	4.639153664	4.012700000	3.390000000	-0.0042097823	-0.0025455916	0.0005963677
+MeanForce:	0.0062259274157
+0	0	3.389953664	2.500000000	4.280000000	0.0036051922	-0.0005610529	0.0051083245
+0	1	3.389953664	2.500000000	2.500000000	0.0040630646	-0.0002486400	-0.0046697373
+0	2	2.500000000	3.758650838	3.390000000	-0.0023439718	0.0070664046	0.0002349538
+0	3	4.639153664	4.642000000	2.500000000	-0.0038542561	-0.0004505007	-0.0034265222
+0	4	4.639153664	4.642000000	4.280000000	-0.0038804965	0.0015174743	0.0061467628
+0	5	5.529131075	3.383382746	3.390000000	0.0007502705	-0.0057563752	-0.0000374402
+1	0	3.389953664	3.129300000	3.390000000	0.0045962985	0.0009226592	-0.0005231906
+1	1	4.639153664	4.012700000	3.390000000	-0.0029361013	-0.0024899693	-0.0028331509
+MeanForce:	0.00597824873282
+0	0	3.389953664	2.500000000	4.280000000	0.0038886795	-0.0008055790	0.0051463766
+0	1	3.389953664	2.500000000	2.500000000	0.0040765714	-0.0005393199	-0.0052017306
+0	2	2.500000000	3.758650838	3.390000000	-0.0009901971	0.0061493231	-0.0001686363
+0	3	4.639153664	4.642000000	2.500000000	-0.0041256050	-0.0005988636	-0.0034194699
+0	4	4.639153664	4.642000000	4.280000000	-0.0044942633	0.0005913336	0.0057353185
+0	5	5.529131075	3.383382746	3.390000000	0.0001995414	-0.0061457563	0.0000855879
+1	0	3.389953664	3.129300000	3.390000000	0.0023497483	0.0019724261	0.0007884780
+1	1	4.639153664	4.012700000	3.390000000	-0.0009044753	-0.0006235640	-0.0029659243
+MeanForce:	0.00556803978481
+0	0	3.389953664	2.500000000	4.280000000	0.0039378935	-0.0007229984	0.0052551042
+0	1	3.389953664	2.500000000	2.500000000	0.0039028812	-0.0003177929	-0.0043831365
+0	2	2.500000000	3.758650838	3.390000000	-0.0012389090	0.0064738446	0.0001296578
+0	3	4.639153664	4.642000000	2.500000000	-0.0037496242	0.0018314512	-0.0067482118
+0	4	4.639153664	4.642000000	4.280000000	-0.0042634122	0.0017367040	0.0063378941
+0	5	5.529131075	3.383382746	3.390000000	-0.0000859403	-0.0053969646	-0.0003935232
+1	0	3.389953664	3.129300000	3.390000000	0.0044972894	0.0025325972	-0.0010483758
+1	1	4.639153664	4.012700000	3.390000000	-0.0030001784	-0.0061368411	0.0008505913
+MeanForce:	0.00655083601411
+0	0	3.389953664	2.500000000	4.280000000	0.0037064727	-0.0014941134	0.0061251081
+0	1	3.389953664	2.500000000	2.500000000	0.0040019817	-0.0003186093	-0.0044010056
+0	2	2.500000000	3.758650838	3.390000000	-0.0006986334	0.0060606736	0.0002192241
+0	3	4.639153664	4.642000000	2.500000000	-0.0043787584	0.0001445566	-0.0041049080
+0	4	4.639153664	4.642000000	4.280000000	-0.0041426903	0.0019133411	0.0071073757
+0	5	5.529131075	3.383382746	3.390000000	0.0015979266	-0.0072201318	0.0004142999
+1	0	3.389953664	3.129300000	3.390000000	0.0029775811	0.0026918731	-0.0017688128
+1	1	4.639153664	4.012700000	3.390000000	-0.0030638800	-0.0017775900	-0.0035912815
+MeanForce:	0.00633278573965
+0	0	3.389953664	2.500000000	4.280000000	0.0037240370	-0.0011225298	0.0050730825
+0	1	3.389953664	2.500000000	2.500000000	0.0034973147	-0.0014080431	-0.0057253803
+0	2	2.500000000	3.758650838	3.390000000	-0.0009267566	0.0062250196	-0.0002178062
+0	3	4.639153664	4.642000000	2.500000000	-0.0038059534	-0.0003978390	-0.0042247049
+0	4	4.639153664	4.642000000	4.280000000	-0.0041878091	-0.0004721572	0.0036800825
+0	5	5.529131075	3.383382746	3.390000000	0.0024343067	-0.0076987703	-0.0003979647
+1	0	3.389953664	3.129300000	3.390000000	0.0051256499	0.0038277622	0.0008552562
+1	1	4.639153664	4.012700000	3.390000000	-0.0058607891	0.0010465575	0.0009574350
+MeanForce:	0.00642607825311
+0	0	3.389953664	2.500000000	4.280000000	0.0038101533	-0.0006918829	0.0044661388
+0	1	3.389953664	2.500000000	2.500000000	0.0043140943	-0.0012548994	-0.0057271895
+0	2	2.500000000	3.758650838	3.390000000	-0.0014338110	0.0068747887	0.0000150834
+0	3	4.639153664	4.642000000	2.500000000	-0.0034171161	0.0002595777	-0.0034909373
+0	4	4.639153664	4.642000000	4.280000000	-0.0039782563	0.0016593320	0.0062076676
+0	5	5.529131075	3.383382746	3.390000000	0.0020483178	-0.0070836650	0.0000861918
+1	0	3.389953664	3.129300000	3.390000000	0.0045238695	0.0026406965	0.0020401254
+1	1	4.639153664	4.012700000	3.390000000	-0.0058672515	-0.0024039476	-0.0035970802
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+1	1	4.639153664	4.012700000	3.390000000	-0.0033962613	0.0016615216	-0.0008721482
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+1	1	4.639153664	4.012700000	3.390000000	-0.0005132705	-0.0055521501	-0.0009324832
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+0	5	5.529131075	3.383382746	3.390000000	0.0014850874	-0.0067642107	0.0000753854
+1	0	3.389953664	3.129300000	3.390000000	0.0036632807	0.0012287598	0.0017606979
+1	1	4.639153664	4.012700000	3.390000000	-0.0042525597	-0.0025634163	-0.0007887258
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+0	1	3.389953664	2.500000000	2.500000000	0.0041037890	-0.0008142312	-0.0053856080
+0	2	2.500000000	3.758650838	3.390000000	0.0002202309	0.0052697505	0.0000575157
+0	3	4.639153664	4.642000000	2.500000000	-0.0037169940	0.0007341045	-0.0053482607
+0	4	4.639153664	4.642000000	4.280000000	-0.0041543860	0.0001453972	0.0042786860
+0	5	5.529131075	3.383382746	3.390000000	0.0014428973	-0.0064085959	-0.0003025346
+1	0	3.389953664	3.129300000	3.390000000	0.0002833375	0.0025484377	0.0004371016
+1	1	4.639153664	4.012700000	3.390000000	-0.0023979134	-0.0011515161	0.0014064030
+MeanForce:	0.00540521895938
+0	0	3.389953664	2.500000000	4.280000000	0.0039911854	-0.0005522074	0.0042370389
+0	1	3.389953664	2.500000000	2.500000000	0.0040132116	0.0010702589	-0.0019786880
+0	2	2.500000000	3.758650838	3.390000000	-0.0007022624	0.0061877921	-0.0000048535
+0	3	4.639153664	4.642000000	2.500000000	-0.0039774125	0.0005475051	-0.0048254375
+0	4	4.639153664	4.642000000	4.280000000	-0.0039454967	0.0005187004	0.0047966429
+0	5	5.529131075	3.383382746	3.390000000	0.0012244050	-0.0065190811	0.0000211970
+1	0	3.389953664	3.129300000	3.390000000	0.0024283108	0.0001140310	-0.0022491754
+1	1	4.639153664	4.012700000	3.390000000	-0.0030319412	-0.0013669990	0.0000032756
+MeanForce:	0.00530697466577
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment08/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	16.37	0.56	0.17	0.00	0.01	0.00	0.16	0.15	0.15	0.00	0.01	0.39	0.00	0.01	0.01	0.34	0.00	0.34	0.34	0.00	0.00	0.00	0.00	0.00	
+Wall	17.48	0.78	0.17	0.00	0.01	0.00	0.16	0.15	0.15	0.00	0.01	0.61	0.00	0.01	0.01	0.48	0.00	0.47	0.47	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-78.7929913276
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	1.160488e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,9 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249276e+00	8.833492e-01	0.000000e+00	-4.000519e-03	-2.202897e-03	8.852258e-04	
+0.000000e+00	0.000000e+00	1.249276e+00	8.833492e-01	0.000000e+00	-4.000519e-03	-2.202897e-03	-8.852258e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.000518e-03	2.202897e-03	-8.852258e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.000518e-03	2.202897e-03	8.852258e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249276e+00	8.833492e-01	0.000000e+00	-3.163930e-03	-2.231787e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.163930e-03	2.231787e-03	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,343 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	5.529207327	3.383349162	3.390000000	0.0010390502	-0.0064006562	-0.0000000000
+0	1	4.639253664	4.642000000	4.280000000	-0.0040017369	0.0007394802	0.0050512320
+0	2	4.639253664	4.642000000	2.500000000	-0.0040017369	0.0007394802	-0.0050512320
+0	3	3.389953664	2.500000000	2.500000000	0.0040017368	-0.0007394802	-0.0050512320
+0	4	3.389953664	2.500000000	4.280000000	0.0040017368	-0.0007394802	0.0050512320
+0	5	2.500000000	3.758650838	3.390000000	-0.0010390507	0.0064006565	-0.0000000000
+1	0	4.639253664	4.012700000	3.390000000	-0.0031612635	-0.0022290953	-0.0000000000
+1	1	3.389953664	3.129300000	3.390000000	0.0031612640	0.0022290950	-0.0000000000
+MeanForce:	0.00583143274071
+0	0	5.529207327	3.383349162	3.390000000	0.0010390485	-0.0064006566	-0.0000000000
+0	1	4.639253664	4.642000000	4.280000000	-0.0040017384	0.0007394784	0.0050512310
+0	2	4.639253664	4.642000000	2.500000000	-0.0040017384	0.0007394784	-0.0050512310
+0	3	3.389953664	2.500000000	2.500000000	0.0040017384	-0.0007394784	-0.0050512310
+0	4	3.389953664	2.500000000	4.280000000	0.0040017384	-0.0007394784	0.0050512310
+0	5	2.500000000	3.758650838	3.390000000	-0.0010390490	0.0064006569	0.0000000000
+1	0	4.639253664	4.012700000	3.390000000	-0.0031612643	-0.0022290964	-0.0000000000
+1	1	3.389953664	3.129300000	3.390000000	0.0031612648	0.0022290961	-0.0000000000
+MeanForce:	0.0058314330794
+0	0	5.529207327	3.383349162	3.390000000	-0.0000638001	-0.0058516077	-0.0003928107
+0	1	4.639253664	4.642000000	4.280000000	-0.0041897041	0.0009604373	0.0049633625
+0	2	4.639253664	4.642000000	2.500000000	-0.0036721686	0.0003981271	-0.0044196592
+0	3	3.389953664	2.500000000	2.500000000	0.0039095323	-0.0009041471	-0.0048149182
+0	4	3.389953664	2.500000000	4.280000000	0.0039551904	-0.0018929717	0.0061345109
+0	5	2.500000000	3.758650838	3.390000000	-0.0001044070	0.0060340360	-0.0000708518
+1	0	4.639253664	4.012700000	3.390000000	-0.0023961106	-0.0023160007	-0.0002458406
+1	1	3.389953664	3.129300000	3.390000000	0.0025614677	0.0035721268	-0.0011537929
+MeanForce:	0.00574007516787
+0	0	5.529207327	3.383349162	3.390000000	-0.0009668736	-0.0051205306	0.0002285257
+0	1	4.639253664	4.642000000	4.280000000	-0.0037907945	0.0004685194	0.0047177471
+0	2	4.639253664	4.642000000	2.500000000	-0.0038919746	0.0008272460	-0.0048635779
+0	3	3.389953664	2.500000000	2.500000000	0.0037470603	-0.0007073149	-0.0053223820
+0	4	3.389953664	2.500000000	4.280000000	0.0037282972	0.0003451563	0.0037643491
+0	5	2.500000000	3.758650838	3.390000000	-0.0011327027	0.0061418094	-0.0000243328
+1	0	4.639253664	4.012700000	3.390000000	-0.0021759692	-0.0035364827	-0.0002099544
+1	1	3.389953664	3.129300000	3.390000000	0.0044829570	0.0015815971	0.0017096251
+MeanForce:	0.00561020748011
+0	0	5.529207327	3.383349162	3.390000000	0.0024645875	-0.0073743024	0.0000869679
+0	1	4.639253664	4.642000000	4.280000000	-0.0036804783	0.0006890472	0.0054848709
+0	2	4.639253664	4.642000000	2.500000000	-0.0038764273	0.0006190664	-0.0053625543
+0	3	3.389953664	2.500000000	2.500000000	0.0035245574	-0.0015694327	-0.0058575930
+0	4	3.389953664	2.500000000	4.280000000	0.0042532875	-0.0008087050	0.0045928091
+0	5	2.500000000	3.758650838	3.390000000	-0.0004963421	0.0061839035	-0.0004806946
+1	0	4.639253664	4.012700000	3.390000000	-0.0059969577	-0.0013453905	0.0000204297
+1	1	3.389953664	3.129300000	3.390000000	0.0038077729	0.0036058136	0.0015157644
+MeanForce:	0.00652696868228
+0	0	5.529207327	3.383349162	3.390000000	-0.0008520761	-0.0048546478	0.0001030051
+0	1	4.639253664	4.642000000	4.280000000	-0.0040331880	0.0009100814	0.0056651051
+0	2	4.639253664	4.642000000	2.500000000	-0.0041369653	0.0017389272	-0.0067674494
+0	3	3.389953664	2.500000000	2.500000000	0.0039343219	-0.0012127051	-0.0055522348
+0	4	3.389953664	2.500000000	4.280000000	0.0039935034	-0.0012478760	0.0053167347
+0	5	2.500000000	3.758650838	3.390000000	-0.0015875693	0.0065638179	-0.0001549281
+1	0	4.639253664	4.012700000	3.390000000	-0.0001359591	-0.0046183258	0.0009323338
+1	1	3.389953664	3.129300000	3.390000000	0.0028179325	0.0027207283	0.0004574335
+MeanForce:	0.0061441400856
+0	0	5.529207327	3.383349162	3.390000000	0.0014333833	-0.0067637154	0.0000211734
+0	1	4.639253664	4.642000000	4.280000000	-0.0037976199	0.0003240650	0.0047268295
+0	2	4.639253664	4.642000000	2.500000000	-0.0039675446	0.0009804180	-0.0058127307
+0	3	3.389953664	2.500000000	2.500000000	0.0039671109	-0.0006878830	-0.0056497990
+0	4	3.389953664	2.500000000	4.280000000	0.0040178985	-0.0014904391	0.0070244521
+0	5	2.500000000	3.758650838	3.390000000	0.0002483218	0.0057204233	0.0001042769
+1	0	4.639253664	4.012700000	3.390000000	-0.0039828040	-0.0014819491	0.0012837569
+1	1	3.389953664	3.129300000	3.390000000	0.0020812540	0.0033990804	-0.0016979590
+MeanForce:	0.00621951276168
+0	0	5.529207327	3.383349162	3.390000000	0.0018153015	-0.0073516169	0.0003236506
+0	1	4.639253664	4.642000000	4.280000000	-0.0041936836	0.0003392867	0.0052691491
+0	2	4.639253664	4.642000000	2.500000000	-0.0041208832	-0.0005254477	-0.0033737860
+0	3	3.389953664	2.500000000	2.500000000	0.0038805519	-0.0014410432	-0.0058624956
+0	4	3.389953664	2.500000000	4.280000000	0.0034295620	-0.0018692634	0.0057977557
+0	5	2.500000000	3.758650838	3.390000000	-0.0013710296	0.0062021225	-0.0000848051
+1	0	4.639253664	4.012700000	3.390000000	-0.0043842329	0.0000183414	-0.0028650287
+1	1	3.389953664	3.129300000	3.390000000	0.0049444140	0.0046276205	0.0007955599
+MeanForce:	0.00653121515925
+0	0	5.529207327	3.383349162	3.390000000	0.0003488146	-0.0059397202	0.0001099063
+0	1	4.639253664	4.642000000	4.280000000	-0.0041372705	0.0016672588	0.0064865780
+0	2	4.639253664	4.642000000	2.500000000	-0.0041825261	0.0001610399	-0.0041072019
+0	3	3.389953664	2.500000000	2.500000000	0.0037874780	0.0006756535	-0.0036058484
+0	4	3.389953664	2.500000000	4.280000000	0.0039422817	-0.0013279043	0.0063116571
+0	5	2.500000000	3.758650838	3.390000000	-0.0017399426	0.0064015344	-0.0001829030
+1	0	4.639253664	4.012700000	3.390000000	-0.0015950056	-0.0029796917	-0.0025517853
+1	1	3.389953664	3.129300000	3.390000000	0.0035761706	0.0013418296	-0.0024604028
+MeanForce:	0.0059917744436
+0	0	5.529207327	3.383349162	3.390000000	0.0023294054	-0.0068994851	-0.0000665220
+0	1	4.639253664	4.642000000	4.280000000	-0.0035457656	0.0009638881	0.0051874673
+0	2	4.639253664	4.642000000	2.500000000	-0.0036390453	0.0004429061	-0.0046306900
+0	3	3.389953664	2.500000000	2.500000000	0.0039829645	-0.0008281734	-0.0052452919
+0	4	3.389953664	2.500000000	4.280000000	0.0036145505	-0.0004766685	0.0047225554
+0	5	2.500000000	3.758650838	3.390000000	-0.0003733341	0.0058909409	0.0001509278
+1	0	4.639253664	4.012700000	3.390000000	-0.0052653206	-0.0013605556	-0.0005334688
+1	1	3.389953664	3.129300000	3.390000000	0.0028965451	0.0022671476	0.0004150222
+MeanForce:	0.00590254139736
+0	0	5.529207327	3.383349162	3.390000000	0.0016882462	-0.0065822215	0.0002671412
+0	1	4.639253664	4.642000000	4.280000000	-0.0039897101	-0.0003543824	0.0036455360
+0	2	4.639253664	4.642000000	2.500000000	-0.0038971841	0.0017085249	-0.0058639669
+0	3	3.389953664	2.500000000	2.500000000	0.0042309551	-0.0010205178	-0.0053080125
+0	4	3.389953664	2.500000000	4.280000000	0.0040298588	-0.0013396303	0.0055824764
+0	5	2.500000000	3.758650838	3.390000000	-0.0003727296	0.0059134362	-0.0000245546
+1	0	4.639253664	4.012700000	3.390000000	-0.0037891853	-0.0021011006	0.0015574955
+1	1	3.389953664	3.129300000	3.390000000	0.0020997490	0.0037758915	0.0001438851
+MeanForce:	0.00602404720176
+0	0	5.529207327	3.383349162	3.390000000	0.0021620765	-0.0070693534	-0.0001572504
+0	1	4.639253664	4.642000000	4.280000000	-0.0038012788	0.0002403253	0.0041185339
+0	2	4.639253664	4.642000000	2.500000000	-0.0037117845	0.0009644441	-0.0054665648
+0	3	3.389953664	2.500000000	2.500000000	0.0037316663	0.0003414109	-0.0033751125
+0	4	3.389953664	2.500000000	4.280000000	0.0041225532	-0.0009325153	0.0054034612
+0	5	2.500000000	3.758650838	3.390000000	-0.0008407799	0.0061507461	-0.0000351453
+1	0	4.639253664	4.012700000	3.390000000	-0.0044425203	-0.0008913264	0.0018111733
+1	1	3.389953664	3.129300000	3.390000000	0.0027800675	0.0011962687	-0.0022990954
+MeanForce:	0.00580918247425
+0	0	5.529207327	3.383349162	3.390000000	0.0008262397	-0.0061286512	0.0004366392
+0	1	4.639253664	4.642000000	4.280000000	-0.0034211166	0.0009589198	0.0048047573
+0	2	4.639253664	4.642000000	2.500000000	-0.0042649980	0.0006013026	-0.0042927606
+0	3	3.389953664	2.500000000	2.500000000	0.0039388977	-0.0000048912	-0.0038206799
+0	4	3.389953664	2.500000000	4.280000000	0.0041334690	-0.0016482341	0.0064129821
+0	5	2.500000000	3.758650838	3.390000000	-0.0017629518	0.0072135665	0.0000484222
+1	0	4.639253664	4.012700000	3.390000000	-0.0038996307	-0.0027888343	-0.0005016784
+1	1	3.389953664	3.129300000	3.390000000	0.0044500908	0.0017968218	-0.0030876818
+MeanForce:	0.00618781702623
+0	0	5.529207327	3.383349162	3.390000000	0.0014624557	-0.0066267060	0.0003199515
+0	1	4.639253664	4.642000000	4.280000000	-0.0039126820	0.0015502973	0.0066037747
+0	2	4.639253664	4.642000000	2.500000000	-0.0034782454	0.0001928084	-0.0036362856
+0	3	3.389953664	2.500000000	2.500000000	0.0043498055	-0.0004794436	-0.0056733480
+0	4	3.389953664	2.500000000	4.280000000	0.0040496155	0.0002796451	0.0035039612
+0	5	2.500000000	3.758650838	3.390000000	-0.0013678969	0.0072658736	-0.0003851974
+1	0	4.639253664	4.012700000	3.390000000	-0.0038910199	-0.0015520010	-0.0042989531
+1	1	3.389953664	3.129300000	3.390000000	0.0027879676	-0.0006304738	0.0035660966
+MeanForce:	0.00627049153428
+0	0	5.529207327	3.383349162	3.390000000	0.0010445601	-0.0067360913	0.0002451713
+0	1	4.639253664	4.642000000	4.280000000	-0.0039912667	0.0005021067	0.0052552234
+0	2	4.639253664	4.642000000	2.500000000	-0.0042170985	0.0005327901	-0.0050314190
+0	3	3.389953664	2.500000000	2.500000000	0.0040189108	0.0007264138	-0.0028025717
+0	4	3.389953664	2.500000000	4.280000000	0.0037779473	-0.0002933935	0.0043239905
+0	5	2.500000000	3.758650838	3.390000000	0.0001163945	0.0059543594	0.0001582387
+1	0	4.639253664	4.012700000	3.390000000	-0.0025205381	-0.0006474213	-0.0005347843
+1	1	3.389953664	3.129300000	3.390000000	0.0017710906	-0.0000387639	-0.0016138488
+MeanForce:	0.00521737964965
+0	0	5.529207327	3.383349162	3.390000000	0.0011703130	-0.0068025293	-0.0003339413
+0	1	4.639253664	4.642000000	4.280000000	-0.0041638068	0.0000118473	0.0035920649
+0	2	4.639253664	4.642000000	2.500000000	-0.0038413850	0.0018529789	-0.0065304220
+0	3	3.389953664	2.500000000	2.500000000	0.0035248206	-0.0002722208	-0.0050773073
+0	4	3.389953664	2.500000000	4.280000000	0.0038251304	0.0000341063	0.0040725395
+0	5	2.500000000	3.758650838	3.390000000	-0.0027396234	0.0076119622	-0.0004429215
+1	0	4.639253664	4.012700000	3.390000000	-0.0042400777	-0.0023330989	0.0031889975
+1	1	3.389953664	3.129300000	3.390000000	0.0064646288	-0.0001030457	0.0015309903
+MeanForce:	0.00656572051642
+0	0	5.529207327	3.383349162	3.390000000	0.0013846471	-0.0070691458	0.0000391497
+0	1	4.639253664	4.642000000	4.280000000	-0.0038951825	0.0002051860	0.0046143906
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+1	0	4.639253664	4.012700000	3.390000000	-0.0027186311	-0.0026406256	0.0001497732
+1	1	3.389953664	3.129300000	3.390000000	0.0031649804	0.0011217551	-0.0000918138
+MeanForce:	0.0060615369213
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment09/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	16.76	0.59	0.18	0.00	0.01	0.00	0.16	0.15	0.15	0.00	0.01	0.42	0.00	0.01	0.01	0.36	0.00	0.35	0.35	0.00	0.00	0.00	0.00	0.00	
+Wall	20.57	0.63	0.20	0.00	0.01	0.00	0.19	0.18	0.18	0.00	0.01	0.43	0.00	0.00	0.00	0.38	0.00	0.37	0.37	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-78.7929913420
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	1.160488e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,9 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	8.833492e-01	0.000000e+00	4.000523e-03	-2.202900e-03	-8.852270e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	8.833492e-01	0.000000e+00	4.000523e-03	-2.202900e-03	8.852270e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	2.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-4.000520e-03	2.202895e-03	8.852259e-04	
+0.000000e+00	2.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-4.000520e-03	2.202895e-03	-8.852259e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	8.833492e-01	0.000000e+00	3.163815e-03	-2.231857e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-3.163913e-03	2.231797e-03	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,343 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389953664	4.642000000	2.500000000	0.0040017418	0.0007394765	-0.0050512332
+0	1	3.389953664	4.642000000	4.280000000	0.0040017418	0.0007394765	0.0050512332
+0	2	2.500000000	3.383349162	3.390000000	-0.0010390707	-0.0064006412	-0.0000000000
+0	3	4.639253664	2.500000000	4.280000000	-0.0040016893	-0.0007394455	0.0050512366
+0	4	4.639253664	2.500000000	2.500000000	-0.0040016893	-0.0007394455	-0.0050512366
+0	5	5.529208277	3.758649494	3.390000000	0.0010391704	0.0064004896	0.0000000000
+1	0	3.389953664	4.012700000	3.390000000	0.0031611490	-0.0022291657	-0.0000000000
+1	1	4.639253664	3.129300000	3.390000000	-0.0031613536	0.0022292554	-0.0000000000
+MeanForce:	0.00583142065196
+0	0	3.389953664	4.642000000	2.500000000	0.0040017433	0.0007394747	-0.0050512322
+0	1	3.389953664	4.642000000	4.280000000	0.0040017433	0.0007394747	0.0050512322
+0	2	2.500000000	3.383349162	3.390000000	-0.0010390690	-0.0064006416	-0.0000000000
+0	3	4.639253664	2.500000000	4.280000000	-0.0040016909	-0.0007394438	0.0050512356
+0	4	4.639253664	2.500000000	2.500000000	-0.0040016909	-0.0007394438	-0.0050512356
+0	5	5.529208277	3.758649494	3.390000000	0.0010391687	0.0064004900	-0.0000000000
+1	0	3.389953664	4.012700000	3.390000000	0.0031611498	-0.0022291668	-0.0000000000
+1	1	4.639253664	3.129300000	3.390000000	-0.0031613544	0.0022292565	-0.0000000000
+MeanForce:	0.0058314209935
+0	0	3.389953664	4.642000000	2.500000000	0.0042171522	0.0009322820	-0.0053531688
+0	1	3.389953664	4.642000000	4.280000000	0.0039283424	0.0002021304	0.0044046244
+0	2	2.500000000	3.383349162	3.390000000	-0.0007553083	-0.0063882011	0.0002163745
+0	3	4.639253664	2.500000000	4.280000000	-0.0038747169	-0.0011996254	0.0062165940
+0	4	4.639253664	2.500000000	2.500000000	-0.0037603569	-0.0020444542	-0.0072278836
+0	5	5.529208277	3.758649494	3.390000000	0.0018168524	0.0067760673	0.0000689830
+1	0	3.389953664	4.012700000	3.390000000	0.0029516267	-0.0019310089	0.0009013282
+1	1	4.639253664	3.129300000	3.390000000	-0.0045235917	0.0036528099	0.0007731483
+MeanForce:	0.00644557987027
+0	0	3.389953664	4.642000000	2.500000000	0.0039810568	0.0005545223	-0.0057117962
+0	1	3.389953664	4.642000000	4.280000000	0.0040364159	0.0017982342	0.0073653835
+0	2	2.500000000	3.383349162	3.390000000	-0.0007413150	-0.0062173717	-0.0000820445
+0	3	4.639253664	2.500000000	4.280000000	-0.0041348064	-0.0007318041	0.0051705330
+0	4	4.639253664	2.500000000	2.500000000	-0.0040822817	-0.0009903059	-0.0054699850
+0	5	5.529208277	3.758649494	3.390000000	0.0006495693	0.0061793908	0.0000079789
+1	0	3.389953664	4.012700000	3.390000000	0.0027993332	-0.0033072277	-0.0015178904
+1	1	4.639253664	3.129300000	3.390000000	-0.0025079721	0.0027145620	0.0002378207
+MeanForce:	0.00623764274354
+0	0	3.389953664	4.642000000	2.500000000	0.0044889498	0.0001927007	-0.0043577032
+0	1	3.389953664	4.642000000	4.280000000	0.0041026416	0.0006612901	0.0050394517
+0	2	2.500000000	3.383349162	3.390000000	-0.0014532121	-0.0075322596	0.0001862842
+0	3	4.639253664	2.500000000	4.280000000	-0.0036847995	0.0002811118	0.0040055804
+0	4	4.639253664	2.500000000	2.500000000	-0.0037074189	-0.0002415094	-0.0045056507
+0	5	5.529208277	3.758649494	3.390000000	0.0014590809	0.0067440145	0.0001158159
+1	0	3.389953664	4.012700000	3.390000000	0.0033761348	-0.0001149520	-0.0006718651
+1	1	4.639253664	3.129300000	3.390000000	-0.0045813766	0.0000096039	0.0001880868
+MeanForce:	0.00583559502673
+0	0	3.389953664	4.642000000	2.500000000	0.0039545988	0.0019018452	-0.0066055766
+0	1	3.389953664	4.642000000	4.280000000	0.0038073216	0.0013832975	0.0058959147
+0	2	2.500000000	3.383349162	3.390000000	-0.0020120943	-0.0070637381	0.0000739332
+0	3	4.639253664	2.500000000	4.280000000	-0.0036109946	-0.0012991080	0.0054691524
+0	4	4.639253664	2.500000000	2.500000000	-0.0036230445	-0.0006807399	-0.0048441276
+0	5	5.529208277	3.758649494	3.390000000	0.0021831710	0.0070630582	-0.0001310730
+1	0	3.389953664	4.012700000	3.390000000	0.0051354345	-0.0035318889	0.0005914443
+1	1	4.639253664	3.129300000	3.390000000	-0.0058343924	0.0022272740	-0.0004496675
+MeanForce:	0.00688915012157
+0	0	3.389953664	4.642000000	2.500000000	0.0041588767	-0.0002692902	-0.0035838353
+0	1	3.389953664	4.642000000	4.280000000	0.0041909049	0.0011114001	0.0059086387
+0	2	2.500000000	3.383349162	3.390000000	-0.0000342132	-0.0058365403	0.0001831260
+0	3	4.639253664	2.500000000	4.280000000	-0.0036903858	-0.0010316245	0.0044033991
+0	4	4.639253664	2.500000000	2.500000000	-0.0038611585	-0.0018226248	-0.0057532949
+0	5	5.529208277	3.758649494	3.390000000	0.0024843089	0.0069671990	-0.0000180883
+1	0	3.389953664	4.012700000	3.390000000	0.0025370355	-0.0028337004	-0.0028010058
+1	1	4.639253664	3.129300000	3.390000000	-0.0057853686	0.0037151811	0.0016610605
+MeanForce:	0.00635755767257
+0	0	3.389953664	4.642000000	2.500000000	0.0041014002	0.0013517952	-0.0056693465
+0	1	3.389953664	4.642000000	4.280000000	0.0042227697	0.0007530274	0.0053037692
+0	2	2.500000000	3.383349162	3.390000000	-0.0012556493	-0.0064946387	0.0001892428
+0	3	4.639253664	2.500000000	4.280000000	-0.0041265472	-0.0003931569	0.0040107435
+0	4	4.639253664	2.500000000	2.500000000	-0.0044190453	-0.0017302022	-0.0059446515
+0	5	5.529208277	3.758649494	3.390000000	-0.0002509989	0.0059955374	0.0001302308
+1	0	3.389953664	4.012700000	3.390000000	0.0022965139	-0.0023477136	-0.0001512021
+1	1	4.639253664	3.129300000	3.390000000	-0.0005684432	0.0028653514	0.0021312137
+MeanForce:	0.00585574088658
+0	0	3.389953664	4.642000000	2.500000000	0.0035899588	0.0007193082	-0.0049641697
+0	1	3.389953664	4.642000000	4.280000000	0.0036058421	0.0005232357	0.0048295853
+0	2	2.500000000	3.383349162	3.390000000	-0.0007998222	-0.0063523113	0.0000487371
+0	3	4.639253664	2.500000000	4.280000000	-0.0036361365	0.0007700335	0.0033117415
+0	4	4.639253664	2.500000000	2.500000000	-0.0040316598	-0.0006504191	-0.0050550888
+0	5	5.529208277	3.758649494	3.390000000	0.0020656175	0.0073692392	0.0003212963
+1	0	3.389953664	4.012700000	3.390000000	0.0033303055	-0.0009355107	-0.0000134251
+1	1	4.639253664	3.129300000	3.390000000	-0.0041241055	-0.0014435756	0.0015213233
+MeanForce:	0.00573043887519
+0	0	3.389953664	4.642000000	2.500000000	0.0036715298	0.0007612271	-0.0043728786
+0	1	3.389953664	4.642000000	4.280000000	0.0038861863	0.0015324904	0.0061701361
+0	2	2.500000000	3.383349162	3.390000000	0.0002052841	-0.0054807558	0.0002266426
+0	3	4.639253664	2.500000000	4.280000000	-0.0039046941	-0.0003664416	0.0044120429
+0	4	4.639253664	2.500000000	2.500000000	-0.0040167487	-0.0009494354	-0.0060412697
+0	5	5.529208277	3.758649494	3.390000000	0.0006650443	0.0064824885	-0.0003623227
+1	0	3.389953664	4.012700000	3.390000000	0.0036299722	-0.0044038491	-0.0026721768
+1	1	4.639253664	3.129300000	3.390000000	-0.0041365740	0.0024242758	0.0026398262
+MeanForce:	0.00627777562634
+0	0	3.389953664	4.642000000	2.500000000	0.0044652565	0.0014187437	-0.0059182604
+0	1	3.389953664	4.642000000	4.280000000	0.0037644910	0.0010381087	0.0051180657
+0	2	2.500000000	3.383349162	3.390000000	0.0000176490	-0.0051715418	0.0001804202
+0	3	4.639253664	2.500000000	4.280000000	-0.0043984489	-0.0004854267	0.0048359822
+0	4	4.639253664	2.500000000	2.500000000	-0.0042175174	-0.0012478858	-0.0056197888
+0	5	5.529208277	3.758649494	3.390000000	0.0010092147	0.0062062475	0.0000179083
+1	0	3.389953664	4.012700000	3.390000000	0.0014148769	-0.0049808354	0.0011088338
+1	1	4.639253664	3.129300000	3.390000000	-0.0020555218	0.0032225897	0.0002768390
+MeanForce:	0.00603343680213
+0	0	3.389953664	4.642000000	2.500000000	0.0042373378	0.0003132628	-0.0047463929
+0	1	3.389953664	4.642000000	4.280000000	0.0038730427	0.0000696293	0.0044132782
+0	2	2.500000000	3.383349162	3.390000000	-0.0000574694	-0.0061164234	0.0002079717
+0	3	4.639253664	2.500000000	4.280000000	-0.0039191960	-0.0015036673	0.0057734040
+0	4	4.639253664	2.500000000	2.500000000	-0.0041899157	-0.0002520311	-0.0042611461
+0	5	5.529208277	3.758649494	3.390000000	0.0004104228	0.0062633167	0.0000285648
+1	0	3.389953664	4.012700000	3.390000000	0.0012135097	-0.0004234125	0.0000701194
+1	1	4.639253664	3.129300000	3.390000000	-0.0015677319	0.0016493256	-0.0014857990
+MeanForce:	0.00522048406724
+0	0	3.389953664	4.642000000	2.500000000	0.0037895408	0.0006562765	-0.0050068252
+0	1	3.389953664	4.642000000	4.280000000	0.0041610423	-0.0000788455	0.0041757273
+0	2	2.500000000	3.383349162	3.390000000	-0.0026694648	-0.0078026159	-0.0001165091
+0	3	4.639253664	2.500000000	4.280000000	-0.0040772660	-0.0008507189	0.0045813712
+0	4	4.639253664	2.500000000	2.500000000	-0.0041459704	-0.0022201536	-0.0071524180
+0	5	5.529208277	3.758649494	3.390000000	0.0007273375	0.0062645891	-0.0003196187
+1	0	3.389953664	4.012700000	3.390000000	0.0051285987	0.0000239970	0.0005005890
+1	1	4.639253664	3.129300000	3.390000000	-0.0029138183	0.0040074714	0.0033376835
+MeanForce:	0.00658126417892
+0	0	3.389953664	4.642000000	2.500000000	0.0039207734	0.0013972703	-0.0064368960
+0	1	3.389953664	4.642000000	4.280000000	0.0037946956	-0.0003781606	0.0037728167
+0	2	2.500000000	3.383349162	3.390000000	-0.0014616091	-0.0064153624	0.0000078079
+0	3	4.639253664	2.500000000	4.280000000	-0.0039035392	-0.0003197479	0.0042180117
+0	4	4.639253664	2.500000000	2.500000000	-0.0038002211	-0.0012666981	-0.0054930029
+0	5	5.529208277	3.758649494	3.390000000	-0.0006937892	0.0048332301	-0.0000032078
+1	0	3.389953664	4.012700000	3.390000000	0.0048434071	-0.0025920669	0.0028127291
+1	1	4.639253664	3.129300000	3.390000000	-0.0026997175	0.0047415355	0.0011217413
+MeanForce:	0.00609859956849
+0	0	3.389953664	4.642000000	2.500000000	0.0041898720	0.0020030034	-0.0067345794
+0	1	3.389953664	4.642000000	4.280000000	0.0042607921	0.0007197310	0.0045485537
+0	2	2.500000000	3.383349162	3.390000000	0.0006951655	-0.0054969777	-0.0002470268
+0	3	4.639253664	2.500000000	4.280000000	-0.0038699331	-0.0017160169	0.0066040595
+0	4	4.639253664	2.500000000	2.500000000	-0.0040311121	-0.0006621145	-0.0043648666
+0	5	5.529208277	3.758649494	3.390000000	0.0012069239	0.0062766978	0.0004282205
+1	0	3.389953664	4.012700000	3.390000000	0.0014937429	-0.0048709316	0.0027625442
+1	1	4.639253664	3.129300000	3.390000000	-0.0039454512	0.0037466085	-0.0029969052
+MeanForce:	0.00652959219738
+0	0	3.389953664	4.642000000	2.500000000	0.0041906779	0.0007218542	-0.0042132146
+0	1	3.389953664	4.642000000	4.280000000	0.0042814382	0.0020743273	0.0068443471
+0	2	2.500000000	3.383349162	3.390000000	-0.0005453241	-0.0059916267	0.0003176497
+0	3	4.639253664	2.500000000	4.280000000	-0.0037363279	-0.0007912207	0.0051090164
+0	4	4.639253664	2.500000000	2.500000000	-0.0042761901	-0.0009197858	-0.0056901070
+0	5	5.529208277	3.758649494	3.390000000	-0.0003105656	0.0048041213	0.0000721104
+1	0	3.389953664	4.012700000	3.390000000	0.0012851016	-0.0040445861	-0.0035617087
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+0	4	4.639253664	2.500000000	2.500000000	-0.0037624210	-0.0015834580	-0.0056264288
+0	5	5.529208277	3.758649494	3.390000000	-0.0006211571	0.0052304344	0.0001508915
+1	0	3.389953664	4.012700000	3.390000000	0.0030727799	-0.0001634782	-0.0002098514
+1	1	4.639253664	3.129300000	3.390000000	-0.0015136153	0.0047197952	-0.0010922511
+MeanForce:	0.00577416575739
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment10/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	16.48	0.55	0.15	0.00	0.01	0.00	0.14	0.13	0.13	0.00	0.01	0.40	0.00	0.02	0.00	0.36	0.00	0.36	0.36	0.00	0.00	0.00	0.00	0.00	
+Wall	18.96	0.76	0.28	0.00	0.01	0.00	0.26	0.26	0.26	0.00	0.01	0.48	0.00	0.01	0.00	0.37	0.00	0.36	0.36	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-78.7929890815
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	1.160490e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,9 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	-4.002689e-03	2.204460e-03	-8.853962e-04	
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	-4.002689e-03	2.204460e-03	8.853962e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	8.833000e-01	0.000000e+00	4.002723e-03	-2.204664e-03	8.853687e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	8.833000e-01	0.000000e+00	4.002723e-03	-2.204664e-03	-8.853687e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	8.833000e-01	0.000000e+00	3.119870e-03	-3.458805e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	-3.196899e-03	2.249768e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	0.000000e+00	8.833000e-01	0.000000e+00	3.194677e-03	-2.250752e-03	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,343 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	5.529177412	3.758617254	3.390000000	0.0010360251	0.0064013865	-0.0000000000
+0	1	4.639200000	2.500000000	2.500000000	-0.0040014709	-0.0007379165	-0.0050514024
+0	2	4.639200000	2.500000000	4.280000000	-0.0040014709	-0.0007379165	0.0050514024
+0	3	3.390000000	4.642000000	4.280000000	0.0040043046	0.0007397156	0.0050511958
+0	4	3.390000000	4.642000000	2.500000000	0.0040043046	0.0007397156	-0.0050511958
+0	5	2.500000000	3.383300000	3.390000000	-0.0010693356	-0.0064326168	-0.0000000000
+1	0	4.639200000	3.129300000	3.390000000	-0.0031995654	0.0022470762	-0.0000000000
+1	1	3.390000000	4.012700000	3.390000000	0.0032272085	-0.0022194443	-0.0000000000
+MeanForce:	0.00584764571125
+0	0	5.529177412	3.758617254	3.390000000	0.0010360237	0.0064013870	-0.0000000000
+0	1	4.639200000	2.500000000	2.500000000	-0.0040014724	-0.0007379148	-0.0050514015
+0	2	4.639200000	2.500000000	4.280000000	-0.0040014724	-0.0007379148	0.0050514015
+0	3	3.390000000	4.642000000	4.280000000	0.0040043062	0.0007397137	0.0050511947
+0	4	3.390000000	4.642000000	2.500000000	0.0040043062	0.0007397137	-0.0050511947
+0	5	2.500000000	3.383300000	3.390000000	-0.0010693338	-0.0064326172	-0.0000000000
+1	0	4.639200000	3.129300000	3.390000000	-0.0031995667	0.0022470777	-0.0000000000
+1	1	3.390000000	4.012700000	3.390000000	0.0032272091	-0.0022194453	-0.0000000000
+MeanForce:	0.00584764611718
+0	0	5.529177412	3.758617254	3.390000000	0.0010768604	0.0064733466	0.0001167364
+0	1	4.639200000	2.500000000	2.500000000	-0.0040911008	-0.0005670017	-0.0042099752
+0	2	4.639200000	2.500000000	4.280000000	-0.0039653019	0.0007767052	0.0023904823
+0	3	3.390000000	4.642000000	4.280000000	0.0040574899	0.0011623034	0.0055765285
+0	4	3.390000000	4.642000000	2.500000000	0.0042223610	0.0006166723	-0.0048682455
+0	5	2.500000000	3.383300000	3.390000000	-0.0007668024	-0.0064121363	0.0000678223
+1	0	4.639200000	3.129300000	3.390000000	-0.0030942224	0.0004204536	0.0016507231
+1	1	3.390000000	4.012700000	3.390000000	0.0025607162	-0.0024703431	-0.0007240720
+MeanForce:	0.00553056214568
+0	0	5.529177412	3.758617254	3.390000000	0.0015740394	0.0066268111	-0.0001982145
+0	1	4.639200000	2.500000000	2.500000000	-0.0038244827	-0.0006484565	-0.0054407196
+0	2	4.639200000	2.500000000	4.280000000	-0.0038145868	0.0000013501	0.0041297430
+0	3	3.390000000	4.642000000	4.280000000	0.0040015583	-0.0003016414	0.0039288453
+0	4	3.390000000	4.642000000	2.500000000	0.0043759900	0.0002256518	-0.0038019073
+0	5	2.500000000	3.383300000	3.390000000	-0.0002321882	-0.0061290852	0.0006175113
+1	0	4.639200000	3.129300000	3.390000000	-0.0037631164	0.0008569290	0.0018338539
+1	1	3.390000000	4.012700000	3.390000000	0.0016827863	-0.0006315589	-0.0010691120
+MeanForce:	0.00538299807381
+0	0	5.529177412	3.758617254	3.390000000	0.0004253178	0.0054245966	0.0002711596
+0	1	4.639200000	2.500000000	2.500000000	-0.0044313536	-0.0018797675	-0.0062406477
+0	2	4.639200000	2.500000000	4.280000000	-0.0039627728	-0.0017638580	0.0061151832
+0	3	3.390000000	4.642000000	4.280000000	0.0043265135	0.0014057323	0.0064077825
+0	4	3.390000000	4.642000000	2.500000000	0.0044467556	0.0009950034	-0.0052712846
+0	5	2.500000000	3.383300000	3.390000000	-0.0007651787	-0.0058067374	0.0003570866
+1	0	4.639200000	3.129300000	3.390000000	-0.0018916004	0.0064145786	0.0001544543
+1	1	3.390000000	4.012700000	3.390000000	0.0018523187	-0.0047895480	-0.0017937339
+MeanForce:	0.00670621231323
+0	0	5.529177412	3.758617254	3.390000000	0.0013806936	0.0066071220	0.0000806855
+0	1	4.639200000	2.500000000	2.500000000	-0.0042136641	-0.0000266524	-0.0039444903
+0	2	4.639200000	2.500000000	4.280000000	-0.0038292201	-0.0012240596	0.0054903740
+0	3	3.390000000	4.642000000	4.280000000	0.0046625403	0.0009782549	0.0055532155
+0	4	3.390000000	4.642000000	2.500000000	0.0041933740	-0.0000721602	-0.0038415186
+0	5	2.500000000	3.383300000	3.390000000	-0.0000078341	-0.0061512866	-0.0001570599
+1	0	4.639200000	3.129300000	3.390000000	-0.0025476218	0.0012789171	-0.0012106783
+1	1	3.390000000	4.012700000	3.390000000	0.0003617321	-0.0013901352	-0.0019705279
+MeanForce:	0.00550250424363
+0	0	5.529177412	3.758617254	3.390000000	0.0001645150	0.0060918684	0.0001878753
+0	1	4.639200000	2.500000000	2.500000000	-0.0042699930	-0.0018575084	-0.0062950009
+0	2	4.639200000	2.500000000	4.280000000	-0.0039544102	-0.0008525872	0.0049879993
+0	3	3.390000000	4.642000000	4.280000000	0.0038429370	0.0009408206	0.0053118847
+0	4	3.390000000	4.642000000	2.500000000	0.0037735512	-0.0003862454	-0.0030086441
+0	5	2.500000000	3.383300000	3.390000000	-0.0027443238	-0.0076926151	0.0001572670
+1	0	4.639200000	3.129300000	3.390000000	-0.0030496659	0.0041109448	0.0013742233
+1	1	3.390000000	4.012700000	3.390000000	0.0062373897	-0.0003546776	-0.0027156046
+MeanForce:	0.00651190546008
+0	0	5.529177412	3.758617254	3.390000000	0.0010816476	0.0068164383	0.0000254482
+0	1	4.639200000	2.500000000	2.500000000	-0.0040254616	-0.0014914173	-0.0055550758
+0	2	4.639200000	2.500000000	4.280000000	-0.0042202347	-0.0010252474	0.0051970201
+0	3	3.390000000	4.642000000	4.280000000	0.0040366770	-0.0002410389	0.0034561668
+0	4	3.390000000	4.642000000	2.500000000	0.0041901258	0.0022740106	-0.0073581146
+0	5	2.500000000	3.383300000	3.390000000	-0.0006872639	-0.0063036724	-0.0001241893
+1	0	4.639200000	3.129300000	3.390000000	-0.0037782917	0.0032958561	-0.0000208039
+1	1	3.390000000	4.012700000	3.390000000	0.0034028014	-0.0033249289	0.0043795486
+MeanForce:	0.00657558849465
+0	0	5.529177412	3.758617254	3.390000000	0.0007423558	0.0061854546	-0.0000445116
+0	1	4.639200000	2.500000000	2.500000000	-0.0040339571	-0.0013581758	-0.0062005457
+0	2	4.639200000	2.500000000	4.280000000	-0.0043693016	0.0004328719	0.0039416119
+0	3	3.390000000	4.642000000	4.280000000	0.0042413247	0.0001366213	0.0044678982
+0	4	3.390000000	4.642000000	2.500000000	0.0040082648	0.0001884762	-0.0050201838
+0	5	2.500000000	3.383300000	3.390000000	-0.0010870758	-0.0061187571	-0.0003708968
+1	0	4.639200000	3.129300000	3.390000000	-0.0018621913	0.0019921670	0.0020108003
+1	1	3.390000000	4.012700000	3.390000000	0.0023605804	-0.0014586580	0.0012158275
+MeanForce:	0.00561043073709
+0	0	5.529177412	3.758617254	3.390000000	0.0013404987	0.0063716097	0.0000557129
+0	1	4.639200000	2.500000000	2.500000000	-0.0040353786	-0.0007225787	-0.0048834562
+0	2	4.639200000	2.500000000	4.280000000	-0.0041096973	-0.0010717988	0.0055970352
+0	3	3.390000000	4.642000000	4.280000000	0.0038697176	0.0018576265	0.0056371663
+0	4	3.390000000	4.642000000	2.500000000	0.0040899342	0.0008245620	-0.0044993961
+0	5	2.500000000	3.383300000	3.390000000	0.0009184097	-0.0045178576	-0.0000631206
+1	0	4.639200000	3.129300000	3.390000000	-0.0038560343	0.0035336707	-0.0010531359
+1	1	3.390000000	4.012700000	3.390000000	0.0017825500	-0.0062752337	-0.0007908055
+MeanForce:	0.00620652559479
+0	0	5.529177412	3.758617254	3.390000000	0.0012900199	0.0064602293	0.0004616425
+0	1	4.639200000	2.500000000	2.500000000	-0.0039407153	-0.0006337101	-0.0047330195
+0	2	4.639200000	2.500000000	4.280000000	-0.0039950629	-0.0007756356	0.0059339499
+0	3	3.390000000	4.642000000	4.280000000	0.0039004428	0.0007812868	0.0044206264
+0	4	3.390000000	4.642000000	2.500000000	0.0045208352	0.0010882143	-0.0055631584
+0	5	2.500000000	3.383300000	3.390000000	-0.0011096787	-0.0068557178	-0.0000560260
+1	0	4.639200000	3.129300000	3.390000000	-0.0023506243	0.0012747269	-0.0024925193
+1	1	3.390000000	4.012700000	3.390000000	0.0016847832	-0.0013393939	0.0020285042
+MeanForce:	0.00584330444077
+0	0	5.529177412	3.758617254	3.390000000	0.0037719386	0.0082224366	-0.0000139995
+0	1	4.639200000	2.500000000	2.500000000	-0.0041663548	-0.0006013465	-0.0049436320
+0	2	4.639200000	2.500000000	4.280000000	-0.0041391162	-0.0006531749	0.0049446429
+0	3	3.390000000	4.642000000	4.280000000	0.0039869406	0.0002863344	0.0042913833
+0	4	3.390000000	4.642000000	2.500000000	0.0039340606	0.0007611541	-0.0050322960
+0	5	2.500000000	3.383300000	3.390000000	-0.0013637327	-0.0066018519	-0.0000527969
+1	0	4.639200000	3.129300000	3.390000000	-0.0059257361	0.0006005678	0.0000379881
+1	1	3.390000000	4.012700000	3.390000000	0.0039019999	-0.0020141196	0.0007687102
+MeanForce:	0.00643421400183
+0	0	5.529177412	3.758617254	3.390000000	0.0010828841	0.0065823179	-0.0002713230
+0	1	4.639200000	2.500000000	2.500000000	-0.0040617666	-0.0000671812	-0.0048064743
+0	2	4.639200000	2.500000000	4.280000000	-0.0044309031	-0.0001894786	0.0047772584
+0	3	3.390000000	4.642000000	4.280000000	0.0042356475	0.0021501116	0.0064077937
+0	4	3.390000000	4.642000000	2.500000000	0.0041348284	0.0017103328	-0.0055972945
+0	5	2.500000000	3.383300000	3.390000000	-0.0009330777	-0.0064817185	0.0000606037
+1	0	4.639200000	3.129300000	3.390000000	-0.0029821509	0.0012255975	0.0003487920
+1	1	3.390000000	4.012700000	3.390000000	0.0029545383	-0.0049299814	-0.0009193561
+MeanForce:	0.00628036083553
+0	0	5.529177412	3.758617254	3.390000000	0.0011828084	0.0062081432	-0.0005700829
+0	1	4.639200000	2.500000000	2.500000000	-0.0037668321	-0.0024161448	-0.0077274010
+0	2	4.639200000	2.500000000	4.280000000	-0.0039116625	-0.0005375917	0.0040666368
+0	3	3.390000000	4.642000000	4.280000000	0.0044133873	0.0008588097	0.0050936725
+0	4	3.390000000	4.642000000	2.500000000	0.0040568609	0.0007061359	-0.0049083153
+0	5	2.500000000	3.383300000	3.390000000	-0.0010601942	-0.0067287588	-0.0001918022
+1	0	4.639200000	3.129300000	3.390000000	-0.0036767069	0.0039939045	0.0046542880
+1	1	3.390000000	4.012700000	3.390000000	0.0027623391	-0.0020844980	-0.0004169958
+MeanForce:	0.00644939098207
+0	0	5.529177412	3.758617254	3.390000000	0.0008098887	0.0066979615	-0.0000880834
+0	1	4.639200000	2.500000000	2.500000000	-0.0039382610	-0.0011504281	-0.0050451778
+0	2	4.639200000	2.500000000	4.280000000	-0.0043435744	-0.0015524271	0.0057530950
+0	3	3.390000000	4.642000000	4.280000000	0.0040614362	0.0002396443	0.0042498248
+0	4	3.390000000	4.642000000	2.500000000	0.0040853741	-0.0001143395	-0.0039560521
+0	5	2.500000000	3.383300000	3.390000000	-0.0007882904	-0.0063682607	-0.0000511611
+1	0	4.639200000	3.129300000	3.390000000	-0.0017376752	0.0023038271	-0.0008869644
+1	1	3.390000000	4.012700000	3.390000000	0.0018511021	-0.0000559775	0.0000245189
+MeanForce:	0.0054354468084
+0	0	5.529177412	3.758617254	3.390000000	0.0019774750	0.0073674216	0.0000615630
+0	1	4.639200000	2.500000000	2.500000000	-0.0039233099	-0.0001060622	-0.0042765615
+0	2	4.639200000	2.500000000	4.280000000	-0.0037797379	-0.0009058112	0.0053903099
+0	3	3.390000000	4.642000000	4.280000000	0.0038364306	0.0010081092	0.0054468204
+0	4	3.390000000	4.642000000	2.500000000	0.0040579374	0.0001841141	-0.0043136047
+0	5	2.500000000	3.383300000	3.390000000	-0.0032289037	-0.0078310071	0.0000954116
+1	0	4.639200000	3.129300000	3.390000000	-0.0051598290	0.0009829408	-0.0012067421
+1	1	3.390000000	4.012700000	3.390000000	0.0062199376	-0.0006997052	-0.0011971965
+MeanForce:	0.00662187053441
+0	0	5.529177412	3.758617254	3.390000000	0.0017909261	0.0066319301	-0.0002869609
+0	1	4.639200000	2.500000000	2.500000000	-0.0035355547	-0.0009663386	-0.0047882872
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+1	1	3.390000000	4.012700000	3.390000000	0.0038291203	-0.0025635880	-0.0007130671
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+1	0	4.639200000	3.129300000	3.390000000	-0.0022906005	-0.0004397539	0.0028761897
+1	1	3.390000000	4.012700000	3.390000000	0.0022106496	-0.0030270192	-0.0023606630
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+1	1	3.390000000	4.012700000	3.390000000	0.0061079740	-0.0030627294	0.0019503179
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+1	1	3.390000000	4.012700000	3.390000000	0.0001792649	-0.0040826703	0.0026759288
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+1	1	3.390000000	4.012700000	3.390000000	0.0041041506	-0.0029798017	-0.0012087943
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+0	1	4.639200000	2.500000000	2.500000000	-0.0039681971	-0.0007533842	-0.0052202758
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+1	1	3.390000000	4.012700000	3.390000000	0.0046224445	0.0017993354	0.0008039787
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+0	1	4.639200000	2.500000000	2.500000000	-0.0040631948	-0.0008382752	-0.0053667875
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+0	3	3.390000000	4.642000000	4.280000000	0.0041095970	0.0006927993	0.0056791797
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+1	1	3.390000000	4.012700000	3.390000000	0.0047904728	-0.0031065768	-0.0020263645
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+0	1	4.639200000	2.500000000	2.500000000	-0.0038375027	-0.0008751785	-0.0051595193
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+1	1	3.390000000	4.012700000	3.390000000	0.0025525546	-0.0024229844	-0.0007636420
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+1	1	3.390000000	4.012700000	3.390000000	0.0034955763	0.0005051747	0.0009457592
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+0	1	4.639200000	2.500000000	2.500000000	-0.0042331101	0.0010083246	-0.0022938263
+0	2	4.639200000	2.500000000	4.280000000	-0.0040930080	-0.0009306071	0.0060376744
+0	3	3.390000000	4.642000000	4.280000000	0.0035948164	0.0006204870	0.0050092094
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+1	1	3.390000000	4.012700000	3.390000000	0.0036945868	-0.0023539496	0.0004194658
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+0	4	3.390000000	4.642000000	2.500000000	0.0039228097	0.0015872157	-0.0061315642
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+1	0	4.639200000	3.129300000	3.390000000	-0.0046762020	0.0021998302	0.0008926966
+1	1	3.390000000	4.012700000	3.390000000	0.0046237195	-0.0043844230	-0.0000339190
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+0	0	5.529177412	3.758617254	3.390000000	0.0000761455	0.0054278017	-0.0000610978
+0	1	4.639200000	2.500000000	2.500000000	-0.0040815611	-0.0013660258	-0.0058183128
+0	2	4.639200000	2.500000000	4.280000000	-0.0042221680	-0.0005714797	0.0047147073
+0	3	3.390000000	4.642000000	4.280000000	0.0041727058	0.0004716908	0.0046546720
+0	4	3.390000000	4.642000000	2.500000000	0.0039511599	0.0012917031	-0.0057825926
+0	5	2.500000000	3.383300000	3.390000000	0.0011337751	-0.0049914335	-0.0000934388
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+1	1	3.390000000	4.012700000	3.390000000	0.0001938987	-0.0037820197	0.0011903777
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+0	0	5.529177412	3.758617254	3.390000000	0.0002806166	0.0061672063	0.0002858603
+0	1	4.639200000	2.500000000	2.500000000	-0.0044677514	-0.0005135194	-0.0053204839
+0	2	4.639200000	2.500000000	4.280000000	-0.0038550841	-0.0002295401	0.0048058636
+0	3	3.390000000	4.642000000	4.280000000	0.0041518818	0.0002412305	0.0040361100
+0	4	3.390000000	4.642000000	2.500000000	0.0038597954	0.0007664261	-0.0048899084
+0	5	2.500000000	3.383300000	3.390000000	-0.0005705438	-0.0061454085	-0.0001669855
+1	0	4.639200000	3.129300000	3.390000000	-0.0020257524	0.0015847768	0.0005309863
+1	1	3.390000000	4.012700000	3.390000000	0.0026268379	-0.0018711716	0.0007185576
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+0	1	4.639200000	2.500000000	2.500000000	-0.0035802517	-0.0004718814	-0.0041711407
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+0	3	3.390000000	4.642000000	4.280000000	0.0041958341	-0.0002070653	0.0034702668
+0	4	3.390000000	4.642000000	2.500000000	0.0042919245	0.0004172357	-0.0050172866
+0	5	2.500000000	3.383300000	3.390000000	-0.0015632093	-0.0069784573	-0.0002710466
+1	0	4.639200000	3.129300000	3.390000000	-0.0041258406	0.0049230135	-0.0028430906
+1	1	3.390000000	4.012700000	3.390000000	0.0042568173	-0.0014022399	0.0023878094
+MeanForce:	0.00625142422064
+0	0	5.529177412	3.758617254	3.390000000	0.0011049340	0.0062202327	0.0000015430
+0	1	4.639200000	2.500000000	2.500000000	-0.0039264172	-0.0009761562	-0.0052630662
+0	2	4.639200000	2.500000000	4.280000000	-0.0038891374	-0.0001074396	0.0040019779
+0	3	3.390000000	4.642000000	4.280000000	0.0042247708	0.0003216414	0.0038140271
+0	4	3.390000000	4.642000000	2.500000000	0.0036882722	0.0018516793	-0.0059386772
+0	5	2.500000000	3.383300000	3.390000000	-0.0018031805	-0.0066554740	-0.0002537256
+1	0	4.639200000	3.129300000	3.390000000	-0.0030823370	0.0019972705	0.0014719054
+1	1	3.390000000	4.012700000	3.390000000	0.0036830952	-0.0026517541	0.0021660156
+MeanForce:	0.00591948693863
+0	0	5.529177412	3.758617254	3.390000000	0.0031427858	0.0077187059	0.0002641350
+0	1	4.639200000	2.500000000	2.500000000	-0.0035694453	-0.0011598152	-0.0056499696
+0	2	4.639200000	2.500000000	4.280000000	-0.0034127020	-0.0003994918	0.0049016046
+0	3	3.390000000	4.642000000	4.280000000	0.0041373733	0.0011895194	0.0057823389
+0	4	3.390000000	4.642000000	2.500000000	0.0039134506	0.0006748733	-0.0050372104
+0	5	2.500000000	3.383300000	3.390000000	-0.0000560454	-0.0061994163	-0.0000870089
+1	0	4.639200000	3.129300000	3.390000000	-0.0075186927	0.0011571844	0.0005102305
+1	1	3.390000000	4.012700000	3.390000000	0.0033632758	-0.0029815597	-0.0006841201
+MeanForce:	0.00663766313393
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment11/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	16.69	0.52	0.16	0.00	0.01	0.00	0.15	0.14	0.14	0.00	0.01	0.36	0.00	0.00	0.00	0.33	0.00	0.33	0.33	0.00	0.00	0.00	0.00	0.00	
+Wall	19.18	0.56	0.17	0.00	0.01	0.00	0.15	0.14	0.14	0.00	0.01	0.40	0.00	0.00	0.00	0.33	0.00	0.33	0.32	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-78.7929891583
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	1.160490e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,9 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.002604e-03	2.204393e-03	8.853930e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.002604e-03	2.204393e-03	-8.853930e-04	
+0.000000e+00	3.000000e+00	1.249227e+00	8.833000e-01	0.000000e+00	-4.002638e-03	-2.204596e-03	-8.853655e-04	
+0.000000e+00	3.000000e+00	1.249227e+00	8.833000e-01	0.000000e+00	-4.002638e-03	-2.204596e-03	8.853655e-04	
+0.000000e+00	3.000000e+00	1.249227e+00	8.833000e-01	0.000000e+00	-3.119728e-03	-3.458676e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.195550e-03	2.249072e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249227e+00	8.833000e-01	0.000000e+00	-3.193327e-03	-2.250055e-03	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,343 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	2.500000000	3.758617254	3.390000000	-0.0010362621	0.0064011815	-0.0000000000
+0	1	3.389977412	2.500000000	4.280000000	0.0040014345	-0.0007379481	0.0050514037
+0	2	3.389977412	2.500000000	2.500000000	0.0040014345	-0.0007379481	-0.0050514037
+0	3	4.639181412	4.642000000	2.500000000	-0.0040042682	0.0007397473	-0.0050511971
+0	4	4.639181412	4.642000000	4.280000000	-0.0040042682	0.0007397473	0.0050511971
+0	5	5.529181412	3.383300000	3.390000000	0.0010695727	-0.0064324118	-0.0000000000
+1	0	3.389977412	3.129300000	3.390000000	0.0031981089	0.0022465303	-0.0000000000
+1	1	4.639181412	4.012700000	3.390000000	-0.0032257519	-0.0022188983	-0.0000000000
+MeanForce:	0.00584721891136
+0	0	2.500000000	3.758617254	3.390000000	-0.0010362607	0.0064011819	0.0000000000
+0	1	3.389977412	2.500000000	4.280000000	0.0040014360	-0.0007379465	0.0050514028
+0	2	3.389977412	2.500000000	2.500000000	0.0040014360	-0.0007379465	-0.0050514028
+0	3	4.639181412	4.642000000	2.500000000	-0.0040042699	0.0007397454	-0.0050511960
+0	4	4.639181412	4.642000000	4.280000000	-0.0040042699	0.0007397454	0.0050511960
+0	5	5.529181412	3.383300000	3.390000000	0.0010695708	-0.0064324122	-0.0000000000
+1	0	3.389977412	3.129300000	3.390000000	0.0031981102	0.0022465317	-0.0000000000
+1	1	4.639181412	4.012700000	3.390000000	-0.0032257526	-0.0022188993	-0.0000000000
+MeanForce:	0.00584721932426
+0	0	2.500000000	3.758617254	3.390000000	-0.0005286065	0.0059127237	-0.0000842493
+0	1	3.389977412	2.500000000	4.280000000	0.0039685906	-0.0009444247	0.0054181760
+0	2	3.389977412	2.500000000	2.500000000	0.0042444300	0.0001485769	-0.0043696367
+0	3	4.639181412	4.642000000	2.500000000	-0.0041105118	0.0010406010	-0.0049811421
+0	4	4.639181412	4.642000000	4.280000000	-0.0045318619	0.0018579302	0.0061471604
+0	5	5.529181412	3.383300000	3.390000000	0.0005736439	-0.0061556791	-0.0001732862
+1	0	3.389977412	3.129300000	3.390000000	0.0012462210	0.0016402984	-0.0005512650
+1	1	4.639181412	4.012700000	3.390000000	-0.0008619051	-0.0035000264	-0.0014057570
+MeanForce:	0.00567502965114
+0	0	2.500000000	3.758617254	3.390000000	-0.0025014741	0.0075099909	-0.0001050857
+0	1	3.389977412	2.500000000	4.280000000	0.0038346300	-0.0012758216	0.0059997522
+0	2	3.389977412	2.500000000	2.500000000	0.0036832936	-0.0004073233	-0.0048457568
+0	3	4.639181412	4.642000000	2.500000000	-0.0036784015	0.0009324491	-0.0057925473
+0	4	4.639181412	4.642000000	4.280000000	-0.0042137236	0.0004575562	0.0050355884
+0	5	5.529181412	3.383300000	3.390000000	0.0021854676	-0.0073451597	-0.0003011456
+1	0	3.389977412	3.129300000	3.390000000	0.0065550993	0.0018945651	-0.0009308272
+1	1	4.639181412	4.012700000	3.390000000	-0.0058648913	-0.0017662567	0.0009400221
+MeanForce:	0.0069387557774
+0	0	2.500000000	3.758617254	3.390000000	-0.0024671962	0.0076075947	-0.0002027228
+0	1	3.389977412	2.500000000	4.280000000	0.0041657935	-0.0019482723	0.0059065591
+0	2	3.389977412	2.500000000	2.500000000	0.0040854446	-0.0009348378	-0.0048423723
+0	3	4.639181412	4.642000000	2.500000000	-0.0039675994	0.0007932635	-0.0051361679
+0	4	4.639181412	4.642000000	4.280000000	-0.0037816293	0.0005311058	0.0047338323
+0	5	5.529181412	3.383300000	3.390000000	0.0015952486	-0.0067077147	0.0000970345
+1	0	3.389977412	3.129300000	3.390000000	0.0044258354	0.0024042372	-0.0008406449
+1	1	4.639181412	4.012700000	3.390000000	-0.0040558971	-0.0017453765	0.0002844821
+MeanForce:	0.00636715589131
+0	0	2.500000000	3.758617254	3.390000000	-0.0024684206	0.0068990443	0.0000591344
+0	1	3.389977412	2.500000000	4.280000000	0.0036856891	-0.0008816013	0.0051531800
+0	2	3.389977412	2.500000000	2.500000000	0.0037508503	-0.0012975852	-0.0056808833
+0	3	4.639181412	4.642000000	2.500000000	-0.0042435129	0.0004101912	-0.0039769881
+0	4	4.639181412	4.642000000	4.280000000	-0.0041512466	0.0020476417	0.0065601391
+0	5	5.529181412	3.383300000	3.390000000	0.0015319756	-0.0072699773	0.0001790932
+1	0	3.389977412	3.129300000	3.390000000	0.0059943911	0.0029299568	0.0005446244
+1	1	4.639181412	4.012700000	3.390000000	-0.0040997259	-0.0028376703	-0.0028382997
+MeanForce:	0.00679707844067
+0	0	2.500000000	3.758617254	3.390000000	-0.0009283597	0.0064575514	-0.0002854825
+0	1	3.389977412	2.500000000	4.280000000	0.0040634535	-0.0003128341	0.0044870392
+0	2	3.389977412	2.500000000	2.500000000	0.0036022984	-0.0006456157	-0.0050495582
+0	3	4.639181412	4.642000000	2.500000000	-0.0040024729	0.0023509614	-0.0073865214
+0	4	4.639181412	4.642000000	4.280000000	-0.0039869084	0.0001586332	0.0040626883
+0	5	5.529181412	3.383300000	3.390000000	0.0008489925	-0.0068655727	-0.0001116325
+1	0	3.389977412	3.129300000	3.390000000	0.0029426648	0.0006625953	0.0006330705
+1	1	4.639181412	4.012700000	3.390000000	-0.0025396682	-0.0018057188	0.0036503966
+MeanForce:	0.00600585468709
+0	0	2.500000000	3.758617254	3.390000000	-0.0021767205	0.0073365121	0.0002417044
+0	1	3.389977412	2.500000000	4.280000000	0.0041825563	-0.0000158111	0.0047980374
+0	2	3.389977412	2.500000000	2.500000000	0.0041768412	-0.0008527483	-0.0055094833
+0	3	4.639181412	4.642000000	2.500000000	-0.0044190363	0.0012658994	-0.0063673468
+0	4	4.639181412	4.642000000	4.280000000	-0.0039646040	0.0011017083	0.0056778208
+0	5	5.529181412	3.383300000	3.390000000	0.0010022132	-0.0064361691	0.0000058364
+1	0	3.389977412	3.129300000	3.390000000	0.0034760494	0.0005696146	-0.0000068811
+1	1	4.639181412	4.012700000	3.390000000	-0.0022772993	-0.0029690060	0.0011603121
+MeanForce:	0.00622585420194
+0	0	2.500000000	3.758617254	3.390000000	-0.0010312765	0.0067719463	-0.0000591959
+0	1	3.389977412	2.500000000	4.280000000	0.0041381028	0.0000627267	0.0040116680
+0	2	3.389977412	2.500000000	2.500000000	0.0040449684	-0.0014644947	-0.0061818158
+0	3	4.639181412	4.642000000	2.500000000	-0.0037988920	0.0005836469	-0.0047525356
+0	4	4.639181412	4.642000000	4.280000000	-0.0041474792	-0.0004263496	0.0027085993
+0	5	5.529181412	3.383300000	3.390000000	0.0025431570	-0.0076933660	-0.0004985453
+1	0	3.389977412	3.129300000	3.390000000	0.0030947464	0.0014992376	0.0021005617
+1	1	4.639181412	4.012700000	3.390000000	-0.0048433270	0.0006666528	0.0026712636
+MeanForce:	0.00611855030506
+0	0	2.500000000	3.758617254	3.390000000	0.0008735946	0.0057591429	0.0001224108
+0	1	3.389977412	2.500000000	4.280000000	0.0043429718	-0.0016324826	0.0060843240
+0	2	3.389977412	2.500000000	2.500000000	0.0043428860	-0.0010787870	-0.0050619457
+0	3	4.639181412	4.642000000	2.500000000	-0.0039531100	0.0003301680	-0.0045979739
+0	4	4.639181412	4.642000000	4.280000000	-0.0039502471	0.0016215299	0.0063357188
+0	5	5.529181412	3.383300000	3.390000000	0.0014302533	-0.0068847399	-0.0000408340
+1	0	3.389977412	3.129300000	3.390000000	0.0008837795	0.0039924053	-0.0012566144
+1	1	4.639181412	4.012700000	3.390000000	-0.0039701281	-0.0021072366	-0.0015850856
+MeanForce:	0.00625285098909
+0	0	2.500000000	3.758617254	3.390000000	-0.0008602582	0.0063775538	0.0002717661
+0	1	3.389977412	2.500000000	4.280000000	0.0038103472	-0.0008099421	0.0054115412
+0	2	3.389977412	2.500000000	2.500000000	0.0041788371	-0.0007914537	-0.0051656982
+0	3	4.639181412	4.642000000	2.500000000	-0.0034529384	0.0004634909	-0.0048961342
+0	4	4.639181412	4.642000000	4.280000000	-0.0036942999	0.0012288529	0.0059177067
+0	5	5.529181412	3.383300000	3.390000000	0.0026740044	-0.0071917577	-0.0001767053
+1	0	3.389977412	3.129300000	3.390000000	0.0024880762	0.0017594623	-0.0004076079
+1	1	4.639181412	4.012700000	3.390000000	-0.0051437684	-0.0010362064	-0.0009548684
+MeanForce:	0.00612193028489
+0	0	2.500000000	3.758617254	3.390000000	-0.0018062481	0.0071367254	0.0001452724
+0	1	3.389977412	2.500000000	4.280000000	0.0034444201	-0.0006131262	0.0046678335
+0	2	3.389977412	2.500000000	2.500000000	0.0038375384	-0.0016484916	-0.0062491298
+0	3	4.639181412	4.642000000	2.500000000	-0.0038914710	0.0009344441	-0.0050287205
+0	4	4.639181412	4.642000000	4.280000000	-0.0039736981	0.0011650462	0.0054699590
+0	5	5.529181412	3.383300000	3.390000000	-0.0002004736	-0.0057196526	0.0000215393
+1	0	3.389977412	3.129300000	3.390000000	0.0053238621	0.0020769518	0.0016851523
+1	1	4.639181412	4.012700000	3.390000000	-0.0027339298	-0.0033318971	-0.0007119062
+MeanForce:	0.00625624669441
+0	0	2.500000000	3.758617254	3.390000000	-0.0019018209	0.0070182009	-0.0001907825
+0	1	3.389977412	2.500000000	4.280000000	0.0042307963	-0.0008712210	0.0058832098
+0	2	3.389977412	2.500000000	2.500000000	0.0040432996	-0.0008208364	-0.0059966062
+0	3	4.639181412	4.642000000	2.500000000	-0.0038407395	0.0005155741	-0.0044471978
+0	4	4.639181412	4.642000000	4.280000000	-0.0040390528	0.0009111406	0.0050416419
+0	5	5.529181412	3.383300000	3.390000000	-0.0009400464	-0.0050546234	-0.0000851643
+1	0	3.389977412	3.129300000	3.390000000	0.0034066250	0.0016111612	0.0003874624
+1	1	4.639181412	4.012700000	3.390000000	-0.0009590613	-0.0033093960	-0.0005925633
+MeanForce:	0.00583755447696
+0	0	2.500000000	3.758617254	3.390000000	-0.0003022358	0.0060592333	-0.0003145542
+0	1	3.389977412	2.500000000	4.280000000	0.0040347793	-0.0010852087	0.0059196799
+0	2	3.389977412	2.500000000	2.500000000	0.0037377906	-0.0004590562	-0.0053631082
+0	3	4.639181412	4.642000000	2.500000000	-0.0040310968	0.0003940950	-0.0043269346
+0	4	4.639181412	4.642000000	4.280000000	-0.0035085170	0.0009613995	0.0053234050
+0	5	5.529181412	3.383300000	3.390000000	0.0026590065	-0.0073970033	0.0003588292
+1	0	3.389977412	3.129300000	3.390000000	0.0032979686	0.0027205677	-0.0003326642
+1	1	4.639181412	4.012700000	3.390000000	-0.0058876954	-0.0011940273	-0.0012646530
+MeanForce:	0.00631804398823
+0	0	2.500000000	3.758617254	3.390000000	-0.0010938502	0.0064768239	0.0001669686
+0	1	3.389977412	2.500000000	4.280000000	0.0039065514	-0.0018385501	0.0066115801
+0	2	3.389977412	2.500000000	2.500000000	0.0038878646	-0.0006736487	-0.0045507851
+0	3	4.639181412	4.642000000	2.500000000	-0.0044668741	-0.0003998459	-0.0037885289
+0	4	4.639181412	4.642000000	4.280000000	-0.0042365385	-0.0002003995	0.0041545078
+0	5	5.529181412	3.383300000	3.390000000	0.0010036053	-0.0068157523	0.0001311675
+1	0	3.389977412	3.129300000	3.390000000	0.0020443184	0.0021207849	-0.0024304807
+1	1	4.639181412	4.012700000	3.390000000	-0.0010450769	0.0013305876	-0.0002944292
+MeanForce:	0.00559061491855
+0	0	2.500000000	3.758617254	3.390000000	-0.0017917482	0.0071469009	0.0000874207
+0	1	3.389977412	2.500000000	4.280000000	0.0035508391	-0.0002193332	0.0044663171
+0	2	3.389977412	2.500000000	2.500000000	0.0039468075	0.0005757034	-0.0035559794
+0	3	4.639181412	4.642000000	2.500000000	-0.0039257646	-0.0006508519	-0.0035690560
+0	4	4.639181412	4.642000000	4.280000000	-0.0038806816	0.0003389141	0.0050422197
+0	5	5.529181412	3.383300000	3.390000000	0.0010184577	-0.0070594221	0.0000538228
+1	0	3.389977412	3.129300000	3.390000000	0.0047199402	-0.0011152167	-0.0007781199
+1	1	4.639181412	4.012700000	3.390000000	-0.0036378502	0.0009833056	-0.0017466250
+MeanForce:	0.00579218068156
+0	0	2.500000000	3.758617254	3.390000000	-0.0021942825	0.0078418555	0.0001961681
+0	1	3.389977412	2.500000000	4.280000000	0.0040999690	0.0002899986	0.0041709178
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+1	1	4.639181412	4.012700000	3.390000000	-0.0035758788	0.0000111731	0.0009031529
+MeanForce:	0.00584685631514
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment12/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	16.67	0.53	0.16	0.00	0.01	0.00	0.15	0.14	0.14	0.00	0.01	0.37	0.00	0.00	0.01	0.34	0.00	0.33	0.33	0.00	0.00	0.00	0.00	0.00	
+Wall	19.76	1.20	0.17	0.00	0.01	0.00	0.16	0.15	0.15	0.00	0.01	1.03	0.00	0.00	0.00	0.34	0.00	0.33	0.33	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-117.6119085080
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.668802e-03	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,12 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.515730e-04	-5.597603e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.515730e-04	5.597603e-04	
+0.000000e+00	-1.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.601047e-04	1.494944e-04	-5.617930e-04	
+0.000000e+00	-1.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.601047e-04	1.494944e-04	5.617930e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	2.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	8.601047e-04	1.494944e-04	5.617930e-04	
+0.000000e+00	2.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	8.601047e-04	1.494944e-04	-5.617930e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-4.000000e-10	-3.781778e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.643835e-03	6.244583e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	-2.643835e-03	6.244583e-03	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,673 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	4.639177412	2.500000000	4.280000000	0.0000000000	0.0007145067	0.0053768032
+0	1	4.639177412	2.500000000	2.500000000	0.0000000000	0.0007145067	-0.0053768032
+0	2	3.389977412	4.642000000	4.280000000	0.0031413539	0.0008873165	0.0044895211
+0	3	3.389977412	4.642000000	2.500000000	0.0031413539	0.0008873165	-0.0044895211
+0	4	2.500000000	3.383382746	3.390000000	0.0001241893	-0.0068438197	-0.0000000000
+0	5	5.888377412	4.642000000	2.500000000	-0.0031413539	0.0008873165	-0.0044895211
+0	6	5.888377412	4.642000000	4.280000000	-0.0031413539	0.0008873165	0.0044895211
+0	7	6.778354824	3.383382746	3.390000000	-0.0001241893	-0.0068438197	-0.0000000000
+1	0	4.639177412	3.129300000	3.390000000	-0.0000000000	0.0007136853	-0.0000000000
+1	1	3.389977412	4.012700000	3.390000000	0.0058437497	0.0039978373	-0.0000000000
+1	2	5.888377412	4.012700000	3.390000000	-0.0058437497	0.0039978373	-0.0000000000
+MeanForce:	0.0056014247195
+0	0	4.639177412	2.500000000	4.280000000	0.0000000000	0.0007145126	0.0053768005
+0	1	4.639177412	2.500000000	2.500000000	0.0000000000	0.0007145126	-0.0053768005
+0	2	3.389977412	4.642000000	4.280000000	0.0031413603	0.0008873145	0.0044895199
+0	3	3.389977412	4.642000000	2.500000000	0.0031413603	0.0008873145	-0.0044895199
+0	4	2.500000000	3.383382746	3.390000000	0.0001242071	-0.0068438144	-0.0000000000
+0	5	5.888377412	4.642000000	2.500000000	-0.0031413603	0.0008873145	-0.0044895199
+0	6	5.888377412	4.642000000	4.280000000	-0.0031413603	0.0008873145	0.0044895199
+0	7	6.778354824	3.383382746	3.390000000	-0.0001242071	-0.0068438144	-0.0000000000
+1	0	4.639177412	3.129300000	3.390000000	-0.0000000000	0.0007136873	-0.0000000000
+1	1	3.389977412	4.012700000	3.390000000	0.0058438316	0.0039978292	-0.0000000000
+1	2	5.888377412	4.012700000	3.390000000	-0.0058438316	0.0039978292	-0.0000000000
+MeanForce:	0.00560143595769
+0	0	4.639177412	2.500000000	4.280000000	0.0001702558	0.0002984494	0.0060489115
+0	1	4.639177412	2.500000000	2.500000000	0.0002607499	0.0001169452	-0.0059539135
+0	2	3.389977412	4.642000000	4.280000000	0.0030999860	0.0006074650	0.0042522189
+0	3	3.389977412	4.642000000	2.500000000	0.0032251156	0.0012355651	-0.0055718072
+0	4	2.500000000	3.383382746	3.390000000	0.0016004440	-0.0062786020	-0.0001388250
+0	5	5.888377412	4.642000000	2.500000000	-0.0032099616	0.0005779906	-0.0040031982
+0	6	5.888377412	4.642000000	4.280000000	-0.0030111527	0.0012107875	0.0048640278
+0	7	6.778354824	3.383382746	3.390000000	0.0014248491	-0.0077414499	0.0000744860
+1	0	4.639177412	3.129300000	3.390000000	-0.0017375107	0.0014666015	-0.0006224355
+1	1	3.389977412	4.012700000	3.390000000	0.0051091876	0.0033412579	0.0018077069
+1	2	5.888377412	4.012700000	3.390000000	-0.0069319629	0.0051649897	-0.0007571718
+MeanForce:	0.00605796404831
+0	0	4.639177412	2.500000000	4.280000000	0.0000748485	0.0011252537	0.0052814082
+0	1	4.639177412	2.500000000	2.500000000	-0.0004374673	0.0015244456	-0.0049988226
+0	2	3.389977412	4.642000000	4.280000000	0.0029529730	0.0015118005	0.0053783393
+0	3	3.389977412	4.642000000	2.500000000	0.0029589994	0.0011993608	-0.0046354417
+0	4	2.500000000	3.383382746	3.390000000	-0.0000869285	-0.0068273755	0.0001843852
+0	5	5.888377412	4.642000000	2.500000000	-0.0032325247	0.0009536067	-0.0048080722
+0	6	5.888377412	4.642000000	4.280000000	-0.0032694385	0.0002170673	0.0038001352
+0	7	6.778354824	3.383382746	3.390000000	-0.0001999653	-0.0067726160	-0.0000119497
+1	0	4.639177412	3.129300000	3.390000000	-0.0000531264	-0.0005656757	0.0000383247
+1	1	3.389977412	4.012700000	3.390000000	0.0065130201	0.0029282515	-0.0013126471
+1	2	5.888377412	4.012700000	3.390000000	-0.0052203903	0.0047058811	0.0010843406
+MeanForce:	0.00563905735532
+0	0	4.639177412	2.500000000	4.280000000	0.0004098026	0.0010930533	0.0046644032
+0	1	4.639177412	2.500000000	2.500000000	-0.0001680335	0.0005430905	-0.0054400561
+0	2	3.389977412	4.642000000	4.280000000	0.0035479435	0.0004928899	0.0035128917
+0	3	3.389977412	4.642000000	2.500000000	0.0031095022	0.0016485012	-0.0053099609
+0	4	2.500000000	3.383382746	3.390000000	-0.0000122874	-0.0071429045	-0.0003117627
+0	5	5.888377412	4.642000000	2.500000000	-0.0032661757	0.0006101743	-0.0043188862
+0	6	5.888377412	4.642000000	4.280000000	-0.0030038036	0.0007645492	0.0044805139
+0	7	6.778354824	3.383382746	3.390000000	-0.0002462368	-0.0067945441	0.0001125227
+1	0	4.639177412	3.129300000	3.390000000	-0.0015974837	0.0005684821	0.0007500355
+1	1	3.389977412	4.012700000	3.390000000	0.0062716141	0.0034497847	0.0018327053
+1	2	5.888377412	4.012700000	3.390000000	-0.0050448418	0.0047669235	0.0000275936
+MeanForce:	0.00569963577146
+0	0	4.639177412	2.500000000	4.280000000	-0.0000632902	0.0001933178	0.0060461092
+0	1	4.639177412	2.500000000	2.500000000	-0.0000735177	-0.0002371500	-0.0066016599
+0	2	3.389977412	4.642000000	4.280000000	0.0030630307	0.0010809275	0.0046081940
+0	3	3.389977412	4.642000000	2.500000000	0.0034779437	0.0012965234	-0.0045839231
+0	4	2.500000000	3.383382746	3.390000000	-0.0016366308	-0.0083510025	0.0003770951
+0	5	5.888377412	4.642000000	2.500000000	-0.0033581514	0.0006974862	-0.0042164797
+0	6	5.888377412	4.642000000	4.280000000	-0.0032670211	0.0011790600	0.0048839865
+0	7	6.778354824	3.383382746	3.390000000	0.0000977217	-0.0072302637	0.0000294020
+1	0	4.639177412	3.129300000	3.390000000	0.0003712693	0.0024721266	0.0004750583
+1	1	3.389977412	4.012700000	3.390000000	0.0075001111	0.0048412541	-0.0003721156
+1	2	5.888377412	4.012700000	3.390000000	-0.0061114653	0.0040577206	-0.0006456668
+MeanForce:	0.00638300496921
+0	0	4.639177412	2.500000000	4.280000000	0.0004926843	0.0008498470	0.0052062361
+0	1	4.639177412	2.500000000	2.500000000	0.0006229857	0.0010465366	-0.0048054118
+0	2	3.389977412	4.642000000	4.280000000	0.0032327348	0.0007594731	0.0044668948
+0	3	3.389977412	4.642000000	2.500000000	0.0031887739	0.0007299140	-0.0042523203
+0	4	2.500000000	3.383382746	3.390000000	-0.0003386204	-0.0074019130	0.0000714112
+0	5	5.888377412	4.642000000	2.500000000	-0.0032390029	0.0015525816	-0.0050514154
+0	6	5.888377412	4.642000000	4.280000000	-0.0033143664	0.0011460645	0.0048101855
+0	7	6.778354824	3.383382746	3.390000000	-0.0003717937	-0.0061495055	0.0001061225
+1	0	4.639177412	3.129300000	3.390000000	-0.0020694160	0.0012670056	-0.0002526165
+1	1	3.389977412	4.012700000	3.390000000	0.0067747725	0.0045674012	-0.0002900357
+1	2	5.888377412	4.012700000	3.390000000	-0.0049787516	0.0016325949	-0.0000090503
+MeanForce:	0.00570583303858
+0	0	4.639177412	2.500000000	4.280000000	0.0000686112	0.0012764871	0.0044911803
+0	1	4.639177412	2.500000000	2.500000000	0.0000027722	0.0013824096	-0.0045572191
+0	2	3.389977412	4.642000000	4.280000000	0.0030843545	0.0014612488	0.0056782663
+0	3	3.389977412	4.642000000	2.500000000	0.0031714107	0.0013919607	-0.0053738402
+0	4	2.500000000	3.383382746	3.390000000	0.0000789699	-0.0070576678	0.0001726247
+0	5	5.888377412	4.642000000	2.500000000	-0.0029053579	0.0013689134	-0.0046419078
+0	6	5.888377412	4.642000000	4.280000000	-0.0031866858	0.0019538027	0.0053958338
+0	7	6.778354824	3.383382746	3.390000000	-0.0012223862	-0.0062565275	-0.0001574091
+1	0	4.639177412	3.129300000	3.390000000	-0.0004384639	-0.0009941624	0.0003220250
+1	1	3.389977412	4.012700000	3.390000000	0.0062336700	0.0032237312	-0.0006150995
+1	2	5.888377412	4.012700000	3.390000000	-0.0048868947	0.0022498043	-0.0007144544
+MeanForce:	0.00560919179238
+0	0	4.639177412	2.500000000	4.280000000	0.0001011588	0.0008855188	0.0055831055
+0	1	4.639177412	2.500000000	2.500000000	-0.0000305499	0.0009724526	-0.0050084812
+0	2	3.389977412	4.642000000	4.280000000	0.0028250918	0.0010538015	0.0044201524
+0	3	3.389977412	4.642000000	2.500000000	0.0027587357	0.0001470546	-0.0033735542
+0	4	2.500000000	3.383382746	3.390000000	-0.0005572604	-0.0072732659	-0.0001564482
+0	5	5.888377412	4.642000000	2.500000000	-0.0034117517	0.0009898176	-0.0046060034
+0	6	5.888377412	4.642000000	4.280000000	-0.0034255033	0.0011779387	0.0044523550
+0	7	6.778354824	3.383382746	3.390000000	-0.0011630812	-0.0064925659	-0.0002091496
+1	0	4.639177412	3.129300000	3.390000000	-0.0016817895	-0.0003554165	-0.0011000752
+1	1	3.389977412	4.012700000	3.390000000	0.0081993780	0.0049361811	-0.0007127577
+1	2	5.888377412	4.012700000	3.390000000	-0.0036144284	0.0039584834	0.0007108565
+MeanForce:	0.00572401866842
+0	0	4.639177412	2.500000000	4.280000000	0.0000695962	0.0007452257	0.0055487716
+0	1	4.639177412	2.500000000	2.500000000	0.0003423157	0.0007684080	-0.0054298925
+0	2	3.389977412	4.642000000	4.280000000	0.0028709231	0.0005083254	0.0036257923
+0	3	3.389977412	4.642000000	2.500000000	0.0032433157	0.0001275979	-0.0035694364
+0	4	2.500000000	3.383382746	3.390000000	-0.0005999078	-0.0076116468	-0.0000447686
+0	5	5.888377412	4.642000000	2.500000000	-0.0027269337	0.0003746991	-0.0040210232
+0	6	5.888377412	4.642000000	4.280000000	-0.0030560893	0.0009831435	0.0051172827
+0	7	6.778354824	3.383382746	3.390000000	0.0002033127	-0.0069362228	-0.0000236701
+1	0	4.639177412	3.129300000	3.390000000	-0.0015427891	-0.0001373921	-0.0002956745
+1	1	3.389977412	4.012700000	3.390000000	0.0074024479	0.0060509583	0.0004193370
+1	2	5.888377412	4.012700000	3.390000000	-0.0062061913	0.0051269036	-0.0013267184
+MeanForce:	0.00594225620202
+0	0	4.639177412	2.500000000	4.280000000	-0.0002900320	0.0005532031	0.0049655005
+0	1	4.639177412	2.500000000	2.500000000	0.0000377547	0.0011311782	-0.0044955124
+0	2	3.389977412	4.642000000	4.280000000	0.0030409529	0.0007738023	0.0041257763
+0	3	3.389977412	4.642000000	2.500000000	0.0031660558	0.0014201678	-0.0048113170
+0	4	2.500000000	3.383382746	3.390000000	0.0006062509	-0.0066834963	0.0001440192
+0	5	5.888377412	4.642000000	2.500000000	-0.0031722020	0.0004023727	-0.0038234556
+0	6	5.888377412	4.642000000	4.280000000	-0.0034009020	0.0003827223	0.0043033730
+0	7	6.778354824	3.383382746	3.390000000	-0.0001928891	-0.0069747908	0.0001360253
+1	0	4.639177412	3.129300000	3.390000000	-0.0013166004	0.0005753970	0.0000856062
+1	1	3.389977412	4.012700000	3.390000000	0.0063883864	0.0028341831	0.0004925820
+1	2	5.888377412	4.012700000	3.390000000	-0.0048667753	0.0055852606	-0.0011225975
+MeanForce:	0.00553347214652
+0	0	4.639177412	2.500000000	4.280000000	-0.0000838144	0.0008848315	0.0049740959
+0	1	4.639177412	2.500000000	2.500000000	0.0001086624	0.0008591886	-0.0057356685
+0	2	3.389977412	4.642000000	4.280000000	0.0035101071	0.0017039550	0.0055660676
+0	3	3.389977412	4.642000000	2.500000000	0.0032638211	0.0005983909	-0.0037029416
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+0	1	4.639177412	2.500000000	2.500000000	-0.0002621408	0.0005421707	-0.0051317209
+0	2	3.389977412	4.642000000	4.280000000	0.0036079247	0.0016932460	0.0053597333
+0	3	3.389977412	4.642000000	2.500000000	0.0035057229	0.0002640542	-0.0036654630
+0	4	2.500000000	3.383382746	3.390000000	0.0010003738	-0.0064666596	-0.0001945354
+0	5	5.888377412	4.642000000	2.500000000	-0.0030826326	0.0012370590	-0.0051816647
+0	6	5.888377412	4.642000000	4.280000000	-0.0033446237	0.0001040494	0.0031929777
+0	7	6.778354824	3.383382746	3.390000000	0.0007680069	-0.0075063119	-0.0003041933
+1	0	4.639177412	3.129300000	3.390000000	0.0014861063	0.0021135605	-0.0009805496
+1	1	3.389977412	4.012700000	3.390000000	0.0036039628	0.0032883656	-0.0013931622
+1	2	5.888377412	4.012700000	3.390000000	-0.0072309417	0.0044808210	0.0025135296
+MeanForce:	0.00584558237141
+0	0	4.639177412	2.500000000	4.280000000	-0.0000797428	-0.0004589659	0.0070601674
+0	1	4.639177412	2.500000000	2.500000000	0.0000054403	0.0009841311	-0.0044975074
+0	2	3.389977412	4.642000000	4.280000000	0.0031198398	0.0021696952	0.0059249102
+0	3	3.389977412	4.642000000	2.500000000	0.0031021262	0.0015141228	-0.0052712759
+0	4	2.500000000	3.383382746	3.390000000	0.0001750984	-0.0068075984	-0.0001359142
+0	5	5.888377412	4.642000000	2.500000000	-0.0031602475	0.0004646530	-0.0045654366
+0	6	5.888377412	4.642000000	4.280000000	-0.0028849061	0.0006468892	0.0047271293
+0	7	6.778354824	3.383382746	3.390000000	-0.0008761930	-0.0061754140	0.0000954893
+1	0	4.639177412	3.129300000	3.390000000	-0.0002836726	0.0014099210	-0.0031682263
+1	1	3.389977412	4.012700000	3.390000000	0.0060254106	0.0020162406	-0.0002056345
+1	2	5.888377412	4.012700000	3.390000000	-0.0051431533	0.0042363255	0.0000362987
+MeanForce:	0.00597415991961
+0	0	4.639177412	2.500000000	4.280000000	-0.0002123156	0.0000416183	0.0055552919
+0	1	4.639177412	2.500000000	2.500000000	-0.0000893434	-0.0005531441	-0.0066538135
+0	2	3.389977412	4.642000000	4.280000000	0.0031176019	0.0007191042	0.0048061728
+0	3	3.389977412	4.642000000	2.500000000	0.0029355504	0.0003789802	-0.0044742742
+0	4	2.500000000	3.383382746	3.390000000	-0.0011427398	-0.0071963072	-0.0001675885
+0	5	5.888377412	4.642000000	2.500000000	-0.0033374007	0.0001142207	-0.0031656195
+0	6	5.888377412	4.642000000	4.280000000	-0.0033860002	0.0011430832	0.0052643918
+0	7	6.778354824	3.383382746	3.390000000	-0.0006490195	-0.0064914018	0.0002998528
+1	0	4.639177412	3.129300000	3.390000000	0.0002768821	0.0043158315	0.0015616974
+1	1	3.389977412	4.012700000	3.390000000	0.0078667405	0.0040896942	-0.0002340178
+1	2	5.888377412	4.012700000	3.390000000	-0.0053799557	0.0034383208	-0.0027920932
+MeanForce:	0.00623587091663
+0	0	4.639177412	2.500000000	4.280000000	-0.0004063356	0.0005489513	0.0057973194
+0	1	4.639177412	2.500000000	2.500000000	0.0001253444	0.0007720486	-0.0055977565
+0	2	3.389977412	4.642000000	4.280000000	0.0034577539	0.0002128589	0.0033587424
+0	3	3.389977412	4.642000000	2.500000000	0.0030477678	0.0011947410	-0.0051594074
+0	4	2.500000000	3.383382746	3.390000000	-0.0007366173	-0.0075092076	-0.0003822168
+0	5	5.888377412	4.642000000	2.500000000	-0.0030460021	0.0014478065	-0.0050918299
+0	6	5.888377412	4.642000000	4.280000000	-0.0031535559	0.0009990030	0.0045347301
+0	7	6.778354824	3.383382746	3.390000000	-0.0002059059	-0.0066008014	-0.0000237708
+1	0	4.639177412	3.129300000	3.390000000	-0.0005304535	0.0011337704	-0.0000899954
+1	1	3.389977412	4.012700000	3.390000000	0.0069127244	0.0045298463	0.0023341410
+1	2	5.888377412	4.012700000	3.390000000	-0.0054647202	0.0032709831	0.0003200439
+MeanForce:	0.00586585541745
+0	0	4.639177412	2.500000000	4.280000000	0.0001074361	0.0011951596	0.0041192109
+0	1	4.639177412	2.500000000	2.500000000	0.0000063981	-0.0000942720	-0.0066536720
+0	2	3.389977412	4.642000000	4.280000000	0.0032170153	0.0010351348	0.0050805384
+0	3	3.389977412	4.642000000	2.500000000	0.0026514503	0.0007025260	-0.0041120107
+0	4	2.500000000	3.383382746	3.390000000	-0.0005308941	-0.0073346755	-0.0000326263
+0	5	5.888377412	4.642000000	2.500000000	-0.0029053249	0.0014228396	-0.0056161853
+0	6	5.888377412	4.642000000	4.280000000	-0.0032870762	0.0000730667	0.0038873902
+0	7	6.778354824	3.383382746	3.390000000	0.0012698149	-0.0082276727	-0.0001173271
+1	0	4.639177412	3.129300000	3.390000000	-0.0003596266	0.0000256578	0.0036239462
+1	1	3.389977412	4.012700000	3.390000000	0.0073032173	0.0049290102	-0.0016094220
+1	2	5.888377412	4.012700000	3.390000000	-0.0074724102	0.0062732255	0.0014301578
+MeanForce:	0.00651830641599
+0	0	4.639177412	2.500000000	4.280000000	-0.0000256422	0.0007258158	0.0053429274
+0	1	4.639177412	2.500000000	2.500000000	0.0001420389	0.0013973764	-0.0040363116
+0	2	3.389977412	4.642000000	4.280000000	0.0028789992	0.0017220419	0.0051423865
+0	3	3.389977412	4.642000000	2.500000000	0.0031005307	0.0007389474	-0.0043000643
+0	4	2.500000000	3.383382746	3.390000000	-0.0005946461	-0.0072394012	-0.0001381291
+0	5	5.888377412	4.642000000	2.500000000	-0.0035092085	0.0012912061	-0.0047791127
+0	6	5.888377412	4.642000000	4.280000000	-0.0029075913	0.0006681985	0.0038090728
+0	7	6.778354824	3.383382746	3.390000000	0.0001432922	-0.0072559686	0.0002490564
+1	0	4.639177412	3.129300000	3.390000000	-0.0007248943	-0.0002050803	-0.0020894808
+1	1	3.389977412	4.012700000	3.390000000	0.0071450026	0.0036299134	-0.0002498137
+1	2	5.888377412	4.012700000	3.390000000	-0.0056478812	0.0045269507	0.0010494691
+MeanForce:	0.00583132216033
+0	0	4.639177412	2.500000000	4.280000000	-0.0002795175	0.0007148258	0.0057116615
+0	1	4.639177412	2.500000000	2.500000000	-0.0000009507	0.0012860325	-0.0046553385
+0	2	3.389977412	4.642000000	4.280000000	0.0030265072	0.0005598232	0.0035455844
+0	3	3.389977412	4.642000000	2.500000000	0.0031209356	0.0016878123	-0.0056637474
+0	4	2.500000000	3.383382746	3.390000000	0.0003199059	-0.0064584643	-0.0002171344
+0	5	5.888377412	4.642000000	2.500000000	-0.0033175668	0.0016505216	-0.0053696895
+0	6	5.888377412	4.642000000	4.280000000	-0.0031816153	0.0021157115	0.0063971991
+0	7	6.778354824	3.383382746	3.390000000	0.0004865942	-0.0074137851	0.0002978769
+1	0	4.639177412	3.129300000	3.390000000	0.0016259892	0.0005133336	-0.0013926318
+1	1	3.389977412	4.012700000	3.390000000	0.0051974056	0.0033055646	0.0027618994
+1	2	5.888377412	4.012700000	3.390000000	-0.0069976874	0.0020386243	-0.0014156796
+MeanForce:	0.00602083180586
+0	0	4.639177412	2.500000000	4.280000000	0.0001155219	-0.0007107943	0.0070835860
+0	1	4.639177412	2.500000000	2.500000000	-0.0001500459	0.0005511665	-0.0052182206
+0	2	3.389977412	4.642000000	4.280000000	0.0030280521	0.0005038585	0.0037389288
+0	3	3.389977412	4.642000000	2.500000000	0.0030536337	0.0011278800	-0.0045606155
+0	4	2.500000000	3.383382746	3.390000000	0.0002377309	-0.0065306536	0.0000434173
+0	5	5.888377412	4.642000000	2.500000000	-0.0029924456	0.0017610052	-0.0052214899
+0	6	5.888377412	4.642000000	4.280000000	-0.0032149147	0.0011217606	0.0042509879
+0	7	6.778354824	3.383382746	3.390000000	-0.0003911268	-0.0066582998	-0.0001667074
+1	0	4.639177412	3.129300000	3.390000000	0.0003593226	0.0025355688	-0.0018752504
+1	1	3.389977412	4.012700000	3.390000000	0.0057887846	0.0037677043	0.0007076389
+1	2	5.888377412	4.012700000	3.390000000	-0.0058345130	0.0025308038	0.0012177248
+MeanForce:	0.00584789636146
+0	0	4.639177412	2.500000000	4.280000000	-0.0001476243	0.0006706120	0.0056810314
+0	1	4.639177412	2.500000000	2.500000000	0.0000182079	0.0010672383	-0.0046626688
+0	2	3.389977412	4.642000000	4.280000000	0.0031271204	0.0007994658	0.0040487849
+0	3	3.389977412	4.642000000	2.500000000	0.0030698645	0.0016517361	-0.0054459505
+0	4	2.500000000	3.383382746	3.390000000	0.0001711402	-0.0065600135	-0.0000941025
+0	5	5.888377412	4.642000000	2.500000000	-0.0031416133	-0.0005557219	-0.0028277236
+0	6	5.888377412	4.642000000	4.280000000	-0.0033629031	0.0007390438	0.0042023926
+0	7	6.778354824	3.383382746	3.390000000	0.0007202401	-0.0077340357	-0.0003318013
+1	0	4.639177412	3.129300000	3.390000000	-0.0000791646	0.0003187259	-0.0015029933
+1	1	3.389977412	4.012700000	3.390000000	0.0057739570	0.0028622451	0.0017694091
+1	2	5.888377412	4.012700000	3.390000000	-0.0061492249	0.0067407041	-0.0008363779
+MeanForce:	0.00577881539431
+0	0	4.639177412	2.500000000	4.280000000	0.0002677971	-0.0005407237	0.0067525913
+0	1	4.639177412	2.500000000	2.500000000	-0.0000733782	0.0011286738	-0.0045849748
+0	2	3.389977412	4.642000000	4.280000000	0.0032035179	0.0007778399	0.0048485798
+0	3	3.389977412	4.642000000	2.500000000	0.0032597590	-0.0004902455	-0.0024412586
+0	4	2.500000000	3.383382746	3.390000000	0.0004035802	-0.0067001181	0.0003667902
+0	5	5.888377412	4.642000000	2.500000000	-0.0034268203	0.0007370405	-0.0046976025
+0	6	5.888377412	4.642000000	4.280000000	-0.0030745294	0.0014753111	0.0054600338
+0	7	6.778354824	3.383382746	3.390000000	0.0000986500	-0.0069393800	0.0000485670
+1	0	4.639177412	3.129300000	3.390000000	-0.0006580635	0.0020724749	-0.0020732205
+1	1	3.389977412	4.012700000	3.390000000	0.0056569812	0.0050176133	-0.0031505818
+1	2	5.888377412	4.012700000	3.390000000	-0.0056574939	0.0034615136	-0.0005289237
+MeanForce:	0.00593435010676
+0	0	4.639177412	2.500000000	4.280000000	0.0000413346	0.0007520325	0.0046016978
+0	1	4.639177412	2.500000000	2.500000000	0.0002292250	0.0002030094	-0.0059590877
+0	2	3.389977412	4.642000000	4.280000000	0.0030815788	0.0006172712	0.0036886299
+0	3	3.389977412	4.642000000	2.500000000	0.0029868577	0.0014790960	-0.0050538558
+0	4	2.500000000	3.383382746	3.390000000	0.0001314842	-0.0068115984	-0.0000935175
+0	5	5.888377412	4.642000000	2.500000000	-0.0030255496	0.0006123027	-0.0040134922
+0	6	5.888377412	4.642000000	4.280000000	-0.0032668108	0.0009553085	0.0045413906
+0	7	6.778354824	3.383382746	3.390000000	-0.0002244621	-0.0064512190	-0.0000750793
+1	0	4.639177412	3.129300000	3.390000000	-0.0001030349	0.0013853264	0.0018162601
+1	1	3.389977412	4.012700000	3.390000000	0.0060664613	0.0038250959	0.0013524149
+1	2	5.888377412	4.012700000	3.390000000	-0.0059170842	0.0034333749	-0.0008053608
+MeanForce:	0.00563731222587
+0	0	4.639177412	2.500000000	4.280000000	-0.0000183514	0.0005489378	0.0056403104
+0	1	4.639177412	2.500000000	2.500000000	0.0000975413	0.0002043948	-0.0061609951
+0	2	3.389977412	4.642000000	4.280000000	0.0031156521	0.0017122614	0.0053655172
+0	3	3.389977412	4.642000000	2.500000000	0.0034153268	0.0017823190	-0.0055045043
+0	4	2.500000000	3.383382746	3.390000000	0.0011030654	-0.0055782781	0.0001270509
+0	5	5.888377412	4.642000000	2.500000000	-0.0032019174	0.0011661497	-0.0052164015
+0	6	5.888377412	4.642000000	4.280000000	-0.0033706708	0.0008088666	0.0045587352
+0	7	6.778354824	3.383382746	3.390000000	-0.0000511188	-0.0067874487	-0.0001711965
+1	0	4.639177412	3.129300000	3.390000000	-0.0016938583	0.0031686752	0.0004321615
+1	1	3.389977412	4.012700000	3.390000000	0.0055707243	-0.0005734236	0.0001514542
+1	2	5.888377412	4.012700000	3.390000000	-0.0049663932	0.0035475459	0.0007778680
+MeanForce:	0.00589057283204
+0	0	4.639177412	2.500000000	4.280000000	0.0000623899	0.0005248881	0.0058799079
+0	1	4.639177412	2.500000000	2.500000000	0.0000397612	0.0002794451	-0.0062494882
+0	2	3.389977412	4.642000000	4.280000000	0.0031051893	0.0010878257	0.0046871763
+0	3	3.389977412	4.642000000	2.500000000	0.0031219143	0.0011901564	-0.0046056912
+0	4	2.500000000	3.383382746	3.390000000	0.0007065717	-0.0063720399	0.0001363060
+0	5	5.888377412	4.642000000	2.500000000	-0.0032217085	0.0011045345	-0.0043872956
+0	6	5.888377412	4.642000000	4.280000000	-0.0029624704	-0.0001571015	0.0028365494
+0	7	6.778354824	3.383382746	3.390000000	-0.0001005475	-0.0069098672	0.0002902854
+1	0	4.639177412	3.129300000	3.390000000	-0.0009522896	0.0014512650	0.0004334559
+1	1	3.389977412	4.012700000	3.390000000	0.0058623348	0.0026451401	-0.0002926985
+1	2	5.888377412	4.012700000	3.390000000	-0.0056611451	0.0051557538	0.0012714927
+MeanForce:	0.00568664085152
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment13/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	95.58	2.31	0.61	0.00	0.04	0.00	0.57	0.56	0.56	0.00	0.01	1.70	0.00	0.02	0.01	1.62	0.00	1.62	1.62	0.00	0.00	0.00	0.00	0.00	
+Wall	107.04	2.62	0.67	0.00	0.04	0.01	0.63	0.62	0.62	0.00	0.01	1.95	0.00	0.01	0.01	1.86	0.00	1.85	1.85	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-117.6119099392
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.668676e-03	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,12 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	8.599285e-04	-1.493702e-04	-5.617378e-04	
+0.000000e+00	0.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	8.599285e-04	-1.493702e-04	5.617378e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	-8.833492e-01	0.000000e+00	1.850000e-08	7.514009e-04	-5.596664e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	-8.833492e-01	0.000000e+00	1.850000e-08	7.514009e-04	5.596664e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.601860e-04	-1.493094e-04	5.619333e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.601860e-04	-1.493094e-04	-5.619333e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-2.639134e-03	-6.241400e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	-8.833492e-01	0.000000e+00	-4.754000e-07	3.781012e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.642674e-03	-6.243931e-03	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,673 @@
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+1	0	5.888453664	3.129300000	3.390000000	-0.0047172889	-0.0007458041	-0.0008798917
+1	1	4.639253664	4.012700000	3.390000000	-0.0021360640	-0.0048683772	0.0012700025
+1	2	3.389953664	3.129300000	3.390000000	0.0068984779	-0.0023973857	-0.0000966624
+MeanForce:	0.00601492426838
+0	0	5.888453664	2.500000000	4.280000000	-0.0029404303	-0.0007325634	0.0048223416
+0	1	5.888453664	2.500000000	2.500000000	-0.0030893377	-0.0009182521	-0.0046494075
+0	2	6.778407327	3.758650838	3.390000000	0.0005881356	0.0070523743	0.0002988613
+0	3	4.639253664	4.642000000	4.280000000	-0.0003123949	-0.0011278147	0.0049569063
+0	4	4.639253664	4.642000000	2.500000000	-0.0000461307	-0.0012203266	-0.0049708769
+0	5	3.389953664	2.500000000	2.500000000	0.0030863639	-0.0017465145	-0.0054521630
+0	6	3.389953664	2.500000000	4.280000000	0.0030821058	-0.0015217854	0.0054663114
+0	7	2.500000000	3.758650838	3.390000000	0.0011416709	0.0055240711	0.0001614304
+1	0	5.888453664	3.129300000	3.390000000	-0.0072775482	-0.0037613039	-0.0007246743
+1	1	4.639253664	4.012700000	3.390000000	0.0004726739	-0.0013208739	0.0003455377
+1	2	3.389953664	3.129300000	3.390000000	0.0052948917	-0.0002270107	-0.0002542671
+MeanForce:	0.00565697849625
+0	0	5.888453664	2.500000000	4.280000000	-0.0027800244	-0.0003847310	0.0034543094
+0	1	5.888453664	2.500000000	2.500000000	-0.0028551720	-0.0009510750	-0.0044486062
+0	2	6.778407327	3.758650838	3.390000000	-0.0013693098	0.0057661066	-0.0000764351
+0	3	4.639253664	4.642000000	4.280000000	-0.0000988738	-0.0008824504	0.0053298686
+0	4	4.639253664	4.642000000	2.500000000	-0.0001965971	-0.0008255050	-0.0055228487
+0	5	3.389953664	2.500000000	2.500000000	0.0031012534	-0.0015128206	-0.0050678602
+0	6	3.389953664	2.500000000	4.280000000	0.0030037798	-0.0006627042	0.0041120735
+0	7	2.500000000	3.758650838	3.390000000	-0.0004064551	0.0072585841	0.0001622969
+1	0	5.888453664	3.129300000	3.390000000	-0.0051635019	-0.0037670149	0.0011616723
+1	1	4.639253664	4.012700000	3.390000000	-0.0004435399	-0.0003429300	0.0002298510
+1	2	3.389953664	3.129300000	3.390000000	0.0072084408	-0.0036954595	0.0006656785
+MeanForce:	0.00550069648769
+0	0	5.888453664	2.500000000	4.280000000	-0.0033509508	-0.0006814958	0.0039193600
+0	1	5.888453664	2.500000000	2.500000000	-0.0036264175	-0.0015437323	-0.0051287039
+0	2	6.778407327	3.758650838	3.390000000	-0.0016577293	0.0062650021	0.0001395687
+0	3	4.639253664	4.642000000	4.280000000	-0.0000433631	-0.0010162758	0.0049127634
+0	4	4.639253664	4.642000000	2.500000000	-0.0003192821	-0.0015554794	-0.0039396012
+0	5	3.389953664	2.500000000	2.500000000	0.0029867363	-0.0010977525	-0.0045574848
+0	6	3.389953664	2.500000000	4.280000000	0.0028903413	-0.0008969075	0.0043570603
+0	7	2.500000000	3.758650838	3.390000000	0.0007271216	0.0062735264	0.0001095264
+1	0	5.888453664	3.129300000	3.390000000	-0.0026220063	-0.0036705591	0.0013422482
+1	1	4.639253664	4.012700000	3.390000000	-0.0002722583	0.0012999917	-0.0012323981
+1	2	3.389953664	3.129300000	3.390000000	0.0052878082	-0.0033763178	0.0000776609
+MeanForce:	0.00521714720973
+0	0	5.888453664	2.500000000	4.280000000	-0.0029029914	-0.0003810200	0.0035973420
+0	1	5.888453664	2.500000000	2.500000000	-0.0028971633	-0.0015932785	-0.0059606564
+0	2	6.778407327	3.758650838	3.390000000	0.0001892937	0.0067806610	-0.0003321929
+0	3	4.639253664	4.642000000	4.280000000	0.0000262657	-0.0001962332	0.0059744730
+0	4	4.639253664	4.642000000	2.500000000	0.0000599373	-0.0005331979	-0.0050217866
+0	5	3.389953664	2.500000000	2.500000000	0.0028872457	-0.0010320577	-0.0045824694
+0	6	3.389953664	2.500000000	4.280000000	0.0029198994	-0.0017170216	0.0051824068
+0	7	2.500000000	3.758650838	3.390000000	0.0010611531	0.0060155574	-0.0001770243
+1	0	5.888453664	3.129300000	3.390000000	-0.0067859222	-0.0038520264	0.0031062897
+1	1	4.639253664	4.012700000	3.390000000	-0.0003315150	-0.0012400910	-0.0016675828
+1	2	3.389953664	3.129300000	3.390000000	0.0057737971	-0.0022512922	-0.0001187991
+MeanForce:	0.00579920504269
+0	0	5.888453664	2.500000000	4.280000000	-0.0031141071	-0.0004149740	0.0044261063
+0	1	5.888453664	2.500000000	2.500000000	-0.0031447817	-0.0003713603	-0.0043715047
+0	2	6.778407327	3.758650838	3.390000000	-0.0003201504	0.0069671555	0.0000174215
+0	3	4.639253664	4.642000000	4.280000000	-0.0001828820	0.0001304407	0.0057422017
+0	4	4.639253664	4.642000000	2.500000000	-0.0003199915	0.0006316221	-0.0064321647
+0	5	3.389953664	2.500000000	2.500000000	0.0031568860	-0.0001978830	-0.0036936417
+0	6	3.389953664	2.500000000	4.280000000	0.0031878369	0.0002202045	0.0033043633
+0	7	2.500000000	3.758650838	3.390000000	0.0000358429	0.0067058615	0.0000904888
+1	0	5.888453664	3.129300000	3.390000000	-0.0068227214	-0.0046289661	-0.0000115654
+1	1	4.639253664	4.012700000	3.390000000	0.0018726381	-0.0035112816	0.0007540067
+1	2	3.389953664	3.129300000	3.390000000	0.0056514302	-0.0055308193	0.0001742882
+MeanForce:	0.00603531531657
+0	0	5.888453664	2.500000000	4.280000000	-0.0031252218	-0.0004482448	0.0037899021
+0	1	5.888453664	2.500000000	2.500000000	-0.0031612166	-0.0004473042	-0.0039339479
+0	2	6.778407327	3.758650838	3.390000000	0.0007796395	0.0077613158	-0.0000621316
+0	3	4.639253664	4.642000000	4.280000000	0.0001179515	-0.0008029246	0.0054772479
+0	4	4.639253664	4.642000000	2.500000000	0.0001562563	-0.0009786260	-0.0052662760
+0	5	3.389953664	2.500000000	2.500000000	0.0031064799	-0.0005128917	-0.0040091565
+0	6	3.389953664	2.500000000	4.280000000	0.0030806599	-0.0004309219	0.0041688096
+0	7	2.500000000	3.758650838	3.390000000	0.0020510202	0.0059958699	0.0001279082
+1	0	5.888453664	3.129300000	3.390000000	-0.0065812547	-0.0062891186	0.0002344318
+1	1	4.639253664	4.012700000	3.390000000	-0.0005585889	0.0007637523	-0.0001481296
+1	2	3.389953664	3.129300000	3.390000000	0.0041342747	-0.0046109062	-0.0003786579
+MeanForce:	0.0056001199771
+0	0	5.888453664	2.500000000	4.280000000	-0.0030605063	-0.0006855802	0.0043376318
+0	1	5.888453664	2.500000000	2.500000000	-0.0031410786	-0.0007206100	-0.0043811336
+0	2	6.778407327	3.758650838	3.390000000	-0.0002884681	0.0064674917	0.0000500242
+0	3	4.639253664	4.642000000	4.280000000	0.0002221357	-0.0015411718	0.0042798508
+0	4	4.639253664	4.642000000	2.500000000	-0.0000320554	0.0000844890	-0.0065924706
+0	5	3.389953664	2.500000000	2.500000000	0.0029577134	-0.0006370659	-0.0049130428
+0	6	3.389953664	2.500000000	4.280000000	0.0028875785	-0.0003875772	0.0047314918
+0	7	2.500000000	3.758650838	3.390000000	-0.0003153387	0.0071790447	0.0001222990
+1	0	5.888453664	3.129300000	3.390000000	-0.0054298825	-0.0042329615	0.0000899371
+1	1	4.639253664	4.012700000	3.390000000	-0.0004208465	0.0001035199	0.0023500872
+1	2	3.389953664	3.129300000	3.390000000	0.0066207488	-0.0056295788	-0.0000746750
+MeanForce:	0.00589932478242
+0	0	5.888453664	2.500000000	4.280000000	-0.0030961773	-0.0006617601	0.0045235104
+0	1	5.888453664	2.500000000	2.500000000	-0.0031114332	-0.0003032836	-0.0037853302
+0	2	6.778407327	3.758650838	3.390000000	0.0013378613	0.0077184744	0.0001161394
+0	3	4.639253664	4.642000000	4.280000000	-0.0004826132	-0.0009486886	0.0048381611
+0	4	4.639253664	4.642000000	2.500000000	-0.0000863589	-0.0004013655	-0.0056629609
+0	5	3.389953664	2.500000000	2.500000000	0.0032176023	-0.0010921293	-0.0050144539
+0	6	3.389953664	2.500000000	4.280000000	0.0034359680	-0.0002972203	0.0033029056
+0	7	2.500000000	3.758650838	3.390000000	0.0006320844	0.0067294104	-0.0003844580
+1	0	5.888453664	3.129300000	3.390000000	-0.0070945994	-0.0059182774	-0.0010740481
+1	1	4.639253664	4.012700000	3.390000000	0.0004809026	-0.0006268596	0.0007932590
+1	2	3.389953664	3.129300000	3.390000000	0.0047667635	-0.0041983005	0.0023472758
+MeanForce:	0.0057901866988
+0	0	5.888453664	2.500000000	4.280000000	-0.0033706701	-0.0006194816	0.0041254317
+0	1	5.888453664	2.500000000	2.500000000	-0.0031576409	-0.0007204354	-0.0048376544
+0	2	6.778407327	3.758650838	3.390000000	-0.0005342353	0.0066165256	-0.0003755500
+0	3	4.639253664	4.642000000	4.280000000	0.0000831074	-0.0013577176	0.0046668144
+0	4	4.639253664	4.642000000	2.500000000	-0.0005708703	-0.0005419207	-0.0057872096
+0	5	3.389953664	2.500000000	2.500000000	0.0030396575	-0.0013563113	-0.0047142790
+0	6	3.389953664	2.500000000	4.280000000	0.0033589247	-0.0019669813	0.0056284062
+0	7	2.500000000	3.758650838	3.390000000	0.0006400943	0.0064292590	-0.0001507268
+1	0	5.888453664	3.129300000	3.390000000	-0.0055601360	-0.0038124587	0.0014407861
+1	1	4.639253664	4.012700000	3.390000000	0.0009024100	-0.0010015407	0.0010979857
+1	2	3.389953664	3.129300000	3.390000000	0.0051693587	-0.0016689374	-0.0010940043
+MeanForce:	0.00561689899451
+0	0	5.888453664	2.500000000	4.280000000	-0.0032377823	0.0006183611	0.0029043891
+0	1	5.888453664	2.500000000	2.500000000	-0.0030773474	-0.0013020476	-0.0054026885
+0	2	6.778407327	3.758650838	3.390000000	0.0001927183	0.0069872850	0.0000007244
+0	3	4.639253664	4.642000000	4.280000000	0.0001196432	-0.0006803331	0.0056299822
+0	4	4.639253664	4.642000000	2.500000000	0.0001256320	-0.0008852976	-0.0051147043
+0	5	3.389953664	2.500000000	2.500000000	0.0032897093	-0.0011639416	-0.0049694232
+0	6	3.389953664	2.500000000	4.280000000	0.0031064902	-0.0004111763	0.0037637131
+0	7	2.500000000	3.758650838	3.390000000	-0.0002455363	0.0073698995	0.0000190085
+1	0	5.888453664	3.129300000	3.390000000	-0.0064515235	-0.0049646722	0.0024505053
+1	1	4.639253664	4.012700000	3.390000000	-0.0000754206	-0.0006767472	-0.0006543511
+1	2	3.389953664	3.129300000	3.390000000	0.0062534171	-0.0048913299	0.0013728444
+MeanForce:	0.00585879691712
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment14/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	93.65	2.30	0.65	0.00	0.04	0.00	0.61	0.60	0.60	0.00	0.01	1.64	0.00	0.01	0.00	1.57	0.00	1.56	1.56	0.00	0.00	0.01	0.00	0.00	
+Wall	110.80	2.34	0.67	0.00	0.04	0.01	0.62	0.61	0.61	0.00	0.01	1.68	0.00	0.01	0.01	1.57	0.00	1.56	1.56	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-117.6119099568
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.668679e-03	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,12 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.599278e-04	-1.493700e-04	-5.617368e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.599278e-04	-1.493700e-04	5.617368e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	-8.833492e-01	0.000000e+00	-1.860000e-08	7.514015e-04	5.596661e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	-8.833492e-01	0.000000e+00	-1.860000e-08	7.514015e-04	-5.596661e-04	
+0.000000e+00	2.000000e+00	1.249200e+00	0.000000e+00	0.000000e+00	8.601858e-04	-1.493101e-04	-5.619337e-04	
+0.000000e+00	2.000000e+00	1.249200e+00	0.000000e+00	0.000000e+00	8.601858e-04	-1.493101e-04	5.619337e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.639115e-03	-6.241382e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	-8.833492e-01	0.000000e+00	4.809000e-07	3.781009e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249200e+00	0.000000e+00	0.000000e+00	-2.642677e-03	-6.243931e-03	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,673 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389953664	2.500000000	4.280000000	0.0031428412	-0.0008879659	0.0044894921
+0	1	3.389953664	2.500000000	2.500000000	0.0031428412	-0.0008879659	-0.0044894921
+0	2	2.500000000	3.758650838	3.390000000	0.0001262214	0.0068470364	-0.0000000000
+0	3	4.639153664	4.642000000	2.500000000	-0.0000009538	-0.0007136767	-0.0053768750
+0	4	4.639153664	4.642000000	4.280000000	-0.0000009538	-0.0007136767	0.0053768750
+0	5	5.888453664	2.500000000	4.280000000	-0.0031415035	-0.0008887556	0.0044893029
+0	6	5.888453664	2.500000000	2.500000000	-0.0031415035	-0.0008887556	-0.0044893029
+0	7	6.778408277	3.758649494	3.390000000	-0.0001212629	0.0068429115	-0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	0.0058339224	-0.0039968814	-0.0000000000
+1	1	4.639153664	4.012700000	3.390000000	-0.0000356182	-0.0006975946	-0.0000000000
+1	2	5.888453664	3.129300000	3.390000000	-0.0058040305	-0.0040146755	-0.0000000000
+MeanForce:	0.00559754527083
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+0	1	3.389953664	2.500000000	2.500000000	0.0028455852	-0.0016616260	-0.0058773672
+0	2	2.500000000	3.758650838	3.390000000	-0.0015633846	0.0075185798	-0.0001174401
+0	3	4.639153664	4.642000000	2.500000000	-0.0002331966	-0.0008101431	-0.0052703420
+0	4	4.639153664	4.642000000	4.280000000	-0.0002207687	-0.0005753379	0.0060637733
+0	5	5.888453664	2.500000000	4.280000000	-0.0031471858	-0.0011739374	0.0046570181
+0	6	5.888453664	2.500000000	2.500000000	-0.0030491642	-0.0013842767	-0.0052438051
+0	7	6.778408277	3.758649494	3.390000000	-0.0008091889	0.0064598645	-0.0001699557
+1	0	3.389953664	3.129300000	3.390000000	0.0092084289	-0.0030709610	0.0016256277
+1	1	4.639153664	4.012700000	3.390000000	0.0006447653	-0.0018082723	-0.0013774253
+1	2	5.888453664	3.129300000	3.390000000	-0.0064191358	-0.0024074847	0.0010031344
+MeanForce:	0.00627418318469
+0	0	3.389953664	2.500000000	4.280000000	0.0030133772	-0.0007343055	0.0042115138
+0	1	3.389953664	2.500000000	2.500000000	0.0028583618	-0.0002262242	-0.0032522030
+0	2	2.500000000	3.758650838	3.390000000	0.0011027864	0.0058885827	0.0000391376
+0	3	4.639153664	4.642000000	2.500000000	-0.0003037337	-0.0002063483	-0.0061634764
+0	4	4.639153664	4.642000000	4.280000000	-0.0001865199	-0.0008925485	0.0048455111
+0	5	5.888453664	2.500000000	4.280000000	-0.0031605431	-0.0015787930	0.0059164165
+0	6	5.888453664	2.500000000	2.500000000	-0.0030659068	-0.0008546366	-0.0044555623
+0	7	6.778408277	3.758649494	3.390000000	-0.0012125268	0.0064333016	0.0001687297
+1	0	3.389953664	3.129300000	3.390000000	0.0043923319	-0.0045032533	-0.0013126287
+1	1	4.639153664	4.012700000	3.390000000	0.0019582901	-0.0002826787	0.0019179534
+1	2	5.888453664	3.129300000	3.390000000	-0.0053959170	-0.0030430962	-0.0019153917
+MeanForce:	0.00556757640635
+0	0	3.389953664	2.500000000	4.280000000	0.0030695315	0.0000079887	0.0033152399
+0	1	3.389953664	2.500000000	2.500000000	0.0033929816	-0.0016813826	-0.0054912549
+0	2	2.500000000	3.758650838	3.390000000	0.0007455229	0.0064746378	0.0003035257
+0	3	4.639153664	4.642000000	2.500000000	0.0000277523	-0.0014068837	-0.0051795413
+0	4	4.639153664	4.642000000	4.280000000	-0.0001903093	-0.0013361680	0.0048983733
+0	5	5.888453664	2.500000000	4.280000000	-0.0033041796	-0.0010420505	0.0048890213
+0	6	5.888453664	2.500000000	2.500000000	-0.0030009410	-0.0008440068	-0.0045370098
+0	7	6.778408277	3.758649494	3.390000000	-0.0004639934	0.0066895786	-0.0001267666
+1	0	3.389953664	3.129300000	3.390000000	0.0044756877	-0.0039590836	0.0018466698
+1	1	4.639153664	4.012700000	3.390000000	0.0007922718	0.0007887749	0.0006251404
+1	2	5.888453664	3.129300000	3.390000000	-0.0055443245	-0.0036914050	-0.0005433978
+MeanForce:	0.00550753978773
+0	0	3.389953664	2.500000000	4.280000000	0.0031853202	-0.0008871893	0.0047301002
+0	1	3.389953664	2.500000000	2.500000000	0.0031338263	-0.0006622512	-0.0042372576
+0	2	2.500000000	3.758650838	3.390000000	-0.0007683418	0.0072096508	0.0000501506
+0	3	4.639153664	4.642000000	2.500000000	-0.0000237087	-0.0005432645	-0.0055468907
+0	4	4.639153664	4.642000000	4.280000000	-0.0001585366	0.0005386335	0.0064559833
+0	5	5.888453664	2.500000000	4.280000000	-0.0034752635	-0.0002934413	0.0039780153
+0	6	5.888453664	2.500000000	2.500000000	-0.0030562405	-0.0008305236	-0.0047608489
+0	7	6.778408277	3.758649494	3.390000000	-0.0005289769	0.0068318315	-0.0002257786
+1	0	3.389953664	3.129300000	3.390000000	0.0063296863	-0.0046284790	-0.0007875717
+1	1	4.639153664	4.012700000	3.390000000	0.0003799815	-0.0018522996	-0.0002746031
+1	2	5.888453664	3.129300000	3.390000000	-0.0050177463	-0.0048826673	0.0006187012
+MeanForce:	0.00591563443565
+0	0	3.389953664	2.500000000	4.280000000	0.0030498330	-0.0010205626	0.0045982509
+0	1	3.389953664	2.500000000	2.500000000	0.0034277758	-0.0002347573	-0.0034731086
+0	2	2.500000000	3.758650838	3.390000000	-0.0009911602	0.0079042658	0.0002128888
+0	3	4.639153664	4.642000000	2.500000000	0.0003648262	-0.0010020882	-0.0048450412
+0	4	4.639153664	4.642000000	4.280000000	0.0001095082	0.0000875313	0.0065736550
+0	5	5.888453664	2.500000000	4.280000000	-0.0030399871	-0.0022573092	0.0060511819
+0	6	5.888453664	2.500000000	2.500000000	-0.0033839371	-0.0019126859	-0.0053600243
+0	7	6.778408277	3.758649494	3.390000000	-0.0007528453	0.0063800559	0.0002798164
+1	0	3.389953664	3.129300000	3.390000000	0.0064363519	-0.0059261139	-0.0010605677
+1	1	4.639153664	4.012700000	3.390000000	0.0003778086	-0.0015491742	-0.0020361443
+1	2	5.888453664	3.129300000	3.390000000	-0.0055981740	-0.0004691617	-0.0009409067
+MeanForce:	0.00611699856791
+0	0	3.389953664	2.500000000	4.280000000	0.0030437803	-0.0008198067	0.0042291318
+0	1	3.389953664	2.500000000	2.500000000	0.0032654396	-0.0008166866	-0.0042811393
+0	2	2.500000000	3.758650838	3.390000000	-0.0006444456	0.0071392754	0.0000859067
+0	3	4.639153664	4.642000000	2.500000000	-0.0002229599	-0.0007265176	-0.0052293670
+0	4	4.639153664	4.642000000	4.280000000	-0.0001289167	-0.0001322193	0.0063826830
+0	5	5.888453664	2.500000000	4.280000000	-0.0031497125	-0.0012151846	0.0045491056
+0	6	5.888453664	2.500000000	2.500000000	-0.0033543142	0.0006730243	-0.0019165121
+0	7	6.778408277	3.758649494	3.390000000	-0.0008330691	0.0066216626	0.0000650061
+1	0	3.389953664	3.129300000	3.390000000	0.0060551765	-0.0044446730	0.0001282138
+1	1	4.639153664	4.012700000	3.390000000	0.0009427507	-0.0012405043	-0.0015338422
+1	2	5.888453664	3.129300000	3.390000000	-0.0049737289	-0.0050383702	-0.0024791863
+MeanForce:	0.0057290683232
+0	0	3.389953664	2.500000000	4.280000000	0.0031365233	-0.0003940127	0.0031730408
+0	1	3.389953664	2.500000000	2.500000000	0.0034777677	-0.0007817458	-0.0039845020
+0	2	2.500000000	3.758650838	3.390000000	0.0004451932	0.0069329100	-0.0000050931
+0	3	4.639153664	4.642000000	2.500000000	0.0001442556	-0.0008131657	-0.0053337174
+0	4	4.639153664	4.642000000	4.280000000	-0.0000499779	-0.0010621172	0.0050906347
+0	5	5.888453664	2.500000000	4.280000000	-0.0032242409	-0.0010129638	0.0047987019
+0	6	5.888453664	2.500000000	2.500000000	-0.0029841934	-0.0005776296	-0.0040409623
+0	7	6.778408277	3.758649494	3.390000000	0.0001415854	0.0070434955	-0.0000436380
+1	0	3.389953664	3.129300000	3.390000000	0.0056223158	-0.0045988134	0.0011360657
+1	1	4.639153664	4.012700000	3.390000000	-0.0004170942	-0.0002692187	0.0001033191
+1	2	5.888453664	3.129300000	3.390000000	-0.0062921345	-0.0044667385	-0.0008938495
+MeanForce:	0.00554255035646
+0	0	3.389953664	2.500000000	4.280000000	0.0032140457	-0.0004021223	0.0036213358
+0	1	3.389953664	2.500000000	2.500000000	0.0028433655	-0.0005560440	-0.0039020621
+0	2	2.500000000	3.758650838	3.390000000	-0.0013537949	0.0074802005	-0.0002383293
+0	3	4.639153664	4.642000000	2.500000000	0.0000687231	-0.0009291923	-0.0054776602
+0	4	4.639153664	4.642000000	4.280000000	0.0000638764	-0.0013376997	0.0048418481
+0	5	5.888453664	2.500000000	4.280000000	-0.0031591773	-0.0006002765	0.0044911452
+0	6	5.888453664	2.500000000	2.500000000	-0.0030938810	-0.0012422811	-0.0051465428
+0	7	6.778408277	3.758649494	3.390000000	0.0000701260	0.0068612170	0.0000635153
+1	0	3.389953664	3.129300000	3.390000000	0.0076026376	-0.0051428944	0.0003823238
+1	1	4.639153664	4.012700000	3.390000000	-0.0001298219	-0.0004715120	0.0009140458
+1	2	5.888453664	3.129300000	3.390000000	-0.0061260992	-0.0036593951	0.0004503804
+MeanForce:	0.0057995545563
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment15/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	95.57	2.22	0.58	0.00	0.03	0.01	0.54	0.53	0.53	0.00	0.02	1.63	0.00	0.02	0.02	1.55	0.00	1.55	1.55	0.00	0.00	0.00	0.00	0.00	
+Wall	113.85	2.30	0.60	0.00	0.03	0.01	0.56	0.55	0.54	0.00	0.01	1.70	0.00	0.01	0.01	1.62	0.00	1.61	1.61	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-117.6119093113
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.668736e-03	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,12 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	8.601402e-04	1.492956e-04	-5.619529e-04	
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	8.601402e-04	1.492956e-04	5.619529e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.400000e-09	-7.514021e-04	5.596704e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.400000e-09	-7.514021e-04	-5.596704e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.599263e-04	1.493534e-04	-5.617488e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.599263e-04	1.493534e-04	5.617488e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.159798e-03	-4.415300e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	-2.642577e-03	6.243633e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.116000e-07	-3.780863e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.639077e-03	6.241253e-03	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,673 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	6.778453664	3.383349162	3.390000000	-0.0001213380	-0.0068430446	-0.0000000000
+0	1	5.888500000	4.642000000	4.280000000	-0.0031415967	0.0008887758	0.0044892791
+0	2	5.888500000	4.642000000	2.500000000	-0.0031415967	0.0008887758	-0.0044892791
+0	3	4.639200000	2.500000000	2.500000000	-0.0000009539	0.0007135780	-0.0053769578
+0	4	4.639200000	2.500000000	4.280000000	-0.0000009539	0.0007135780	0.0053769578
+0	5	3.390000000	4.642000000	4.280000000	0.0031443783	0.0008890690	0.0044894470
+0	6	3.390000000	4.642000000	2.500000000	0.0031443783	0.0008890690	-0.0044894470
+0	7	2.500000000	3.383300000	3.390000000	0.0000904620	-0.0068741468	-0.0000000000
+1	0	5.888500000	4.012700000	3.390000000	-0.0058038410	0.0040145375	-0.0000000000
+1	1	4.639200000	3.129300000	3.390000000	-0.0000352237	0.0006980001	-0.0000000000
+1	2	3.390000000	4.012700000	3.390000000	0.0058662855	0.0040218083	-0.0000000000
+MeanForce:	0.00560389497695
+0	0	6.778453664	3.383349162	3.390000000	-0.0001213557	-0.0068430394	-0.0000000000
+0	1	5.888500000	4.642000000	4.280000000	-0.0031416032	0.0008887739	0.0044892779
+0	2	5.888500000	4.642000000	2.500000000	-0.0031416032	0.0008887739	-0.0044892779
+0	3	4.639200000	2.500000000	2.500000000	-0.0000009539	0.0007135838	-0.0053769551
+0	4	4.639200000	2.500000000	4.280000000	-0.0000009539	0.0007135838	0.0053769551
+0	5	3.390000000	4.642000000	4.280000000	0.0031443847	0.0008890670	0.0044894458
+0	6	3.390000000	4.642000000	2.500000000	0.0031443847	0.0008890670	-0.0044894458
+0	7	2.500000000	3.383300000	3.390000000	0.0000904798	-0.0068741416	-0.0000000000
+1	0	5.888500000	4.012700000	3.390000000	-0.0058039228	0.0040145293	-0.0000000000
+1	1	4.639200000	3.129300000	3.390000000	-0.0000352237	0.0006980021	-0.0000000000
+1	2	3.390000000	4.012700000	3.390000000	0.0058663672	0.0040218001	-0.0000000000
+MeanForce:	0.00560390617269
+0	0	6.778453664	3.383349162	3.390000000	-0.0002070123	-0.0069766916	0.0002506646
+0	1	5.888500000	4.642000000	4.280000000	-0.0031579609	0.0001310200	0.0036348505
+0	2	5.888500000	4.642000000	2.500000000	-0.0032851255	0.0008015168	-0.0041934931
+0	3	4.639200000	2.500000000	2.500000000	-0.0000710777	-0.0001052694	-0.0056814586
+0	4	4.639200000	2.500000000	4.280000000	0.0000502323	0.0005488324	0.0051104487
+0	5	3.390000000	4.642000000	4.280000000	0.0030942712	0.0000662213	0.0038143633
+0	6	3.390000000	4.642000000	2.500000000	0.0031919488	0.0002958048	-0.0039935321
+0	7	2.500000000	3.383300000	3.390000000	-0.0006055150	-0.0075510602	0.0001032894
+1	0	5.888500000	4.012700000	3.390000000	-0.0051696151	0.0054690527	0.0003584817
+1	1	4.639200000	3.129300000	3.390000000	-0.0000445668	0.0006816808	0.0004704064
+1	2	3.390000000	4.012700000	3.390000000	0.0062044211	0.0066388923	0.0001259792
+MeanForce:	0.00573376219399
+0	0	6.778453664	3.383349162	3.390000000	-0.0001422745	-0.0068125056	-0.0000499983
+0	1	5.888500000	4.642000000	4.280000000	-0.0030009278	0.0002458545	0.0036856204
+0	2	5.888500000	4.642000000	2.500000000	-0.0030452517	0.0005917039	-0.0043175371
+0	3	4.639200000	2.500000000	2.500000000	-0.0000104297	0.0008586066	-0.0059426487
+0	4	4.639200000	2.500000000	4.280000000	0.0001086909	0.0014271185	0.0051396245
+0	5	3.390000000	4.642000000	4.280000000	0.0030192869	-0.0001419491	0.0032347829
+0	6	3.390000000	4.642000000	2.500000000	0.0032405477	0.0008560864	-0.0043335266
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+0	4	4.639200000	2.500000000	4.280000000	-0.0001099268	0.0000019763	0.0064325191
+0	5	3.390000000	4.642000000	4.280000000	0.0029742883	0.0003170152	0.0037216282
+0	6	3.390000000	4.642000000	2.500000000	0.0034022801	0.0009047883	-0.0047379144
+0	7	2.500000000	3.383300000	3.390000000	0.0006525265	-0.0062145206	0.0001426573
+1	0	5.888500000	4.012700000	3.390000000	-0.0065708655	0.0033538733	0.0022081873
+1	1	4.639200000	3.129300000	3.390000000	0.0019606917	-0.0004050430	-0.0040671903
+1	2	3.390000000	4.012700000	3.390000000	0.0039943499	0.0045260796	0.0012497436
+MeanForce:	0.00581609523212
+0	0	6.778453664	3.383349162	3.390000000	-0.0000935975	-0.0067993642	-0.0004523381
+0	1	5.888500000	4.642000000	4.280000000	-0.0031887873	-0.0006898338	0.0017365034
+0	2	5.888500000	4.642000000	2.500000000	-0.0031160950	0.0019243605	-0.0062665493
+0	3	4.639200000	2.500000000	2.500000000	-0.0000566921	0.0005936351	-0.0054099865
+0	4	4.639200000	2.500000000	4.280000000	0.0002533135	0.0010232638	0.0050334309
+0	5	3.390000000	4.642000000	4.280000000	0.0032800398	0.0001907556	0.0035238344
+0	6	3.390000000	4.642000000	2.500000000	0.0029479810	0.0006512760	-0.0042187912
+0	7	2.500000000	3.383300000	3.390000000	0.0002455206	-0.0069689349	-0.0001592821
+1	0	5.888500000	4.012700000	3.390000000	-0.0051950995	0.0048565900	0.0054739038
+1	1	4.639200000	3.129300000	3.390000000	-0.0017787326	0.0005827585	-0.0000071915
+1	2	3.390000000	4.012700000	3.390000000	0.0067021493	0.0046354933	0.0007464663
+MeanForce:	0.00585133413505
+0	0	6.778453664	3.383349162	3.390000000	-0.0002147090	-0.0068414778	-0.0001152219
+0	1	5.888500000	4.642000000	4.280000000	-0.0032573417	0.0008807956	0.0047228790
+0	2	5.888500000	4.642000000	2.500000000	-0.0029564873	0.0004769880	-0.0040463302
+0	3	4.639200000	2.500000000	2.500000000	-0.0002224041	0.0003985482	-0.0061029104
+0	4	4.639200000	2.500000000	4.280000000	-0.0001469505	0.0017853555	0.0037357383
+0	5	3.390000000	4.642000000	4.280000000	0.0033390382	0.0004473792	0.0041321200
+0	6	3.390000000	4.642000000	2.500000000	0.0034093153	0.0016446534	-0.0056425578
+0	7	2.500000000	3.383300000	3.390000000	0.0006101670	-0.0065717914	0.0001653115
+1	0	5.888500000	4.012700000	3.390000000	-0.0051927755	0.0049473485	-0.0008098395
+1	1	4.639200000	3.129300000	3.390000000	0.0002428614	-0.0005824054	0.0028395278
+1	2	3.390000000	4.012700000	3.390000000	0.0043892863	0.0034146062	0.0011212832
+MeanForce:	0.00567954476639
+0	0	6.778453664	3.383349162	3.390000000	-0.0002564821	-0.0067642642	-0.0002087315
+0	1	5.888500000	4.642000000	4.280000000	-0.0036627966	0.0003425777	0.0040449991
+0	2	5.888500000	4.642000000	2.500000000	-0.0031189711	-0.0000077794	-0.0034261749
+0	3	4.639200000	2.500000000	2.500000000	-0.0001483942	0.0011545170	-0.0048540524
+0	4	4.639200000	2.500000000	4.280000000	0.0000566231	0.0001485208	0.0058976204
+0	5	3.390000000	4.642000000	4.280000000	0.0029781960	0.0005501271	0.0041242526
+0	6	3.390000000	4.642000000	2.500000000	0.0029301421	0.0009893613	-0.0045903054
+0	7	2.500000000	3.383300000	3.390000000	0.0000778159	-0.0066605865	0.0000389874
+1	0	5.888500000	4.012700000	3.390000000	-0.0048799167	0.0053740564	-0.0007062652
+1	1	4.639200000	3.129300000	3.390000000	-0.0006497120	0.0011071204	-0.0004805274
+1	2	3.390000000	4.012700000	3.390000000	0.0066734957	0.0037663493	0.0001601974
+MeanForce:	0.00558238318268
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment16/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	95.48	2.30	0.62	0.00	0.04	0.00	0.57	0.56	0.56	0.00	0.02	1.68	0.00	0.02	0.02	1.58	0.00	1.58	1.58	0.00	0.00	0.00	0.00	0.00	
+Wall	119.91	5.04	1.25	0.00	0.07	0.01	1.17	1.14	1.14	0.00	0.03	3.78	0.00	0.05	0.03	3.51	0.00	3.49	3.49	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-117.6119094039
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.668738e-03	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,12 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.601323e-04	1.492910e-04	5.619500e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.601323e-04	1.492910e-04	-5.619500e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.000000e-10	-7.513966e-04	-5.596660e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.000000e-10	-7.513966e-04	5.596660e-04	
+0.000000e+00	2.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	8.599288e-04	1.493463e-04	5.617537e-04	
+0.000000e+00	2.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	8.599288e-04	1.493463e-04	-5.617537e-04	
+0.000000e+00	2.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-1.159796e-03	-4.415382e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.642373e-03	6.243487e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.932000e-07	-3.780825e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-2.639014e-03	6.241208e-03	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,673 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389953664	4.642000000	2.500000000	0.0031416095	0.0008887675	-0.0044892832
+0	1	3.389953664	4.642000000	4.280000000	0.0031416095	0.0008887675	0.0044892832
+0	2	2.500000000	3.383349162	3.390000000	0.0001212931	-0.0068430064	-0.0000000000
+0	3	4.639253664	2.500000000	4.280000000	0.0000009156	0.0007135508	0.0053769636
+0	4	4.639253664	2.500000000	2.500000000	0.0000009156	0.0007135508	-0.0053769636
+0	5	5.888457664	4.642000000	2.500000000	-0.0031443394	0.0008890936	-0.0044894434
+0	6	5.888457664	4.642000000	4.280000000	-0.0031443394	0.0008890936	0.0044894434
+0	7	6.778457664	3.383300000	3.390000000	-0.0000902233	-0.0068739500	-0.0000000000
+1	0	3.389953664	4.012700000	3.390000000	0.0058035223	0.0040143213	-0.0000000000
+1	1	4.639253664	3.129300000	3.390000000	0.0000338030	0.0006975015	-0.0000000000
+1	2	5.888457664	4.012700000	3.390000000	-0.0058647664	0.0040223098	-0.0000000000
+MeanForce:	0.00560369673798
+0	0	3.389953664	4.642000000	2.500000000	0.0031416160	0.0008887655	-0.0044892820
+0	1	3.389953664	4.642000000	4.280000000	0.0031416160	0.0008887655	0.0044892820
+0	2	2.500000000	3.383349162	3.390000000	0.0001213108	-0.0068430012	-0.0000000000
+0	3	4.639253664	2.500000000	4.280000000	0.0000009156	0.0007135567	0.0053769609
+0	4	4.639253664	2.500000000	2.500000000	0.0000009156	0.0007135567	-0.0053769609
+0	5	5.888457664	4.642000000	2.500000000	-0.0031443459	0.0008890916	-0.0044894422
+0	6	5.888457664	4.642000000	4.280000000	-0.0031443459	0.0008890916	0.0044894422
+0	7	6.778457664	3.383300000	3.390000000	-0.0000902411	-0.0068739447	0.0000000000
+1	0	3.389953664	4.012700000	3.390000000	0.0058036040	0.0040143131	-0.0000000000
+1	1	4.639253664	3.129300000	3.390000000	0.0000338031	0.0006975035	-0.0000000000
+1	2	5.888457664	4.012700000	3.390000000	-0.0058648482	0.0040223016	-0.0000000000
+MeanForce:	0.00560370793394
+0	0	3.389953664	4.642000000	2.500000000	0.0030496704	0.0011598213	-0.0054379156
+0	1	3.389953664	4.642000000	4.280000000	0.0034461414	0.0014753138	0.0055972634
+0	2	2.500000000	3.383349162	3.390000000	-0.0000417739	-0.0071478574	-0.0003604425
+0	3	4.639253664	2.500000000	4.280000000	0.0004503431	0.0008935391	0.0051940890
+0	4	4.639253664	2.500000000	2.500000000	0.0000302373	0.0007312552	-0.0054494569
+0	5	5.888457664	4.642000000	2.500000000	-0.0031711121	0.0010231870	-0.0046137062
+0	6	5.888457664	4.642000000	4.280000000	-0.0029707053	0.0005479372	0.0039009286
+0	7	6.778457664	3.383300000	3.390000000	0.0000805001	-0.0069634901	0.0000683379
+1	0	3.389953664	4.012700000	3.390000000	0.0055011446	0.0038291761	0.0000154944
+1	1	4.639253664	3.129300000	3.390000000	-0.0000488702	0.0002592212	0.0002277778
+1	2	5.888457664	4.012700000	3.390000000	-0.0063255753	0.0041918968	0.0008576301
+MeanForce:	0.00575459055318
+0	0	3.389953664	4.642000000	2.500000000	0.0033529568	0.0012569562	-0.0054254306
+0	1	3.389953664	4.642000000	4.280000000	0.0033698495	-0.0003115769	0.0028160514
+0	2	2.500000000	3.383349162	3.390000000	0.0008654578	-0.0065738216	-0.0002024080
+0	3	4.639253664	2.500000000	4.280000000	-0.0001044686	0.0011325140	0.0044633231
+0	4	4.639253664	2.500000000	2.500000000	0.0001144760	-0.0002143304	-0.0063341380
+0	5	5.888457664	4.642000000	2.500000000	-0.0033944458	0.0017631055	-0.0056966181
+0	6	5.888457664	4.642000000	4.280000000	-0.0034236803	0.0012232172	0.0050668700
+0	7	6.778457664	3.383300000	3.390000000	0.0002717995	-0.0074305436	0.0000600657
+1	0	3.389953664	4.012700000	3.390000000	0.0040553110	0.0047015525	0.0030363237
+1	1	4.639253664	3.129300000	3.390000000	0.0009008289	0.0015847603	0.0017663070
+1	2	5.888457664	4.012700000	3.390000000	-0.0060080849	0.0028681667	0.0004496539
+MeanForce:	0.00592162025572
+0	0	3.389953664	4.642000000	2.500000000	0.0032748585	0.0005750934	-0.0042660425
+0	1	3.389953664	4.642000000	4.280000000	0.0029833463	0.0000915002	0.0033074627
+0	2	2.500000000	3.383349162	3.390000000	0.0011586759	-0.0064635434	0.0000175629
+0	3	4.639253664	2.500000000	4.280000000	0.0001043336	0.0010842948	0.0052937112
+0	4	4.639253664	2.500000000	2.500000000	-0.0001806863	0.0011596465	-0.0047372143
+0	5	5.888457664	4.642000000	2.500000000	-0.0030553108	0.0011524578	-0.0048087387
+0	6	5.888457664	4.642000000	4.280000000	-0.0027698180	0.0007593391	0.0043067490
+0	7	6.778457664	3.383300000	3.390000000	-0.0002887840	-0.0067361023	0.0001904124
+1	0	3.389953664	4.012700000	3.390000000	0.0036423910	0.0061223734	0.0012125492
+1	1	4.639253664	3.129300000	3.390000000	0.0011032965	-0.0021961895	-0.0011680932
+1	2	5.888457664	4.012700000	3.390000000	-0.0059723027	0.0044511300	0.0006516411
+MeanForce:	0.00562493638564
+0	0	3.389953664	4.642000000	2.500000000	0.0029656805	0.0005762674	-0.0043173291
+0	1	3.389953664	4.642000000	4.280000000	0.0029485748	0.0007362066	0.0046142142
+0	2	2.500000000	3.383349162	3.390000000	-0.0010522439	-0.0075626556	0.0000160150
+0	3	4.639253664	2.500000000	4.280000000	-0.0001764286	0.0004752882	0.0049118191
+0	4	4.639253664	2.500000000	2.500000000	0.0000147051	0.0011485386	-0.0043990608
+0	5	5.888457664	4.642000000	2.500000000	-0.0029694960	0.0004324060	-0.0034156237
+0	6	5.888457664	4.642000000	4.280000000	-0.0033802043	0.0011471630	0.0053408281
+0	7	6.778457664	3.383300000	3.390000000	-0.0003715417	-0.0069571110	0.0002538760
+1	0	3.389953664	4.012700000	3.390000000	0.0076163812	0.0052948815	-0.0004286768
+1	1	4.639253664	3.129300000	3.390000000	0.0002956407	0.0002453878	0.0003068591
+1	2	5.888457664	4.012700000	3.390000000	-0.0058910676	0.0044636276	-0.0028829210
+MeanForce:	0.00577888677446
+0	0	3.389953664	4.642000000	2.500000000	0.0034118151	0.0010854073	-0.0043973076
+0	1	3.389953664	4.642000000	4.280000000	0.0031479380	0.0012599970	0.0049176198
+0	2	2.500000000	3.383349162	3.390000000	0.0015003468	-0.0059417261	0.0002590222
+0	3	4.639253664	2.500000000	4.280000000	0.0001583138	0.0012612279	0.0046224184
+0	4	4.639253664	2.500000000	2.500000000	-0.0002012812	0.0018040874	-0.0038161328
+0	5	5.888457664	4.642000000	2.500000000	-0.0029771976	0.0012588919	-0.0054761723
+0	6	5.888457664	4.642000000	4.280000000	-0.0031513207	0.0001583470	0.0034386466
+0	7	6.778457664	3.383300000	3.390000000	-0.0006978158	-0.0063462957	-0.0003454534
+1	0	3.389953664	4.012700000	3.390000000	0.0040255458	0.0023180425	-0.0008967577
+1	1	4.639253664	3.129300000	3.390000000	-0.0002534085	-0.0008408339	-0.0009439711
+1	2	5.888457664	4.012700000	3.390000000	-0.0049629359	0.0039828547	0.0026380880
+MeanForce:	0.00519328886529
+0	0	3.389953664	4.642000000	2.500000000	0.0028896687	0.0011175165	-0.0050558870
+0	1	3.389953664	4.642000000	4.280000000	0.0030900371	0.0014737971	0.0056167877
+0	2	2.500000000	3.383349162	3.390000000	0.0000551030	-0.0068577586	-0.0000528260
+0	3	4.639253664	2.500000000	4.280000000	-0.0001291824	0.0018329996	0.0034129742
+0	4	4.639253664	2.500000000	2.500000000	-0.0000255608	0.0005504205	-0.0054219588
+0	5	5.888457664	4.642000000	2.500000000	-0.0030913065	0.0016319874	-0.0057390155
+0	6	5.888457664	4.642000000	4.280000000	-0.0031667212	0.0009331774	0.0044784220
+0	7	6.778457664	3.383300000	3.390000000	-0.0009967290	-0.0062759083	-0.0001598577
+1	0	3.389953664	4.012700000	3.390000000	0.0060745404	0.0035627106	-0.0006302774
+1	1	4.639253664	3.129300000	3.390000000	-0.0001415205	-0.0011804965	0.0021611462
+1	2	5.888457664	4.012700000	3.390000000	-0.0045583290	0.0032115541	0.0013904923
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+0	7	6.778457664	3.383300000	3.390000000	0.0003118768	-0.0070378159	-0.0001150923
+1	0	3.389953664	4.012700000	3.390000000	0.0055875286	0.0048189740	-0.0008395277
+1	1	4.639253664	3.129300000	3.390000000	0.0000119022	0.0010385676	0.0010866763
+1	2	5.888457664	4.012700000	3.390000000	-0.0067239317	0.0046144980	-0.0004243772
+MeanForce:	0.00568943656568
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	94.88	2.18	0.61	0.00	0.04	0.01	0.57	0.56	0.56	0.00	0.01	1.56	0.00	0.01	0.01	1.48	0.00	1.47	1.47	0.00	0.00	0.01	0.00	0.00	
+Wall	107.14	2.48	0.69	0.00	0.11	0.01	0.57	0.56	0.56	0.00	0.01	1.79	0.01	0.01	0.01	1.60	0.00	1.59	1.59	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-156.4302137683
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	6.149090e-04	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,15 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.368710e-05	-2.293660e-05	6.923220e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.368710e-05	-2.293660e-05	-6.923220e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.368520e-05	2.291850e-05	6.922230e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.368520e-05	2.291850e-05	-6.922230e-05	
+0.000000e+00	-1.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-1.183051e-04	7.718480e-05	-3.749890e-05	
+0.000000e+00	-1.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-1.183051e-04	7.718480e-05	3.749890e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.182596e-04	-7.720230e-05	-3.750400e-05	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.182596e-04	-7.720230e-05	3.750400e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-6.601687e-04	-3.030868e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	6.600643e-04	3.031141e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-1.174995e-03	4.764787e-04	0.000000e+00	
+0.000000e+00	1.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.175477e-03	-4.771328e-04	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,1111 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	5.888453664	2.500000000	4.280000000	0.0007862414	0.0005421999	0.0048842976
+0	1	5.888453664	2.500000000	2.500000000	0.0007862414	0.0005421999	-0.0048842976
+0	2	4.639253664	4.642000000	4.280000000	-0.0007854609	-0.0005412607	0.0048843028
+0	3	4.639253664	4.642000000	2.500000000	-0.0007854609	-0.0005412607	-0.0048843028
+0	4	7.137653664	4.642000000	2.500000000	-0.0032596590	0.0009645013	-0.0045270200
+0	5	7.137653664	4.642000000	4.280000000	-0.0032596590	0.0009645013	0.0045270200
+0	6	8.027631075	3.383382746	3.390000000	-0.0003454485	-0.0069737708	-0.0000000000
+0	7	3.389953664	2.500000000	2.500000000	0.0032598104	-0.0009659919	-0.0045268027
+0	8	3.389953664	2.500000000	4.280000000	0.0032598104	-0.0009659919	0.0045268027
+0	9	2.500000000	3.758650838	3.390000000	0.0003428082	0.0069731515	-0.0000000000
+1	0	5.888453664	3.129300000	3.390000000	-0.0032993022	-0.0058308019	-0.0000000000
+1	1	4.639253664	4.012700000	3.390000000	0.0033394088	0.0058501766	-0.0000000000
+1	2	7.137653664	4.012700000	3.390000000	-0.0070187450	0.0044743160	-0.0000000000
+1	3	3.389953664	3.129300000	3.390000000	0.0069794150	-0.0044919685	-0.0000000000
+MeanForce:	0.00618394440737
+0	0	5.888453664	2.500000000	4.280000000	0.0007862335	0.0005422065	0.0048842942
+0	1	5.888453664	2.500000000	2.500000000	0.0007862335	0.0005422065	-0.0048842942
+0	2	4.639253664	4.642000000	4.280000000	-0.0007854529	-0.0005412673	0.0048842993
+0	3	4.639253664	4.642000000	2.500000000	-0.0007854529	-0.0005412673	-0.0048842993
+0	4	7.137653664	4.642000000	2.500000000	-0.0032596698	0.0009644951	-0.0045270179
+0	5	7.137653664	4.642000000	4.280000000	-0.0032596698	0.0009644951	0.0045270179
+0	6	8.027631075	3.383382746	3.390000000	-0.0003454657	-0.0069737656	-0.0000000000
+0	7	3.389953664	2.500000000	2.500000000	0.0032598212	-0.0009659857	-0.0045268006
+0	8	3.389953664	2.500000000	4.280000000	0.0032598212	-0.0009659857	0.0045268006
+0	9	2.500000000	3.758650838	3.390000000	0.0003428253	0.0069731463	-0.0000000000
+1	0	5.888453664	3.129300000	3.390000000	-0.0032993685	-0.0058307922	-0.0000000000
+1	1	4.639253664	4.012700000	3.390000000	0.0033394751	0.0058501670	-0.0000000000
+1	2	7.137653664	4.012700000	3.390000000	-0.0070187994	0.0044743122	-0.0000000000
+1	3	3.389953664	3.129300000	3.390000000	0.0069794692	-0.0044919649	-0.0000000000
+MeanForce:	0.00618395338863
+0	0	5.888453664	2.500000000	4.280000000	0.0007402262	0.0002759294	0.0057067153
+0	1	5.888453664	2.500000000	2.500000000	0.0005869407	0.0005068278	-0.0053622478
+0	2	4.639253664	4.642000000	4.280000000	-0.0006686220	-0.0003153941	0.0049443981
+0	3	4.639253664	4.642000000	2.500000000	-0.0003777038	-0.0002142376	-0.0051076790
+0	4	7.137653664	4.642000000	2.500000000	-0.0032953060	0.0006120714	-0.0040540061
+0	5	7.137653664	4.642000000	4.280000000	-0.0032971110	0.0004278418	0.0037713124
+0	6	8.027631075	3.383382746	3.390000000	0.0003841666	-0.0074553036	-0.0000020929
+0	7	3.389953664	2.500000000	2.500000000	0.0033546126	-0.0002915048	-0.0042047961
+0	8	3.389953664	2.500000000	4.280000000	0.0034740442	-0.0006568162	0.0042509978
+0	9	2.500000000	3.758650838	3.390000000	0.0007770957	0.0070262231	-0.0002864085
+1	0	5.888453664	3.129300000	3.390000000	-0.0035089822	-0.0051912575	-0.0004728405
+1	1	4.639253664	4.012700000	3.390000000	0.0033506914	0.0054226856	0.0000028484
+1	2	7.137653664	4.012700000	3.390000000	-0.0073950277	0.0059082938	0.0003539016
+1	3	3.389953664	3.129300000	3.390000000	0.0058749752	-0.0060553590	0.0004598971
+MeanForce:	0.00625915184521
+0	0	5.888453664	2.500000000	4.280000000	0.0007839546	0.0003246667	0.0051492366
+0	1	5.888453664	2.500000000	2.500000000	0.0009162032	0.0023669886	-0.0028170248
+0	2	4.639253664	4.642000000	4.280000000	-0.0005818134	-0.0005456542	0.0048826562
+0	3	4.639253664	4.642000000	2.500000000	-0.0007519275	-0.0005215113	-0.0048608911
+0	4	7.137653664	4.642000000	2.500000000	-0.0031454669	0.0010692639	-0.0044337172
+0	5	7.137653664	4.642000000	4.280000000	-0.0032055770	0.0012048373	0.0048294542
+0	6	8.027631075	3.383382746	3.390000000	0.0000494441	-0.0073671146	0.0000828324
+0	7	3.389953664	2.500000000	2.500000000	0.0034100523	-0.0010004724	-0.0045829913
+0	8	3.389953664	2.500000000	4.280000000	0.0032796404	-0.0009324866	0.0044941630
+0	9	2.500000000	3.758650838	3.390000000	0.0002092605	0.0071355403	0.0000676381
+1	0	5.888453664	3.129300000	3.390000000	-0.0031432455	-0.0074665670	-0.0017937991
+1	1	4.639253664	4.012700000	3.390000000	0.0030149416	0.0058388567	-0.0002569081
+1	2	7.137653664	4.012700000	3.390000000	-0.0077706597	0.0045368995	-0.0007966552
+1	3	3.389953664	3.129300000	3.390000000	0.0069351932	-0.0046432469	0.0000360064
+MeanForce:	0.00632609671597
+0	0	5.888453664	2.500000000	4.280000000	0.0008640644	0.0002414706	0.0051724112
+0	1	5.888453664	2.500000000	2.500000000	0.0007916312	0.0001172778	-0.0053284416
+0	2	4.639253664	4.642000000	4.280000000	-0.0004180059	-0.0009183973	0.0044051144
+0	3	4.639253664	4.642000000	2.500000000	-0.0006647258	-0.0000771525	-0.0053977660
+0	4	7.137653664	4.642000000	2.500000000	-0.0032666528	0.0005790679	-0.0042570263
+0	5	7.137653664	4.642000000	4.280000000	-0.0036349539	0.0006175422	0.0038237549
+0	6	8.027631075	3.383382746	3.390000000	-0.0000253405	-0.0074620945	-0.0004396867
+0	7	3.389953664	2.500000000	2.500000000	0.0032593694	-0.0004498344	-0.0034933297
+0	8	3.389953664	2.500000000	4.280000000	0.0033576975	-0.0013929490	0.0049293802
+0	9	2.500000000	3.758650838	3.390000000	-0.0004498189	0.0078997070	0.0000092131
+1	0	5.888453664	3.129300000	3.390000000	-0.0035482271	-0.0048922893	0.0002485434
+1	1	4.639253664	4.012700000	3.390000000	0.0017897855	0.0052246300	0.0009211784
+1	2	7.137653664	4.012700000	3.390000000	-0.0066819113	0.0056810373	0.0009504315
+1	3	3.389953664	3.129300000	3.390000000	0.0086270882	-0.0051680159	-0.0015437767
+MeanForce:	0.0063043012558
+0	0	5.888453664	2.500000000	4.280000000	0.0006826987	0.0001247244	0.0056475233
+0	1	5.888453664	2.500000000	2.500000000	0.0007006105	0.0003564156	-0.0052253591
+0	2	4.639253664	4.642000000	4.280000000	-0.0006670031	-0.0010593228	0.0046756219
+0	3	4.639253664	4.642000000	2.500000000	-0.0007152600	-0.0009162711	-0.0051405056
+0	4	7.137653664	4.642000000	2.500000000	-0.0031108908	0.0013025576	-0.0049468671
+0	5	7.137653664	4.642000000	4.280000000	-0.0032400895	0.0013633016	0.0047750801
+0	6	8.027631075	3.383382746	3.390000000	-0.0012017425	-0.0062546447	-0.0001565584
+0	7	3.389953664	2.500000000	2.500000000	0.0029726537	-0.0007547207	-0.0040579113
+0	8	3.389953664	2.500000000	4.280000000	0.0031260857	-0.0008787738	0.0044179131
+0	9	2.500000000	3.758650838	3.390000000	-0.0000692266	0.0069955507	0.0000432201
+1	0	5.888453664	3.129300000	3.390000000	-0.0032783146	-0.0047434749	-0.0006335033
+1	1	4.639253664	4.012700000	3.390000000	0.0034189289	0.0064175060	0.0008183304
+1	2	7.137653664	4.012700000	3.390000000	-0.0065131207	0.0028961882	0.0004113775
+1	3	3.389953664	3.129300000	3.390000000	0.0078946702	-0.0048490362	-0.0006283618
+MeanForce:	0.00617728566429
+0	0	5.888453664	2.500000000	4.280000000	0.0010547519	0.0005127022	0.0046187924
+0	1	5.888453664	2.500000000	2.500000000	0.0005580934	0.0006961551	-0.0043138919
+0	2	4.639253664	4.642000000	4.280000000	-0.0008176998	-0.0010144888	0.0044249586
+0	3	4.639253664	4.642000000	2.500000000	-0.0008089047	-0.0006017705	-0.0048173337
+0	4	7.137653664	4.642000000	2.500000000	-0.0033063545	0.0014688007	-0.0047890110
+0	5	7.137653664	4.642000000	4.280000000	-0.0031578355	-0.0000327137	0.0025389008
+0	6	8.027631075	3.383382746	3.390000000	-0.0010091253	-0.0063606563	0.0000031285
+0	7	3.389953664	2.500000000	2.500000000	0.0030899321	-0.0013731005	-0.0051264996
+0	8	3.389953664	2.500000000	4.280000000	0.0031027197	-0.0010943268	0.0044126061
+0	9	2.500000000	3.758650838	3.390000000	-0.0007746811	0.0076724644	-0.0001715531
+1	0	5.888453664	3.129300000	3.390000000	-0.0041592268	-0.0059683743	-0.0003829269
+1	1	4.639253664	4.012700000	3.390000000	0.0033211064	0.0060958068	-0.0000085713
+1	2	7.137653664	4.012700000	3.390000000	-0.0059743954	0.0045360763	0.0025418534
+1	3	3.389953664	3.129300000	3.390000000	0.0088816198	-0.0045365747	0.0010695478
+MeanForce:	0.00619536711926
+0	0	5.888453664	2.500000000	4.280000000	0.0007135115	0.0001558380	0.0052761624
+0	1	5.888453664	2.500000000	2.500000000	0.0009740973	0.0004219023	-0.0048140962
+0	2	4.639253664	4.642000000	4.280000000	-0.0007538775	-0.0000802493	0.0052757176
+0	3	4.639253664	4.642000000	2.500000000	-0.0010792106	-0.0009442080	-0.0043869895
+0	4	7.137653664	4.642000000	2.500000000	-0.0032056612	0.0003773445	-0.0034359185
+0	5	7.137653664	4.642000000	4.280000000	-0.0032705265	0.0002459994	0.0034245980
+0	6	8.027631075	3.383382746	3.390000000	0.0000070419	-0.0073184659	0.0000642950
+0	7	3.389953664	2.500000000	2.500000000	0.0031552580	-0.0010483094	-0.0046386940
+0	8	3.389953664	2.500000000	4.280000000	0.0033505249	-0.0007084924	0.0042485814
+0	9	2.500000000	3.758650838	3.390000000	0.0009824150	0.0065338986	-0.0000310469
+1	0	5.888453664	3.129300000	3.390000000	-0.0031603871	-0.0050680358	-0.0004426614
+1	1	4.639253664	4.012700000	3.390000000	0.0037857814	0.0057122410	-0.0004543948
+1	2	7.137653664	4.012700000	3.390000000	-0.0077918633	0.0059032335	-0.0001889539
+1	3	3.389953664	3.129300000	3.390000000	0.0062928962	-0.0041826964	0.0001034007
+MeanForce:	0.00606708114021
+0	0	5.888453664	2.500000000	4.280000000	0.0007235039	0.0004435249	0.0051370581
+0	1	5.888453664	2.500000000	2.500000000	0.0008665875	0.0011003745	-0.0040713213
+0	2	4.639253664	4.642000000	4.280000000	-0.0007416451	-0.0002145872	0.0052245327
+0	3	4.639253664	4.642000000	2.500000000	-0.0005357897	-0.0008825834	-0.0044923953
+0	4	7.137653664	4.642000000	2.500000000	-0.0033181400	0.0005744529	-0.0043096836
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+0	3	4.639253664	4.642000000	2.500000000	-0.0008077080	-0.0015041334	-0.0031150170
+0	4	7.137653664	4.642000000	2.500000000	-0.0031611100	0.0010376475	-0.0048101148
+0	5	7.137653664	4.642000000	4.280000000	-0.0030835163	0.0003770447	0.0037864433
+0	6	8.027631075	3.383382746	3.390000000	0.0006465210	-0.0073956811	-0.0000036980
+0	7	3.389953664	2.500000000	2.500000000	0.0033135479	0.0000069851	-0.0033728018
+0	8	3.389953664	2.500000000	4.280000000	0.0030133393	-0.0014313201	0.0053062793
+0	9	2.500000000	3.758650838	3.390000000	0.0004899810	0.0065573393	0.0001186852
+1	0	5.888453664	3.129300000	3.390000000	-0.0036082006	-0.0058019496	0.0001037579
+1	1	4.639253664	4.012700000	3.390000000	0.0023618521	0.0060595592	-0.0033088633
+1	2	7.137653664	4.012700000	3.390000000	-0.0078370900	0.0056139212	0.0010677167
+1	3	3.389953664	3.129300000	3.390000000	0.0076824234	-0.0040114472	-0.0017223045
+MeanForce:	0.00628957653468
+0	0	5.888453664	2.500000000	4.280000000	0.0006271743	0.0011963354	0.0040460782
+0	1	5.888453664	2.500000000	2.500000000	0.0007100951	0.0006802481	-0.0043968510
+0	2	4.639253664	4.642000000	4.280000000	-0.0006144770	-0.0004695946	0.0046951069
+0	3	4.639253664	4.642000000	2.500000000	-0.0005228195	-0.0001847812	-0.0054043567
+0	4	7.137653664	4.642000000	2.500000000	-0.0031487790	0.0010488875	-0.0042674720
+0	5	7.137653664	4.642000000	4.280000000	-0.0030738612	0.0011890176	0.0044246449
+0	6	8.027631075	3.383382746	3.390000000	0.0003157740	-0.0074929998	0.0000290603
+0	7	3.389953664	2.500000000	2.500000000	0.0033395688	-0.0004136485	-0.0041824319
+0	8	3.389953664	2.500000000	4.280000000	0.0032051831	-0.0004979807	0.0045969289
+0	9	2.500000000	3.758650838	3.390000000	-0.0010003423	0.0079059022	0.0002204403
+1	0	5.888453664	3.129300000	3.390000000	-0.0012343474	-0.0066872814	-0.0000966987
+1	1	4.639253664	4.012700000	3.390000000	0.0018208310	0.0058258556	0.0011722054
+1	2	7.137653664	4.012700000	3.390000000	-0.0090697236	0.0042573252	-0.0000509640
+1	3	3.389953664	3.129300000	3.390000000	0.0086457236	-0.0063572853	-0.0007856906
+MeanForce:	0.00643908425218
+0	0	5.888453664	2.500000000	4.280000000	0.0003581587	0.0003763016	0.0048413433
+0	1	5.888453664	2.500000000	2.500000000	0.0007518374	0.0001932640	-0.0050656728
+0	2	4.639253664	4.642000000	4.280000000	-0.0004157088	-0.0009755060	0.0038362196
+0	3	4.639253664	4.642000000	2.500000000	-0.0007416386	-0.0009074936	-0.0042266875
+0	4	7.137653664	4.642000000	2.500000000	-0.0033383842	0.0013530444	-0.0050667711
+0	5	7.137653664	4.642000000	4.280000000	-0.0031059112	0.0006823861	0.0041352426
+0	6	8.027631075	3.383382746	3.390000000	-0.0002599373	-0.0071983111	0.0001052999
+0	7	3.389953664	2.500000000	2.500000000	0.0031392012	-0.0007463047	-0.0040786107
+0	8	3.389953664	2.500000000	4.280000000	0.0033286301	-0.0009411542	0.0046030110
+0	9	2.500000000	3.758650838	3.390000000	0.0005406481	0.0070632804	0.0000193568
+1	0	5.888453664	3.129300000	3.390000000	-0.0027774084	-0.0059599553	0.0001198438
+1	1	4.639253664	4.012700000	3.390000000	0.0029072188	0.0073538878	0.0008923238
+1	2	7.137653664	4.012700000	3.390000000	-0.0070922188	0.0050616623	0.0007900270
+1	3	3.389953664	3.129300000	3.390000000	0.0067055128	-0.0053551016	-0.0009049258
+MeanForce:	0.00621085849843
+0	0	5.888453664	2.500000000	4.280000000	0.0011906451	0.0003779025	0.0052294810
+0	1	5.888453664	2.500000000	2.500000000	0.0013218937	0.0008803401	-0.0041832722
+0	2	4.639253664	4.642000000	4.280000000	-0.0008112190	-0.0007431294	0.0045012764
+0	3	4.639253664	4.642000000	2.500000000	-0.0008649173	0.0001400336	-0.0059840222
+0	4	7.137653664	4.642000000	2.500000000	-0.0035421862	0.0015155911	-0.0051644655
+0	5	7.137653664	4.642000000	4.280000000	-0.0033666852	0.0011238446	0.0045883196
+0	6	8.027631075	3.383382746	3.390000000	-0.0003515109	-0.0067341736	0.0000868612
+0	7	3.389953664	2.500000000	2.500000000	0.0033077853	-0.0010771872	-0.0045929456
+0	8	3.389953664	2.500000000	4.280000000	0.0032462445	-0.0013433875	0.0051242939
+0	9	2.500000000	3.758650838	3.390000000	0.0006493550	0.0066563882	0.0001147023
+1	0	5.888453664	3.129300000	3.390000000	-0.0070198832	-0.0060935496	-0.0014378042
+1	1	4.639253664	4.012700000	3.390000000	0.0048414772	0.0052704968	0.0018731838
+1	2	7.137653664	4.012700000	3.390000000	-0.0051534666	0.0039628578	0.0006362147
+1	3	3.389953664	3.129300000	3.390000000	0.0065524676	-0.0039360275	-0.0007918232
+MeanForce:	0.00637179986529
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment18/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	292.03	5.48	1.48	0.00	0.08	0.01	1.40	1.37	1.37	0.00	0.02	4.00	0.00	0.02	0.01	3.89	0.00	3.87	3.87	0.00	0.00	0.00	0.00	0.00	
+Wall	299.65	5.95	1.66	0.00	0.08	0.01	1.57	1.55	1.55	0.00	0.02	4.29	0.00	0.02	0.02	4.06	0.00	4.04	4.04	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-156.4302137866
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	6.149083e-04	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,15 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.368690e-05	-2.293670e-05	6.923240e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.368690e-05	-2.293670e-05	-6.923240e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.183055e-04	7.718470e-05	3.749920e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.183055e-04	7.718470e-05	-3.749920e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.368530e-05	2.291860e-05	-6.922230e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.368530e-05	2.291860e-05	6.922230e-05	
+0.000000e+00	2.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	-1.182595e-04	-7.720220e-05	3.750410e-05	
+0.000000e+00	2.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	-1.182595e-04	-7.720220e-05	-3.750410e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	6.601713e-04	-3.030851e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.174990e-03	4.764730e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-6.600653e-04	3.031129e-04	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	-1.175477e-03	-4.771329e-04	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,1111 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	4.639177412	2.500000000	4.280000000	-0.0007862409	0.0005422000	0.0048842988
+0	1	4.639177412	2.500000000	2.500000000	-0.0007862409	0.0005422000	-0.0048842988
+0	2	3.389977412	4.642000000	4.280000000	0.0032596594	0.0009645012	0.0045270203
+0	3	3.389977412	4.642000000	2.500000000	0.0032596594	0.0009645012	-0.0045270203
+0	4	2.500000000	3.383382746	3.390000000	0.0003454462	-0.0069737694	0.0000000000
+0	5	5.888377412	4.642000000	2.500000000	0.0007854656	-0.0005412637	-0.0048843043
+0	6	5.888377412	4.642000000	4.280000000	0.0007854656	-0.0005412637	0.0048843043
+0	7	7.137677412	2.500000000	4.280000000	-0.0032597630	-0.0009659578	0.0045268070
+0	8	7.137677412	2.500000000	2.500000000	-0.0032597630	-0.0009659578	-0.0045268070
+0	9	8.027632025	3.758649494	3.390000000	-0.0003426880	0.0069729888	0.0000000000
+1	0	4.639177412	3.129300000	3.390000000	0.0032992861	-0.0058307821	-0.0000000000
+1	1	3.389977412	4.012700000	3.390000000	0.0070187394	0.0044743103	-0.0000000000
+1	2	5.888377412	4.012700000	3.390000000	-0.0033395188	0.0058501014	-0.0000000000
+1	3	7.137677412	3.129300000	3.390000000	-0.0069795072	-0.0044918084	-0.0000000000
+MeanForce:	0.00618392484355
+0	0	4.639177412	2.500000000	4.280000000	-0.0007862330	0.0005422066	0.0048842954
+0	1	4.639177412	2.500000000	2.500000000	-0.0007862330	0.0005422066	-0.0048842954
+0	2	3.389977412	4.642000000	4.280000000	0.0032596701	0.0009644950	0.0045270182
+0	3	3.389977412	4.642000000	2.500000000	0.0032596701	0.0009644950	-0.0045270182
+0	4	2.500000000	3.383382746	3.390000000	0.0003454634	-0.0069737642	-0.0000000000
+0	5	5.888377412	4.642000000	2.500000000	0.0007854577	-0.0005412703	-0.0048843008
+0	6	5.888377412	4.642000000	4.280000000	0.0007854577	-0.0005412703	0.0048843008
+0	7	7.137677412	2.500000000	4.280000000	-0.0032597738	-0.0009659516	0.0045268049
+0	8	7.137677412	2.500000000	2.500000000	-0.0032597738	-0.0009659516	-0.0045268049
+0	9	8.027632025	3.758649494	3.390000000	-0.0003427052	0.0069729836	-0.0000000000
+1	0	4.639177412	3.129300000	3.390000000	0.0032993524	-0.0058307725	-0.0000000000
+1	1	3.389977412	4.012700000	3.390000000	0.0070187938	0.0044743066	-0.0000000000
+1	2	5.888377412	4.012700000	3.390000000	-0.0033395851	0.0058500918	-0.0000000000
+1	3	7.137677412	3.129300000	3.390000000	-0.0069795614	-0.0044918047	-0.0000000000
+MeanForce:	0.0061839338255
+0	0	4.639177412	2.500000000	4.280000000	-0.0004464255	0.0001739789	0.0053193465
+0	1	4.639177412	2.500000000	2.500000000	-0.0009083954	0.0008993088	-0.0044614132
+0	2	3.389977412	4.642000000	4.280000000	0.0035522166	0.0008059268	0.0045458226
+0	3	3.389977412	4.642000000	2.500000000	0.0032591023	0.0006002967	-0.0038649684
+0	4	2.500000000	3.383382746	3.390000000	0.0004288604	-0.0070427909	0.0000168128
+0	5	5.888377412	4.642000000	2.500000000	0.0010107483	-0.0005713785	-0.0051135712
+0	6	5.888377412	4.642000000	4.280000000	0.0008968792	0.0000953058	0.0058021238
+0	7	7.137677412	2.500000000	4.280000000	-0.0032044137	-0.0007645048	0.0047633196
+0	8	7.137677412	2.500000000	2.500000000	-0.0033919887	-0.0006060456	-0.0042443850
+0	9	8.027632025	3.758649494	3.390000000	-0.0003195891	0.0068331342	0.0002347991
+1	0	4.639177412	3.129300000	3.390000000	0.0042128311	-0.0055191622	-0.0005465755
+1	1	3.389977412	4.012700000	3.390000000	0.0063505106	0.0052896581	-0.0011434917
+1	2	5.888377412	4.012700000	3.390000000	-0.0046751979	0.0046106987	-0.0003918077
+1	3	7.137677412	3.129300000	3.390000000	-0.0067651383	-0.0048044261	-0.0009160118
+MeanForce:	0.00624335864483
+0	0	4.639177412	2.500000000	4.280000000	-0.0007619725	0.0002125263	0.0054882155
+0	1	4.639177412	2.500000000	2.500000000	-0.0005646253	0.0006598402	-0.0048320865
+0	2	3.389977412	4.642000000	4.280000000	0.0031274784	0.0003513054	0.0036660767
+0	3	3.389977412	4.642000000	2.500000000	0.0032460831	0.0007113216	-0.0043373166
+0	4	2.500000000	3.383382746	3.390000000	0.0002331876	-0.0072340478	-0.0000407331
+0	5	5.888377412	4.642000000	2.500000000	0.0008299407	-0.0002193720	-0.0050348723
+0	6	5.888377412	4.642000000	4.280000000	0.0009767415	-0.0007595310	0.0047849418
+0	7	7.137677412	2.500000000	4.280000000	-0.0032566009	-0.0013294523	0.0046088682
+0	8	7.137677412	2.500000000	2.500000000	-0.0036010676	-0.0013683024	-0.0049406974
+0	9	8.027632025	3.758649494	3.390000000	-0.0002182621	0.0074206568	0.0000100667
+1	0	4.639177412	3.129300000	3.390000000	0.0021844390	-0.0059258490	-0.0006563773
+1	1	3.389977412	4.012700000	3.390000000	0.0076166505	0.0056264651	0.0008999633
+1	2	5.888377412	4.012700000	3.390000000	-0.0025963334	0.0056421402	-0.0003944794
+1	3	7.137677412	3.129300000	3.390000000	-0.0072156593	-0.0037877009	0.0007784303
+MeanForce:	0.00627115540019
+0	0	4.639177412	2.500000000	4.280000000	-0.0006626863	0.0010405123	0.0044681113
+0	1	4.639177412	2.500000000	2.500000000	-0.0005942649	0.0008863358	-0.0046187431
+0	2	3.389977412	4.642000000	4.280000000	0.0033928357	0.0014168755	0.0048783449
+0	3	3.389977412	4.642000000	2.500000000	0.0033419670	0.0007804742	-0.0042910885
+0	4	2.500000000	3.383382746	3.390000000	0.0012727226	-0.0064718438	-0.0001555028
+0	5	5.888377412	4.642000000	2.500000000	0.0011075226	-0.0004925659	-0.0049901348
+0	6	5.888377412	4.642000000	4.280000000	0.0007959158	-0.0000399571	0.0052379983
+0	7	7.137677412	2.500000000	4.280000000	-0.0033786357	-0.0007492961	0.0047530699
+0	8	7.137677412	2.500000000	2.500000000	-0.0032400167	-0.0008270038	-0.0044382413
+0	9	8.027632025	3.758649494	3.390000000	0.0002740663	0.0075179454	0.0001489422
+1	0	4.639177412	3.129300000	3.390000000	0.0028207199	-0.0060119475	-0.0000383061
+1	1	3.389977412	4.012700000	3.390000000	0.0061249785	0.0034665218	-0.0002902833
+1	2	5.888377412	4.012700000	3.390000000	-0.0037194889	0.0045547849	0.0002381019
+1	3	7.137677412	3.129300000	3.390000000	-0.0075356359	-0.0050708358	-0.0009022686
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+1	3	7.137677412	3.129300000	3.390000000	-0.0073915410	-0.0033160355	0.0016386343
+MeanForce:	0.00607257325255
+0	0	4.639177412	2.500000000	4.280000000	-0.0007634061	-0.0000587065	0.0060192239
+0	1	4.639177412	2.500000000	2.500000000	-0.0004915285	0.0005925291	-0.0049936499
+0	2	3.389977412	4.642000000	4.280000000	0.0031428035	0.0010664234	0.0052172688
+0	3	3.389977412	4.642000000	2.500000000	0.0034512748	0.0009441818	-0.0049502665
+0	4	2.500000000	3.383382746	3.390000000	-0.0009433130	-0.0077399482	0.0001836806
+0	5	5.888377412	4.642000000	2.500000000	0.0009106563	-0.0002505180	-0.0052082011
+0	6	5.888377412	4.642000000	4.280000000	0.0009619765	-0.0008241661	0.0042985040
+0	7	7.137677412	2.500000000	4.280000000	-0.0032885655	-0.0007036827	0.0042114087
+0	8	7.137677412	2.500000000	2.500000000	-0.0031635027	-0.0008987190	-0.0044008812
+0	9	8.027632025	3.758649494	3.390000000	-0.0004316579	0.0068798000	-0.0000170458
+1	0	4.639177412	3.129300000	3.390000000	0.0030620284	-0.0048357005	-0.0012168047
+1	1	3.389977412	4.012700000	3.390000000	0.0085488003	0.0049623725	-0.0002544377
+1	2	5.888377412	4.012700000	3.390000000	-0.0042150692	0.0056135882	0.0010079774
+1	3	7.137677412	3.129300000	3.390000000	-0.0067804969	-0.0047474539	0.0001032234
+MeanForce:	0.00641940223883
+0	0	4.639177412	2.500000000	4.280000000	-0.0004058576	0.0000914500	0.0050850113
+0	1	4.639177412	2.500000000	2.500000000	-0.0005387542	-0.0000312388	-0.0050556766
+0	2	3.389977412	4.642000000	4.280000000	0.0033013208	0.0011223633	0.0047089126
+0	3	3.389977412	4.642000000	2.500000000	0.0035367604	0.0009423209	-0.0044837425
+0	4	2.500000000	3.383382746	3.390000000	0.0010518403	-0.0064565375	0.0000895769
+0	5	5.888377412	4.642000000	2.500000000	0.0003874340	-0.0011704240	-0.0040022737
+0	6	5.888377412	4.642000000	4.280000000	0.0006011668	-0.0005392082	0.0048484744
+0	7	7.137677412	2.500000000	4.280000000	-0.0030379396	-0.0008251568	0.0040596238
+0	8	7.137677412	2.500000000	2.500000000	-0.0032174426	-0.0013370759	-0.0049986998
+0	9	8.027632025	3.758649494	3.390000000	0.0002325841	0.0075324614	-0.0000212125
+1	0	4.639177412	3.129300000	3.390000000	0.0023406286	-0.0046287913	-0.0003520337
+1	1	3.389977412	4.012700000	3.390000000	0.0056875227	0.0037923237	-0.0001882815
+1	2	5.888377412	4.012700000	3.390000000	-0.0018060276	0.0064280942	-0.0008608399
+1	3	7.137677412	3.129300000	3.390000000	-0.0081332362	-0.0049205810	0.0011711612
+MeanForce:	0.00604235153085
+0	0	4.639177412	2.500000000	4.280000000	-0.0008141730	-0.0000253256	0.0055401464
+0	1	4.639177412	2.500000000	2.500000000	-0.0008230485	0.0004992200	-0.0044994944
+0	2	3.389977412	4.642000000	4.280000000	0.0030955511	0.0008642592	0.0041846944
+0	3	3.389977412	4.642000000	2.500000000	0.0032106633	0.0009093545	-0.0042309988
+0	4	2.500000000	3.383382746	3.390000000	-0.0006383230	-0.0074023689	0.0000831778
+0	5	5.888377412	4.642000000	2.500000000	0.0005966317	-0.0001461882	-0.0053291183
+0	6	5.888377412	4.642000000	4.280000000	0.0007679525	-0.0003038602	0.0046147151
+0	7	7.137677412	2.500000000	4.280000000	-0.0031484638	-0.0017478172	0.0055650698
+0	8	7.137677412	2.500000000	2.500000000	-0.0030892417	-0.0006870005	-0.0041422980
+0	9	8.027632025	3.758649494	3.390000000	0.0009943400	0.0078141617	-0.0000623718
+1	0	4.639177412	3.129300000	3.390000000	0.0031238937	-0.0036125948	-0.0015384004
+1	1	3.389977412	4.012700000	3.390000000	0.0091516996	0.0041471344	0.0001055652
+1	2	5.888377412	4.012700000	3.390000000	-0.0030028063	0.0040470383	0.0011867283
+1	3	7.137677412	3.129300000	3.390000000	-0.0094246754	-0.0043560129	-0.0014774155
+MeanForce:	0.00634269634166
+0	0	4.639177412	2.500000000	4.280000000	-0.0008240412	-0.0006149305	0.0064277430
+0	1	4.639177412	2.500000000	2.500000000	-0.0006408625	0.0005263632	-0.0040876760
+0	2	3.389977412	4.642000000	4.280000000	0.0032266743	0.0010874835	0.0045433777
+0	3	3.389977412	4.642000000	2.500000000	0.0035344447	0.0012028148	-0.0052340427
+0	4	2.500000000	3.383382746	3.390000000	0.0015196798	-0.0061041515	-0.0001161429
+0	5	5.888377412	4.642000000	2.500000000	0.0007023216	-0.0005871056	-0.0051317503
+0	6	5.888377412	4.642000000	4.280000000	0.0007370756	-0.0006456207	0.0048131235
+0	7	7.137677412	2.500000000	4.280000000	-0.0035616977	-0.0008376678	0.0045927016
+0	8	7.137677412	2.500000000	2.500000000	-0.0031525164	-0.0005665109	-0.0042653317
+0	9	8.027632025	3.758649494	3.390000000	-0.0012953799	0.0063684691	-0.0002452010
+1	0	4.639177412	3.129300000	3.390000000	0.0024800891	-0.0033425223	-0.0032779995
+1	1	3.389977412	4.012700000	3.390000000	0.0062103608	0.0024181070	0.0014330699
+1	2	5.888377412	4.012700000	3.390000000	-0.0041398536	0.0059793326	0.0008227162
+1	3	7.137677412	3.129300000	3.390000000	-0.0047962945	-0.0048840607	-0.0002745878
+MeanForce:	0.00594269067309
+0	0	4.639177412	2.500000000	4.280000000	-0.0008454912	0.0010766073	0.0040887371
+0	1	4.639177412	2.500000000	2.500000000	-0.0006405097	0.0012390273	-0.0038764779
+0	2	3.389977412	4.642000000	4.280000000	0.0030889176	-0.0001298614	0.0027347606
+0	3	3.389977412	4.642000000	2.500000000	0.0032116801	0.0011984020	-0.0048310127
+0	4	2.500000000	3.383382746	3.390000000	0.0008232338	-0.0067145350	-0.0000643850
+0	5	5.888377412	4.642000000	2.500000000	0.0009167987	-0.0002409135	-0.0054282575
+0	6	5.888377412	4.642000000	4.280000000	0.0006022562	-0.0008977624	0.0044806138
+0	7	7.137677412	2.500000000	4.280000000	-0.0033254698	-0.0005511960	0.0038559687
+0	8	7.137677412	2.500000000	2.500000000	-0.0030844874	-0.0010648680	-0.0046800413
+0	9	8.027632025	3.758649494	3.390000000	-0.0002400209	0.0071018707	-0.0001883393
+1	0	4.639177412	3.129300000	3.390000000	0.0035352113	-0.0079225987	-0.0002346763
+1	1	3.389977412	4.012700000	3.390000000	0.0064440006	0.0056465684	0.0023531140
+1	2	5.888377412	4.012700000	3.390000000	-0.0025929095	0.0059798389	0.0009382955
+1	3	7.137677412	3.129300000	3.390000000	-0.0078932098	-0.0047205796	0.0008517002
+MeanForce:	0.00619201903219
+0	0	4.639177412	2.500000000	4.280000000	-0.0009168023	0.0004777403	0.0048848339
+0	1	4.639177412	2.500000000	2.500000000	-0.0009814695	0.0016310657	-0.0031832627
+0	2	3.389977412	4.642000000	4.280000000	0.0033753445	0.0014185971	0.0052314628
+0	3	3.389977412	4.642000000	2.500000000	0.0036159375	0.0000468586	-0.0031896498
+0	4	2.500000000	3.383382746	3.390000000	0.0001679098	-0.0072915552	0.0001779925
+0	5	5.888377412	4.642000000	2.500000000	0.0006969683	-0.0012957311	-0.0035602888
+0	6	5.888377412	4.642000000	4.280000000	0.0007685289	-0.0006372726	0.0047453395
+0	7	7.137677412	2.500000000	4.280000000	-0.0030836621	-0.0006106801	0.0038673633
+0	8	7.137677412	2.500000000	2.500000000	-0.0031201429	-0.0012951391	-0.0047847161
+0	9	8.027632025	3.758649494	3.390000000	-0.0002153396	0.0072504643	0.0000343652
+1	0	4.639177412	3.129300000	3.390000000	0.0037058776	-0.0073683903	-0.0017307751
+1	1	3.389977412	4.012700000	3.390000000	0.0065174690	0.0052622647	-0.0021778739
+1	2	5.888377412	4.012700000	3.390000000	-0.0026131640	0.0074992829	-0.0013068975
+1	3	7.137677412	3.129300000	3.390000000	-0.0079174554	-0.0050875051	0.0009921068
+MeanForce:	0.00632825344803
+0	0	4.639177412	2.500000000	4.280000000	-0.0010429259	0.0010101193	0.0041572869
+0	1	4.639177412	2.500000000	2.500000000	-0.0009662703	0.0002364466	-0.0057111471
+0	2	3.389977412	4.642000000	4.280000000	0.0033078609	0.0017080196	0.0052886035
+0	3	3.389977412	4.642000000	2.500000000	0.0031777174	0.0017792567	-0.0055356875
+0	4	2.500000000	3.383382746	3.390000000	0.0010999076	-0.0058336448	-0.0001571052
+0	5	5.888377412	4.642000000	2.500000000	0.0007993583	-0.0002970754	-0.0053972837
+0	6	5.888377412	4.642000000	4.280000000	0.0005924431	-0.0005682497	0.0052230658
+0	7	7.137677412	2.500000000	4.280000000	-0.0029963384	-0.0012085672	0.0049100315
+0	8	7.137677412	2.500000000	2.500000000	-0.0030782803	-0.0010523789	-0.0043563682
+0	9	8.027632025	3.758649494	3.390000000	0.0004486836	0.0074991472	0.0002001080
+1	0	4.639177412	3.129300000	3.390000000	0.0034412275	-0.0048578676	0.0020261982
+1	1	3.389977412	4.012700000	3.390000000	0.0067010045	0.0007372889	0.0002729740
+1	2	5.888377412	4.012700000	3.390000000	-0.0028971642	0.0056802700	-0.0000830952
+1	3	7.137677412	3.129300000	3.390000000	-0.0085872240	-0.0048327647	-0.0008375810
+MeanForce:	0.00629400774196
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment19/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	295.58	5.55	1.51	0.00	0.08	0.01	1.42	1.40	1.40	0.00	0.02	4.03	0.01	0.02	0.01	3.92	0.00	3.91	3.91	0.00	0.00	0.00	0.00	0.00	
+Wall	348.03	6.15	1.68	0.00	0.08	0.01	1.59	1.57	1.57	0.00	0.02	4.47	0.00	0.02	0.02	3.97	0.00	3.96	3.96	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-156.4302130164
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	6.149065e-04	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,15 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	-1.181922e-04	-7.721720e-05	3.748270e-05	
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	-1.181922e-04	-7.721720e-05	-3.748270e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.368810e-05	2.292760e-05	6.919890e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.368810e-05	2.292760e-05	-6.919890e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.369250e-05	-2.292870e-05	-6.919460e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.369250e-05	-2.292870e-05	6.919460e-05	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.182000e-04	7.721160e-05	3.747820e-05	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.182000e-04	7.721160e-05	-3.747820e-05	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.215453e-04	-1.301370e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	-1.175596e-03	-4.774528e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-6.599311e-04	3.033122e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	6.599288e-04	-3.033376e-04	0.000000e+00	
+0.000000e+00	1.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.175587e-03	4.775076e-04	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,1111 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	7.137700000	2.500000000	4.280000000	-0.0032610327	-0.0009651833	0.0045269738
+0	1	7.137700000	2.500000000	2.500000000	-0.0032610327	-0.0009651833	-0.0045269738
+0	2	8.027653664	3.758650838	3.390000000	-0.0003477400	0.0069771902	0.0000000000
+0	3	5.888500000	4.642000000	4.280000000	0.0007874107	-0.0005414504	0.0048841195
+0	4	5.888500000	4.642000000	2.500000000	0.0007874107	-0.0005414504	-0.0048841195
+0	5	4.639200000	2.500000000	2.500000000	-0.0007874474	0.0005413399	-0.0048842191
+0	6	4.639200000	2.500000000	4.280000000	-0.0007874474	0.0005413399	0.0048842191
+0	7	3.390000000	4.642000000	4.280000000	0.0032625783	0.0009662806	0.0045269252
+0	8	3.390000000	4.642000000	2.500000000	0.0032625783	0.0009662806	-0.0045269252
+0	9	2.500000000	3.383300000	3.390000000	0.0003120073	-0.0070042838	-0.0000000000
+1	0	7.137700000	3.129300000	3.390000000	-0.0070095374	-0.0044743523	-0.0000000000
+1	1	5.888500000	4.012700000	3.390000000	-0.0032669994	0.0058494244	-0.0000000000
+1	2	4.639200000	3.129300000	3.390000000	0.0032673790	-0.0058492682	-0.0000000000
+1	3	3.390000000	4.012700000	3.390000000	0.0070418725	0.0044993159	-0.0000000000
+MeanForce:	0.00618764011889
+0	0	7.137700000	2.500000000	4.280000000	-0.0032610434	-0.0009651771	0.0045269717
+0	1	7.137700000	2.500000000	2.500000000	-0.0032610434	-0.0009651771	-0.0045269717
+0	2	8.027653664	3.758650838	3.390000000	-0.0003477571	0.0069771849	-0.0000000000
+0	3	5.888500000	4.642000000	4.280000000	0.0007874028	-0.0005414570	0.0048841160
+0	4	5.888500000	4.642000000	2.500000000	0.0007874028	-0.0005414570	-0.0048841160
+0	5	4.639200000	2.500000000	2.500000000	-0.0007874395	0.0005413465	-0.0048842156
+0	6	4.639200000	2.500000000	4.280000000	-0.0007874395	0.0005413465	0.0048842156
+0	7	3.390000000	4.642000000	4.280000000	0.0032625891	0.0009662745	0.0045269231
+0	8	3.390000000	4.642000000	2.500000000	0.0032625891	0.0009662745	-0.0045269231
+0	9	2.500000000	3.383300000	3.390000000	0.0003120245	-0.0070042785	-0.0000000000
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+0	6	4.639200000	2.500000000	4.280000000	-0.0004819885	0.0009868756	0.0041132695
+0	7	3.390000000	4.642000000	4.280000000	0.0033913321	0.0011029332	0.0049623505
+0	8	3.390000000	4.642000000	2.500000000	0.0031730425	0.0008926384	-0.0047415634
+0	9	2.500000000	3.383300000	3.390000000	0.0006138942	-0.0069201458	-0.0001347211
+1	0	7.137700000	3.129300000	3.390000000	-0.0068727434	-0.0050736226	-0.0003540895
+1	1	5.888500000	4.012700000	3.390000000	-0.0040861447	0.0052984249	-0.0002778525
+1	2	4.639200000	3.129300000	3.390000000	0.0041287346	-0.0063617363	0.0012731778
+1	3	3.390000000	4.012700000	3.390000000	0.0061539576	0.0048483743	-0.0003943165
+MeanForce:	0.00620513538592
+0	0	7.137700000	2.500000000	4.280000000	-0.0032166321	-0.0013210601	0.0049071712
+0	1	7.137700000	2.500000000	2.500000000	-0.0034204666	-0.0012276477	-0.0048361591
+0	2	8.027653664	3.758650838	3.390000000	-0.0011571544	0.0062081207	0.0000718446
+0	3	5.888500000	4.642000000	4.280000000	0.0008637396	-0.0003976269	0.0053045710
+0	4	5.888500000	4.642000000	2.500000000	0.0007300542	-0.0004681892	-0.0049306230
+0	5	4.639200000	2.500000000	2.500000000	-0.0007932320	-0.0001473909	-0.0050592123
+0	6	4.639200000	2.500000000	4.280000000	-0.0009229385	-0.0007261454	0.0061404194
+0	7	3.390000000	4.642000000	4.280000000	0.0033994272	0.0021793964	0.0057686146
+0	8	3.390000000	4.642000000	2.500000000	0.0033966439	0.0007503438	-0.0040765852
+0	9	2.500000000	3.383300000	3.390000000	0.0010181062	-0.0062268139	-0.0001580599
+1	0	7.137700000	3.129300000	3.390000000	-0.0057493488	-0.0028003663	0.0000880547
+1	1	5.888500000	4.012700000	3.390000000	-0.0039896692	0.0043848549	-0.0006016900
+1	2	4.639200000	3.129300000	3.390000000	0.0038618062	-0.0021867398	-0.0013328389
+1	3	3.390000000	4.012700000	3.390000000	0.0059796642	0.0019792645	-0.0012855070
+MeanForce:	0.00587701333641
+0	0	7.137700000	2.500000000	4.280000000	-0.0035292534	-0.0002631660	0.0034955968
+0	1	7.137700000	2.500000000	2.500000000	-0.0032472618	-0.0008163638	-0.0042516345
+0	2	8.027653664	3.758650838	3.390000000	-0.0008184583	0.0070945665	-0.0001018397
+0	3	5.888500000	4.642000000	4.280000000	0.0006280382	-0.0006355865	0.0048012535
+0	4	5.888500000	4.642000000	2.500000000	0.0008839686	-0.0010217943	-0.0044810337
+0	5	4.639200000	2.500000000	2.500000000	-0.0007419737	0.0000480898	-0.0053143348
+0	6	4.639200000	2.500000000	4.280000000	-0.0010346967	0.0004947277	0.0046041270
+0	7	3.390000000	4.642000000	4.280000000	0.0034078208	0.0004838524	0.0037405471
+0	8	3.390000000	4.642000000	2.500000000	0.0030492527	0.0014180418	-0.0055095967
+0	9	2.500000000	3.383300000	3.390000000	0.0002863114	-0.0070216497	-0.0003891972
+1	0	7.137700000	3.129300000	3.390000000	-0.0066866890	-0.0053674089	0.0005975398
+1	1	5.888500000	4.012700000	3.390000000	-0.0023087502	0.0066309145	-0.0002011423
+1	2	4.639200000	3.129300000	3.390000000	0.0031564786	-0.0055895661	0.0007314216
+1	3	3.390000000	4.012700000	3.390000000	0.0069552128	0.0045453427	0.0022782930
+MeanForce:	0.00617680866542
+0	0	7.137700000	2.500000000	4.280000000	-0.0031258819	-0.0005871129	0.0035560983
+0	1	7.137700000	2.500000000	2.500000000	-0.0034091627	-0.0019872895	-0.0055759670
+0	2	8.027653664	3.758650838	3.390000000	-0.0008874055	0.0064887137	0.0001084793
+0	3	5.888500000	4.642000000	4.280000000	0.0010460014	-0.0004435979	0.0047389317
+0	4	5.888500000	4.642000000	2.500000000	0.0008251160	-0.0005123406	-0.0044160960
+0	5	4.639200000	2.500000000	2.500000000	-0.0008861496	0.0001580450	-0.0057427579
+0	6	4.639200000	2.500000000	4.280000000	-0.0005585579	0.0006627049	0.0048166931
+0	7	3.390000000	4.642000000	4.280000000	0.0032097858	0.0007106695	0.0043810088
+0	8	3.390000000	4.642000000	2.500000000	0.0031180334	0.0004178898	-0.0039045371
+0	9	2.500000000	3.383300000	3.390000000	0.0004654335	-0.0067637266	-0.0000380781
+1	0	7.137700000	3.129300000	3.390000000	-0.0069745813	-0.0025905297	0.0021921305
+1	1	5.888500000	4.012700000	3.390000000	-0.0032077318	0.0045818615	-0.0005866725
+1	2	4.639200000	3.129300000	3.390000000	0.0033124086	-0.0051520860	0.0011490047
+1	3	3.390000000	4.012700000	3.390000000	0.0070726923	0.0050167987	-0.0006782378
+MeanForce:	0.00598820819786
+0	0	7.137700000	2.500000000	4.280000000	-0.0030355878	-0.0010752996	0.0047389138
+0	1	7.137700000	2.500000000	2.500000000	-0.0033196427	-0.0012723906	-0.0052323498
+0	2	8.027653664	3.758650838	3.390000000	-0.0001657339	0.0069354014	0.0000460521
+0	3	5.888500000	4.642000000	4.280000000	0.0008559916	-0.0002408785	0.0058147934
+0	4	5.888500000	4.642000000	2.500000000	0.0010006938	-0.0015052242	-0.0032313354
+0	5	4.639200000	2.500000000	2.500000000	-0.0007278571	0.0015942580	-0.0040635028
+0	6	4.639200000	2.500000000	4.280000000	-0.0011545834	0.0002038954	0.0054240954
+0	7	3.390000000	4.642000000	4.280000000	0.0033442404	0.0005545675	0.0041521323
+0	8	3.390000000	4.642000000	2.500000000	0.0030181127	0.0006274286	-0.0041214862
+0	9	2.500000000	3.383300000	3.390000000	0.0001084025	-0.0070074958	-0.0001063099
+1	0	7.137700000	3.129300000	3.390000000	-0.0072797211	-0.0041643998	0.0008638791
+1	1	5.888500000	4.012700000	3.390000000	-0.0043915857	0.0065976750	-0.0037142856
+1	2	4.639200000	3.129300000	3.390000000	0.0052157078	-0.0071473226	-0.0004212292
+1	3	3.390000000	4.012700000	3.390000000	0.0065315629	0.0058997851	-0.0001493671
+MeanForce:	0.00649382307424
+0	0	7.137700000	2.500000000	4.280000000	-0.0030340158	-0.0015894290	0.0050562041
+0	1	7.137700000	2.500000000	2.500000000	-0.0033045018	-0.0016949987	-0.0055869238
+0	2	8.027653664	3.758650838	3.390000000	-0.0004605562	0.0068291764	-0.0000419161
+0	3	5.888500000	4.642000000	4.280000000	0.0006974163	-0.0006682644	0.0052271980
+0	4	5.888500000	4.642000000	2.500000000	0.0007324465	-0.0015140594	-0.0034310454
+0	5	4.639200000	2.500000000	2.500000000	-0.0006098417	-0.0002957023	-0.0056207418
+0	6	4.639200000	2.500000000	4.280000000	-0.0008293648	0.0001411010	0.0048805830
+0	7	3.390000000	4.642000000	4.280000000	0.0031054917	0.0003596532	0.0038501592
+0	8	3.390000000	4.642000000	2.500000000	0.0033794383	0.0018807304	-0.0059267195
+0	9	2.500000000	3.383300000	3.390000000	-0.0007534182	-0.0079774368	0.0001426558
+1	0	7.137700000	3.129300000	3.390000000	-0.0073786448	-0.0028211456	0.0010091326
+1	1	5.888500000	4.012700000	3.390000000	-0.0028191658	0.0067814745	-0.0026119477
+1	2	4.639200000	3.129300000	3.390000000	0.0027855496	-0.0046337176	0.0010213912
+1	3	3.390000000	4.012700000	3.390000000	0.0084891668	0.0052026185	0.0020319703
+MeanForce:	0.00649176243951
+0	0	7.137700000	2.500000000	4.280000000	-0.0032564360	-0.0008191514	0.0041085787
+0	1	7.137700000	2.500000000	2.500000000	-0.0031918459	-0.0017677857	-0.0054431305
+0	2	8.027653664	3.758650838	3.390000000	-0.0010979647	0.0068325445	-0.0000043516
+0	3	5.888500000	4.642000000	4.280000000	0.0006617329	-0.0002995541	0.0052629871
+0	4	5.888500000	4.642000000	2.500000000	0.0006635357	-0.0009317423	-0.0046193720
+0	5	4.639200000	2.500000000	2.500000000	-0.0007994516	0.0006714109	-0.0047999991
+0	6	4.639200000	2.500000000	4.280000000	-0.0005250550	0.0003405710	0.0053013354
+0	7	3.390000000	4.642000000	4.280000000	0.0033262033	0.0011808160	0.0049203631
+0	8	3.390000000	4.642000000	2.500000000	0.0032389940	0.0009131727	-0.0044906016
+0	9	2.500000000	3.383300000	3.390000000	0.0005649494	-0.0067731293	-0.0000128287
+1	0	7.137700000	3.129300000	3.390000000	-0.0060314925	-0.0044250433	0.0012382111
+1	1	5.888500000	4.012700000	3.390000000	-0.0035815603	0.0066624110	-0.0003618743
+1	2	4.639200000	3.129300000	3.390000000	0.0028176677	-0.0054151097	-0.0005613884
+1	3	3.390000000	4.012700000	3.390000000	0.0072107229	0.0038305896	-0.0005379292
+MeanForce:	0.00621665162594
+0	0	7.137700000	2.500000000	4.280000000	-0.0032508411	-0.0015812647	0.0055549924
+0	1	7.137700000	2.500000000	2.500000000	-0.0032848248	-0.0014105894	-0.0051765632
+0	2	8.027653664	3.758650838	3.390000000	0.0009245285	0.0078643247	0.0000962215
+0	3	5.888500000	4.642000000	4.280000000	0.0012747029	0.0002006340	0.0058161013
+0	4	5.888500000	4.642000000	2.500000000	0.0009633270	-0.0006518097	-0.0049061899
+0	5	4.639200000	2.500000000	2.500000000	-0.0009038847	0.0001962040	-0.0052864054
+0	6	4.639200000	2.500000000	4.280000000	-0.0007341353	0.0003898238	0.0050783260
+0	7	3.390000000	4.642000000	4.280000000	0.0031981237	0.0010788566	0.0048513163
+0	8	3.390000000	4.642000000	2.500000000	0.0032860183	0.0008139453	-0.0042014525
+0	9	2.500000000	3.383300000	3.390000000	0.0005849202	-0.0068185828	0.0001802468
+1	0	7.137700000	3.129300000	3.390000000	-0.0080411872	-0.0043590540	-0.0005119413
+1	1	5.888500000	4.012700000	3.390000000	-0.0041353494	0.0056496865	-0.0005927388
+1	2	4.639200000	3.129300000	3.390000000	0.0030716275	-0.0056668770	0.0000375765
+1	3	3.390000000	4.012700000	3.390000000	0.0070469744	0.0042947027	-0.0009394896
+MeanForce:	0.00653148948423
+0	0	7.137700000	2.500000000	4.280000000	-0.0031613096	-0.0018108367	0.0052980825
+0	1	7.137700000	2.500000000	2.500000000	-0.0033002265	-0.0013798229	-0.0049980490
+0	2	8.027653664	3.758650838	3.390000000	-0.0001675100	0.0070321136	-0.0000657092
+0	3	5.888500000	4.642000000	4.280000000	0.0007866262	-0.0003421600	0.0048156486
+0	4	5.888500000	4.642000000	2.500000000	0.0006850578	-0.0008624816	-0.0040464892
+0	5	4.639200000	2.500000000	2.500000000	-0.0007645373	0.0005514492	-0.0046865204
+0	6	4.639200000	2.500000000	4.280000000	-0.0010917120	0.0007068172	0.0046316580
+0	7	3.390000000	4.642000000	4.280000000	0.0033997194	0.0005054299	0.0041444493
+0	8	3.390000000	4.642000000	2.500000000	0.0034276581	0.0001544630	-0.0039535049
+0	9	2.500000000	3.383300000	3.390000000	0.0006538509	-0.0069250912	-0.0001101063
+1	0	7.137700000	3.129300000	3.390000000	-0.0072626142	-0.0031835322	-0.0000302516
+1	1	5.888500000	4.012700000	3.390000000	-0.0035616357	0.0055184378	-0.0010018377
+1	2	4.639200000	3.129300000	3.390000000	0.0040026930	-0.0055281193	-0.0002031868
+1	3	3.390000000	4.012700000	3.390000000	0.0063539399	0.0055633332	0.0002058166
+MeanForce:	0.00612230118804
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment20/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	297.68	5.62	1.49	0.00	0.08	0.01	1.40	1.38	1.38	0.00	0.02	4.14	0.00	0.02	0.02	4.02	0.00	4.01	4.01	0.00	0.00	0.00	0.00	0.00	
+Wall	408.47	5.92	1.55	0.00	0.08	0.01	1.46	1.44	1.44	0.00	0.02	4.36	0.00	0.02	0.02	4.24	0.00	4.23	4.23	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-156.4302131213
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	6.148974e-04	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,15 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.181930e-04	-7.721590e-05	3.748260e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.181930e-04	-7.721590e-05	-3.748260e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.368680e-05	2.292720e-05	-6.919850e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.368680e-05	2.292720e-05	6.919850e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.369140e-05	-2.292740e-05	6.919380e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.369140e-05	-2.292740e-05	-6.919380e-05	
+0.000000e+00	2.000000e+00	1.249200e+00	0.000000e+00	0.000000e+00	-1.181988e-04	7.721110e-05	-3.747800e-05	
+0.000000e+00	2.000000e+00	1.249200e+00	0.000000e+00	0.000000e+00	-1.181988e-04	7.721110e-05	3.747800e-05	
+0.000000e+00	2.000000e+00	1.249200e+00	0.000000e+00	0.000000e+00	-2.215449e-04	-1.301374e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.175569e-03	-4.774234e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	6.599341e-04	3.033036e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-6.599253e-04	-3.033301e-04	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249200e+00	0.000000e+00	0.000000e+00	-1.175584e-03	4.775104e-04	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,1111 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389953664	2.500000000	4.280000000	0.0032610342	-0.0009651818	0.0045269747
+0	1	3.389953664	2.500000000	2.500000000	0.0032610342	-0.0009651818	-0.0045269747
+0	2	2.500000000	3.758650838	3.390000000	0.0003477239	0.0069771800	-0.0000000000
+0	3	4.639153664	4.642000000	2.500000000	-0.0007873993	-0.0005414585	-0.0048841235
+0	4	4.639153664	4.642000000	4.280000000	-0.0007873993	-0.0005414585	0.0048841235
+0	5	5.888453664	2.500000000	4.280000000	0.0007874100	0.0005413133	0.0048842237
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+0	4	4.639153664	4.642000000	4.280000000	-0.0007739181	-0.0007185694	0.0048533754
+0	5	5.888453664	2.500000000	4.280000000	0.0005837426	0.0008237521	0.0048258403
+0	6	5.888453664	2.500000000	2.500000000	0.0006020909	0.0011751187	-0.0043365825
+0	7	7.137657664	4.642000000	2.500000000	-0.0031247728	0.0004815924	-0.0037365897
+0	8	7.137657664	4.642000000	4.280000000	-0.0029345224	0.0016477569	0.0053973370
+0	9	8.027657664	3.383300000	3.390000000	-0.0006419017	-0.0067369368	0.0000675207
+1	0	3.389953664	3.129300000	3.390000000	0.0061875622	-0.0046508806	0.0002160902
+1	1	4.639153664	4.012700000	3.390000000	0.0038220738	0.0062094025	-0.0003913470
+1	2	5.888453664	3.129300000	3.390000000	-0.0023905382	-0.0071943365	-0.0003670454
+1	3	7.137657664	4.012700000	3.390000000	-0.0076244157	0.0043085520	-0.0016831537
+MeanForce:	0.00616301784513
+0	0	3.389953664	2.500000000	4.280000000	0.0032823699	-0.0016645606	0.0057152028
+0	1	3.389953664	2.500000000	2.500000000	0.0033813449	-0.0004513373	-0.0034042727
+0	2	2.500000000	3.758650838	3.390000000	0.0002531132	0.0072942683	0.0003441483
+0	3	4.639153664	4.642000000	2.500000000	-0.0009005294	-0.0010532287	-0.0044020790
+0	4	4.639153664	4.642000000	4.280000000	-0.0006898077	-0.0001041702	0.0055603588
+0	5	5.888453664	2.500000000	4.280000000	0.0005134916	0.0003764723	0.0050358425
+0	6	5.888453664	2.500000000	2.500000000	0.0007564258	0.0009654122	-0.0047077452
+0	7	7.137657664	4.642000000	2.500000000	-0.0030571709	0.0000914192	-0.0029831304
+0	8	7.137657664	4.642000000	4.280000000	-0.0031294748	0.0010183753	0.0051389908
+0	9	8.027657664	3.383300000	3.390000000	0.0004070796	-0.0076212679	0.0003671673
+1	0	3.389953664	3.129300000	3.390000000	0.0070845205	-0.0046499619	-0.0029852780
+1	1	4.639153664	4.012700000	3.390000000	0.0020528232	0.0068787074	-0.0009453053
+1	2	5.888453664	3.129300000	3.390000000	-0.0010531903	-0.0069720889	0.0003946357
+1	3	7.137657664	4.012700000	3.390000000	-0.0089009958	0.0058919608	-0.0031285356
+MeanForce:	0.00653644569747
+0	0	3.389953664	2.500000000	4.280000000	0.0031661856	-0.0010761081	0.0044639344
+0	1	3.389953664	2.500000000	2.500000000	0.0032097079	-0.0013457532	-0.0051908765
+0	2	2.500000000	3.758650838	3.390000000	0.0002235161	0.0070082143	-0.0001465368
+0	3	4.639153664	4.642000000	2.500000000	-0.0005754830	-0.0004815238	-0.0045333381
+0	4	4.639153664	4.642000000	4.280000000	-0.0007045991	-0.0001492729	0.0053223157
+0	5	5.888453664	2.500000000	4.280000000	0.0007165938	0.0014446670	0.0043748984
+0	6	5.888453664	2.500000000	2.500000000	0.0005146381	0.0017830172	-0.0039514116
+0	7	7.137657664	4.642000000	2.500000000	-0.0035071982	0.0011466182	-0.0049621643
+0	8	7.137657664	4.642000000	4.280000000	-0.0036122510	0.0008620438	0.0044264972
+0	9	8.027657664	3.383300000	3.390000000	-0.0005535616	-0.0072076524	-0.0001394895
+1	0	3.389953664	3.129300000	3.390000000	0.0081682595	-0.0034818700	0.0011739208
+1	1	4.639153664	4.012700000	3.390000000	0.0011576544	0.0051496549	-0.0012640623
+1	2	5.888453664	3.129300000	3.390000000	-0.0024145376	-0.0084508593	-0.0003132135
+1	3	7.137657664	4.012700000	3.390000000	-0.0057889250	0.0047988243	0.0007395261
+MeanForce:	0.00626863082643
+0	0	3.389953664	2.500000000	4.280000000	0.0032149595	-0.0008009247	0.0042205715
+0	1	3.389953664	2.500000000	2.500000000	0.0032639576	-0.0009212648	-0.0046032086
+0	2	2.500000000	3.758650838	3.390000000	-0.0001047706	0.0074868994	-0.0000810718
+0	3	4.639153664	4.642000000	2.500000000	-0.0006021492	-0.0007020005	-0.0045997657
+0	4	4.639153664	4.642000000	4.280000000	-0.0007254782	-0.0008030165	0.0045220817
+0	5	5.888453664	2.500000000	4.280000000	0.0006144379	0.0006702019	0.0047802658
+0	6	5.888453664	2.500000000	2.500000000	0.0005778518	0.0004373385	-0.0050642773
+0	7	7.137657664	4.642000000	2.500000000	-0.0034009308	0.0010032832	-0.0047284614
+0	8	7.137657664	4.642000000	4.280000000	-0.0028840183	0.0008676421	0.0044288868
+0	9	8.027657664	3.383300000	3.390000000	0.0010044627	-0.0080987720	0.0002456563
+1	0	3.389953664	3.129300000	3.390000000	0.0078558399	-0.0051191670	0.0006318164
+1	1	4.639153664	4.012700000	3.390000000	0.0022089241	0.0064506795	-0.0000501618
+1	2	5.888453664	3.129300000	3.390000000	-0.0007989859	-0.0054582964	-0.0000051796
+1	3	7.137657664	4.012700000	3.390000000	-0.0102241003	0.0049873972	0.0003028479
+MeanForce:	0.00645986666537
+0	0	3.389953664	2.500000000	4.280000000	0.0033112507	-0.0005797266	0.0040889407
+0	1	3.389953664	2.500000000	2.500000000	0.0033124961	-0.0003616519	-0.0041570358
+0	2	2.500000000	3.758650838	3.390000000	0.0002657447	0.0073696307	-0.0001997634
+0	3	4.639153664	4.642000000	2.500000000	-0.0005011606	-0.0005453809	-0.0049001046
+0	4	4.639153664	4.642000000	4.280000000	-0.0004057573	-0.0003905193	0.0054297134
+0	5	5.888453664	2.500000000	4.280000000	0.0006151349	0.0001766545	0.0048304843
+0	6	5.888453664	2.500000000	2.500000000	0.0005685664	-0.0006149029	-0.0063016591
+0	7	7.137657664	4.642000000	2.500000000	-0.0034165072	0.0005662506	-0.0044998926
+0	8	7.137657664	4.642000000	4.280000000	-0.0035485072	0.0004337527	0.0043527044
+0	9	8.027657664	3.383300000	3.390000000	-0.0013082774	-0.0063522893	-0.0000600217
+1	0	3.389953664	3.129300000	3.390000000	0.0072345347	-0.0059519936	0.0004974196
+1	1	4.639153664	4.012700000	3.390000000	0.0014124414	0.0058631005	-0.0010558349
+1	2	5.888453664	3.129300000	3.390000000	-0.0022726719	-0.0042940135	0.0019294090
+1	3	7.137657664	4.012700000	3.390000000	-0.0052672873	0.0046810890	0.0000456406
+MeanForce:	0.00608697693341
+0	0	3.389953664	2.500000000	4.280000000	0.0032868849	-0.0004531414	0.0042260101
+0	1	3.389953664	2.500000000	2.500000000	0.0034392809	-0.0001037572	-0.0038845992
+0	2	2.500000000	3.758650838	3.390000000	-0.0002258528	0.0077020300	0.0000067642
+0	3	4.639153664	4.642000000	2.500000000	-0.0007825918	-0.0009814661	-0.0036955253
+0	4	4.639153664	4.642000000	4.280000000	-0.0010310820	0.0001432558	0.0052809053
+0	5	5.888453664	2.500000000	4.280000000	0.0007489874	0.0010241108	0.0045246403
+0	6	5.888453664	2.500000000	2.500000000	0.0006259089	0.0008885259	-0.0045121586
+0	7	7.137657664	4.642000000	2.500000000	-0.0029719663	0.0009381055	-0.0049459085
+0	8	7.137657664	4.642000000	4.280000000	-0.0030094594	0.0006928953	0.0039017040
+0	9	8.027657664	3.383300000	3.390000000	0.0001184590	-0.0073134857	-0.0003704406
+1	0	3.389953664	3.129300000	3.390000000	0.0070228584	-0.0071230026	-0.0001420789
+1	1	4.639153664	4.012700000	3.390000000	0.0039760444	0.0066023186	-0.0016801422
+1	2	5.888453664	3.129300000	3.390000000	-0.0032660312	-0.0077876379	-0.0004860208
+1	3	7.137657664	4.012700000	3.390000000	-0.0079314403	0.0057712489	0.0017768501
+MeanForce:	0.00652560287197
+0	0	3.389953664	2.500000000	4.280000000	0.0032401377	-0.0012094341	0.0049285931
+0	1	3.389953664	2.500000000	2.500000000	0.0033975296	-0.0010852124	-0.0047435116
+0	2	2.500000000	3.758650838	3.390000000	-0.0000560968	0.0073368426	0.0000670462
+0	3	4.639153664	4.642000000	2.500000000	-0.0007746208	-0.0004250891	-0.0052306605
+0	4	4.639153664	4.642000000	4.280000000	-0.0007684879	-0.0011252244	0.0044492260
+0	5	5.888453664	2.500000000	4.280000000	0.0009063112	0.0006290082	0.0047786669
+0	6	5.888453664	2.500000000	2.500000000	0.0007174167	0.0017399499	-0.0035776688
+0	7	7.137657664	4.642000000	2.500000000	-0.0031521510	0.0011704932	-0.0048021733
+0	8	7.137657664	4.642000000	4.280000000	-0.0031126060	0.0007382941	0.0041568063
+0	9	8.027657664	3.383300000	3.390000000	-0.0011972153	-0.0062006706	0.0000162937
+1	0	3.389953664	3.129300000	3.390000000	0.0069845831	-0.0046598668	-0.0001203150
+1	1	4.639153664	4.012700000	3.390000000	0.0036733004	0.0063288290	0.0003981846
+1	2	5.888453664	3.129300000	3.390000000	-0.0037083245	-0.0070724942	-0.0009268218
+1	3	7.137657664	4.012700000	3.390000000	-0.0061497763	0.0038345745	0.0006063341
+MeanForce:	0.00618988307443
+0	0	3.389953664	2.500000000	4.280000000	0.0031971992	-0.0013634544	0.0053403777
+0	1	3.389953664	2.500000000	2.500000000	0.0034768577	-0.0001257038	-0.0036643223
+0	2	2.500000000	3.758650838	3.390000000	0.0002788116	0.0068165655	0.0000924790
+0	3	4.639153664	4.642000000	2.500000000	-0.0010306731	-0.0007553846	-0.0047514521
+0	4	4.639153664	4.642000000	4.280000000	-0.0010882080	-0.0012487660	0.0043483110
+0	5	5.888453664	2.500000000	4.280000000	0.0005252912	0.0007449453	0.0047338485
+0	6	5.888453664	2.500000000	2.500000000	0.0007689384	0.0002273839	-0.0055849540
+0	7	7.137657664	4.642000000	2.500000000	-0.0032997255	0.0012572614	-0.0047000124
+0	8	7.137657664	4.642000000	4.280000000	-0.0035075449	0.0011583167	0.0048170587
+0	9	8.027657664	3.383300000	3.390000000	-0.0003896305	-0.0071045439	0.0000291467
+1	0	3.389953664	3.129300000	3.390000000	0.0068682418	-0.0042938739	-0.0015350583
+1	1	4.639153664	4.012700000	3.390000000	0.0039010105	0.0061259663	0.0001288995
+1	2	5.888453664	3.129300000	3.390000000	-0.0031558841	-0.0056109814	0.0011904151
+1	3	7.137657664	4.012700000	3.390000000	-0.0065446843	0.0041722689	-0.0004447371
+MeanForce:	0.00622694481701
+0	0	3.389953664	2.500000000	4.280000000	0.0031167585	-0.0013732195	0.0049849662
+0	1	3.389953664	2.500000000	2.500000000	0.0034303883	-0.0016724712	-0.0050545915
+0	2	2.500000000	3.758650838	3.390000000	0.0005711832	0.0066869263	0.0002980551
+0	3	4.639153664	4.642000000	2.500000000	-0.0007571394	-0.0005455926	-0.0048325208
+0	4	4.639153664	4.642000000	4.280000000	-0.0006067273	-0.0004809104	0.0048422144
+0	5	5.888453664	2.500000000	4.280000000	0.0007375864	0.0010818045	0.0042050326
+0	6	5.888453664	2.500000000	2.500000000	0.0008465457	-0.0001863379	-0.0059020336
+0	7	7.137657664	4.642000000	2.500000000	-0.0034830013	0.0007665935	-0.0042925072
+0	8	7.137657664	4.642000000	4.280000000	-0.0030389459	0.0009022974	0.0045723115
+0	9	8.027657664	3.383300000	3.390000000	-0.0002741681	-0.0069859062	0.0002479367
+1	0	3.389953664	3.129300000	3.390000000	0.0071698695	-0.0026955252	-0.0003245823
+1	1	4.639153664	4.012700000	3.390000000	0.0026953121	0.0051413855	0.0001386593
+1	2	5.888453664	3.129300000	3.390000000	-0.0040604274	-0.0057054058	0.0015354891
+1	3	7.137657664	4.012700000	3.390000000	-0.0063472343	0.0050663615	-0.0004184296
+MeanForce:	0.00615704169429
+0	0	3.389953664	2.500000000	4.280000000	0.0032986694	-0.0003624807	0.0035647402
+0	1	3.389953664	2.500000000	2.500000000	0.0031693388	-0.0008962961	-0.0046287543
+0	2	2.500000000	3.758650838	3.390000000	-0.0001894099	0.0076389319	-0.0002355382
+0	3	4.639153664	4.642000000	2.500000000	-0.0007586230	0.0001467888	-0.0058625401
+0	4	4.639153664	4.642000000	4.280000000	-0.0008765891	-0.0002499256	0.0053042321
+0	5	5.888453664	2.500000000	4.280000000	0.0006393237	0.0011330837	0.0042980502
+0	6	5.888453664	2.500000000	2.500000000	0.0007733592	0.0009730955	-0.0044597997
+0	7	7.137657664	4.642000000	2.500000000	-0.0033497444	0.0000459407	-0.0025834500
+0	8	7.137657664	4.642000000	4.280000000	-0.0032677593	0.0014100948	0.0047717892
+0	9	8.027657664	3.383300000	3.390000000	-0.0003886487	-0.0074154297	0.0001906996
+1	0	3.389953664	3.129300000	3.390000000	0.0076526319	-0.0062884154	0.0014088894
+1	1	4.639153664	4.012700000	3.390000000	0.0033434873	0.0058481311	0.0005662376
+1	2	5.888453664	3.129300000	3.390000000	-0.0040184105	-0.0085400650	0.0001392199
+1	3	7.137657664	4.012700000	3.390000000	-0.0060276252	0.0065565460	-0.0024737758
+MeanForce:	0.00654790616046
+0	0	3.389953664	2.500000000	4.280000000	0.0031726567	-0.0020317372	0.0053482270
+0	1	3.389953664	2.500000000	2.500000000	0.0034981815	-0.0010483683	-0.0046462985
+0	2	2.500000000	3.758650838	3.390000000	-0.0003434768	0.0075183220	-0.0001395478
+0	3	4.639153664	4.642000000	2.500000000	-0.0008940131	-0.0006863538	-0.0045994365
+0	4	4.639153664	4.642000000	4.280000000	-0.0008113220	-0.0004145734	0.0051939302
+0	5	5.888453664	2.500000000	4.280000000	0.0009272960	0.0003592903	0.0049447913
+0	6	5.888453664	2.500000000	2.500000000	0.0007633225	0.0004526717	-0.0050217886
+0	7	7.137657664	4.642000000	2.500000000	-0.0033608760	0.0010335117	-0.0045127309
+0	8	7.137657664	4.642000000	4.280000000	-0.0032570886	0.0012454516	0.0049420839
+0	9	8.027657664	3.383300000	3.390000000	-0.0007992728	-0.0066537165	0.0001101974
+1	0	3.389953664	3.129300000	3.390000000	0.0073240902	-0.0039654496	-0.0001558220
+1	1	4.639153664	4.012700000	3.390000000	0.0038603688	0.0058615291	-0.0012675527
+1	2	5.888453664	3.129300000	3.390000000	-0.0036748686	-0.0054185436	0.0003656006
+1	3	7.137657664	4.012700000	3.390000000	-0.0064049980	0.0037479661	-0.0005616535
+MeanForce:	0.00629034863179
+0	0	3.389953664	2.500000000	4.280000000	0.0032186370	-0.0002086228	0.0028009694
+0	1	3.389953664	2.500000000	2.500000000	0.0032601252	-0.0017181281	-0.0054694043
+0	2	2.500000000	3.758650838	3.390000000	0.0006808044	0.0067164184	-0.0002266269
+0	3	4.639153664	4.642000000	2.500000000	-0.0005972645	-0.0005438113	-0.0052018044
+0	4	4.639153664	4.642000000	4.280000000	-0.0012786161	-0.0011796907	0.0044923911
+0	5	5.888453664	2.500000000	4.280000000	0.0006959360	0.0002262704	0.0051251006
+0	6	5.888453664	2.500000000	2.500000000	0.0007128355	0.0003470930	-0.0049522669
+0	7	7.137657664	4.642000000	2.500000000	-0.0033655290	0.0005119655	-0.0040032882
+0	8	7.137657664	4.642000000	4.280000000	-0.0031625537	0.0010191407	0.0047152800
+0	9	8.027657664	3.383300000	3.390000000	-0.0000976062	-0.0071597510	0.0000763446
+1	0	3.389953664	3.129300000	3.390000000	0.0068366281	-0.0039276743	0.0034064871
+1	1	4.639153664	4.012700000	3.390000000	0.0032285357	0.0062065011	0.0003434370
+1	2	5.888453664	3.129300000	3.390000000	-0.0027329035	-0.0052363728	-0.0003852812
+1	3	7.137657664	4.012700000	3.390000000	-0.0073990289	0.0049466620	-0.0007213377
+MeanForce:	0.00618013173607
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment21/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	291.68	5.60	1.51	0.00	0.08	0.01	1.42	1.40	1.40	0.00	0.02	4.10	0.01	0.02	0.02	3.98	0.00	3.97	3.97	0.00	0.00	0.01	0.00	0.00	
+Wall	301.56	5.68	1.56	0.00	0.08	0.01	1.47	1.45	1.45	0.00	0.02	4.12	0.00	0.02	0.02	4.00	0.00	3.99	3.99	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragmentForces-Factors.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragmentForces-Factors.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragmentForces-Factors.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,22 @@
+0	1	-1	-1	16	
+-1	2	3	-1	17	
+4	5	-1	-1	18	
+-1	6	7	-1	19	
+-1	8	9	-1	20	
+-1	11	12	10	21	
+14	15	13	-1	22	
+0	1	-1	2	3	-1	16	17	
+0	1	-1	4	5	-1	16	18	
+-1	2	3	6	7	-1	17	19	
+4	5	-1	8	9	-1	18	20	
+-1	6	7	11	12	10	19	21	
+-1	8	9	14	15	13	20	22	
+0	1	2	3	-1	4	5	-1	16	17	18	
+0	1	-1	2	3	6	7	-1	16	17	19	
+0	1	-1	4	5	8	9	-1	16	18	20	
+-1	2	3	6	7	11	12	10	17	19	21	
+4	5	-1	8	9	14	15	13	18	20	22	
+0	1	2	3	4	5	-1	6	7	-1	16	17	18	19	
+0	1	2	3	-1	4	5	8	9	-1	16	17	18	20	
+0	1	-1	2	3	6	7	11	12	10	16	17	19	21	
+0	1	-1	4	5	8	9	14	15	13	16	18	20	22	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragmentKeySets.dat
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragmentKeySets.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragmentKeySets.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,22 @@
+16
+17
+18
+19
+20
+21
+22
+16	17
+16	18
+17	19
+18	20
+19	21
+20	22
+16	17	18
+16	17	19
+16	18	20
+17	19	21
+18	20	22
+16	17	18	19
+16	17	18	20
+16	17	19	21
+16	18	20	22
Index: tests/Fragmentations/Analyzing/heptan/pre/pcp.Order1.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/pcp.Order1.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/pcp.Order1.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.798372e+02	
Index: tests/Fragmentations/Analyzing/heptan/pre/pcp.Order1.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/pcp.Order1.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/pcp.Order1.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,24 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	3.389954e+00	2.500000e+00	4.280000e+00	0.000000e+00	-2.943272e-03	4.165894e-03	
+0.000000e+00	1.000000e+00	3.389954e+00	2.500000e+00	2.500000e+00	0.000000e+00	-2.943272e-03	-4.165894e-03	
+0.000000e+00	2.000000e+00	3.389977e+00	3.758651e+00	4.280000e+00	-1.218400e-06	2.942377e-03	4.166006e-03	
+0.000000e+00	3.000000e+00	3.389977e+00	3.758651e+00	2.500000e+00	-1.218400e-06	2.942377e-03	-4.166006e-03	
+0.000000e+00	4.000000e+00	3.389954e+00	3.758651e+00	2.500000e+00	1.218400e-06	2.942377e-03	-4.166006e-03	
+0.000000e+00	5.000000e+00	3.389954e+00	3.758651e+00	4.280000e+00	1.218400e-06	2.942377e-03	4.166006e-03	
+0.000000e+00	6.000000e+00	3.389954e+00	2.500000e+00	2.500000e+00	1.218400e-06	-2.942377e-03	-4.166006e-03	
+0.000000e+00	7.000000e+00	3.389954e+00	2.500000e+00	4.280000e+00	1.218400e-06	-2.942377e-03	4.166006e-03	
+0.000000e+00	8.000000e+00	3.389977e+00	2.500000e+00	4.280000e+00	-1.169700e-06	-2.942341e-03	4.166011e-03	
+0.000000e+00	9.000000e+00	3.389977e+00	2.500000e+00	2.500000e+00	-1.169700e-06	-2.942341e-03	-4.166011e-03	
+0.000000e+00	1.000000e+01	2.500000e+00	2.500000e+00	3.390000e+00	-4.189206e-03	-2.973812e-03	0.000000e+00	
+0.000000e+00	1.100000e+01	3.390000e+00	3.758700e+00	4.280000e+00	1.582000e-06	2.944379e-03	4.165827e-03	
+0.000000e+00	1.200000e+01	3.390000e+00	3.758700e+00	2.500000e+00	1.582000e-06	2.944379e-03	-4.165827e-03	
+0.000000e+00	1.300000e+01	4.279955e+00	2.500000e+00	3.390000e+00	4.189300e-03	-2.973736e-03	0.000000e+00	
+0.000000e+00	1.400000e+01	3.389955e+00	3.758700e+00	2.500000e+00	-1.630700e-06	2.944343e-03	-4.165832e-03	
+0.000000e+00	1.500000e+01	3.389955e+00	3.758700e+00	4.280000e+00	-1.630700e-06	2.944343e-03	4.165832e-03	
+1.000000e+00	0.000000e+00	3.389954e+00	3.129300e+00	3.390000e+00	-4.000000e-10	-6.461500e-06	0.000000e+00	
+1.000000e+00	1.000000e+00	3.389977e+00	3.129351e+00	3.390000e+00	2.666300e-06	2.691600e-06	0.000000e+00	
+1.000000e+00	2.000000e+00	3.389954e+00	3.129351e+00	3.390000e+00	-2.666300e-06	2.691600e-06	0.000000e+00	
+1.000000e+00	3.000000e+00	3.389954e+00	3.129300e+00	3.390000e+00	-2.666100e-06	-2.691900e-06	0.000000e+00	
+1.000000e+00	4.000000e+00	3.389977e+00	3.129300e+00	3.390000e+00	2.559100e-06	-2.541200e-06	0.000000e+00	
+1.000000e+00	5.000000e+00	3.390000e+00	3.129400e+00	3.390000e+00	3.253190e-05	3.130780e-05	0.000000e+00	
+1.000000e+00	6.000000e+00	3.389955e+00	3.129400e+00	3.390000e+00	-3.242490e-05	3.115700e-05	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/pcp.Order2.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/pcp.Order2.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/pcp.Order2.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.728742e+02	
Index: tests/Fragmentations/Analyzing/heptan/pre/pcp.Order2.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/pcp.Order2.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/pcp.Order2.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,24 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	4.639177e+00	2.500000e+00	4.280000e+00	0.000000e+00	1.466080e-03	5.936564e-03	
+0.000000e+00	1.000000e+00	4.639177e+00	2.500000e+00	2.500000e+00	0.000000e+00	1.466080e-03	-5.936564e-03	
+0.000000e+00	2.000000e+00	4.639254e+00	5.525349e+00	4.280000e+00	9.401000e-07	-1.465074e-03	5.936540e-03	
+0.000000e+00	3.000000e+00	4.639254e+00	5.525349e+00	2.500000e+00	9.401000e-07	-1.465074e-03	-5.936540e-03	
+0.000000e+00	4.000000e+00	4.639154e+00	5.525349e+00	2.500000e+00	-9.352000e-07	-1.465078e-03	-5.936541e-03	
+0.000000e+00	5.000000e+00	4.639154e+00	5.525349e+00	4.280000e+00	-9.352000e-07	-1.465078e-03	5.936541e-03	
+0.000000e+00	6.000000e+00	4.639200e+00	2.500000e+00	2.500000e+00	-9.525000e-07	1.464980e-03	-5.936628e-03	
+0.000000e+00	7.000000e+00	4.639200e+00	2.500000e+00	4.280000e+00	-9.525000e-07	1.464980e-03	5.936628e-03	
+0.000000e+00	8.000000e+00	4.639254e+00	2.500000e+00	4.280000e+00	9.149000e-07	1.464947e-03	5.936630e-03	
+0.000000e+00	9.000000e+00	4.639254e+00	2.500000e+00	2.500000e+00	9.149000e-07	1.464947e-03	-5.936630e-03	
+0.000000e+00	1.000000e+01	2.500000e+00	3.383300e+00	3.390000e+00	-1.069336e-03	-6.432617e-03	0.000000e+00	
+0.000000e+00	1.100000e+01	3.390000e+00	4.642000e+00	4.280000e+00	4.004305e-03	7.397156e-04	5.051196e-03	
+0.000000e+00	1.200000e+01	3.390000e+00	4.642000e+00	2.500000e+00	4.004305e-03	7.397156e-04	-5.051196e-03	
+0.000000e+00	1.300000e+01	5.529181e+00	3.383300e+00	3.390000e+00	1.069573e-03	-6.432412e-03	0.000000e+00	
+0.000000e+00	1.400000e+01	4.639181e+00	4.642000e+00	2.500000e+00	-4.004268e-03	7.397473e-04	-5.051197e-03	
+0.000000e+00	1.500000e+01	4.639181e+00	4.642000e+00	4.280000e+00	-4.004268e-03	7.397473e-04	5.051197e-03	
+1.000000e+00	0.000000e+00	4.639177e+00	3.129300e+00	3.390000e+00	4.000000e-10	4.495463e-03	0.000000e+00	
+1.000000e+00	1.000000e+00	4.639254e+00	4.896049e+00	3.390000e+00	3.598460e-05	-4.478533e-03	0.000000e+00	
+1.000000e+00	2.000000e+00	4.639154e+00	4.896049e+00	3.390000e+00	-3.609910e-05	-4.478603e-03	0.000000e+00	
+1.000000e+00	3.000000e+00	4.639200e+00	3.129300e+00	3.390000e+00	-3.563530e-05	4.478863e-03	0.000000e+00	
+1.000000e+00	4.000000e+00	4.639254e+00	3.129300e+00	3.390000e+00	3.419620e-05	4.478327e-03	0.000000e+00	
+1.000000e+00	5.000000e+00	3.390000e+00	4.012700e+00	3.390000e+00	3.227208e-03	-2.219444e-03	0.000000e+00	
+1.000000e+00	6.000000e+00	4.639181e+00	4.012700e+00	3.390000e+00	-3.225752e-03	-2.218898e-03	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/pcp.Order3.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/pcp.Order3.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/pcp.Order3.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.728876e+02	
Index: tests/Fragmentations/Analyzing/heptan/pre/pcp.Order3.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/pcp.Order3.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/pcp.Order3.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,24 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	5.888454e+00	2.500000e+00	4.280000e+00	7.000000e-10	4.157665e-04	4.253329e-03	
+0.000000e+00	1.000000e+00	5.888454e+00	2.500000e+00	2.500000e+00	7.000000e-10	4.157665e-04	-4.253329e-03	
+0.000000e+00	2.000000e+00	5.888500e+00	4.642000e+00	4.280000e+00	9.941000e-07	-4.148836e-04	4.253128e-03	
+0.000000e+00	3.000000e+00	5.888500e+00	4.642000e+00	2.500000e+00	9.941000e-07	-4.148836e-04	-4.253128e-03	
+0.000000e+00	4.000000e+00	5.888377e+00	4.642000e+00	2.500000e+00	-9.814000e-07	-4.148913e-04	-4.253132e-03	
+0.000000e+00	5.000000e+00	5.888377e+00	4.642000e+00	4.280000e+00	-9.814000e-07	-4.148913e-04	4.253132e-03	
+0.000000e+00	6.000000e+00	4.639200e+00	2.500000e+00	2.500000e+00	-8.611399e-04	5.642686e-04	-4.815024e-03	
+0.000000e+00	7.000000e+00	4.639200e+00	2.500000e+00	4.280000e+00	-8.611399e-04	5.642686e-04	4.815024e-03	
+0.000000e+00	8.000000e+00	5.888454e+00	2.500000e+00	4.280000e+00	8.611014e-04	5.642407e-04	4.815030e-03	
+0.000000e+00	9.000000e+00	5.888454e+00	2.500000e+00	2.500000e+00	8.611014e-04	5.642407e-04	-4.815030e-03	
+0.000000e+00	1.000000e+01	2.500000e+00	3.383300e+00	3.390000e+00	9.046200e-05	-6.874147e-03	0.000000e+00	
+0.000000e+00	1.100000e+01	3.390000e+00	4.642000e+00	4.280000e+00	3.144378e-03	8.890690e-04	4.489447e-03	
+0.000000e+00	1.200000e+01	3.390000e+00	4.642000e+00	2.500000e+00	3.144378e-03	8.890690e-04	-4.489447e-03	
+0.000000e+00	1.300000e+01	6.778458e+00	3.383300e+00	3.390000e+00	-9.022330e-05	-6.873950e-03	0.000000e+00	
+0.000000e+00	1.400000e+01	5.888458e+00	4.642000e+00	2.500000e+00	-3.144339e-03	8.890936e-04	-4.489443e-03	
+0.000000e+00	1.500000e+01	5.888458e+00	4.642000e+00	4.280000e+00	-3.144339e-03	8.890936e-04	4.489443e-03	
+1.000000e+00	0.000000e+00	5.888454e+00	3.129300e+00	3.390000e+00	-1.870000e-08	-1.176910e-02	0.000000e+00	
+1.000000e+00	1.000000e+00	5.888500e+00	4.012700e+00	3.390000e+00	3.676700e-05	1.179070e-02	0.000000e+00	
+1.000000e+00	2.000000e+00	5.888377e+00	4.012700e+00	3.390000e+00	-3.708020e-05	1.179048e-02	0.000000e+00	
+1.000000e+00	3.000000e+00	4.639200e+00	3.129300e+00	3.390000e+00	2.607450e-03	-5.545931e-03	0.000000e+00	
+1.000000e+00	4.000000e+00	5.888454e+00	3.129300e+00	3.390000e+00	-2.608874e-03	-5.546429e-03	0.000000e+00	
+1.000000e+00	5.000000e+00	3.390000e+00	4.012700e+00	3.390000e+00	5.866286e-03	4.021808e-03	0.000000e+00	
+1.000000e+00	6.000000e+00	5.888458e+00	4.012700e+00	3.390000e+00	-5.864766e-03	4.022310e-03	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/pcp.Order4.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/pcp.Order4.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/pcp.Order4.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.728851e+02	
Index: tests/Fragmentations/Analyzing/heptan/pre/pcp.Order4.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/pcp.Order4.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/pcp.Order4.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,24 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	7.137700e+00	2.500000e+00	4.280000e+00	1.300000e-09	2.154601e-04	4.466759e-03	
+0.000000e+00	1.000000e+00	7.137700e+00	2.500000e+00	2.500000e+00	1.300000e-09	2.154601e-04	-4.466759e-03	
+0.000000e+00	2.000000e+00	5.888500e+00	4.642000e+00	4.280000e+00	1.192967e-04	-2.918528e-04	4.429048e-03	
+0.000000e+00	3.000000e+00	5.888500e+00	4.642000e+00	2.500000e+00	1.192967e-04	-2.918528e-04	-4.429048e-03	
+0.000000e+00	4.000000e+00	7.137654e+00	4.642000e+00	2.500000e+00	-1.192850e-04	-2.918607e-04	-4.429052e-03	
+0.000000e+00	5.000000e+00	7.137654e+00	4.642000e+00	4.280000e+00	-1.192850e-04	-2.918607e-04	4.429052e-03	
+0.000000e+00	6.000000e+00	4.639200e+00	2.500000e+00	2.500000e+00	-6.691878e-04	4.641376e-04	-4.921723e-03	
+0.000000e+00	7.000000e+00	4.639200e+00	2.500000e+00	4.280000e+00	-6.691878e-04	4.641376e-04	4.921723e-03	
+0.000000e+00	8.000000e+00	7.137677e+00	2.500000e+00	4.280000e+00	6.691505e-04	4.641111e-04	4.921728e-03	
+0.000000e+00	9.000000e+00	7.137677e+00	2.500000e+00	2.500000e+00	6.691505e-04	4.641111e-04	-4.921728e-03	
+0.000000e+00	1.000000e+01	2.500000e+00	3.383300e+00	3.390000e+00	3.120073e-04	-7.004284e-03	0.000000e+00	
+0.000000e+00	1.100000e+01	3.390000e+00	4.642000e+00	4.280000e+00	3.262578e-03	9.662806e-04	4.526925e-03	
+0.000000e+00	1.200000e+01	3.390000e+00	4.642000e+00	2.500000e+00	3.262578e-03	9.662806e-04	-4.526925e-03	
+0.000000e+00	1.300000e+01	8.027658e+00	3.383300e+00	3.390000e+00	-3.117682e-04	-7.004087e-03	0.000000e+00	
+0.000000e+00	1.400000e+01	7.137658e+00	4.642000e+00	2.500000e+00	-3.262538e-03	9.663047e-04	-4.526921e-03	
+0.000000e+00	1.500000e+01	7.137658e+00	4.642000e+00	4.280000e+00	-3.262538e-03	9.663047e-04	4.526921e-03	
+1.000000e+00	0.000000e+00	7.137700e+00	3.129300e+00	3.390000e+00	-4.320000e-08	-1.333015e-02	0.000000e+00	
+1.000000e+00	1.000000e+00	5.888500e+00	4.012700e+00	3.390000e+00	1.211890e-03	1.287359e-02	0.000000e+00	
+1.000000e+00	2.000000e+00	7.137654e+00	4.012700e+00	3.390000e+00	-1.212207e-03	1.287337e-02	0.000000e+00	
+1.000000e+00	3.000000e+00	4.639200e+00	3.129300e+00	3.390000e+00	4.442856e-03	-6.326401e-03	0.000000e+00	
+1.000000e+00	4.000000e+00	7.137677e+00	3.129300e+00	3.390000e+00	-4.444276e-03	-6.326892e-03	0.000000e+00	
+1.000000e+00	5.000000e+00	3.390000e+00	4.012700e+00	3.390000e+00	7.041872e-03	4.499316e-03	0.000000e+00	
+1.000000e+00	6.000000e+00	7.137658e+00	4.012700e+00	3.390000e+00	-7.040351e-03	4.499820e-03	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-271.2015285019
Index: tests/Fragmentations/Analyzing/heptan/pre/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.728851e+02	
Index: tests/Fragmentations/Analyzing/heptan/pre/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,24 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	7.137700e+00	2.500000e+00	4.280000e+00	1.300000e-09	2.154601e-04	4.466759e-03	
+0.000000e+00	1.000000e+00	7.137700e+00	2.500000e+00	2.500000e+00	1.300000e-09	2.154601e-04	-4.466759e-03	
+0.000000e+00	2.000000e+00	5.888500e+00	4.642000e+00	4.280000e+00	1.192967e-04	-2.918528e-04	4.429048e-03	
+0.000000e+00	3.000000e+00	5.888500e+00	4.642000e+00	2.500000e+00	1.192967e-04	-2.918528e-04	-4.429048e-03	
+0.000000e+00	4.000000e+00	7.137654e+00	4.642000e+00	2.500000e+00	-1.192850e-04	-2.918607e-04	-4.429052e-03	
+0.000000e+00	5.000000e+00	7.137654e+00	4.642000e+00	4.280000e+00	-1.192850e-04	-2.918607e-04	4.429052e-03	
+0.000000e+00	6.000000e+00	4.639200e+00	2.500000e+00	2.500000e+00	-6.691878e-04	4.641376e-04	-4.921723e-03	
+0.000000e+00	7.000000e+00	4.639200e+00	2.500000e+00	4.280000e+00	-6.691878e-04	4.641376e-04	4.921723e-03	
+0.000000e+00	8.000000e+00	7.137677e+00	2.500000e+00	4.280000e+00	6.691505e-04	4.641111e-04	4.921728e-03	
+0.000000e+00	9.000000e+00	7.137677e+00	2.500000e+00	2.500000e+00	6.691505e-04	4.641111e-04	-4.921728e-03	
+0.000000e+00	1.000000e+01	2.500000e+00	3.383300e+00	3.390000e+00	3.120073e-04	-7.004284e-03	0.000000e+00	
+0.000000e+00	1.100000e+01	3.390000e+00	4.642000e+00	4.280000e+00	3.262578e-03	9.662806e-04	4.526925e-03	
+0.000000e+00	1.200000e+01	3.390000e+00	4.642000e+00	2.500000e+00	3.262578e-03	9.662806e-04	-4.526925e-03	
+0.000000e+00	1.300000e+01	8.027658e+00	3.383300e+00	3.390000e+00	-3.117682e-04	-7.004087e-03	0.000000e+00	
+0.000000e+00	1.400000e+01	7.137658e+00	4.642000e+00	2.500000e+00	-3.262538e-03	9.663047e-04	-4.526921e-03	
+0.000000e+00	1.500000e+01	7.137658e+00	4.642000e+00	4.280000e+00	-3.262538e-03	9.663047e-04	4.526921e-03	
+1.000000e+00	0.000000e+00	7.137700e+00	3.129300e+00	3.390000e+00	-4.320000e-08	-1.333015e-02	0.000000e+00	
+1.000000e+00	1.000000e+00	5.888500e+00	4.012700e+00	3.390000e+00	1.211890e-03	1.287359e-02	0.000000e+00	
+1.000000e+00	2.000000e+00	7.137654e+00	4.012700e+00	3.390000e+00	-1.212207e-03	1.287337e-02	0.000000e+00	
+1.000000e+00	3.000000e+00	4.639200e+00	3.129300e+00	3.390000e+00	4.442856e-03	-6.326401e-03	0.000000e+00	
+1.000000e+00	4.000000e+00	7.137677e+00	3.129300e+00	3.390000e+00	-4.444276e-03	-6.326892e-03	0.000000e+00	
+1.000000e+00	5.000000e+00	3.390000e+00	4.012700e+00	3.390000e+00	7.041872e-03	4.499316e-03	0.000000e+00	
+1.000000e+00	6.000000e+00	7.137658e+00	4.012700e+00	3.390000e+00	-7.040351e-03	4.499820e-03	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,25 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	-0.000000727	-1.220059091	0.930454545	0.0000000013	0.0015611561	0.0044968469
+0	1	-0.000000727	-1.220059091	-0.849545455	0.0000000013	0.0015611561	-0.0044968469
+0	2	-1.249200727	0.921940909	0.930454545	0.0000678027	-0.0015968004	0.0044637298
+0	3	-1.249200727	0.921940909	-0.849545455	0.0000678027	-0.0015968004	-0.0044637298
+0	4	1.249199273	0.921940909	-0.849545455	-0.0000677892	-0.0015968129	-0.0044637254
+0	5	1.249199273	0.921940909	0.930454545	-0.0000677892	-0.0015968129	0.0044637254
+0	6	-2.498500727	-1.220059091	-0.849545455	-0.0002768667	0.0019316972	-0.0043388468
+0	7	-2.498500727	-1.220059091	0.930454545	-0.0002768667	0.0019316972	0.0043388468
+0	8	2.498499273	-1.220059091	0.930454545	0.0002768536	0.0019316981	0.0043388243
+0	9	2.498499273	-1.220059091	-0.849545455	0.0002768536	0.0019316981	-0.0043388243
+0	10	-4.637700727	-0.336759091	0.040454545	0.0004608382	-0.0069084446	0.0000000000
+0	11	-3.747700727	0.921940909	0.930454545	0.0038090107	0.0006760498	0.0047640436
+0	12	-3.747700727	0.921940909	-0.849545455	0.0038090107	0.0006760498	-0.0047640436
+0	13	4.637703273	-0.336759091	0.040454545	-0.0004606365	-0.0069082122	0.0000000000
+0	14	3.747703273	0.921940909	-0.849545455	-0.0038089981	0.0006760474	-0.0047640216
+0	15	3.747703273	0.921940909	0.930454545	-0.0038089981	0.0006760474	0.0047640216
+1	0	-0.000000727	-0.590759091	0.040454545	-0.0000000364	-0.0103119153	0.0000000000
+1	1	-1.249200727	0.292640909	0.040454545	0.0007378399	0.0101409939	-0.0000000000
+1	2	1.249199273	0.292640909	0.040454545	-0.0007381565	0.0101407804	0.0000000000
+1	3	-2.498500727	-0.590759091	0.040454545	0.0069075998	-0.0059620704	-0.0000000000
+1	4	2.498499273	-0.590759091	0.040454545	-0.0069097341	-0.0059630187	-0.0000000000
+1	5	-3.747700727	0.292640909	0.040454545	0.0082832938	0.0043024456	0.0000000000
+1	6	3.747703273	0.292640909	0.040454545	-0.0082810366	0.0043033709	-0.0000000000
+MeanForce:	0.00667285203887
Index: tests/Fragmentations/Analyzing/heptan/pre/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/pre/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	12.37	12.34	5.80	0.00	0.25	0.02	5.52	5.42	5.42	0.00	0.10	6.55	0.00	0.02	0.01	6.42	0.00	6.42	6.42	0.00	0.00	0.00	0.00	0.00	
+Wall	12.57	12.55	5.83	0.00	0.25	0.02	5.56	5.44	5.44	0.00	0.12	6.71	0.00	0.02	0.01	6.57	0.00	6.56	6.56	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Analyzing/heptan/testsuite-analyzing-heptan.at
===================================================================
--- tests/Fragmentations/Analyzing/heptan/testsuite-analyzing-heptan.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Analyzing/heptan/testsuite-analyzing-heptan.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,20 @@
+### heptan
+
+AT_SETUP([Analyzing - heptan])
+AT_KEYWORDS([fragmentation analyzing])
+
+MOL=heptan
+NoFragments=22
+MaxOrder=4
+digits=2
+
+# copy initial files
+AT_CHECK([/bin/cp -rf ${abs_top_srcdir}/tests/Fragmentations/Analyzing/${MOL}/pre/* .], 0)
+
+# analyzing fragments
+AT_CHECK([mkdir plots], 0, [ignore], [ignore])
+AT_CHECK([../../analyzer ./ pcp plots/], 0, [stdout], [stderr])
+AT_CHECK([diff -I '#.*' -r plots/ ${abs_top_srcdir}/tests/Fragmentations/Analyzing/${MOL}/post/plots/], 0, [ignore], [ignore])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/pre/1_2-dimethoxyethane.xyz
===================================================================
--- tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/pre/1_2-dimethoxyethane.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/pre/1_2-dimethoxyethane.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,18 @@
+16
+NCI NSC 60542 2,5-Dioxahexane
+C    0.7375   -0.7635   -0.2032
+C   -0.7375   -0.7635    0.2032
+O    1.3757    0.4033    0.3196
+O   -1.3757    0.4033   -0.3196
+C    2.7430    0.3456   -0.0917
+C   -2.7430    0.3456    0.0917
+H    1.2243   -1.6534    0.1956
+H    0.8147   -0.7635   -1.2905
+H   -1.2243   -1.6534   -0.1956
+H   -0.8147   -0.7635    1.2905
+H    3.2732    1.2200    0.2858
+H    3.2041   -0.5585    0.3057
+H    2.7946    0.3315   -1.1804
+H   -3.2732    1.2200   -0.2858
+H   -3.2041   -0.5585   -0.3057
+H   -2.7946    0.3315    1.1804
Index: tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at
===================================================================
--- tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### 1_2-dimethoxyethane - order 1
+
+AT_SETUP([Fragmentations - 1_2-dimethoxyethane order 1])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=1_2-dimethoxyethane
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=6
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at
===================================================================
--- tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### 1_2-dimethoxyethane - order 2
+
+AT_SETUP([Fragmentations - 1_2-dimethoxyethane order 2])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=1_2-dimethoxyethane
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=11
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at
===================================================================
--- tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### 1_2-dimethoxyethane - order 3
+
+AT_SETUP([Fragmentations - 1_2-dimethoxyethane order 3])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=1_2-dimethoxyethane
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=15
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at
===================================================================
--- tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### 1_2-dimethoxyethane - order 4
+
+AT_SETUP([Fragmentations - 1_2-dimethoxyethane order 4])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=1_2-dimethoxyethane
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=18
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/pre/1_2-dimethylbenzene.xyz
===================================================================
--- tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/pre/1_2-dimethylbenzene.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/pre/1_2-dimethylbenzene.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,20 @@
+18
+NCI NSC 60920 3, 4-Xylene
+C    1.8161   -1.4446    0.0014
+C    0.5110   -0.6911    0.0019
+C    0.5110    0.6911    0.0003
+C   -0.6863   -1.3823   -0.0018
+C    1.8161    1.4446   -0.0020
+C   -0.6863    1.3824    0.0003
+C   -1.8832   -0.6913   -0.0014
+C   -1.8832    0.6913    0.0023
+H    2.1318   -1.6250    1.0290
+H    1.6853   -2.3976   -0.5112
+H    2.5753   -0.8561   -0.5138
+H   -0.6863   -2.4623   -0.0054
+H    2.1297    1.6250   -1.0302
+H    1.6864    2.3976    0.5109
+H    2.5763    0.8561    0.5118
+H   -0.6863    2.4624   -0.0010
+H   -2.8186   -1.2313   -0.0047
+H   -2.8186    1.2313    0.0027
Index: tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at
===================================================================
--- tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### 1_2-dimethylbenzene - order 1
+
+AT_SETUP([Fragmentations - 1_2-dimethylbenzene order 1])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=1_2-dimethylbenzene
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=8
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at
===================================================================
--- tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### 1_2-dimethylbenzene - order 2
+
+AT_SETUP([Fragmentations - 1_2-dimethylbenzene order 2])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=1_2-dimethylbenzene
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=16
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at
===================================================================
--- tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### 1_2-dimethylbenzene - order 3
+
+AT_SETUP([Fragmentations - 1_2-dimethylbenzene order 3])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=1_2-dimethylbenzene
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=26
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at
===================================================================
--- tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### 1_2-dimethylbenzene - order 4
+
+AT_SETUP([Fragmentations - 1_2-dimethylbenzene order 4])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=1_2-dimethylbenzene
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=39
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/2-methylcyclohexanone/pre/2-methylcyclohexanone.xyz
===================================================================
--- tests/Fragmentations/Fragmenting/2-methylcyclohexanone/pre/2-methylcyclohexanone.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/2-methylcyclohexanone/pre/2-methylcyclohexanone.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,22 @@
+20
+NCI NSC 524 2-Metilcicloesanone (ITALIAN)
+C    2.1538   -0.9828   -0.0592
+C    0.7532   -0.6233    0.4408
+C    0.4585    0.8269    0.1271
+C   -0.2867   -1.4963   -0.2695
+O    1.3238    1.5584   -0.2904
+C   -0.9481    1.3372    0.3495
+C   -1.6911   -1.0384    0.1276
+C   -1.9262    0.3931   -0.3574
+H    2.8899   -0.3488    0.4350
+H    2.3635   -2.0280    0.1680
+H    2.2058   -0.8277   -1.1369
+H    0.6964   -0.7839    1.5174
+H   -0.1649   -1.4016   -1.3485
+H   -0.1477   -2.5373    0.0223
+H   -1.1657    1.3573    1.4173
+H   -1.0433    2.3407   -0.0654
+H   -2.4294   -1.7002   -0.3251
+H   -1.7907   -1.0743    1.2124
+H   -2.9493    0.6912   -0.1280
+H   -1.7656    0.4430   -1.4344
Index: tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at
===================================================================
--- tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### 2-methylcyclohexanone - order 1
+
+AT_SETUP([Fragmentations - 2-methylcyclohexanone order 1])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=2-methylcyclohexanone
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=8
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at
===================================================================
--- tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### 2-methylcyclohexanone - order 2
+
+AT_SETUP([Fragmentations - 2-methylcyclohexanone order 2])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=2-methylcyclohexanone
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=16
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at
===================================================================
--- tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### 2-methylcyclohexanone - order 3
+
+AT_SETUP([Fragmentations - 2-methylcyclohexanone order 3])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=2-methylcyclohexanone
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=26
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at
===================================================================
--- tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### 2-methylcyclohexanone - order 4
+
+AT_SETUP([Fragmentations - 2-methylcyclohexanone order 4])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=2-methylcyclohexanone
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=39
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order5.at
===================================================================
--- tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### 2-methylcyclohexanone - order 5
+
+AT_SETUP([Fragmentations - 2-methylcyclohexanone order 5])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=2-methylcyclohexanone
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order6.at
===================================================================
--- tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### 2-methylcyclohexanone - order 6
+
+AT_SETUP([Fragmentations - 2-methylcyclohexanone order 6])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=2-methylcyclohexanone
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/pre/N_N-dimethylacetamide.xyz
===================================================================
--- tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/pre/N_N-dimethylacetamide.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/pre/N_N-dimethylacetamide.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,17 @@
+15
+NCI NSC 3138 NSC3138 N,N-dimethylacetamide
+C    0.0000    0.0000    0.0000
+N    0.2400    0.9600    1.1000
+C    0.0000    0.5800    2.3800
+C   -0.5000   -0.8200    2.6400
+C    0.7600    2.3000    0.7800
+O    0.1600    1.3400    3.3000
+H    0.6164   -0.8635    0.1393
+H   -1.0292   -0.2927    0.0002
+H    0.2393    0.4619   -0.9351
+H   -0.6555   -0.9539    3.6902
+H    0.2242   -1.5274    2.2936
+H   -1.4232   -0.9712    2.1206
+H    0.4218    2.9990    1.5162
+H    0.4063    2.5988   -0.1847
+H    1.8297    2.2759    0.7759
Index: tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at
===================================================================
--- tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### N_N-dimethylacetamide - order 1
+
+AT_SETUP([Fragmentations - N_N-dimethylacetamide order 1])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=N_N-dimethylacetamide
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=6
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at
===================================================================
--- tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### N_N-dimethylacetamide - order 2
+
+AT_SETUP([Fragmentations - N_N-dimethylacetamide order 2])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=N_N-dimethylacetamide
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=11
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at
===================================================================
--- tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### N_N-dimethylacetamide - order 3
+
+AT_SETUP([Fragmentations - N_N-dimethylacetamide order 3])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=N_N-dimethylacetamide
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=17
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at
===================================================================
--- tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### N_N-dimethylacetamide - order 4
+
+AT_SETUP([Fragmentations - N_N-dimethylacetamide order 4])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=N_N-dimethylacetamide
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=23
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at
===================================================================
--- tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### N_N-dimethylacetamide - order 5
+
+AT_SETUP([Fragmentations - N_N-dimethylacetamide order 5])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=N_N-dimethylacetamide
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=27
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at
===================================================================
--- tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### N_N-dimethylacetamide - order 6
+
+AT_SETUP([Fragmentations - N_N-dimethylacetamide order 6])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=N_N-dimethylacetamide
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=28
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/benzene/pre/benzene.xyz
===================================================================
--- tests/Fragmentations/Fragmenting/benzene/pre/benzene.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/benzene/pre/benzene.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,14 @@
+12
+Benzene molecule
+H   -1.6271    0.0000   -0.0007
+C   -0.5471    0.0001   -0.0015
+C    0.1541    1.2073    0.0011
+C    0.1544   -1.2075    0.0010
+C    1.5338    1.2000    0.0007
+C    1.5336   -1.2001    0.0007
+C    2.2223    0.0002   -0.0021
+H   -0.3822    2.1448    0.0029
+H   -0.3819   -2.1449    0.0036
+H    2.0775    2.1332    0.0024
+H    2.0774   -2.1333    0.0026
+H    3.3023    0.0002   -0.0027
Index: tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at
===================================================================
--- tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### benzene - order 1
+
+AT_SETUP([Fragmentations - benzene order 1])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=benzene
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=6
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at
===================================================================
--- tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### benzene - order 2
+
+AT_SETUP([Fragmentations - benzene order 2])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=benzene
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=12
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at
===================================================================
--- tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### benzene - order 3
+
+AT_SETUP([Fragmentations - benzene order 3])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=benzene
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=18
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at
===================================================================
--- tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### benzene - order 4
+
+AT_SETUP([Fragmentations - benzene order 4])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=benzene
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=24
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at
===================================================================
--- tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### benzene - order 5
+
+AT_SETUP([Fragmentations - benzene order 5])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=benzene
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=30
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at
===================================================================
--- tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### benzene - order 6
+
+AT_SETUP([Fragmentations - benzene order 6])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=benzene
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=31
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/cholesterol/pre/cholesterol.xyz
===================================================================
--- tests/Fragmentations/Fragmenting/cholesterol/pre/cholesterol.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/cholesterol/pre/cholesterol.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,76 @@
+74
+NCI NSC 8798 5:6-Cholesten-3-ol
+C    0.5233   -2.9918    0.4529
+C   -0.5691   -1.9223    0.3925
+C   -0.3504   -1.0089   -0.8425
+C   -1.9207   -2.5721    0.1108
+C   -0.4881   -1.0286    1.6162
+C    1.1055   -0.5783   -0.8354
+C   -0.7624   -1.9351   -1.9917
+C   -3.0507   -1.7160    0.6863
+C   -2.0300   -2.6378   -1.4329
+C    0.9499   -0.4944    1.6888
+C    1.3301    0.2716    0.4281
+C    1.3697    0.3126   -2.0561
+C   -3.0696   -0.3571   -0.0164
+C   -4.3894   -2.4231    0.4654
+C    2.8009    0.6600    0.5172
+C    2.7188    0.9560   -1.9356
+C   -4.2243    0.4842    0.5311
+C    2.9310    1.8358    1.4876
+C    3.3535    1.0837   -0.8167
+C    3.6417   -0.4977    1.0504
+C   -4.2432    1.8431   -0.1716
+C    4.7486    1.6873   -0.8101
+C    5.0694   -0.3980    0.5148
+C   -5.3979    2.6844    0.3759
+C    5.5016    1.0566    0.3701
+C   -5.4168    4.0434   -0.3268
+C   -6.7216    1.9604    0.1218
+O    6.9077    1.1106    0.1214
+H    0.3612   -3.6280    1.3230
+H    0.4884   -3.5983   -0.4521
+H    1.4985   -2.5112    0.5308
+H   -1.0035   -0.1376   -0.7920
+H   -1.9534   -3.5752    0.5362
+H   -1.1883   -0.1990    1.5176
+H   -0.7165   -1.6046    2.5129
+H    1.7627   -1.4479   -0.8349
+H   -1.0030   -1.3584   -2.8848
+H    0.0217   -2.6629   -2.2008
+H   -2.8885   -1.5706    1.7543
+H   -2.0579   -3.6765   -1.7622
+H   -2.9259   -2.1146   -1.7672
+H    1.0353    0.1785    2.5420
+H    1.6325   -1.3323    1.8306
+H    0.7271    1.1770    0.3594
+H    1.3374   -0.2942   -2.9610
+H    0.6036    1.0859   -2.1126
+H   -2.1265    0.1587    0.1647
+H   -3.2034   -0.5041   -1.0881
+H   -5.1809   -1.8679    0.9687
+H   -4.6025   -2.4721   -0.6025
+H   -4.3385   -3.4329    0.8725
+H    3.1910    1.3217   -2.8354
+H   -5.1673   -0.0316    0.3501
+H   -4.0905    0.6312    1.6028
+H    2.8131    1.4776    2.5103
+H    3.9137    2.2936    1.3739
+H    2.1590    2.5738    1.2698
+H    3.6606   -0.4593    2.1396
+H    3.2007   -1.4419    0.7311
+H   -3.3002    2.3589    0.0094
+H   -4.3770    1.6962   -1.2433
+H    5.2593    1.4547   -1.7445
+H    4.6863    2.7674   -0.6775
+H    5.7460   -0.9031    1.2040
+H    5.1212   -0.8867   -0.4582
+H   -5.2641    2.8314    1.4476
+H    5.2727    1.6068    1.2828
+H   -6.2394    4.6427    0.0632
+H   -4.4738    4.5591   -0.1458
+H   -5.5506    3.8964   -1.3985
+H   -6.7081    0.9923    0.6224
+H   -7.5442    2.5597    0.5118
+H   -6.8554    1.8134   -0.9499
+H    7.1391    2.0447    0.0264
Index: tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at
===================================================================
--- tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### cholesterol - order 1
+
+AT_SETUP([Fragmentations - cholesterol order 1])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=cholesterol
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=28
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at
===================================================================
--- tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### cholesterol - order 2
+
+AT_SETUP([Fragmentations - cholesterol order 2])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=cholesterol
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=59
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at
===================================================================
--- tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### cholesterol - order 3
+
+AT_SETUP([Fragmentations - cholesterol order 3])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=cholesterol
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=107
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at
===================================================================
--- tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### cholesterol - order 4
+
+AT_SETUP([Fragmentations - cholesterol order 4])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=cholesterol
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=191
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order5.at
===================================================================
--- tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### cholesterol - order 5
+
+AT_SETUP([Fragmentations - cholesterol order 5])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=cholesterol
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order6.at
===================================================================
--- tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### cholesterol - order 6
+
+AT_SETUP([Fragmentations - cholesterol order 6])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=cholesterol
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/cycloheptane/pre/cycloheptane.xyz
===================================================================
--- tests/Fragmentations/Fragmenting/cycloheptane/pre/cycloheptane.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/cycloheptane/pre/cycloheptane.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,23 @@
+21
+NCI NSC 5164 Cycloheptane (8CI9CI)
+C   -1.5167    0.7428    0.1234
+C   -1.5167   -0.7429   -0.1234
+C   -0.2715    1.4100   -0.4687
+C   -0.2715   -1.4100    0.4688
+C    0.9161    1.1880    0.4734
+C    0.9162   -1.1879   -0.4734
+C    1.7410    0.0000    0.0000
+H   -2.4055    1.1795   -0.3320
+H   -1.5420    0.9255    1.1977
+H   -2.4055   -1.1797    0.3320
+H   -1.5419   -0.9255   -1.1977
+H   -0.0513    0.9711   -1.4419
+H   -0.4508    2.4791   -0.5829
+H   -0.0512   -0.9711    1.4419
+H   -0.4507   -2.4791    0.5829
+H    1.5410    2.0810    0.4843
+H    0.5475    0.9940    1.4806
+H    1.5411   -2.0809   -0.4843
+H    0.5475   -0.9940   -1.4806
+H    2.3793    0.3271   -0.8208
+H    2.3793   -0.3270    0.8208
Index: tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at
===================================================================
--- tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### cycloheptane - order 1
+
+AT_SETUP([Fragmentations - cycloheptane order 1])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=cycloheptane
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=7
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at
===================================================================
--- tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### cycloheptane - order 2
+
+AT_SETUP([Fragmentations - cycloheptane order 2])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=cycloheptane
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=14
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at
===================================================================
--- tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### cycloheptane - order 3
+
+AT_SETUP([Fragmentations - cycloheptane order 3])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=cycloheptane
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=21
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at
===================================================================
--- tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### cycloheptane - order 4
+
+AT_SETUP([Fragmentations - cycloheptane order 4])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=cycloheptane
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=28
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at
===================================================================
--- tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### cycloheptane - order 5
+
+AT_SETUP([Fragmentations - cycloheptane order 5])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=cycloheptane
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=35
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at
===================================================================
--- tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### cycloheptane - order 6
+
+AT_SETUP([Fragmentations - cycloheptane order 6])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=cycloheptane
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=42
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz
===================================================================
--- tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,19 @@
+17
+NCI NSC 175888 No Name
+C    0.1684    0.0862   -0.6343
+C   -0.7820    1.2230   -0.3596
+C    1.4571    0.3173    0.1119
+Br   -0.6406   -1.6032   -0.0372
+O   -1.9718    0.9798    0.2121
+O   -0.4729    2.3533   -0.6540
+O    2.6131    0.4236   -0.5619
+O    1.4498    0.4070    1.3168
+C   -2.8875    2.0751    0.4768
+C    3.8548    0.6463    0.1571
+H    0.3723    0.0334   -1.7037
+H   -3.1420    2.5705   -0.4602
+H   -3.7944    1.6866    0.9403
+H   -2.4137    2.7904    1.1490
+H    3.7888    1.5800    0.7156
+H    4.0276   -0.1788    0.8479
+H    4.6801    0.7050   -0.5526
Index: tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at
===================================================================
--- tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### dimethyl_bromomalonate - order 1
+
+AT_SETUP([Fragmentations - dimethyl_bromomalonate order 1])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=dimethyl_bromomalonate
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=10
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at
===================================================================
--- tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### dimethyl_bromomalonate - order 2
+
+AT_SETUP([Fragmentations - dimethyl_bromomalonate order 2])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=dimethyl_bromomalonate
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=19
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at
===================================================================
--- tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### dimethyl_bromomalonate - order 3
+
+AT_SETUP([Fragmentations - dimethyl_bromomalonate order 3])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=dimethyl_bromomalonate
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=30
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at
===================================================================
--- tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### dimethyl_bromomalonate - order 4
+
+AT_SETUP([Fragmentations - dimethyl_bromomalonate order 4])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=dimethyl_bromomalonate
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=45
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at
===================================================================
--- tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### dimethyl_bromomalonate - order 5
+
+AT_SETUP([Fragmentations - dimethyl_bromomalonate order 5])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=dimethyl_bromomalonate
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=63
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at
===================================================================
--- tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### dimethyl_bromomalonate - order 6
+
+AT_SETUP([Fragmentations - dimethyl_bromomalonate order 6])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=dimethyl_bromomalonate
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=83
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/glucose/pre/glucose.xyz
===================================================================
--- tests/Fragmentations/Fragmenting/glucose/pre/glucose.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/glucose/pre/glucose.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,26 @@
+24
+NCI NSC 406891 Sugar, grape
+C    0.5323   -0.5022   -0.1225
+C   -0.6882    0.3464    0.2398
+C    1.8050    0.3228    0.0790
+O    0.5755   -1.6575    0.7174
+C   -1.9609   -0.4786    0.0383
+O   -0.5962    0.7541    1.6063
+C    3.0255   -0.5258   -0.2833
+O    1.7617    1.4781   -0.7609
+C   -3.1630    0.3572    0.3952
+O   -2.0529   -0.8863   -1.3282
+O    4.2142    0.2447   -0.0951
+O   -4.0111    0.5807   -0.4350
+H    0.4621   -0.8131   -1.1648
+H   -0.7212    1.2276   -0.4008
+H    1.8752    0.6338    1.1213
+H    0.6373   -1.3387    1.6282
+H   -1.9279   -1.3598    0.6790
+H   -0.5696   -0.0534    2.1377
+H    3.0584   -1.4070    0.3573
+H    2.9553   -0.8367   -1.3257
+H    1.7000    1.1593   -1.6717
+H   -3.2661    0.7564    1.3934
+H   -2.0795   -0.0788   -1.8596
+H    4.9576   -0.3256   -0.3339
Index: tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at
===================================================================
--- tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### glucose - order 1
+
+AT_SETUP([Fragmentations - glucose order 1])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=glucose
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=12
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at
===================================================================
--- tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### glucose - order 2
+
+AT_SETUP([Fragmentations - glucose order 2])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=glucose
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=23
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at
===================================================================
--- tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### glucose - order 3
+
+AT_SETUP([Fragmentations - glucose order 3])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=glucose
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=37
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at
===================================================================
--- tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### glucose - order 4
+
+AT_SETUP([Fragmentations - glucose order 4])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=glucose
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=57
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at
===================================================================
--- tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### glucose - order 5
+
+AT_SETUP([Fragmentations - glucose order 5])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=glucose
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=83
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at
===================================================================
--- tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### glucose - order 6
+
+AT_SETUP([Fragmentations - glucose order 6])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=glucose
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=116
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/heptan/pre/heptan.xyz
===================================================================
--- tests/Fragmentations/Fragmenting/heptan/pre/heptan.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/heptan/pre/heptan.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,25 @@
+23
+	Created by molecuilder on Mon Jul 28 11:56:27 2008
+H	-0.000000727	-1.220059091	0.930454545	
+H	-0.000000727	-1.220059091	-0.849545455	
+H	-1.249200727	0.921940909	0.930454545	
+H	-1.249200727	0.921940909	-0.849545455	
+H	1.249199273	0.921940909	-0.849545455	
+H	1.249199273	0.921940909	0.930454545	
+H	-2.498500727	-1.220059091	-0.849545455	
+H	-2.498500727	-1.220059091	0.930454545	
+H	2.498499273	-1.220059091	0.930454545	
+H	2.498499273	-1.220059091	-0.849545455	
+H	-4.637700727	-0.336759091	0.040454545	
+H	-3.747700727	0.921940909	0.930454545	
+H	-3.747700727	0.921940909	-0.849545455	
+H	4.637703273	-0.336759091	0.040454545	
+H	3.747703273	0.921940909	-0.849545455	
+H	3.747703273	0.921940909	0.930454545	
+C	-0.000000727	-0.590759091	0.040454545	
+C	-1.249200727	0.292640909	0.040454545	
+C	1.249199273	0.292640909	0.040454545	
+C	-2.498500727	-0.590759091	0.040454545	
+C	2.498499273	-0.590759091	0.040454545	
+C	-3.747700727	0.292640909	0.040454545	
+C	3.747703273	0.292640909	0.040454545	
Index: tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at
===================================================================
--- tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### heptan - order 1
+
+AT_SETUP([Fragmentations - heptan order 1])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=heptan
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=7
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at
===================================================================
--- tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### heptan - order 2
+
+AT_SETUP([Fragmentations - heptan order 2])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=heptan
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=13
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at
===================================================================
--- tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### heptan - order 3
+
+AT_SETUP([Fragmentations - heptan order 3])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=heptan
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=18
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at
===================================================================
--- tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### heptan - order 4
+
+AT_SETUP([Fragmentations - heptan order 4])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=heptan
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=22
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order5.at
===================================================================
--- tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### heptan - order 5
+
+AT_SETUP([Fragmentations - heptan order 5])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=heptan
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order6.at
===================================================================
--- tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/heptan/testsuite-fragmenting-heptan-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### heptan - order 6
+
+AT_SETUP([Fragmentations - heptan order 6])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=heptan
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/isoleucine/pre/isoleucine.xyz
===================================================================
--- tests/Fragmentations/Fragmenting/isoleucine/pre/isoleucine.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/isoleucine/pre/isoleucine.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,24 @@
+22
+NCI NSC 46708 2-Amino-3-methylvaleric acid
+C    0.3772   -0.3291   -0.6807
+C   -0.7998    0.4009   -0.0307
+C    1.6687    0.1728   -0.0881
+N    0.2541   -1.7722   -0.4353
+C   -2.1110   -0.1087   -0.6323
+C   -0.7939    0.1376    1.4765
+O    2.1353   -0.3658    0.8877
+O    2.3008    1.2182   -0.6443
+C   -3.2881    0.6214    0.0177
+H    0.3730   -0.1415   -1.7544
+H   -0.7085    1.4717   -0.2128
+H    0.2625   -1.8979    0.5658
+H   -0.6641   -2.0432   -0.7539
+H   -2.1153    0.0790   -1.7060
+H   -2.2024   -1.1795   -0.4502
+H    0.1403    0.5006    1.9051
+H   -1.6324    0.6577    1.9395
+H   -0.8852   -0.9332    1.6585
+H    3.1295    1.5403   -0.2641
+H   -3.2838    0.4338    1.0914
+H   -3.1968    1.6922   -0.1644
+H   -4.2222    0.2583   -0.4109
Index: tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at
===================================================================
--- tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### isoleucine - order 1
+
+AT_SETUP([Fragmentations - isoleucine order 1])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=isoleucine
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=9
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at
===================================================================
--- tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### isoleucine - order 2
+
+AT_SETUP([Fragmentations - isoleucine order 2])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=isoleucine
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=17
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at
===================================================================
--- tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### isoleucine - order 3
+
+AT_SETUP([Fragmentations - isoleucine order 3])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=isoleucine
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=27
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at
===================================================================
--- tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### isoleucine - order 4
+
+AT_SETUP([Fragmentations - isoleucine order 4])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=isoleucine
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=40
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at
===================================================================
--- tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### isoleucine - order 5
+
+AT_SETUP([Fragmentations - isoleucine order 5])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=isoleucine
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=55
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at
===================================================================
--- tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### isoleucine - order 6
+
+AT_SETUP([Fragmentations - isoleucine order 6])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=isoleucine
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=70
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/neohexane/pre/neohexane.xyz
===================================================================
--- tests/Fragmentations/Fragmenting/neohexane/pre/neohexane.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/neohexane/pre/neohexane.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,22 @@
+20
+NCI NSC 74126 2, 2-Dimethylbutane
+C    0.4214    0.0000    0.0039
+C   -0.8142    0.0005    0.9062
+C    0.4079    1.2487   -0.8801
+C    1.6840    0.0005    0.8681
+C    0.4079   -1.2498   -0.8786
+C   -2.0768    0.0000    0.0421
+H   -0.8046   -0.8891    1.5360
+H   -0.8046    0.8909    1.5349
+H    1.2882    1.2483   -1.5229
+H   -0.4916    1.2484   -1.4957
+H    0.4175    2.1391   -0.2514
+H    1.6936    0.8909    1.4968
+H    1.6936   -0.8891    1.4978
+H    2.5642    0.0001    0.2252
+H   -0.4916   -1.2501   -1.4943
+H    1.2882   -1.2501   -1.5214
+H    0.4175   -2.1394   -0.2488
+H   -2.0864   -0.8903   -0.5867
+H   -2.9571    0.0004    0.6849
+H   -2.0864    0.8896   -0.5877
Index: tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at
===================================================================
--- tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### neohexane - order 1
+
+AT_SETUP([Fragmentations - neohexane order 1])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=neohexane
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=6
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at
===================================================================
--- tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### neohexane - order 2
+
+AT_SETUP([Fragmentations - neohexane order 2])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=neohexane
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=11
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at
===================================================================
--- tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### neohexane - order 3
+
+AT_SETUP([Fragmentations - neohexane order 3])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=neohexane
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=18
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at
===================================================================
--- tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### neohexane - order 4
+
+AT_SETUP([Fragmentations - neohexane order 4])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=neohexane
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=25
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at
===================================================================
--- tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### neohexane - order 5
+
+AT_SETUP([Fragmentations - neohexane order 5])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=neohexane
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=29
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at
===================================================================
--- tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### neohexane - order 6
+
+AT_SETUP([Fragmentations - neohexane order 6])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=neohexane
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=30
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/proline/pre/proline.xyz
===================================================================
--- tests/Fragmentations/Fragmenting/proline/pre/proline.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/proline/pre/proline.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,19 @@
+17
+NCI NSC 46703 2-Pyrrolidinecarboxylic acid, (S)-
+C    1.3674    0.1032    0.0298
+O    1.4766    0.8656    0.9607
+O    2.4457   -0.5467   -0.4355
+C    0.0194   -0.1227   -0.6050
+C   -0.7011   -1.2899    0.0949
+N   -0.8273    1.0773   -0.4301
+C   -2.0129   -0.6836    0.6439
+C   -2.2114    0.5722   -0.2416
+H    3.3100   -0.4048   -0.0256
+H    0.1409   -0.3437   -1.6655
+H   -0.9209   -2.0824   -0.6205
+H   -0.0914   -1.6754    0.9121
+H   -0.8161    1.5708   -1.3101
+H   -2.8421   -1.3797    0.5174
+H   -1.8997   -0.4032    1.6911
+H   -2.8243    1.3125    0.2726
+H   -2.6559    0.3014   -1.1993
Index: tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order1.at
===================================================================
--- tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### proline - order 1
+
+AT_SETUP([Fragmentations - proline order 1])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=proline
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=8
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order2.at
===================================================================
--- tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### proline - order 2
+
+AT_SETUP([Fragmentations - proline order 2])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=proline
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=16
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order3.at
===================================================================
--- tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### proline - order 3
+
+AT_SETUP([Fragmentations - proline order 3])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=proline
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=26
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order4.at
===================================================================
--- tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### proline - order 4
+
+AT_SETUP([Fragmentations - proline order 4])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=proline
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=39
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order5.at
===================================================================
--- tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### proline - order 5
+
+AT_SETUP([Fragmentations - proline order 5])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=proline
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=52
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order6.at
===================================================================
--- tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/proline/testsuite-fragmenting-proline-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### proline - order 6
+
+AT_SETUP([Fragmentations - proline order 6])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=proline
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=64
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/putrescine/pre/putrescine.xyz
===================================================================
--- tests/Fragmentations/Fragmenting/putrescine/pre/putrescine.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/putrescine/pre/putrescine.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,20 @@
+18
+NCI NSC 60545 NSC60545 1,4-butanediamine
+N    0.0000    0.0000    0.0000
+C   -1.4400    0.1400    0.0400
+C   -1.8200    1.5800    0.3400
+C   -3.3200    1.7400    0.6400
+C   -4.0200    2.6800   -0.3400
+N   -5.3600    2.9800    0.1200
+H    0.3728    0.5922   -0.7144
+H    0.2371   -0.9511   -0.1980
+H   -1.8305   -0.4915    0.8105
+H   -1.8489   -0.1433   -0.9073
+H   -1.5967    2.1641   -0.5283
+H   -1.2621    1.9127    1.1903
+H   -3.4106    2.1660    1.6173
+H   -3.7850    0.7780    0.5832
+H   -4.0792    2.2039   -1.2964
+H   -3.4614    3.5894   -0.4167
+H   -5.8857    2.1323    0.1908
+H   -5.8057    3.5953   -0.5302
Index: tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at
===================================================================
--- tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### putrescine - order 1
+
+AT_SETUP([Fragmentations - putrescine order 1])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=putrescine
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=6
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at
===================================================================
--- tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### putrescine - order 2
+
+AT_SETUP([Fragmentations - putrescine order 2])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=putrescine
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=11
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at
===================================================================
--- tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### putrescine - order 3
+
+AT_SETUP([Fragmentations - putrescine order 3])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=putrescine
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=15
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at
===================================================================
--- tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### putrescine - order 4
+
+AT_SETUP([Fragmentations - putrescine order 4])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=putrescine
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=18
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at
===================================================================
--- tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### putrescine - order 5
+
+AT_SETUP([Fragmentations - putrescine order 5])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=putrescine
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=20
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at
===================================================================
--- tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### putrescine - order 6
+
+AT_SETUP([Fragmentations - putrescine order 6])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=putrescine
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=21
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/tartaric_acid/pre/tartaric_acid.xyz
===================================================================
--- tests/Fragmentations/Fragmenting/tartaric_acid/pre/tartaric_acid.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/tartaric_acid/pre/tartaric_acid.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,18 @@
+16
+NCI NSC 148314 Uvic acid
+C    0.4795    0.2278   -0.5961
+C   -0.4795    0.2278    0.5961
+C    1.9014    0.2278   -0.0969
+O    0.2532   -0.9390   -1.3895
+C   -1.9014    0.2278    0.0969
+O   -0.2532   -0.9390    1.3894
+O    2.6448   -0.6784   -0.3905
+O    2.3422    1.2345    0.6738
+O   -2.6447   -0.6784    0.3905
+O   -2.3422    1.2345   -0.6738
+H    0.3069    1.1178   -1.2012
+H   -0.3069    1.1177    1.2013
+H    0.4163   -1.7017   -0.8178
+H   -0.4162   -1.7017    0.8178
+H    3.2546    1.2345    0.9941
+H   -3.2546    1.2345   -0.9940
Index: tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at
===================================================================
--- tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### tartaric_acid - order 1
+
+AT_SETUP([Fragmentations - tartaric_acid order 1])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=tartaric_acid
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=10
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at
===================================================================
--- tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### tartaric_acid - order 2
+
+AT_SETUP([Fragmentations - tartaric_acid order 2])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=tartaric_acid
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=19
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at
===================================================================
--- tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### tartaric_acid - order 3
+
+AT_SETUP([Fragmentations - tartaric_acid order 3])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=tartaric_acid
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=31
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at
===================================================================
--- tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### tartaric_acid - order 4
+
+AT_SETUP([Fragmentations - tartaric_acid order 4])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=tartaric_acid
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=47
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at
===================================================================
--- tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### tartaric_acid - order 5
+
+AT_SETUP([Fragmentations - tartaric_acid order 5])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=tartaric_acid
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=67
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at
===================================================================
--- tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,21 @@
+### tartaric_acid - order 6
+
+AT_SETUP([Fragmentations - tartaric_acid order 6])
+AT_KEYWORDS([fragmentation non-convex-envelope])
+
+MOL=tartaric_acid
+DISTANCE="2."
+FILENAME="BondFragment"
+
+FragNo=90
+
+file=${MOL}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
+AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
+AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Joining/heptan/post/BondFragment00/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment00/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment00/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-3.997674e+01	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment00/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment00/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment00/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	3.389954e+00	2.500000e+00	4.280000e+00	0.000000e+00	-2.943272e-03	4.165894e-03	
+0.000000e+00	1.000000e+00	3.389954e+00	2.500000e+00	2.500000e+00	0.000000e+00	-2.943272e-03	-4.165894e-03	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+1.000000e+00	0.000000e+00	3.389954e+00	3.129300e+00	3.390000e+00	-4.000000e-10	-6.461500e-06	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment01/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment01/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment01/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-3.997674e+01	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment01/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment01/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment01/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	1.000000e+00	3.389977e+00	3.758651e+00	4.280000e+00	-1.218400e-06	2.942377e-03	4.166006e-03	
+0.000000e+00	2.000000e+00	3.389977e+00	3.758651e+00	2.500000e+00	-1.218400e-06	2.942377e-03	-4.166006e-03	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+1.000000e+00	0.000000e+00	3.389977e+00	3.129351e+00	3.390000e+00	2.666300e-06	2.691600e-06	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment02/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment02/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment02/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-3.997674e+01	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment02/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment02/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment02/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	3.389954e+00	3.758651e+00	2.500000e+00	1.218400e-06	2.942377e-03	-4.166006e-03	
+0.000000e+00	1.000000e+00	3.389954e+00	3.758651e+00	4.280000e+00	1.218400e-06	2.942377e-03	4.166006e-03	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+1.000000e+00	0.000000e+00	3.389954e+00	3.129351e+00	3.390000e+00	-2.666300e-06	2.691600e-06	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment03/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment03/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment03/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-3.997674e+01	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment03/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment03/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment03/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	1.000000e+00	3.389954e+00	2.500000e+00	2.500000e+00	1.218400e-06	-2.942377e-03	-4.166006e-03	
+0.000000e+00	2.000000e+00	3.389954e+00	2.500000e+00	4.280000e+00	1.218400e-06	-2.942377e-03	4.166006e-03	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+1.000000e+00	0.000000e+00	3.389954e+00	3.129300e+00	3.390000e+00	-2.666100e-06	-2.691900e-06	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment04/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment04/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment04/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-3.997674e+01	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment04/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment04/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment04/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	1.000000e+00	3.389977e+00	2.500000e+00	4.280000e+00	-1.169700e-06	-2.942341e-03	4.166011e-03	
+0.000000e+00	2.000000e+00	3.389977e+00	2.500000e+00	2.500000e+00	-1.169700e-06	-2.942341e-03	-4.166011e-03	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+1.000000e+00	0.000000e+00	3.389977e+00	3.129300e+00	3.390000e+00	2.559100e-06	-2.541200e-06	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment05/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment05/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment05/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-3.997674e+01	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment05/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment05/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment05/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	1.000000e+00	3.390000e+00	3.758700e+00	4.280000e+00	1.582000e-06	2.944379e-03	4.165827e-03	
+0.000000e+00	2.000000e+00	3.390000e+00	3.758700e+00	2.500000e+00	1.582000e-06	2.944379e-03	-4.165827e-03	
+0.000000e+00	3.000000e+00	2.500000e+00	2.500000e+00	3.390000e+00	-4.189206e-03	-2.973812e-03	0.000000e+00	
+1.000000e+00	0.000000e+00	3.390000e+00	3.129400e+00	3.390000e+00	3.253190e-05	3.130780e-05	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment06/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment06/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment06/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-3.997674e+01	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment06/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment06/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment06/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	3.389955e+00	3.758700e+00	2.500000e+00	-1.630700e-06	2.944343e-03	-4.165832e-03	
+0.000000e+00	1.000000e+00	3.389955e+00	3.758700e+00	4.280000e+00	-1.630700e-06	2.944343e-03	4.165832e-03	
+0.000000e+00	2.000000e+00	4.279955e+00	2.500000e+00	3.390000e+00	4.189300e-03	-2.973736e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+1.000000e+00	0.000000e+00	3.389955e+00	3.129400e+00	3.390000e+00	-3.242490e-05	3.115700e-05	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment07/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment07/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment07/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	1.160490e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment07/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment07/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment07/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,9 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	-4.002769e-03	2.204676e-03	8.853346e-04	
+0.000000e+00	0.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	-4.002769e-03	2.204676e-03	-8.853346e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	2.000000e+00	0.000000e+00	8.833492e-01	0.000000e+00	4.002677e-03	-2.204555e-03	8.853079e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	8.833492e-01	0.000000e+00	4.002677e-03	-2.204555e-03	-8.853079e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	-3.194807e-03	2.250962e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	0.000000e+00	8.833492e-01	0.000000e+00	3.197248e-03	-2.249437e-03	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment08/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment08/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment08/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	1.160490e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment08/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment08/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment08/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,9 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.002769e-03	2.204676e-03	8.853346e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.002769e-03	2.204676e-03	-8.853346e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	3.000000e+00	1.249200e+00	8.833492e-01	0.000000e+00	-4.002677e-03	-2.204555e-03	-8.853079e-04	
+0.000000e+00	3.000000e+00	1.249200e+00	8.833492e-01	0.000000e+00	-4.002677e-03	-2.204555e-03	8.853079e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.194808e-03	2.250962e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249200e+00	8.833492e-01	0.000000e+00	-3.197248e-03	-2.249437e-03	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment09/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment09/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment09/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	1.160488e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment09/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment09/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment09/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,9 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249276e+00	8.833492e-01	0.000000e+00	-4.000519e-03	-2.202897e-03	8.852258e-04	
+0.000000e+00	0.000000e+00	1.249276e+00	8.833492e-01	0.000000e+00	-4.000519e-03	-2.202897e-03	-8.852258e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.000518e-03	2.202897e-03	-8.852258e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.000518e-03	2.202897e-03	8.852258e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249276e+00	8.833492e-01	0.000000e+00	-3.163930e-03	-2.231787e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.163930e-03	2.231787e-03	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment10/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment10/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment10/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	1.160488e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment10/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment10/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment10/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,9 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	8.833492e-01	0.000000e+00	4.000523e-03	-2.202900e-03	-8.852270e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	8.833492e-01	0.000000e+00	4.000523e-03	-2.202900e-03	8.852270e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	2.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-4.000520e-03	2.202895e-03	8.852259e-04	
+0.000000e+00	2.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-4.000520e-03	2.202895e-03	-8.852259e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	8.833492e-01	0.000000e+00	3.163815e-03	-2.231857e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-3.163913e-03	2.231797e-03	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment11/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment11/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment11/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	1.160490e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment11/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment11/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment11/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,9 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	-4.002689e-03	2.204460e-03	-8.853962e-04	
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	-4.002689e-03	2.204460e-03	8.853962e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	8.833000e-01	0.000000e+00	4.002723e-03	-2.204664e-03	8.853687e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	8.833000e-01	0.000000e+00	4.002723e-03	-2.204664e-03	-8.853687e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	8.833000e-01	0.000000e+00	3.119870e-03	-3.458805e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	-3.196899e-03	2.249768e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	0.000000e+00	8.833000e-01	0.000000e+00	3.194677e-03	-2.250752e-03	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment12/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment12/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment12/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	1.160490e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment12/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment12/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment12/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,9 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.002604e-03	2.204393e-03	8.853930e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.002604e-03	2.204393e-03	-8.853930e-04	
+0.000000e+00	3.000000e+00	1.249227e+00	8.833000e-01	0.000000e+00	-4.002638e-03	-2.204596e-03	-8.853655e-04	
+0.000000e+00	3.000000e+00	1.249227e+00	8.833000e-01	0.000000e+00	-4.002638e-03	-2.204596e-03	8.853655e-04	
+0.000000e+00	3.000000e+00	1.249227e+00	8.833000e-01	0.000000e+00	-3.119728e-03	-3.458676e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	3.195550e-03	2.249072e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249227e+00	8.833000e-01	0.000000e+00	-3.193327e-03	-2.250055e-03	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment13/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment13/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment13/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.668802e-03	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment13/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment13/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment13/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,12 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.515730e-04	-5.597603e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.515730e-04	5.597603e-04	
+0.000000e+00	-1.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.601047e-04	1.494944e-04	-5.617930e-04	
+0.000000e+00	-1.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.601047e-04	1.494944e-04	5.617930e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	2.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	8.601047e-04	1.494944e-04	5.617930e-04	
+0.000000e+00	2.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	8.601047e-04	1.494944e-04	-5.617930e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-4.000000e-10	-3.781778e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.643835e-03	6.244583e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	-2.643835e-03	6.244583e-03	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment14/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment14/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment14/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.668676e-03	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment14/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment14/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment14/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,12 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	8.599285e-04	-1.493702e-04	-5.617378e-04	
+0.000000e+00	0.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	8.599285e-04	-1.493702e-04	5.617378e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	-8.833492e-01	0.000000e+00	1.850000e-08	7.514009e-04	-5.596664e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	-8.833492e-01	0.000000e+00	1.850000e-08	7.514009e-04	5.596664e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.601860e-04	-1.493094e-04	5.619333e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.601860e-04	-1.493094e-04	-5.619333e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-2.639134e-03	-6.241400e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	-8.833492e-01	0.000000e+00	-4.754000e-07	3.781012e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.642674e-03	-6.243931e-03	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment15/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment15/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment15/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.668679e-03	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment15/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment15/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment15/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,12 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.599278e-04	-1.493700e-04	-5.617368e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.599278e-04	-1.493700e-04	5.617368e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	-8.833492e-01	0.000000e+00	-1.860000e-08	7.514015e-04	5.596661e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	-8.833492e-01	0.000000e+00	-1.860000e-08	7.514015e-04	-5.596661e-04	
+0.000000e+00	2.000000e+00	1.249200e+00	0.000000e+00	0.000000e+00	8.601858e-04	-1.493101e-04	-5.619337e-04	
+0.000000e+00	2.000000e+00	1.249200e+00	0.000000e+00	0.000000e+00	8.601858e-04	-1.493101e-04	5.619337e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.639115e-03	-6.241382e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	-8.833492e-01	0.000000e+00	4.809000e-07	3.781009e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249200e+00	0.000000e+00	0.000000e+00	-2.642677e-03	-6.243931e-03	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment16/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment16/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment16/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.668736e-03	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment16/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment16/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment16/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,12 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	8.601402e-04	1.492956e-04	-5.619529e-04	
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	8.601402e-04	1.492956e-04	5.619529e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.400000e-09	-7.514021e-04	5.596704e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-1.400000e-09	-7.514021e-04	-5.596704e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.599263e-04	1.493534e-04	-5.617488e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.599263e-04	1.493534e-04	5.617488e-04	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.159798e-03	-4.415300e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	-2.642577e-03	6.243633e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	4.116000e-07	-3.780863e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.639077e-03	6.241253e-03	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment17/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment17/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment17/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.668738e-03	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment17/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment17/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment17/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,12 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.601323e-04	1.492910e-04	5.619500e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.601323e-04	1.492910e-04	-5.619500e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.000000e-10	-7.513966e-04	-5.596660e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.000000e-10	-7.513966e-04	5.596660e-04	
+0.000000e+00	2.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	8.599288e-04	1.493463e-04	5.617537e-04	
+0.000000e+00	2.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	8.599288e-04	1.493463e-04	-5.617537e-04	
+0.000000e+00	2.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-1.159796e-03	-4.415382e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.642373e-03	6.243487e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.932000e-07	-3.780825e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-2.639014e-03	6.241208e-03	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment18/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment18/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment18/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	6.149090e-04	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment18/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment18/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment18/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,15 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.368710e-05	-2.293660e-05	6.923220e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.368710e-05	-2.293660e-05	-6.923220e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.368520e-05	2.291850e-05	6.922230e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.368520e-05	2.291850e-05	-6.922230e-05	
+0.000000e+00	-1.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-1.183051e-04	7.718480e-05	-3.749890e-05	
+0.000000e+00	-1.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-1.183051e-04	7.718480e-05	3.749890e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.182596e-04	-7.720230e-05	-3.750400e-05	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.182596e-04	-7.720230e-05	3.750400e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-6.601687e-04	-3.030868e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	6.600643e-04	3.031141e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-1.174995e-03	4.764787e-04	0.000000e+00	
+0.000000e+00	1.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.175477e-03	-4.771328e-04	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment19/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment19/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment19/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	6.149083e-04	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment19/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment19/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment19/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,15 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.368690e-05	-2.293670e-05	6.923240e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.368690e-05	-2.293670e-05	-6.923240e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.183055e-04	7.718470e-05	3.749920e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.183055e-04	7.718470e-05	-3.749920e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.368530e-05	2.291860e-05	-6.922230e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.368530e-05	2.291860e-05	6.922230e-05	
+0.000000e+00	2.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	-1.182595e-04	-7.720220e-05	3.750410e-05	
+0.000000e+00	2.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	-1.182595e-04	-7.720220e-05	-3.750410e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	6.601713e-04	-3.030851e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.174990e-03	4.764730e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-6.600653e-04	3.031129e-04	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249224e+00	0.000000e+00	0.000000e+00	-1.175477e-03	-4.771329e-04	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment20/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment20/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment20/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	6.149065e-04	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment20/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment20/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment20/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,15 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	-1.181922e-04	-7.721720e-05	3.748270e-05	
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	-1.181922e-04	-7.721720e-05	-3.748270e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.368810e-05	2.292760e-05	6.919890e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.368810e-05	2.292760e-05	-6.919890e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.369250e-05	-2.292870e-05	-6.919460e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.369250e-05	-2.292870e-05	6.919460e-05	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.182000e-04	7.721160e-05	3.747820e-05	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.182000e-04	7.721160e-05	-3.747820e-05	
+0.000000e+00	2.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.215453e-04	-1.301370e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	1.249246e+00	0.000000e+00	0.000000e+00	-1.175596e-03	-4.774528e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-6.599311e-04	3.033122e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	6.599288e-04	-3.033376e-04	0.000000e+00	
+0.000000e+00	1.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.175587e-03	4.775076e-04	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment21/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment21/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment21/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	6.148974e-04	
Index: tests/Fragmentations/Joining/heptan/post/BondFragment21/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/BondFragment21/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/BondFragment21/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,15 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.181930e-04	-7.721590e-05	3.748260e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.181930e-04	-7.721590e-05	-3.748260e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.368680e-05	2.292720e-05	-6.919850e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.368680e-05	2.292720e-05	6.919850e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.369140e-05	-2.292740e-05	6.919380e-05	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-7.369140e-05	-2.292740e-05	-6.919380e-05	
+0.000000e+00	2.000000e+00	1.249200e+00	0.000000e+00	0.000000e+00	-1.181988e-04	7.721110e-05	-3.747800e-05	
+0.000000e+00	2.000000e+00	1.249200e+00	0.000000e+00	0.000000e+00	-1.181988e-04	7.721110e-05	3.747800e-05	
+0.000000e+00	2.000000e+00	1.249200e+00	0.000000e+00	0.000000e+00	-2.215449e-04	-1.301374e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	1.175569e-03	-4.774234e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	6.599341e-04	3.033036e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-6.599253e-04	-3.033301e-04	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249200e+00	0.000000e+00	0.000000e+00	-1.175584e-03	4.775104e-04	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/pcp.Order1.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/pcp.Order1.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/pcp.Order1.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.798372e+02	
Index: tests/Fragmentations/Joining/heptan/post/pcp.Order1.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/pcp.Order1.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/pcp.Order1.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,24 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	3.389954e+00	2.500000e+00	4.280000e+00	0.000000e+00	-2.943272e-03	4.165894e-03	
+0.000000e+00	1.000000e+00	3.389954e+00	2.500000e+00	2.500000e+00	0.000000e+00	-2.943272e-03	-4.165894e-03	
+0.000000e+00	2.000000e+00	3.389977e+00	3.758651e+00	4.280000e+00	-1.218400e-06	2.942377e-03	4.166006e-03	
+0.000000e+00	3.000000e+00	3.389977e+00	3.758651e+00	2.500000e+00	-1.218400e-06	2.942377e-03	-4.166006e-03	
+0.000000e+00	4.000000e+00	3.389954e+00	3.758651e+00	2.500000e+00	1.218400e-06	2.942377e-03	-4.166006e-03	
+0.000000e+00	5.000000e+00	3.389954e+00	3.758651e+00	4.280000e+00	1.218400e-06	2.942377e-03	4.166006e-03	
+0.000000e+00	6.000000e+00	3.389954e+00	2.500000e+00	2.500000e+00	1.218400e-06	-2.942377e-03	-4.166006e-03	
+0.000000e+00	7.000000e+00	3.389954e+00	2.500000e+00	4.280000e+00	1.218400e-06	-2.942377e-03	4.166006e-03	
+0.000000e+00	8.000000e+00	3.389977e+00	2.500000e+00	4.280000e+00	-1.169700e-06	-2.942341e-03	4.166011e-03	
+0.000000e+00	9.000000e+00	3.389977e+00	2.500000e+00	2.500000e+00	-1.169700e-06	-2.942341e-03	-4.166011e-03	
+0.000000e+00	1.000000e+01	2.500000e+00	2.500000e+00	3.390000e+00	-4.189206e-03	-2.973812e-03	0.000000e+00	
+0.000000e+00	1.100000e+01	3.390000e+00	3.758700e+00	4.280000e+00	1.582000e-06	2.944379e-03	4.165827e-03	
+0.000000e+00	1.200000e+01	3.390000e+00	3.758700e+00	2.500000e+00	1.582000e-06	2.944379e-03	-4.165827e-03	
+0.000000e+00	1.300000e+01	4.279955e+00	2.500000e+00	3.390000e+00	4.189300e-03	-2.973736e-03	0.000000e+00	
+0.000000e+00	1.400000e+01	3.389955e+00	3.758700e+00	2.500000e+00	-1.630700e-06	2.944343e-03	-4.165832e-03	
+0.000000e+00	1.500000e+01	3.389955e+00	3.758700e+00	4.280000e+00	-1.630700e-06	2.944343e-03	4.165832e-03	
+1.000000e+00	0.000000e+00	3.389954e+00	3.129300e+00	3.390000e+00	-4.000000e-10	-6.461500e-06	0.000000e+00	
+1.000000e+00	1.000000e+00	3.389977e+00	3.129351e+00	3.390000e+00	2.666300e-06	2.691600e-06	0.000000e+00	
+1.000000e+00	2.000000e+00	3.389954e+00	3.129351e+00	3.390000e+00	-2.666300e-06	2.691600e-06	0.000000e+00	
+1.000000e+00	3.000000e+00	3.389954e+00	3.129300e+00	3.390000e+00	-2.666100e-06	-2.691900e-06	0.000000e+00	
+1.000000e+00	4.000000e+00	3.389977e+00	3.129300e+00	3.390000e+00	2.559100e-06	-2.541200e-06	0.000000e+00	
+1.000000e+00	5.000000e+00	3.390000e+00	3.129400e+00	3.390000e+00	3.253190e-05	3.130780e-05	0.000000e+00	
+1.000000e+00	6.000000e+00	3.389955e+00	3.129400e+00	3.390000e+00	-3.242490e-05	3.115700e-05	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/pcp.Order2.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/pcp.Order2.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/pcp.Order2.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.728742e+02	
Index: tests/Fragmentations/Joining/heptan/post/pcp.Order2.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/pcp.Order2.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/pcp.Order2.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,24 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	4.639177e+00	2.500000e+00	4.280000e+00	0.000000e+00	1.466080e-03	5.936564e-03	
+0.000000e+00	1.000000e+00	4.639177e+00	2.500000e+00	2.500000e+00	0.000000e+00	1.466080e-03	-5.936564e-03	
+0.000000e+00	2.000000e+00	4.639254e+00	5.525349e+00	4.280000e+00	9.401000e-07	-1.465074e-03	5.936540e-03	
+0.000000e+00	3.000000e+00	4.639254e+00	5.525349e+00	2.500000e+00	9.401000e-07	-1.465074e-03	-5.936540e-03	
+0.000000e+00	4.000000e+00	4.639154e+00	5.525349e+00	2.500000e+00	-9.352000e-07	-1.465078e-03	-5.936541e-03	
+0.000000e+00	5.000000e+00	4.639154e+00	5.525349e+00	4.280000e+00	-9.352000e-07	-1.465078e-03	5.936541e-03	
+0.000000e+00	6.000000e+00	4.639200e+00	2.500000e+00	2.500000e+00	-9.525000e-07	1.464980e-03	-5.936628e-03	
+0.000000e+00	7.000000e+00	4.639200e+00	2.500000e+00	4.280000e+00	-9.525000e-07	1.464980e-03	5.936628e-03	
+0.000000e+00	8.000000e+00	4.639254e+00	2.500000e+00	4.280000e+00	9.149000e-07	1.464947e-03	5.936630e-03	
+0.000000e+00	9.000000e+00	4.639254e+00	2.500000e+00	2.500000e+00	9.149000e-07	1.464947e-03	-5.936630e-03	
+0.000000e+00	1.000000e+01	2.500000e+00	3.383300e+00	3.390000e+00	-1.069336e-03	-6.432617e-03	0.000000e+00	
+0.000000e+00	1.100000e+01	3.390000e+00	4.642000e+00	4.280000e+00	4.004305e-03	7.397156e-04	5.051196e-03	
+0.000000e+00	1.200000e+01	3.390000e+00	4.642000e+00	2.500000e+00	4.004305e-03	7.397156e-04	-5.051196e-03	
+0.000000e+00	1.300000e+01	5.529181e+00	3.383300e+00	3.390000e+00	1.069573e-03	-6.432412e-03	0.000000e+00	
+0.000000e+00	1.400000e+01	4.639181e+00	4.642000e+00	2.500000e+00	-4.004268e-03	7.397473e-04	-5.051197e-03	
+0.000000e+00	1.500000e+01	4.639181e+00	4.642000e+00	4.280000e+00	-4.004268e-03	7.397473e-04	5.051197e-03	
+1.000000e+00	0.000000e+00	4.639177e+00	3.129300e+00	3.390000e+00	4.000000e-10	4.495463e-03	0.000000e+00	
+1.000000e+00	1.000000e+00	4.639254e+00	4.896049e+00	3.390000e+00	3.598460e-05	-4.478533e-03	0.000000e+00	
+1.000000e+00	2.000000e+00	4.639154e+00	4.896049e+00	3.390000e+00	-3.609910e-05	-4.478603e-03	0.000000e+00	
+1.000000e+00	3.000000e+00	4.639200e+00	3.129300e+00	3.390000e+00	-3.563530e-05	4.478863e-03	0.000000e+00	
+1.000000e+00	4.000000e+00	4.639254e+00	3.129300e+00	3.390000e+00	3.419620e-05	4.478327e-03	0.000000e+00	
+1.000000e+00	5.000000e+00	3.390000e+00	4.012700e+00	3.390000e+00	3.227208e-03	-2.219444e-03	0.000000e+00	
+1.000000e+00	6.000000e+00	4.639181e+00	4.012700e+00	3.390000e+00	-3.225752e-03	-2.218898e-03	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/pcp.Order3.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/pcp.Order3.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/pcp.Order3.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.728876e+02	
Index: tests/Fragmentations/Joining/heptan/post/pcp.Order3.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/pcp.Order3.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/pcp.Order3.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,24 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	5.888454e+00	2.500000e+00	4.280000e+00	7.000000e-10	4.157665e-04	4.253329e-03	
+0.000000e+00	1.000000e+00	5.888454e+00	2.500000e+00	2.500000e+00	7.000000e-10	4.157665e-04	-4.253329e-03	
+0.000000e+00	2.000000e+00	5.888500e+00	4.642000e+00	4.280000e+00	9.941000e-07	-4.148836e-04	4.253128e-03	
+0.000000e+00	3.000000e+00	5.888500e+00	4.642000e+00	2.500000e+00	9.941000e-07	-4.148836e-04	-4.253128e-03	
+0.000000e+00	4.000000e+00	5.888377e+00	4.642000e+00	2.500000e+00	-9.814000e-07	-4.148913e-04	-4.253132e-03	
+0.000000e+00	5.000000e+00	5.888377e+00	4.642000e+00	4.280000e+00	-9.814000e-07	-4.148913e-04	4.253132e-03	
+0.000000e+00	6.000000e+00	4.639200e+00	2.500000e+00	2.500000e+00	-8.611399e-04	5.642686e-04	-4.815024e-03	
+0.000000e+00	7.000000e+00	4.639200e+00	2.500000e+00	4.280000e+00	-8.611399e-04	5.642686e-04	4.815024e-03	
+0.000000e+00	8.000000e+00	5.888454e+00	2.500000e+00	4.280000e+00	8.611014e-04	5.642407e-04	4.815030e-03	
+0.000000e+00	9.000000e+00	5.888454e+00	2.500000e+00	2.500000e+00	8.611014e-04	5.642407e-04	-4.815030e-03	
+0.000000e+00	1.000000e+01	2.500000e+00	3.383300e+00	3.390000e+00	9.046200e-05	-6.874147e-03	0.000000e+00	
+0.000000e+00	1.100000e+01	3.390000e+00	4.642000e+00	4.280000e+00	3.144378e-03	8.890690e-04	4.489447e-03	
+0.000000e+00	1.200000e+01	3.390000e+00	4.642000e+00	2.500000e+00	3.144378e-03	8.890690e-04	-4.489447e-03	
+0.000000e+00	1.300000e+01	6.778458e+00	3.383300e+00	3.390000e+00	-9.022330e-05	-6.873950e-03	0.000000e+00	
+0.000000e+00	1.400000e+01	5.888458e+00	4.642000e+00	2.500000e+00	-3.144339e-03	8.890936e-04	-4.489443e-03	
+0.000000e+00	1.500000e+01	5.888458e+00	4.642000e+00	4.280000e+00	-3.144339e-03	8.890936e-04	4.489443e-03	
+1.000000e+00	0.000000e+00	5.888454e+00	3.129300e+00	3.390000e+00	-1.870000e-08	-1.176910e-02	0.000000e+00	
+1.000000e+00	1.000000e+00	5.888500e+00	4.012700e+00	3.390000e+00	3.676700e-05	1.179070e-02	0.000000e+00	
+1.000000e+00	2.000000e+00	5.888377e+00	4.012700e+00	3.390000e+00	-3.708020e-05	1.179048e-02	0.000000e+00	
+1.000000e+00	3.000000e+00	4.639200e+00	3.129300e+00	3.390000e+00	2.607450e-03	-5.545931e-03	0.000000e+00	
+1.000000e+00	4.000000e+00	5.888454e+00	3.129300e+00	3.390000e+00	-2.608874e-03	-5.546429e-03	0.000000e+00	
+1.000000e+00	5.000000e+00	3.390000e+00	4.012700e+00	3.390000e+00	5.866286e-03	4.021808e-03	0.000000e+00	
+1.000000e+00	6.000000e+00	5.888458e+00	4.012700e+00	3.390000e+00	-5.864766e-03	4.022310e-03	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/pcp.Order4.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/pcp.Order4.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/pcp.Order4.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.728851e+02	
Index: tests/Fragmentations/Joining/heptan/post/pcp.Order4.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/pcp.Order4.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/pcp.Order4.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,24 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	7.137700e+00	2.500000e+00	4.280000e+00	1.300000e-09	2.154601e-04	4.466759e-03	
+0.000000e+00	1.000000e+00	7.137700e+00	2.500000e+00	2.500000e+00	1.300000e-09	2.154601e-04	-4.466759e-03	
+0.000000e+00	2.000000e+00	5.888500e+00	4.642000e+00	4.280000e+00	1.192967e-04	-2.918528e-04	4.429048e-03	
+0.000000e+00	3.000000e+00	5.888500e+00	4.642000e+00	2.500000e+00	1.192967e-04	-2.918528e-04	-4.429048e-03	
+0.000000e+00	4.000000e+00	7.137654e+00	4.642000e+00	2.500000e+00	-1.192850e-04	-2.918607e-04	-4.429052e-03	
+0.000000e+00	5.000000e+00	7.137654e+00	4.642000e+00	4.280000e+00	-1.192850e-04	-2.918607e-04	4.429052e-03	
+0.000000e+00	6.000000e+00	4.639200e+00	2.500000e+00	2.500000e+00	-6.691878e-04	4.641376e-04	-4.921723e-03	
+0.000000e+00	7.000000e+00	4.639200e+00	2.500000e+00	4.280000e+00	-6.691878e-04	4.641376e-04	4.921723e-03	
+0.000000e+00	8.000000e+00	7.137677e+00	2.500000e+00	4.280000e+00	6.691505e-04	4.641111e-04	4.921728e-03	
+0.000000e+00	9.000000e+00	7.137677e+00	2.500000e+00	2.500000e+00	6.691505e-04	4.641111e-04	-4.921728e-03	
+0.000000e+00	1.000000e+01	2.500000e+00	3.383300e+00	3.390000e+00	3.120073e-04	-7.004284e-03	0.000000e+00	
+0.000000e+00	1.100000e+01	3.390000e+00	4.642000e+00	4.280000e+00	3.262578e-03	9.662806e-04	4.526925e-03	
+0.000000e+00	1.200000e+01	3.390000e+00	4.642000e+00	2.500000e+00	3.262578e-03	9.662806e-04	-4.526925e-03	
+0.000000e+00	1.300000e+01	8.027658e+00	3.383300e+00	3.390000e+00	-3.117682e-04	-7.004087e-03	0.000000e+00	
+0.000000e+00	1.400000e+01	7.137658e+00	4.642000e+00	2.500000e+00	-3.262538e-03	9.663047e-04	-4.526921e-03	
+0.000000e+00	1.500000e+01	7.137658e+00	4.642000e+00	4.280000e+00	-3.262538e-03	9.663047e-04	4.526921e-03	
+1.000000e+00	0.000000e+00	7.137700e+00	3.129300e+00	3.390000e+00	-4.320000e-08	-1.333015e-02	0.000000e+00	
+1.000000e+00	1.000000e+00	5.888500e+00	4.012700e+00	3.390000e+00	1.211890e-03	1.287359e-02	0.000000e+00	
+1.000000e+00	2.000000e+00	7.137654e+00	4.012700e+00	3.390000e+00	-1.212207e-03	1.287337e-02	0.000000e+00	
+1.000000e+00	3.000000e+00	4.639200e+00	3.129300e+00	3.390000e+00	4.442856e-03	-6.326401e-03	0.000000e+00	
+1.000000e+00	4.000000e+00	7.137677e+00	3.129300e+00	3.390000e+00	-4.444276e-03	-6.326892e-03	0.000000e+00	
+1.000000e+00	5.000000e+00	3.390000e+00	4.012700e+00	3.390000e+00	7.041872e-03	4.499316e-03	0.000000e+00	
+1.000000e+00	6.000000e+00	7.137658e+00	4.012700e+00	3.390000e+00	-7.040351e-03	4.499820e-03	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/post/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/pcp.energyfragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.728851e+02	
Index: tests/Fragmentations/Joining/heptan/post/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Joining/heptan/post/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/post/pcp.forcefragment.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,24 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	7.137700e+00	2.500000e+00	4.280000e+00	1.300000e-09	2.154601e-04	4.466759e-03	
+0.000000e+00	1.000000e+00	7.137700e+00	2.500000e+00	2.500000e+00	1.300000e-09	2.154601e-04	-4.466759e-03	
+0.000000e+00	2.000000e+00	5.888500e+00	4.642000e+00	4.280000e+00	1.192967e-04	-2.918528e-04	4.429048e-03	
+0.000000e+00	3.000000e+00	5.888500e+00	4.642000e+00	2.500000e+00	1.192967e-04	-2.918528e-04	-4.429048e-03	
+0.000000e+00	4.000000e+00	7.137654e+00	4.642000e+00	2.500000e+00	-1.192850e-04	-2.918607e-04	-4.429052e-03	
+0.000000e+00	5.000000e+00	7.137654e+00	4.642000e+00	4.280000e+00	-1.192850e-04	-2.918607e-04	4.429052e-03	
+0.000000e+00	6.000000e+00	4.639200e+00	2.500000e+00	2.500000e+00	-6.691878e-04	4.641376e-04	-4.921723e-03	
+0.000000e+00	7.000000e+00	4.639200e+00	2.500000e+00	4.280000e+00	-6.691878e-04	4.641376e-04	4.921723e-03	
+0.000000e+00	8.000000e+00	7.137677e+00	2.500000e+00	4.280000e+00	6.691505e-04	4.641111e-04	4.921728e-03	
+0.000000e+00	9.000000e+00	7.137677e+00	2.500000e+00	2.500000e+00	6.691505e-04	4.641111e-04	-4.921728e-03	
+0.000000e+00	1.000000e+01	2.500000e+00	3.383300e+00	3.390000e+00	3.120073e-04	-7.004284e-03	0.000000e+00	
+0.000000e+00	1.100000e+01	3.390000e+00	4.642000e+00	4.280000e+00	3.262578e-03	9.662806e-04	4.526925e-03	
+0.000000e+00	1.200000e+01	3.390000e+00	4.642000e+00	2.500000e+00	3.262578e-03	9.662806e-04	-4.526925e-03	
+0.000000e+00	1.300000e+01	8.027658e+00	3.383300e+00	3.390000e+00	-3.117682e-04	-7.004087e-03	0.000000e+00	
+0.000000e+00	1.400000e+01	7.137658e+00	4.642000e+00	2.500000e+00	-3.262538e-03	9.663047e-04	-4.526921e-03	
+0.000000e+00	1.500000e+01	7.137658e+00	4.642000e+00	4.280000e+00	-3.262538e-03	9.663047e-04	4.526921e-03	
+1.000000e+00	0.000000e+00	7.137700e+00	3.129300e+00	3.390000e+00	-4.320000e-08	-1.333015e-02	0.000000e+00	
+1.000000e+00	1.000000e+00	5.888500e+00	4.012700e+00	3.390000e+00	1.211890e-03	1.287359e-02	0.000000e+00	
+1.000000e+00	2.000000e+00	7.137654e+00	4.012700e+00	3.390000e+00	-1.212207e-03	1.287337e-02	0.000000e+00	
+1.000000e+00	3.000000e+00	4.639200e+00	3.129300e+00	3.390000e+00	4.442856e-03	-6.326401e-03	0.000000e+00	
+1.000000e+00	4.000000e+00	7.137677e+00	3.129300e+00	3.390000e+00	-4.444276e-03	-6.326892e-03	0.000000e+00	
+1.000000e+00	5.000000e+00	3.390000e+00	4.012700e+00	3.390000e+00	7.041872e-03	4.499316e-03	0.000000e+00	
+1.000000e+00	6.000000e+00	7.137658e+00	4.012700e+00	3.390000e+00	-7.040351e-03	4.499820e-03	0.000000e+00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-39.9767398336
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,121 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389953664	2.500000000	4.280000000	0.0000000000	-0.0029432715	0.0041658943
+0	1	3.389953664	2.500000000	2.500000000	0.0000000000	-0.0029432715	-0.0041658943
+0	2	2.500000000	3.758650838	3.390000000	-0.0041531263	0.0029465021	-0.0000000000
+0	3	4.279907327	3.758650838	3.390000000	0.0041531267	0.0029465024	0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	-0.0000000004	-0.0000064615	-0.0000000000
+MeanForce:	0.00407846077208
+0	0	3.389953664	2.500000000	4.280000000	0.0000000000	-0.0029432718	0.0041658948
+0	1	3.389953664	2.500000000	2.500000000	0.0000000000	-0.0029432718	-0.0041658948
+0	2	2.500000000	3.758650838	3.390000000	-0.0041531268	0.0029465024	0.0000000000
+0	3	4.279907327	3.758650838	3.390000000	0.0041531272	0.0029465027	0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	-0.0000000004	-0.0000064615	-0.0000000000
+MeanForce:	0.00407846123722
+0	0	3.389953664	2.500000000	4.280000000	0.0001567283	-0.0020681492	0.0033333115
+0	1	3.389953664	2.500000000	2.500000000	0.0001973616	-0.0013710173	-0.0021776475
+0	2	2.500000000	3.758650838	3.390000000	-0.0047406423	0.0035245941	0.0001061304
+0	3	4.279907327	3.758650838	3.390000000	0.0074756366	0.0052038149	0.0000649787
+1	0	3.389953664	3.129300000	3.390000000	-0.0030890841	-0.0052892425	-0.0013267731
+MeanForce:	0.00555821104705
+0	0	3.389953664	2.500000000	4.280000000	-0.0004647582	-0.0027128993	0.0038459091
+0	1	3.389953664	2.500000000	2.500000000	-0.0007437379	-0.0029408322	-0.0045593917
+0	2	2.500000000	3.758650838	3.390000000	-0.0043063593	0.0024231101	-0.0003336304
+0	3	4.279907327	3.758650838	3.390000000	0.0042707030	0.0032524989	-0.0000571621
+1	0	3.389953664	3.129300000	3.390000000	0.0012441524	-0.0000218776	0.0011042751
+MeanForce:	0.00443807130858
+0	0	3.389953664	2.500000000	4.280000000	-0.0000149295	-0.0040553624	0.0052490339
+0	1	3.389953664	2.500000000	2.500000000	0.0000511824	-0.0032644148	-0.0036641521
+0	2	2.500000000	3.758650838	3.390000000	-0.0036831603	0.0017690818	0.0002674258
+0	3	4.279907327	3.758650838	3.390000000	0.0038950623	0.0018923748	0.0002018715
+1	0	3.389953664	3.129300000	3.390000000	-0.0002481549	0.0036583206	-0.0020541791
+MeanForce:	0.00483471461086
+0	0	3.389953664	2.500000000	4.280000000	0.0002633580	-0.0034071399	0.0048504324
+0	1	3.389953664	2.500000000	2.500000000	0.0000095747	-0.0048198449	-0.0069282837
+0	2	2.500000000	3.758650838	3.390000000	-0.0045927619	0.0031388693	-0.0001666771
+0	3	4.279907327	3.758650838	3.390000000	0.0055595353	0.0036289155	0.0000876642
+1	0	3.389953664	3.129300000	3.390000000	-0.0012397061	0.0014592000	0.0021568641
+MeanForce:	0.00589249242064
+0	0	3.389953664	2.500000000	4.280000000	0.0002760898	-0.0008715245	0.0009401209
+0	1	3.389953664	2.500000000	2.500000000	0.0001353471	-0.0040236577	-0.0057817634
+0	2	2.500000000	3.758650838	3.390000000	-0.0024255214	0.0017535056	-0.0002655280
+0	3	4.279907327	3.758650838	3.390000000	0.0046960963	0.0030655595	-0.0001213373
+1	0	3.389953664	3.129300000	3.390000000	-0.0026820119	0.0000761171	0.0052285079
+MeanForce:	0.00456952186416
+0	0	3.389953664	2.500000000	4.280000000	-0.0005139238	-0.0028360869	0.0036070895
+0	1	3.389953664	2.500000000	2.500000000	0.0000008678	-0.0038962938	-0.0045678962
+0	2	2.500000000	3.758650838	3.390000000	-0.0044342837	0.0033263855	0.0005268747
+0	3	4.279907327	3.758650838	3.390000000	0.0043158799	0.0036063573	0.0000099882
+1	0	3.389953664	3.129300000	3.390000000	0.0006314597	-0.0002003622	0.0004239437
+MeanForce:	0.00452003287639
+0	0	3.389953664	2.500000000	4.280000000	0.0004615600	-0.0034621401	0.0042284199
+0	1	3.389953664	2.500000000	2.500000000	-0.0004319248	-0.0029065885	-0.0033025868
+0	2	2.500000000	3.758650838	3.390000000	-0.0042209033	0.0033020049	-0.0003755228
+0	3	4.279907327	3.758650838	3.390000000	0.0040676669	0.0031736528	0.0005185601
+1	0	3.389953664	3.129300000	3.390000000	0.0001236012	-0.0001069291	-0.0010688704
+MeanForce:	0.00430875589457
+0	0	3.389953664	2.500000000	4.280000000	0.0000209901	-0.0040181158	0.0045493226
+0	1	3.389953664	2.500000000	2.500000000	0.0003252435	-0.0033952135	-0.0046362661
+0	2	2.500000000	3.758650838	3.390000000	-0.0024618334	0.0019317895	-0.0003263800
+0	3	4.279907327	3.758650838	3.390000000	0.0051549548	0.0035924717	-0.0006371837
+1	0	3.389953664	3.129300000	3.390000000	-0.0030393550	0.0018890681	0.0010505072
+MeanForce:	0.00500336285598
+0	0	3.389953664	2.500000000	4.280000000	-0.0002150492	-0.0020959739	0.0023790177
+0	1	3.389953664	2.500000000	2.500000000	-0.0001092535	-0.0032107962	-0.0046726125
+0	2	2.500000000	3.758650838	3.390000000	-0.0071991246	0.0048674318	-0.0003127438
+0	3	4.279907327	3.758650838	3.390000000	0.0030173464	0.0021449245	-0.0004123658
+1	0	3.389953664	3.129300000	3.390000000	0.0045060809	-0.0017055862	0.0030187044
+MeanForce:	0.00539095293945
+0	0	3.389953664	2.500000000	4.280000000	-0.0001617062	-0.0038177801	0.0049907503
+0	1	3.389953664	2.500000000	2.500000000	-0.0002057020	-0.0044867132	-0.0061033297
+0	2	2.500000000	3.758650838	3.390000000	-0.0035644029	0.0023700620	-0.0001042967
+0	3	4.279907327	3.758650838	3.390000000	0.0006972537	0.0005980221	-0.0000605615
+1	0	3.389953664	3.129300000	3.390000000	0.0032345574	0.0053364092	0.0012774377
+MeanForce:	0.00508706509524
+0	0	3.389953664	2.500000000	4.280000000	0.0004668856	-0.0031752108	0.0044878359
+0	1	3.389953664	2.500000000	2.500000000	0.0007402702	-0.0029479376	-0.0037772420
+0	2	2.500000000	3.758650838	3.390000000	-0.0040036707	0.0034701084	0.0003326651
+0	3	4.279907327	3.758650838	3.390000000	0.0040366580	0.0026399669	0.0000567859
+1	0	3.389953664	3.129300000	3.390000000	-0.0012401431	0.0000130731	-0.0011000448
+MeanForce:	0.00443112488525
+0	0	3.389953664	2.500000000	4.280000000	0.0000149595	-0.0018187289	0.0030542005
+0	1	3.389953664	2.500000000	2.500000000	-0.0000510006	-0.0026261994	-0.0046770944
+0	2	2.500000000	3.758650838	3.390000000	-0.0046147622	0.0041277996	-0.0002720390
+0	3	4.279907327	3.758650838	3.390000000	0.0044086496	0.0040066477	-0.0002055433
+1	0	3.389953664	3.129300000	3.390000000	0.0002421536	-0.0036895190	0.0021004762
+MeanForce:	0.00506594035508
+0	0	3.389953664	2.500000000	4.280000000	-0.0002623366	-0.0024782115	0.0034781064
+0	1	3.389953664	2.500000000	2.500000000	-0.0000065565	-0.0010081155	-0.0013210336
+0	2	2.500000000	3.758650838	3.390000000	-0.0037126599	0.0027543419	0.0001670330
+0	3	4.279907327	3.758650838	3.390000000	0.0027334560	0.0022514007	-0.0000881235
+1	0	3.389953664	3.129300000	3.390000000	0.0012480971	-0.0015194156	-0.0022359824
+MeanForce:	0.00341725226171
+0	0	3.389953664	2.500000000	4.280000000	-0.0002853414	-0.0049349594	0.0072946154
+0	1	3.389953664	2.500000000	2.500000000	-0.0001311692	-0.0018372797	-0.0025186507
+0	2	2.500000000	3.758650838	3.390000000	-0.0058512747	0.0041188018	0.0002715581
+0	3	4.279907327	3.758650838	3.390000000	0.0036115140	0.0028270270	0.0001207132
+1	0	3.389953664	3.129300000	3.390000000	0.0026562713	-0.0001735897	-0.0051682360
+MeanForce:	0.00589884707892
+0	0	3.389953664	2.500000000	4.280000000	0.0005154174	-0.0030501757	0.0047255636
+0	1	3.389953664	2.500000000	2.500000000	-0.0000020317	-0.0019889245	-0.0037590276
+0	2	2.500000000	3.758650838	3.390000000	-0.0038713703	0.0025650328	-0.0005256898
+0	3	4.279907327	3.758650838	3.390000000	0.0039898595	0.0022867362	-0.0000103542
+1	0	3.389953664	3.129300000	3.390000000	-0.0006318750	0.0001873312	-0.0004304920
+MeanForce:	0.00399207986788
+0	0	3.389953664	2.500000000	4.280000000	-0.0004616775	-0.0024243984	0.0041014776
+0	1	3.389953664	2.500000000	2.500000000	0.0004342783	-0.0029764715	-0.0050277992
+0	2	2.500000000	3.758650838	3.390000000	-0.0040848138	0.0025900923	0.0003763527
+0	3	4.279907327	3.758650838	3.390000000	0.0042402713	0.0027203570	-0.0005190005
+1	0	3.389953664	3.129300000	3.390000000	-0.0001280584	0.0000904206	0.0010689694
+MeanForce:	0.00432839661965
+0	0	3.389953664	2.500000000	4.280000000	-0.0000166709	-0.0018709568	0.0037817018
+0	1	3.389953664	2.500000000	2.500000000	-0.0003229100	-0.0024890090	-0.0036918102
+0	2	2.500000000	3.758650838	3.390000000	-0.0058139472	0.0039383424	0.0003341197
+0	3	4.279907327	3.758650838	3.390000000	0.0031473076	0.0022937373	0.0006339114
+1	0	3.389953664	3.129300000	3.390000000	0.0030062205	-0.0018721139	-0.0010579226
+MeanForce:	0.00467109888571
+0	0	3.389953664	2.500000000	4.280000000	0.0002203983	-0.0037668685	0.0059276790
+0	1	3.389953664	2.500000000	2.500000000	0.0001101604	-0.0026753658	-0.0036579832
+0	2	2.500000000	3.758650838	3.390000000	-0.0010132738	0.0009514629	0.0003003457
+0	3	4.279907327	3.758650838	3.390000000	0.0052769058	0.0037383519	0.0004171598
+1	0	3.389953664	3.129300000	3.390000000	-0.0045941907	0.0017524195	-0.0029872013
+MeanForce:	0.00504315376937
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment00/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	1.10	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.04	0.00	0.00	0.00	0.02	0.00	0.02	0.02	0.00	0.00	0.00	0.00	0.00	
+Wall	1.17	0.09	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.06	0.00	0.00	0.00	0.04	0.00	0.04	0.04	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-39.9767398341
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,121 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	4.279931075	2.500000000	3.390000000	0.0041554983	-0.0029446206	0.0000000000
+0	1	3.389977412	3.758650838	4.280000000	-0.0000012184	0.0029423768	0.0041660062
+0	2	3.389977412	3.758650838	2.500000000	-0.0000012184	0.0029423768	-0.0041660062
+0	3	2.500000000	2.500033583	3.390000000	-0.0041557279	-0.0029428245	0.0000000000
+1	0	3.389977412	3.129350838	3.390000000	0.0000026663	0.0000026916	-0.0000000000
+MeanForce:	0.00407792474624
+0	0	4.279931075	2.500000000	3.390000000	0.0041554988	-0.0029446210	0.0000000000
+0	1	3.389977412	3.758650838	4.280000000	-0.0000012184	0.0029423771	0.0041660067
+0	2	3.389977412	3.758650838	2.500000000	-0.0000012184	0.0029423771	-0.0041660067
+0	3	2.500000000	2.500033583	3.390000000	-0.0041557284	-0.0029428249	0.0000000000
+1	0	3.389977412	3.129350838	3.390000000	0.0000026663	0.0000026916	-0.0000000000
+MeanForce:	0.00407792523452
+0	0	4.279931075	2.500000000	3.390000000	0.0043444027	-0.0030510304	-0.0000460536
+0	1	3.389977412	3.758650838	4.280000000	-0.0001366812	0.0041078348	0.0056397250
+0	2	3.389977412	3.758650838	2.500000000	-0.0006074432	0.0028862577	-0.0044788181
+0	3	2.500000000	2.500033583	3.390000000	-0.0050957307	-0.0030556661	-0.0005197858
+1	0	3.389977412	3.129350838	3.390000000	0.0014954524	-0.0008873959	-0.0005950676
+MeanForce:	0.00509049890888
+0	0	4.279931075	2.500000000	3.390000000	0.0030535495	-0.0025235115	-0.0002706606
+0	1	3.389977412	3.758650838	4.280000000	-0.0006897713	0.0020139568	0.0026554325
+0	2	3.389977412	3.758650838	2.500000000	-0.0002519082	0.0037312487	-0.0051807902
+0	3	2.500000000	2.500033583	3.390000000	-0.0069037688	-0.0045745522	0.0001750117
+1	0	3.389977412	3.129350838	3.390000000	0.0047918987	0.0013528581	0.0026210067
+MeanForce:	0.00553482248962
+0	0	4.279931075	2.500000000	3.390000000	0.0040830727	-0.0036386948	-0.0000643415
+0	1	3.389977412	3.758650838	4.280000000	-0.0003111500	0.0024361607	0.0033033846
+0	2	3.389977412	3.758650838	2.500000000	-0.0003484805	0.0033140815	-0.0047085341
+0	3	2.500000000	2.500033583	3.390000000	-0.0022110597	-0.0018452600	-0.0000978722
+1	0	3.389977412	3.129350838	3.390000000	-0.0012123825	-0.0002662874	0.0015673631
+MeanForce:	0.00404703661547
+0	0	4.279931075	2.500000000	3.390000000	0.0031942281	-0.0019460955	0.0004940717
+0	1	3.389977412	3.758650838	4.280000000	-0.0000180300	0.0044251344	0.0059426797
+0	2	3.389977412	3.758650838	2.500000000	-0.0001693778	0.0045931593	-0.0053288501
+0	3	2.500000000	2.500033583	3.390000000	-0.0032616227	-0.0018631250	0.0003443222
+1	0	3.389977412	3.129350838	3.390000000	0.0002548024	-0.0052090732	-0.0014522236
+MeanForce:	0.00548101712183
+0	0	4.279931075	2.500000000	3.390000000	0.0077963079	-0.0054205802	-0.0000036586
+0	1	3.389977412	3.758650838	4.280000000	0.0001017687	0.0026897526	0.0038147124
+0	2	3.389977412	3.758650838	2.500000000	0.0002597171	0.0032618199	-0.0044748217
+0	3	2.500000000	2.500033583	3.390000000	-0.0037617795	-0.0028248268	0.0001526926
+1	0	3.389977412	3.129350838	3.390000000	-0.0043960142	0.0022938344	0.0005110754
+MeanForce:	0.00587987613927
+0	0	4.279931075	2.500000000	3.390000000	0.0040481840	-0.0025387273	-0.0003537720
+0	1	3.389977412	3.758650838	4.280000000	0.0003552458	0.0022664835	0.0020830649
+0	2	3.389977412	3.758650838	2.500000000	0.0000721214	0.0047346219	-0.0065580596
+0	3	2.500000000	2.500033583	3.390000000	-0.0033995007	-0.0023827826	-0.0006395737
+1	0	3.389977412	3.129350838	3.390000000	-0.0010760505	-0.0020795954	0.0054683404
+MeanForce:	0.00522561039735
+0	0	4.279931075	2.500000000	3.390000000	0.0041591583	-0.0029696721	0.0000030964
+0	1	3.389977412	3.758650838	4.280000000	-0.0001225325	0.0035968092	0.0041359050
+0	2	3.389977412	3.758650838	2.500000000	-0.0000619976	0.0018103049	-0.0015569083
+0	3	2.500000000	2.500033583	3.390000000	-0.0040720513	-0.0027770739	0.0000623552
+1	0	3.389977412	3.129350838	3.390000000	0.0000974230	0.0003396320	-0.0026444483
+MeanForce:	0.00411575147167
+0	0	4.279931075	2.500000000	3.390000000	0.0038278415	-0.0033818440	0.0001418685
+0	1	3.389977412	3.758650838	4.280000000	0.0002192977	0.0038747670	0.0051308398
+0	2	3.389977412	3.758650838	2.500000000	-0.0000204468	0.0031980123	-0.0041292848
+0	3	2.500000000	2.500033583	3.390000000	-0.0052220037	-0.0045125367	-0.0000973137
+1	0	3.389977412	3.129350838	3.390000000	0.0011953112	0.0008216014	-0.0010461098
+MeanForce:	0.00509131548224
+0	0	4.279931075	2.500000000	3.390000000	0.0044613842	-0.0032981168	0.0006657318
+0	1	3.389977412	3.758650838	4.280000000	0.0003380963	0.0015162223	0.0026196160
+0	2	3.389977412	3.758650838	2.500000000	-0.0005115769	0.0023708475	-0.0033571557
+0	3	2.500000000	2.500033583	3.390000000	-0.0051982590	-0.0036959697	-0.0001890792
+1	0	3.389977412	3.129350838	3.390000000	0.0009103554	0.0031070167	0.0002608870
+MeanForce:	0.00448086362631
+0	0	4.279931075	2.500000000	3.390000000	0.0039655920	-0.0028376411	0.0000468186
+0	1	3.389977412	3.758650838	4.280000000	0.0001303199	0.0017630577	0.0026691443
+0	2	3.389977412	3.758650838	2.500000000	0.0006028581	0.0030000806	-0.0038563849
+0	3	2.500000000	2.500033583	3.390000000	-0.0032151883	-0.0028249918	0.0005162826
+1	0	3.389977412	3.129350838	3.390000000	-0.0014835817	0.0008994946	0.0006241393
+MeanForce:	0.00383115724708
+0	0	4.279931075	2.500000000	3.390000000	0.0052502375	-0.0033546379	0.0002722412
+0	1	3.389977412	3.758650838	4.280000000	0.0006994572	0.0038607258	0.0056616274
+0	2	3.389977412	3.758650838	2.500000000	0.0002448590	0.0021485037	-0.0031434246
+0	3	2.500000000	2.500033583	3.390000000	-0.0013277381	-0.0012427022	-0.0001745796
+1	0	3.389977412	3.129350838	3.390000000	-0.0048668156	-0.0014118893	-0.0026158645
+MeanForce:	0.00489396240823
+0	0	4.279931075	2.500000000	3.390000000	0.0042273839	-0.0022527419	0.0000631438
+0	1	3.389977412	3.758650838	4.280000000	0.0003115948	0.0034429731	0.0050212445
+0	2	3.389977412	3.758650838	2.500000000	0.0003453161	0.0025680261	-0.0036213692
+0	3	2.500000000	2.500033583	3.390000000	-0.0060718635	-0.0040182803	0.0001006106
+1	0	3.389977412	3.129350838	3.390000000	0.0011875687	0.0002600230	-0.0015636296
+MeanForce:	0.00492042081446
+0	0	4.279931075	2.500000000	3.390000000	0.0051019087	-0.0039381310	-0.0005035725
+0	1	3.389977412	3.758650838	4.280000000	0.0000142417	0.0014276153	0.0023368390
+0	2	3.389977412	3.758650838	2.500000000	0.0001647878	0.0012889180	-0.0029828840
+0	3	2.500000000	2.500033583	3.390000000	-0.0050373996	-0.0040209292	-0.0003514439
+1	0	3.389977412	3.129350838	3.390000000	-0.0002435385	0.0052425270	0.0015010615
+MeanForce:	0.00487406922734
+0	0	4.279931075	2.500000000	3.390000000	0.0003652370	-0.0003579995	0.0000036880
+0	1	3.389977412	3.758650838	4.280000000	-0.0001067830	0.0031966655	0.0045173977
+0	2	3.389977412	3.758650838	2.500000000	-0.0002623345	0.0026253274	-0.0038592399
+0	3	2.500000000	2.500033583	3.390000000	-0.0045505162	-0.0030585485	-0.0001534456
+1	0	3.389977412	3.129350838	3.390000000	0.0045543967	-0.0024054449	-0.0005084002
+MeanForce:	0.00427641715712
+0	0	4.279931075	2.500000000	3.390000000	0.0042699101	-0.0033584820	0.0003575535
+0	1	3.389977412	3.758650838	4.280000000	-0.0003626288	0.0035872685	0.0062333853
+0	2	3.389977412	3.758650838	2.500000000	-0.0000700768	0.0010902902	-0.0016884717
+0	3	2.500000000	2.500033583	3.390000000	-0.0049108814	-0.0035061248	0.0006473271
+1	0	3.389977412	3.129350838	3.390000000	0.0010736769	0.0021870481	-0.0055497942
+MeanForce:	0.00535721414943
+0	0	4.279931075	2.500000000	3.390000000	0.0041522840	-0.0029209271	-0.0000018686
+0	1	3.389977412	3.758650838	4.280000000	0.0001196220	0.0022902215	0.0041901891
+0	2	3.389977412	3.758650838	2.500000000	0.0000607726	0.0040326094	-0.0067308789
+0	3	2.500000000	2.500033583	3.390000000	-0.0042401346	-0.0031101062	-0.0000619770
+1	0	3.389977412	3.129350838	3.390000000	-0.0000925440	-0.0002917976	0.0026045355
+MeanForce:	0.00511628835338
+0	0	4.279931075	2.500000000	3.390000000	0.0044862365	-0.0025089762	-0.0001420980
+0	1	3.389977412	3.758650838	4.280000000	-0.0002224848	0.0020007189	0.0031898348
+0	2	3.389977412	3.758650838	2.500000000	0.0000175759	0.0026860675	-0.0042027960
+0	3	2.500000000	2.500033583	3.390000000	-0.0030637741	-0.0013626548	0.0000985235
+1	0	3.389977412	3.129350838	3.390000000	-0.0012175535	-0.0008151555	0.0010565358
+MeanForce:	0.0038125856326
+0	0	4.279931075	2.500000000	3.390000000	0.0038505269	-0.0025911312	-0.0006621881
+0	1	3.389977412	3.758650838	4.280000000	-0.0003415139	0.0043522158	0.0056815787
+0	2	3.389977412	3.758650838	2.500000000	0.0005137051	0.0035083981	-0.0049679242
+0	3	2.500000000	2.500033583	3.390000000	-0.0030983107	-0.0021804935	0.0001879456
+1	0	3.389977412	3.129350838	3.390000000	-0.0009244074	-0.0030889892	-0.0002394121
+MeanForce:	0.00499667298065
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment01/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	1.14	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.04	0.00	0.00	0.00	0.02	0.00	0.02	0.02	0.00	0.00	0.00	0.00	0.00	
+Wall	1.34	0.10	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.07	0.00	0.00	0.01	0.03	0.00	0.03	0.03	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-39.9767398341
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,121 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389953664	3.758650838	2.500000000	0.0000012184	0.0029423768	-0.0041660062
+0	1	3.389953664	3.758650838	4.280000000	0.0000012184	0.0029423768	0.0041660062
+0	2	4.279931075	2.500033583	3.390000000	0.0041557279	-0.0029428245	0.0000000000
+0	3	2.500000000	2.500000000	3.390000000	-0.0041554983	-0.0029446206	0.0000000000
+1	0	3.389953664	3.129350838	3.390000000	-0.0000026663	0.0000026916	-0.0000000000
+MeanForce:	0.00407792474624
+0	0	3.389953664	3.758650838	2.500000000	0.0000012184	0.0029423771	-0.0041660067
+0	1	3.389953664	3.758650838	4.280000000	0.0000012184	0.0029423771	0.0041660067
+0	2	4.279931075	2.500033583	3.390000000	0.0041557284	-0.0029428249	0.0000000000
+0	3	2.500000000	2.500000000	3.390000000	-0.0041554988	-0.0029446210	0.0000000000
+1	0	3.389953664	3.129350838	3.390000000	-0.0000026663	0.0000026916	-0.0000000000
+MeanForce:	0.00407792523452
+0	0	3.389953664	3.758650838	2.500000000	0.0001528977	0.0038801947	-0.0064951579
+0	1	3.389953664	3.758650838	4.280000000	0.0000453113	0.0026581653	0.0045406175
+0	2	4.279931075	2.500033583	3.390000000	0.0033648671	-0.0024301382	-0.0001605446
+0	3	2.500000000	2.500000000	3.390000000	-0.0049706088	-0.0037071045	-0.0000554793
+1	0	3.389953664	3.129350838	3.390000000	0.0014075326	-0.0004011173	0.0021705644
+MeanForce:	0.00516035826594
+0	0	3.389953664	3.758650838	2.500000000	-0.0006770373	0.0035310579	-0.0051895333
+0	1	3.389953664	3.758650838	4.280000000	0.0000260726	0.0029773380	0.0045757380
+0	2	4.279931075	2.500033583	3.390000000	0.0049658662	-0.0036268108	0.0004362018
+0	3	2.500000000	2.500000000	3.390000000	-0.0033692058	-0.0020406284	-0.0002647896
+1	0	3.389953664	3.129350838	3.390000000	-0.0009456956	-0.0008409567	0.0004423832
+MeanForce:	0.00464514537258
+0	0	3.389953664	3.758650838	2.500000000	0.0000829948	0.0017402424	-0.0026163762
+0	1	3.389953664	3.758650838	4.280000000	0.0005735233	0.0018826782	0.0035473304
+0	2	4.279931075	2.500033583	3.390000000	0.0052823519	-0.0035072234	0.0006156190
+0	3	2.500000000	2.500000000	3.390000000	-0.0050510875	-0.0038141030	0.0001220606
+1	0	3.389953664	3.129350838	3.390000000	-0.0008877825	0.0036984058	-0.0016686339
+MeanForce:	0.00481089802216
+0	0	3.389953664	3.758650838	2.500000000	0.0001664797	0.0042935275	-0.0060269944
+0	1	3.389953664	3.758650838	4.280000000	0.0006464421	0.0026096876	0.0027663976
+0	2	4.279931075	2.500033583	3.390000000	0.0047852114	-0.0029919887	-0.0002000234
+0	3	2.500000000	2.500000000	3.390000000	-0.0028952484	-0.0022314721	-0.0006812061
+1	0	3.389953664	3.129350838	3.390000000	-0.0027028848	-0.0016797542	0.0041418263
+MeanForce:	0.00516962387461
+0	0	3.389953664	3.758650838	2.500000000	-0.0000153963	0.0031510206	-0.0043453592
+0	1	3.389953664	3.758650838	4.280000000	-0.0000630291	0.0035416773	0.0047370733
+0	2	4.279931075	2.500033583	3.390000000	0.0061606940	-0.0044831475	-0.0001049122
+0	3	2.500000000	2.500000000	3.390000000	-0.0063247343	-0.0045435415	-0.0000571562
+1	0	3.389953664	3.129350838	3.390000000	0.0002424658	0.0023339910	-0.0002296457
+MeanForce:	0.00580962223879
+0	0	3.389953664	3.758650838	2.500000000	0.0001786579	0.0018606238	-0.0026605707
+0	1	3.389953664	3.758650838	4.280000000	0.0003799686	0.0045803440	0.0066456214
+0	2	4.279931075	2.500033583	3.390000000	0.0048954957	-0.0037207648	0.0001648765
+0	3	2.500000000	2.500000000	3.390000000	-0.0025092002	-0.0024207087	-0.0000303705
+1	0	3.389953664	3.129350838	3.390000000	-0.0029449221	-0.0002994943	-0.0041195568
+MeanForce:	0.00520845501225
+0	0	3.389953664	3.758650838	2.500000000	-0.0003223867	0.0039595059	-0.0046053213
+0	1	3.389953664	3.758650838	4.280000000	0.0000137003	0.0035462406	0.0045373765
+0	2	4.279931075	2.500033583	3.390000000	0.0019338787	-0.0018858609	0.0004202234
+0	3	2.500000000	2.500000000	3.390000000	-0.0051177080	-0.0039253040	0.0000906132
+1	0	3.389953664	3.129350838	3.390000000	0.0034925157	-0.0016945815	-0.0004428917
+MeanForce:	0.00498638421567
+0	0	3.389953664	3.758650838	2.500000000	0.0000867713	0.0027829122	-0.0042906535
+0	1	3.389953664	3.758650838	4.280000000	-0.0001022270	0.0010592857	0.0016401973
+0	2	4.279931075	2.500033583	3.390000000	0.0054715025	-0.0046820596	-0.0002007875
+0	3	2.500000000	2.500000000	3.390000000	-0.0036700456	-0.0033893416	-0.0000088840
+1	0	3.389953664	3.129350838	3.390000000	-0.0017860012	0.0042292033	0.0028601277
+MeanForce:	0.00493575590012
+0	0	3.389953664	3.758650838	2.500000000	-0.0005034452	0.0016229760	-0.0030475517
+0	1	3.389953664	3.758650838	4.280000000	-0.0000917932	0.0024024772	0.0033959118
+0	2	4.279931075	2.500033583	3.390000000	0.0027682392	-0.0023594684	-0.0001710319
+0	3	2.500000000	2.500000000	3.390000000	-0.0060847113	-0.0042839771	-0.0005933502
+1	0	3.389953664	3.129350838	3.390000000	0.0039117106	0.0026179924	0.0004160220
+MeanForce:	0.00469638109872
+0	0	3.389953664	3.758650838	2.500000000	-0.0001495086	0.0019702933	-0.0018015036
+0	1	3.389953664	3.758650838	4.280000000	-0.0000432750	0.0032288998	0.0037880413
+0	2	4.279931075	2.500033583	3.390000000	0.0049430748	-0.0034527870	0.0001629273
+0	3	2.500000000	2.500000000	3.390000000	-0.0033309276	-0.0021777893	0.0000541408
+1	0	3.389953664	3.129350838	3.390000000	-0.0014193636	0.0004313832	-0.0022036058
+MeanForce:	0.00406395922539
+0	0	3.389953664	3.758650838	2.500000000	0.0006761965	0.0023462012	-0.0031346064
+0	1	3.389953664	3.758650838	4.280000000	-0.0000239677	0.0029072501	0.0037555547
+0	2	4.279931075	2.500033583	3.390000000	0.0033398611	-0.0022532054	-0.0004363394
+0	3	2.500000000	2.500000000	3.390000000	-0.0049335713	-0.0038445385	0.0002659300
+1	0	3.389953664	3.129350838	3.390000000	0.0009414815	0.0008442925	-0.0004505389
+MeanForce:	0.00407558820533
+0	0	3.389953664	3.758650838	2.500000000	-0.0000845215	0.0041218860	-0.0056815540
+0	1	3.389953664	3.758650838	4.280000000	-0.0005749340	0.0040049243	0.0047830313
+0	2	4.279931075	2.500033583	3.390000000	0.0030165852	-0.0023679130	-0.0006059871
+0	3	2.500000000	2.500000000	3.390000000	-0.0032512743	-0.0020736722	-0.0001187426
+1	0	3.389953664	3.129350838	3.390000000	0.0008941447	-0.0036852251	0.0016232525
+MeanForce:	0.00503002776985
+0	0	3.389953664	3.758650838	2.500000000	-0.0001569500	0.0015566994	-0.0022563722
+0	1	3.389953664	3.758650838	4.280000000	-0.0006500405	0.0032650072	0.0055660661
+0	2	4.279931075	2.500033583	3.390000000	0.0035313438	-0.0028944984	0.0001999726
+0	3	2.500000000	2.500000000	3.390000000	-0.0054025265	-0.0036481003	0.0006915934
+1	0	3.389953664	3.129350838	3.390000000	0.0026781732	0.0017208920	-0.0042012599
+MeanForce:	0.00512568134085
+0	0	3.389953664	3.758650838	2.500000000	0.0000178403	0.0027337307	-0.0039866734
+0	1	3.389953664	3.758650838	4.280000000	0.0000655548	0.0023398763	0.0035912551
+0	2	4.279931075	2.500033583	3.390000000	0.0021055906	-0.0013736300	0.0001039052
+0	3	2.500000000	2.500000000	3.390000000	-0.0019337740	-0.0013106954	0.0000563264
+1	0	3.389953664	3.129350838	3.390000000	-0.0002552117	-0.0023892816	0.0002351867
+MeanForce:	0.00327761162319
+0	0	3.389953664	3.758650838	2.500000000	-0.0001809270	0.0040052480	-0.0056449761
+0	1	3.389953664	3.758650838	4.280000000	-0.0003677336	0.0012563986	0.0016278980
+0	2	4.279931075	2.500033583	3.390000000	0.0034043040	-0.0021603669	-0.0001634289
+0	3	2.500000000	2.500000000	3.390000000	-0.0057880379	-0.0034503093	0.0000296130
+1	0	3.389953664	3.129350838	3.390000000	0.0029323946	0.0003490296	0.0041508940
+MeanForce:	0.00497615404091
+0	0	3.389953664	3.758650838	2.500000000	0.0003203470	0.0019282280	-0.0037247175
+0	1	3.389953664	3.758650838	4.280000000	-0.0000126913	0.0023371085	0.0037910073
+0	2	4.279931075	2.500033583	3.390000000	0.0063362992	-0.0039629948	-0.0004283939
+0	3	2.500000000	2.500000000	3.390000000	-0.0031782485	-0.0019535539	-0.0000890391
+1	0	3.389953664	3.129350838	3.390000000	-0.0034657065	0.0016512122	0.0004511431
+MeanForce:	0.00474857630351
+0	0	3.389953664	3.758650838	2.500000000	-0.0000847262	0.0031040284	-0.0040472175
+0	1	3.389953664	3.758650838	4.280000000	0.0001047374	0.0047742192	0.0066087009
+0	2	4.279931075	2.500033583	3.390000000	0.0028002462	-0.0011911345	0.0001942941
+0	3	2.500000000	2.500000000	3.390000000	-0.0046495953	-0.0025047491	0.0000078243
+1	0	3.389953664	3.129350838	3.390000000	0.0018293380	-0.0041823640	-0.0027636018
+MeanForce:	0.00538431116411
+0	0	3.389953664	3.758650838	2.500000000	0.0005146407	0.0042602050	-0.0052714644
+0	1	3.389953664	3.758650838	4.280000000	0.0000963117	0.0034770088	0.0049287853
+0	2	4.279931075	2.500033583	3.390000000	0.0055361831	-0.0035126458	0.0001734259
+0	3	2.500000000	2.500000000	3.390000000	-0.0021769613	-0.0015693669	0.0005809127
+1	0	3.389953664	3.129350838	3.390000000	-0.0039701742	-0.0026552011	-0.0004116595
+MeanForce:	0.00538567630278
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment02/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	1.11	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.04	0.00	0.00	0.00	0.02	0.00	0.01	0.01	0.00	0.00	0.00	0.00	0.00	
+Wall	1.18	0.07	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.05	0.00	0.00	0.00	0.03	0.00	0.02	0.02	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-39.9767398341
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,121 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	4.279931075	3.758617254	3.390000000	0.0041557278	0.0029428245	0.0000000000
+0	1	3.389953664	2.500000000	2.500000000	0.0000012184	-0.0029423768	-0.0041660062
+0	2	3.389953664	2.500000000	4.280000000	0.0000012184	-0.0029423768	0.0041660062
+0	3	2.500000000	3.758650838	3.390000000	-0.0041554986	0.0029446209	0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	-0.0000026661	-0.0000026919	-0.0000000000
+MeanForce:	0.00407792482804
+0	0	4.279931075	3.758617254	3.390000000	0.0041557283	0.0029428249	-0.0000000000
+0	1	3.389953664	2.500000000	2.500000000	0.0000012184	-0.0029423771	-0.0041660067
+0	2	3.389953664	2.500000000	4.280000000	0.0000012184	-0.0029423771	0.0041660067
+0	3	2.500000000	3.758650838	3.390000000	-0.0041554991	0.0029446213	0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	-0.0000026661	-0.0000026919	-0.0000000000
+MeanForce:	0.00407792531632
+0	0	4.279931075	3.758617254	3.390000000	0.0032630734	0.0025255414	-0.0001478475
+0	1	3.389953664	2.500000000	2.500000000	-0.0002584299	-0.0042319998	-0.0063055955
+0	2	3.389953664	2.500000000	4.280000000	-0.0005693066	-0.0013588310	0.0022606909
+0	3	2.500000000	3.758650838	3.390000000	-0.0052821247	0.0033657904	0.0001734974
+1	0	3.389953664	3.129300000	3.390000000	0.0028467878	-0.0003005010	0.0040192547
+MeanForce:	0.00512519660429
+0	0	4.279931075	3.758617254	3.390000000	0.0024792357	0.0018236661	0.0003891366
+0	1	3.389953664	2.500000000	2.500000000	-0.0006980627	-0.0026253610	-0.0037102970
+0	2	3.389953664	2.500000000	4.280000000	-0.0001787431	-0.0041880864	0.0061826996
+0	3	2.500000000	3.758650838	3.390000000	-0.0062843073	0.0038912455	-0.0001323251
+1	0	3.389953664	3.129300000	3.390000000	0.0046818774	0.0010985357	-0.0027292140
+MeanForce:	0.00561853864018
+0	0	4.279931075	3.758617254	3.390000000	0.0038211056	0.0027345549	-0.0006656754
+0	1	3.389953664	2.500000000	2.500000000	-0.0000730966	-0.0038433693	-0.0059433675
+0	2	3.389953664	2.500000000	4.280000000	0.0000216914	-0.0026903340	0.0028846774
+0	3	2.500000000	3.758650838	3.390000000	-0.0050781857	0.0035876200	-0.0007653885
+1	0	3.389953664	3.129300000	3.390000000	0.0013084853	0.0002115284	0.0044897540
+MeanForce:	0.00534286964915
+0	0	4.279931075	3.758617254	3.390000000	0.0045986599	0.0034499934	-0.0001946949
+0	1	3.389953664	2.500000000	2.500000000	0.0001699046	-0.0040570939	-0.0057367800
+0	2	3.389953664	2.500000000	4.280000000	-0.0002193363	-0.0046352765	0.0065523348
+0	3	2.500000000	3.758650838	3.390000000	-0.0029763958	0.0022676521	0.0001911616
+1	0	3.389953664	3.129300000	3.390000000	-0.0015728325	0.0029747249	-0.0008120216
+MeanForce:	0.00560361093747
+0	0	4.279931075	3.758617254	3.390000000	0.0047440256	0.0030498470	0.0003865421
+0	1	3.389953664	2.500000000	2.500000000	0.0001692945	-0.0044328339	-0.0059812113
+0	2	3.389953664	2.500000000	4.280000000	0.0006057541	-0.0028524030	0.0040808808
+0	3	2.500000000	3.758650838	3.390000000	-0.0047470199	0.0036001766	-0.0000536959
+1	0	3.389953664	3.129300000	3.390000000	-0.0007720543	0.0006352134	0.0015674844
+MeanForce:	0.00518652592666
+0	0	4.279931075	3.758617254	3.390000000	0.0048648821	0.0040915659	-0.0000963021
+0	1	3.389953664	2.500000000	2.500000000	0.0001450209	-0.0018282953	-0.0026753321
+0	2	3.389953664	2.500000000	4.280000000	-0.0002387735	-0.0025984163	0.0039584111
+0	3	2.500000000	3.758650838	3.390000000	-0.0067450048	0.0053603454	0.0002926071
+1	0	3.389953664	3.129300000	3.390000000	0.0019738753	-0.0050251996	-0.0014793841
+MeanForce:	0.00571213910635
+0	0	4.279931075	3.758617254	3.390000000	0.0067392684	0.0040692379	-0.0001303067
+0	1	3.389953664	2.500000000	2.500000000	0.0001667300	-0.0026893812	-0.0039971739
+0	2	3.389953664	2.500000000	4.280000000	-0.0000548309	-0.0030464156	0.0044653693
+0	3	2.500000000	3.758650838	3.390000000	-0.0046564294	0.0026828690	0.0000925396
+1	0	3.389953664	3.129300000	3.390000000	-0.0021947380	-0.0010163101	-0.0004304283
+MeanForce:	0.00518629264884
+0	0	4.279931075	3.758617254	3.390000000	0.0030611925	0.0020385348	-0.0000278828
+0	1	3.389953664	2.500000000	2.500000000	0.0000366781	-0.0039719237	-0.0041478533
+0	2	3.389953664	2.500000000	4.280000000	-0.0002705607	-0.0040476764	0.0045044202
+0	3	2.500000000	3.758650838	3.390000000	-0.0043455883	0.0027804785	0.0002783553
+1	0	3.389953664	3.129300000	3.390000000	0.0015182784	0.0032005868	-0.0006070395
+MeanForce:	0.00484868882793
+0	0	4.279931075	3.758617254	3.390000000	0.0059971997	0.0047694255	0.0002850298
+0	1	3.389953664	2.500000000	2.500000000	-0.0004966035	-0.0031322089	-0.0040950434
+0	2	3.389953664	2.500000000	4.280000000	0.0000668412	-0.0025708096	0.0033043914
+0	3	2.500000000	3.758650838	3.390000000	-0.0034852801	0.0026842177	-0.0002798630
+1	0	3.389953664	3.129300000	3.390000000	-0.0020821574	-0.0017506247	0.0007854851
+MeanForce:	0.00485477606046
+0	0	4.279931075	3.758617254	3.390000000	0.0050431946	0.0033537011	0.0001482986
+0	1	3.389953664	2.500000000	2.500000000	0.0002532279	-0.0016185491	-0.0019867504
+0	2	3.389953664	2.500000000	4.280000000	0.0005828158	-0.0044980925	0.0060293312
+0	3	2.500000000	3.758650838	3.390000000	-0.0030180570	0.0025107962	-0.0001708904
+1	0	3.389953664	3.129300000	3.390000000	-0.0028611812	0.0002521444	-0.0040199892
+MeanForce:	0.005009714307
+0	0	4.279931075	3.758617254	3.390000000	0.0057980560	0.0040347492	-0.0003961115
+0	1	3.389953664	2.500000000	2.500000000	0.0007036492	-0.0032648873	-0.0046276749
+0	2	3.389953664	2.500000000	4.280000000	0.0001728609	-0.0016672297	0.0021096821
+0	3	2.500000000	3.758650838	3.390000000	-0.0019933720	0.0019606972	0.0001322218
+1	0	3.389953664	3.129300000	3.390000000	-0.0046811940	-0.0010633294	0.0027818824
+MeanForce:	0.00476475639188
+0	0	4.279931075	3.758617254	3.390000000	0.0044979340	0.0031589068	0.0006692175
+0	1	3.389953664	2.500000000	2.500000000	0.0000746628	-0.0020087959	-0.0023561107
+0	2	3.389953664	2.500000000	4.280000000	-0.0000201713	-0.0031773260	0.0054398382
+0	3	2.500000000	3.758650838	3.390000000	-0.0032346684	0.0023046244	0.0007591250
+1	0	3.389953664	3.129300000	3.390000000	-0.0013177571	-0.0002774093	-0.0045120699
+MeanForce:	0.00473724346673
+0	0	4.279931075	3.758617254	3.390000000	0.0037100975	0.0024332882	0.0001956296
+0	1	3.389953664	2.500000000	2.500000000	-0.0001648384	-0.0018119021	-0.0025694196
+0	2	3.389953664	2.500000000	4.280000000	0.0002213414	-0.0012068097	0.0017166451
+0	3	2.500000000	3.758650838	3.390000000	-0.0053204414	0.0036117793	-0.0001939834
+1	0	3.389953664	3.129300000	3.390000000	0.0015538409	-0.0030263558	0.0008511283
+MeanForce:	0.00392796700727
+0	0	4.279931075	3.758617254	3.390000000	0.0035671000	0.0028327207	-0.0003844753
+0	1	3.389953664	2.500000000	2.500000000	-0.0001625231	-0.0014270440	-0.0023123421
+0	2	3.389953664	2.500000000	4.280000000	-0.0006035576	-0.0030336331	0.0042546712
+0	3	2.500000000	3.758650838	3.390000000	-0.0035603540	0.0022863351	0.0000526477
+1	0	3.389953664	3.129300000	3.390000000	0.0007593346	-0.0006583788	-0.0016105015
+MeanForce:	0.00373669042313
+0	0	4.279931075	3.758617254	3.390000000	0.0034399942	0.0017936059	0.0000975144
+0	1	3.389953664	2.500000000	2.500000000	-0.0001431777	-0.0040371488	-0.0056236433
+0	2	3.389953664	2.500000000	4.280000000	0.0002440812	-0.0032888939	0.0043757700
+0	3	2.500000000	3.758650838	3.390000000	-0.0014628639	0.0004727102	-0.0002843757
+1	0	3.389953664	3.129300000	3.390000000	-0.0020780338	0.0050597267	0.0014347346
+MeanForce:	0.00470052218412
+0	0	4.279931075	3.758617254	3.390000000	0.0015230958	0.0017732064	0.0001290060
+0	1	3.389953664	2.500000000	2.500000000	-0.0001658582	-0.0031969690	-0.0043352923
+0	2	3.389953664	2.500000000	4.280000000	0.0000568521	-0.0028387204	0.0038663268
+0	3	2.500000000	3.758650838	3.390000000	-0.0036510729	0.0032083963	-0.0000923706
+1	0	3.389953664	3.129300000	3.390000000	0.0022369833	0.0010540867	0.0004323302
+MeanForce:	0.00397977237331
+0	0	4.279931075	3.758617254	3.390000000	0.0052290237	0.0038365012	0.0000271206
+0	1	3.389953664	2.500000000	2.500000000	-0.0000358143	-0.0019200460	-0.0041860679
+0	2	3.389953664	2.500000000	4.280000000	0.0002699620	-0.0018401563	0.0038193292
+0	3	2.500000000	3.758650838	3.390000000	-0.0039700947	0.0031110285	-0.0002796873
+1	0	3.389953664	3.129300000	3.390000000	-0.0014930767	-0.0031873274	0.0006193054
+MeanForce:	0.00479290448263
+0	0	4.279931075	3.758617254	3.390000000	0.0022644462	0.0010875851	-0.0002842023
+0	1	3.389953664	2.500000000	2.500000000	0.0005011667	-0.0027507647	-0.0042366431
+0	2	3.389953664	2.500000000	4.280000000	-0.0000649876	-0.0033094660	0.0050211259
+0	3	2.500000000	3.758650838	3.390000000	-0.0048261937	0.0032021968	0.0002804248
+1	0	3.389953664	3.129300000	3.390000000	0.0021255684	0.0017704489	-0.0007807054
+MeanForce:	0.00445826471602
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment03/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	1.08	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.04	0.00	0.00	0.00	0.03	0.00	0.03	0.03	0.00	0.00	0.00	0.00	0.00	
+Wall	1.13	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.04	0.00	0.00	0.00	0.03	0.00	0.02	0.02	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-39.9767398341
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,121 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	2.500000000	3.758617254	3.390000000	-0.0041558228	0.0029427492	0.0000000000
+0	1	3.389977412	2.500000000	4.280000000	-0.0000011697	-0.0029423410	0.0041660107
+0	2	3.389977412	2.500000000	2.500000000	-0.0000011697	-0.0029423410	-0.0041660107
+0	3	4.279932025	3.758649494	3.390000000	0.0041556030	0.0029444739	0.0000000000
+1	0	3.389977412	3.129300000	3.390000000	0.0000025591	-0.0000025412	-0.0000000000
+MeanForce:	0.00407788842568
+0	0	2.500000000	3.758617254	3.390000000	-0.0041558233	0.0029427496	0.0000000000
+0	1	3.389977412	2.500000000	4.280000000	-0.0000011697	-0.0029423413	0.0041660112
+0	2	3.389977412	2.500000000	2.500000000	-0.0000011697	-0.0029423413	-0.0041660112
+0	3	4.279932025	3.758649494	3.390000000	0.0041556035	0.0029444742	0.0000000000
+1	0	3.389977412	3.129300000	3.390000000	0.0000025591	-0.0000025412	-0.0000000000
+MeanForce:	0.0040778889024
+0	0	2.500000000	3.758617254	3.390000000	-0.0023600293	0.0014295472	0.0002834232
+0	1	3.389977412	2.500000000	4.280000000	-0.0003827370	-0.0027882725	0.0041229641
+0	2	3.389977412	2.500000000	2.500000000	-0.0001829645	-0.0025679221	-0.0034387853
+0	3	4.279932025	3.758649494	3.390000000	0.0059498988	0.0043681410	0.0000886082
+1	0	3.389977412	3.129300000	3.390000000	-0.0030241681	-0.0004414936	-0.0010562102
+MeanForce:	0.00453534330102
+0	0	2.500000000	3.758617254	3.390000000	-0.0055283298	0.0041293339	0.0004514816
+0	1	3.389977412	2.500000000	4.280000000	-0.0001573494	-0.0034721400	0.0053007429
+0	2	3.389977412	2.500000000	2.500000000	-0.0003089915	-0.0014704727	-0.0014238210
+0	3	4.279932025	3.758649494	3.390000000	0.0028389711	0.0025557857	0.0006007911
+1	0	3.389977412	3.129300000	3.390000000	0.0031556996	-0.0017425068	-0.0049291946
+MeanForce:	0.00505945599413
+0	0	2.500000000	3.758617254	3.390000000	-0.0028630959	0.0018564809	-0.0003074888
+0	1	3.389977412	2.500000000	4.280000000	0.0003365583	-0.0029460626	0.0039604240
+0	2	3.389977412	2.500000000	2.500000000	0.0000272332	-0.0012517560	-0.0018747530
+0	3	4.279932025	3.758649494	3.390000000	0.0040381355	0.0024288929	-0.0000012779
+1	0	3.389977412	3.129300000	3.390000000	-0.0015388311	-0.0000875552	-0.0017769043
+MeanForce:	0.00353851750439
+0	0	2.500000000	3.758617254	3.390000000	-0.0036867138	0.0019537749	-0.0002119392
+0	1	3.389977412	2.500000000	4.280000000	-0.0001170619	-0.0041827622	0.0050028144
+0	2	3.389977412	2.500000000	2.500000000	-0.0005148079	-0.0045744371	-0.0055850284
+0	3	4.279932025	3.758649494	3.390000000	0.0020242229	0.0012212116	0.0001800469
+1	0	3.389977412	3.129300000	3.390000000	0.0022943606	0.0055822127	0.0006141062
+MeanForce:	0.00527497787338
+0	0	2.500000000	3.758617254	3.390000000	-0.0051621615	0.0030927256	0.0003859226
+0	1	3.389977412	2.500000000	4.280000000	0.0000443947	-0.0039602754	0.0056382846
+0	2	3.389977412	2.500000000	2.500000000	0.0002772385	-0.0027731529	-0.0034275539
+0	3	4.279932025	3.758649494	3.390000000	0.0054571723	0.0030721598	0.0001512631
+1	0	3.389977412	3.129300000	3.390000000	-0.0006166439	0.0005685430	-0.0027479164
+MeanForce:	0.00529507481095
+0	0	2.500000000	3.758617254	3.390000000	-0.0050281984	0.0034363436	0.0001006883
+0	1	3.389977412	2.500000000	4.280000000	-0.0006700480	-0.0037012859	0.0045968131
+0	2	3.389977412	2.500000000	2.500000000	0.0001229243	-0.0025571946	-0.0035698932
+0	3	4.279932025	3.758649494	3.390000000	0.0029732739	0.0023686339	-0.0006863057
+1	0	3.389977412	3.129300000	3.390000000	0.0026020482	0.0004535030	-0.0004413025
+MeanForce:	0.00459289628751
+0	0	2.500000000	3.758617254	3.390000000	-0.0068445385	0.0043981367	-0.0004192712
+0	1	3.389977412	2.500000000	4.280000000	-0.0002417716	-0.0015850850	0.0024327641
+0	2	3.389977412	2.500000000	2.500000000	-0.0006088689	-0.0024486279	-0.0041177661
+0	3	4.279932025	3.758649494	3.390000000	0.0043299261	0.0032307134	-0.0000497656
+1	0	3.389977412	3.129300000	3.390000000	0.0033652529	-0.0035951372	0.0021540388
+MeanForce:	0.00533342325575
+0	0	2.500000000	3.758617254	3.390000000	-0.0041168858	0.0025319683	0.0000738472
+0	1	3.389977412	2.500000000	4.280000000	-0.0001734001	-0.0038395185	0.0064905978
+0	2	3.389977412	2.500000000	2.500000000	-0.0001792256	-0.0023612130	-0.0042333315
+0	3	4.279932025	3.758649494	3.390000000	0.0031500929	0.0020962983	0.0000815151
+1	0	3.389977412	3.129300000	3.390000000	0.0013194186	0.0015724650	-0.0024126286
+MeanForce:	0.00483599791503
+0	0	2.500000000	3.758617254	3.390000000	-0.0040360024	0.0032181345	-0.0003994144
+0	1	3.389977412	2.500000000	4.280000000	0.0002903355	-0.0044837242	0.0059618385
+0	2	3.389977412	2.500000000	2.500000000	-0.0001735360	-0.0026450959	-0.0037010423
+0	3	4.279932025	3.758649494	3.390000000	0.0057604966	0.0043589689	0.0000622426
+1	0	3.389977412	3.129300000	3.390000000	-0.0018412937	-0.0004482833	-0.0019236244
+MeanForce:	0.00542391146933
+0	0	2.500000000	3.758617254	3.390000000	-0.0059159197	0.0044306159	-0.0002872561
+0	1	3.389977412	2.500000000	4.280000000	0.0003786261	-0.0030952795	0.0042091258
+0	2	3.389977412	2.500000000	2.500000000	0.0001819658	-0.0033122497	-0.0048885789
+0	3	4.279932025	3.758649494	3.390000000	0.0023251335	0.0014951852	-0.0000856904
+1	0	3.389977412	3.129300000	3.390000000	0.0030301943	0.0004817282	0.0010523996
+MeanForce:	0.00491046684164
+0	0	2.500000000	3.758617254	3.390000000	-0.0027582218	0.0017429883	-0.0004404951
+0	1	3.389977412	2.500000000	4.280000000	0.0001532954	-0.0024004310	0.0030236110
+0	2	3.389977412	2.500000000	2.500000000	0.0003159048	-0.0043525156	-0.0068366521
+0	3	4.279932025	3.758649494	3.390000000	0.0054739306	0.0033297889	-0.0006058135
+1	0	3.389977412	3.129300000	3.390000000	-0.0031849090	0.0016801695	0.0048593497
+MeanForce:	0.00555012391519
+0	0	2.500000000	3.758617254	3.390000000	-0.0054267276	0.0040138959	0.0003090861
+0	1	3.389977412	2.500000000	4.280000000	-0.0003382845	-0.0029398248	0.0043731792
+0	2	3.389977412	2.500000000	2.500000000	-0.0000331388	-0.0045950717	-0.0064057654
+0	3	4.279932025	3.758649494	3.390000000	0.0042738887	0.0034601981	0.0000009523
+1	0	3.389977412	3.129300000	3.390000000	0.0015242622	0.0000608025	0.0017225477
+MeanForce:	0.00554413764996
+0	0	2.500000000	3.758617254	3.390000000	-0.0046261898	0.0039370511	0.0002140638
+0	1	3.389977412	2.500000000	4.280000000	0.0001096694	-0.0017007174	0.0033155825
+0	2	3.389977412	2.500000000	2.500000000	0.0005007005	-0.0012978864	-0.0027108675
+0	3	4.279932025	3.758649494	3.390000000	0.0062173165	0.0046266056	-0.0001827899
+1	0	3.389977412	3.129300000	3.390000000	-0.0022014966	-0.0055650529	-0.0006359889
+MeanForce:	0.00532475758062
+0	0	2.500000000	3.758617254	3.390000000	-0.0031478079	0.0027937461	-0.0003845649
+0	1	3.389977412	2.500000000	4.280000000	-0.0000448003	-0.0019050093	0.0026642449
+0	2	3.389977412	2.500000000	2.500000000	-0.0002811183	-0.0031081471	-0.0049058559
+0	3	4.279932025	3.758649494	3.390000000	0.0028515131	0.0028128332	-0.0001500937
+1	0	3.389977412	3.129300000	3.390000000	0.0006222134	-0.0005934230	0.0027762696
+MeanForce:	0.00404616123956
+0	0	2.500000000	3.758617254	3.390000000	-0.0032766318	0.0024419281	-0.0001010820
+0	1	3.389977412	2.500000000	4.280000000	0.0006649264	-0.0021859798	0.0037360563
+0	2	3.389977412	2.500000000	2.500000000	-0.0001237151	-0.0033251638	-0.0047601055
+0	3	4.279932025	3.758649494	3.390000000	0.0053264898	0.0035073713	0.0006934574
+1	0	3.389977412	3.129300000	3.390000000	-0.0025910693	-0.0004381557	0.0004316738
+MeanForce:	0.00467062163013
+0	0	2.500000000	3.758617254	3.390000000	-0.0013923467	0.0014270218	0.0004076011
+0	1	3.389977412	2.500000000	4.280000000	0.0002484782	-0.0042758095	0.0058607936
+0	2	3.389977412	2.500000000	2.500000000	0.0006107077	-0.0034443944	-0.0042232856
+0	3	4.279932025	3.758649494	3.390000000	0.0039838779	0.0026613518	0.0000482971
+1	0	3.389977412	3.129300000	3.390000000	-0.0034507172	0.0036318303	-0.0020934061
+MeanForce:	0.00499974110405
+0	0	2.500000000	3.758617254	3.390000000	-0.0041961724	0.0033555181	-0.0000757211
+0	1	3.389977412	2.500000000	4.280000000	0.0001670481	-0.0020104985	0.0018035117
+0	2	3.389977412	2.500000000	2.500000000	0.0001773220	-0.0035255418	-0.0040944968
+0	3	4.279932025	3.758649494	3.390000000	0.0051488010	0.0037843194	-0.0000840456
+1	0	3.389977412	3.129300000	3.390000000	-0.0012969987	-0.0016037973	0.0024507518
+MeanForce:	0.00461583886583
+0	0	2.500000000	3.758617254	3.390000000	-0.0042773219	0.0026660592	0.0004011130
+0	1	3.389977412	2.500000000	4.280000000	-0.0002889338	-0.0013752568	0.0023333255
+0	2	3.389977412	2.500000000	2.500000000	0.0001713152	-0.0032370915	-0.0046291014
+0	3	4.279932025	3.758649494	3.390000000	0.0025161971	0.0015078566	-0.0000613930
+1	0	3.389977412	3.129300000	3.390000000	0.0018787434	0.0004384326	0.0019560560
+MeanForce:	0.00382252249286
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment04/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	1.08	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.03	0.00	0.00	0.00	0.02	0.00	0.02	0.02	0.00	0.00	0.00	0.00	0.00	
+Wall	1.15	0.11	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.08	0.00	0.00	0.00	0.07	0.00	0.07	0.07	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-39.9767391934
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,121 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	4.279953664	2.500049162	3.390000000	0.0041535097	-0.0029462546	0.0000000000
+0	1	3.390000000	3.758700000	4.280000000	0.0000015820	0.0029443792	0.0041658271
+0	2	3.390000000	3.758700000	2.500000000	0.0000015820	0.0029443792	-0.0041658271
+0	3	2.500000000	2.500000000	3.390000000	-0.0041892055	-0.0029738116	0.0000000000
+1	0	3.390000000	3.129400000	3.390000000	0.0000325319	0.0000313078	-0.0000000000
+MeanForce:	0.00409551170462
+0	0	4.279953664	2.500049162	3.390000000	0.0041535102	-0.0029462549	0.0000000000
+0	1	3.390000000	3.758700000	4.280000000	0.0000015820	0.0029443795	0.0041658276
+0	2	3.390000000	3.758700000	2.500000000	0.0000015820	0.0029443795	-0.0041658276
+0	3	2.500000000	2.500000000	3.390000000	-0.0041892060	-0.0029738119	0.0000000000
+1	0	3.390000000	3.129400000	3.390000000	0.0000325318	0.0000313077	-0.0000000000
+MeanForce:	0.00409551214148
+0	0	4.279953664	2.500049162	3.390000000	0.0048227879	-0.0038739304	0.0000384096
+0	1	3.390000000	3.758700000	4.280000000	-0.0000869354	0.0008557530	0.0019112251
+0	2	3.390000000	3.758700000	2.500000000	-0.0000661860	0.0037860482	-0.0059724093
+0	3	2.500000000	2.500000000	3.390000000	-0.0038470276	-0.0030725319	0.0000608407
+1	0	3.390000000	3.129400000	3.390000000	-0.0008226388	0.0023046611	0.0039619339
+MeanForce:	0.00498683207634
+0	0	4.279953664	2.500049162	3.390000000	0.0031785368	-0.0019952979	0.0000368080
+0	1	3.390000000	3.758700000	4.280000000	0.0002523639	0.0038624851	0.0047401203
+0	2	3.390000000	3.758700000	2.500000000	-0.0002715282	0.0050782999	-0.0069058979
+0	3	2.500000000	2.500000000	3.390000000	-0.0024839224	-0.0014936210	-0.0004791920
+1	0	3.390000000	3.129400000	3.390000000	-0.0006754501	-0.0054518662	0.0026081616
+MeanForce:	0.00549364191664
+0	0	4.279953664	2.500049162	3.390000000	0.0047711027	-0.0041014864	0.0002884857
+0	1	3.390000000	3.758700000	4.280000000	0.0001618625	0.0030605359	0.0043805897
+0	2	3.390000000	3.758700000	2.500000000	-0.0005513952	0.0016844902	-0.0025735570
+0	3	2.500000000	2.500000000	3.390000000	-0.0041665962	-0.0033926956	-0.0004307498
+1	0	3.390000000	3.129400000	3.390000000	-0.0002149737	0.0027491559	-0.0016647687
+MeanForce:	0.00467619251571
+0	0	4.279953664	2.500049162	3.390000000	0.0009736158	-0.0009720479	0.0001043822
+0	1	3.390000000	3.758700000	4.280000000	-0.0005346142	0.0026933875	0.0039601837
+0	2	3.390000000	3.758700000	2.500000000	-0.0006359360	0.0029349059	-0.0041901975
+0	3	2.500000000	2.500000000	3.390000000	-0.0064631375	-0.0040254783	0.0000058887
+1	0	3.390000000	3.129400000	3.390000000	0.0066600719	-0.0006307672	0.0001197429
+MeanForce:	0.00513183109188
+0	0	4.279953664	2.500049162	3.390000000	0.0059276840	-0.0038835311	0.0002045280
+0	1	3.390000000	3.758700000	4.280000000	0.0001444050	0.0023909951	0.0032127130
+0	2	3.390000000	3.758700000	2.500000000	-0.0002653636	0.0034691615	-0.0047379825
+0	3	2.500000000	2.500000000	3.390000000	-0.0061576098	-0.0039602053	-0.0002073356
+1	0	3.390000000	3.129400000	3.390000000	0.0003508843	0.0019835798	0.0015280771
+MeanForce:	0.00536552913702
+0	0	4.279953664	2.500049162	3.390000000	0.0039983572	-0.0030560620	-0.0008163662
+0	1	3.390000000	3.758700000	4.280000000	-0.0001287828	0.0021842889	0.0024994052
+0	2	3.390000000	3.758700000	2.500000000	0.0001287071	0.0032777791	-0.0054209556
+0	3	2.500000000	2.500000000	3.390000000	-0.0053526445	-0.0040142624	-0.0005635190
+1	0	3.390000000	3.129400000	3.390000000	0.0013543630	0.0016082564	0.0043014356
+MeanForce:	0.00525170494144
+0	0	4.279953664	2.500049162	3.390000000	0.0044847955	-0.0026353809	0.0000465973
+0	1	3.390000000	3.758700000	4.280000000	0.0003215464	0.0024614512	0.0044805030
+0	2	3.390000000	3.758700000	2.500000000	-0.0000080900	0.0019405189	-0.0039773225
+0	3	2.500000000	2.500000000	3.390000000	-0.0040413602	-0.0025442962	-0.0002826341
+1	0	3.390000000	3.129400000	3.390000000	-0.0007568917	0.0007777069	-0.0002671438
+MeanForce:	0.00413024463222
+0	0	4.279953664	2.500049162	3.390000000	0.0052788090	-0.0037404024	-0.0003170689
+0	1	3.390000000	3.758700000	4.280000000	-0.0006210688	0.0034620937	0.0049191992
+0	2	3.390000000	3.758700000	2.500000000	-0.0001844435	0.0028676249	-0.0042759749
+0	3	2.500000000	2.500000000	3.390000000	-0.0033813897	-0.0018333137	0.0001184513
+1	0	3.390000000	3.129400000	3.390000000	-0.0010919071	-0.0007560025	-0.0004446067
+MeanForce:	0.00458506755261
+0	0	4.279953664	2.500049162	3.390000000	0.0040975716	-0.0026532829	-0.0000987518
+0	1	3.390000000	3.758700000	4.280000000	0.0000783941	0.0015113863	0.0015811455
+0	2	3.390000000	3.758700000	2.500000000	-0.0000335266	0.0025584200	-0.0033654444
+0	3	2.500000000	2.500000000	3.390000000	-0.0027789737	-0.0017549895	-0.0002099326
+1	0	3.390000000	3.129400000	3.390000000	-0.0013634655	0.0003384660	0.0020929833
+MeanForce:	0.00342262561913
+0	0	4.279953664	2.500049162	3.390000000	0.0034739016	-0.0020165982	-0.0000401726
+0	1	3.390000000	3.758700000	4.280000000	0.0000908546	0.0049898357	0.0063430955
+0	2	3.390000000	3.758700000	2.500000000	0.0000695514	0.0020798939	-0.0023436677
+0	3	2.500000000	2.500000000	3.390000000	-0.0045339993	-0.0028763701	-0.0000597892
+1	0	3.390000000	3.129400000	3.390000000	0.0008996917	-0.0021767612	-0.0038994660
+MeanForce:	0.00502952987745
+0	0	4.279953664	2.500049162	3.390000000	0.0051144104	-0.0038917551	-0.0000342259
+0	1	3.390000000	3.758700000	4.280000000	-0.0002468939	0.0020291835	0.0035908412
+0	2	3.390000000	3.758700000	2.500000000	0.0002701210	0.0007438237	-0.0013198414
+0	3	2.500000000	2.500000000	3.390000000	-0.0058555479	-0.0044356019	0.0004908664
+1	0	3.390000000	3.129400000	3.390000000	0.0007179104	0.0055543498	-0.0027276403
+MeanForce:	0.00513787407848
+0	0	4.279953664	2.500049162	3.390000000	0.0035269290	-0.0017914982	-0.0002858124
+0	1	3.390000000	3.758700000	4.280000000	-0.0001588536	0.0028278435	0.0039527488
+0	2	3.390000000	3.758700000	2.500000000	0.0005615228	0.0041847186	-0.0057257296
+0	3	2.500000000	2.500000000	3.390000000	-0.0042117927	-0.0025545048	0.0004287797
+1	0	3.390000000	3.129400000	3.390000000	0.0002821945	-0.0026665592	0.0016300136
+MeanForce:	0.00480511926761
+0	0	4.279953664	2.500049162	3.390000000	0.0072289013	-0.0048310497	-0.0001068861
+0	1	3.390000000	3.758700000	4.280000000	0.0005391072	0.0032054394	0.0043803799
+0	2	3.390000000	3.758700000	2.500000000	0.0006379312	0.0029656599	-0.0041523109
+0	3	2.500000000	2.500000000	3.390000000	-0.0018708786	-0.0018727960	-0.0000053365
+1	0	3.390000000	3.129400000	3.390000000	-0.0065350611	0.0005327465	-0.0001158463
+MeanForce:	0.00569944095747
+0	0	4.279953664	2.500049162	3.390000000	0.0023523563	-0.0019901067	-0.0002044809
+0	1	3.390000000	3.758700000	4.280000000	-0.0001422074	0.0034913684	0.0051105728
+0	2	3.390000000	3.758700000	2.500000000	0.0002685809	0.0024174040	-0.0035896760
+0	3	2.500000000	2.500000000	3.390000000	-0.0021890237	-0.0019635919	0.0002042136
+1	0	3.390000000	3.129400000	3.390000000	-0.0002897061	-0.0019550737	-0.0015206295
+MeanForce:	0.00381130522259
+0	0	4.279953664	2.500049162	3.390000000	0.0043204483	-0.0028463203	0.0008153605
+0	1	3.390000000	3.758700000	4.280000000	0.0001335725	0.0036746146	0.0058029007
+0	2	3.390000000	3.758700000	2.500000000	-0.0001238298	0.0025964362	-0.0029049680
+0	3	2.500000000	2.500000000	3.390000000	-0.0030135633	-0.0019295527	0.0005534183
+1	0	3.390000000	3.129400000	3.390000000	-0.0013166277	-0.0014951777	-0.0042667114
+MeanForce:	0.00486708313473
+0	0	4.279953664	2.500049162	3.390000000	0.0038220589	-0.0032561780	-0.0000466673
+0	1	3.390000000	3.758700000	4.280000000	-0.0003183030	0.0034296514	0.0038527854
+0	2	3.390000000	3.758700000	2.500000000	0.0000100724	0.0039497740	-0.0043504558
+0	3	2.500000000	2.500000000	3.390000000	-0.0043359666	-0.0034025469	0.0002821896
+1	0	3.390000000	3.129400000	3.390000000	0.0008221384	-0.0007207005	0.0002621483
+MeanForce:	0.00454166763539
+0	0	4.279953664	2.500049162	3.390000000	0.0030183866	-0.0021429611	0.0003170137
+0	1	3.390000000	3.758700000	4.280000000	0.0006214014	0.0024223732	0.0034078821
+0	2	3.390000000	3.758700000	2.500000000	0.0001864367	0.0030215281	-0.0040561307
+0	3	2.500000000	2.500000000	3.390000000	-0.0049858496	-0.0041099476	-0.0001190664
+1	0	3.390000000	3.129400000	3.390000000	0.0011596250	0.0008090073	0.0004503012
+MeanForce:	0.0041900122356
+0	0	4.279953664	2.500049162	3.390000000	0.0042109999	-0.0032404610	0.0000988455
+0	1	3.390000000	3.758700000	4.280000000	-0.0000773758	0.0043319358	0.0066970787
+0	2	3.390000000	3.758700000	2.500000000	0.0000358478	0.0033281372	-0.0049608460
+0	3	2.500000000	2.500000000	3.390000000	-0.0055749702	-0.0041781208	0.0002129091
+1	0	3.390000000	3.129400000	3.390000000	0.0014054983	-0.0002414913	-0.0020479875
+MeanForce:	0.00574607939543
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment05/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	1.12	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.04	0.00	0.00	0.00	0.03	0.00	0.03	0.03	0.00	0.00	0.00	0.00	0.00	
+Wall	1.69	0.11	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.09	0.00	0.00	0.00	0.03	0.00	0.03	0.03	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-39.9767391934
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,121 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389954614	3.758700000	2.500000000	-0.0000016307	0.0029443434	-0.0041658316
+0	1	3.389954614	3.758700000	4.280000000	-0.0000016307	0.0029443434	0.0041658316
+0	2	4.279954614	2.500000000	3.390000000	0.0041893005	-0.0029737362	-0.0000000000
+0	3	2.500000000	2.500050506	3.390000000	-0.0041536141	-0.0029461076	0.0000000000
+1	0	3.389954614	3.129400000	3.390000000	-0.0000324249	0.0000311570	-0.0000000000
+MeanForce:	0.00409547537083
+0	0	3.389954614	3.758700000	2.500000000	-0.0000016307	0.0029443437	-0.0041658321
+0	1	3.389954614	3.758700000	4.280000000	-0.0000016307	0.0029443437	0.0041658321
+0	2	4.279954614	2.500000000	3.390000000	0.0041893010	-0.0029737366	0.0000000000
+0	3	2.500000000	2.500050506	3.390000000	-0.0041536146	-0.0029461079	0.0000000000
+1	0	3.389954614	3.129400000	3.390000000	-0.0000324249	0.0000311570	-0.0000000000
+MeanForce:	0.00409547584754
+0	0	3.389954614	3.758700000	2.500000000	-0.0003057474	0.0034947512	-0.0049839020
+0	1	3.389954614	3.758700000	4.280000000	-0.0003385929	0.0021845914	0.0029422656
+0	2	4.279954614	2.500000000	3.390000000	0.0053421138	-0.0040522754	-0.0001138824
+0	3	2.500000000	2.500050506	3.390000000	-0.0021004444	-0.0013043225	-0.0000752240
+1	0	3.389954614	3.129400000	3.390000000	-0.0025973290	-0.0003227447	0.0022307428
+MeanForce:	0.00447873641544
+0	0	3.389954614	3.758700000	2.500000000	-0.0000236133	0.0043572154	-0.0052876038
+0	1	3.389954614	3.758700000	4.280000000	-0.0002175344	0.0024956824	0.0028429713
+0	2	4.279954614	2.500000000	3.390000000	0.0044747420	-0.0034870914	-0.0000080402
+0	3	2.500000000	2.500050506	3.390000000	-0.0058334128	-0.0042764112	0.0001890478
+1	0	3.389954614	3.129400000	3.390000000	0.0015998185	0.0009106047	0.0022636250
+MeanForce:	0.0052933963535
+0	0	3.389954614	3.758700000	2.500000000	-0.0001565459	0.0024190051	-0.0026598852
+0	1	3.389954614	3.758700000	4.280000000	-0.0003537651	0.0032190019	0.0038572218
+0	2	4.279954614	2.500000000	3.390000000	0.0020592006	-0.0012257304	-0.0000618501
+0	3	2.500000000	2.500050506	3.390000000	-0.0043524492	-0.0024822371	0.0001334704
+1	0	3.389954614	3.129400000	3.390000000	0.0028035596	-0.0019300395	-0.0012689569
+MeanForce:	0.0039354354553
+0	0	3.389954614	3.758700000	2.500000000	0.0001037937	0.0033031526	-0.0049508758
+0	1	3.389954614	3.758700000	4.280000000	0.0001889488	0.0012998844	0.0025681437
+0	2	4.279954614	2.500000000	3.390000000	0.0047034766	-0.0026774660	0.0002719545
+0	3	2.500000000	2.500050506	3.390000000	-0.0043626111	-0.0026452458	0.0001839924
+1	0	3.389954614	3.129400000	3.390000000	-0.0006336080	0.0007196748	0.0019267852
+MeanForce:	0.00430270773415
+0	0	3.389954614	3.758700000	2.500000000	-0.0000990642	0.0017135027	-0.0024782553
+0	1	3.389954614	3.758700000	4.280000000	0.0000002502	0.0016228399	0.0029258936
+0	2	4.279954614	2.500000000	3.390000000	0.0032817049	-0.0030860905	0.0003395032
+0	3	2.500000000	2.500050506	3.390000000	-0.0043047500	-0.0037426661	0.0002411414
+1	0	3.389954614	3.129400000	3.390000000	0.0011218592	0.0034924140	-0.0010282829
+MeanForce:	0.00407938323655
+0	0	3.389954614	3.758700000	2.500000000	-0.0000218241	0.0047889356	-0.0060472963
+0	1	3.389954614	3.758700000	4.280000000	0.0002901352	0.0039273552	0.0051421234
+0	2	4.279954614	2.500000000	3.390000000	0.0023426615	-0.0015244266	0.0003063322
+0	3	2.500000000	2.500050506	3.390000000	-0.0021593078	-0.0015807723	-0.0000021906
+1	0	3.389954614	3.129400000	3.390000000	-0.0004516648	-0.0056110918	0.0006010314
+MeanForce:	0.00506796062808
+0	0	3.389954614	3.758700000	2.500000000	-0.0008797006	0.0029814165	-0.0044301089
+0	1	3.389954614	3.758700000	4.280000000	-0.0000298514	0.0029688929	0.0043381608
+0	2	4.279954614	2.500000000	3.390000000	0.0030840543	-0.0024325690	0.0003859179
+0	3	2.500000000	2.500050506	3.390000000	-0.0060737509	-0.0039020419	-0.0004650836
+1	0	3.389954614	3.129400000	3.390000000	0.0038992487	0.0003843015	0.0001711136
+MeanForce:	0.00515432988355
+0	0	3.389954614	3.758700000	2.500000000	-0.0000284183	0.0037049066	-0.0059731339
+0	1	3.389954614	3.758700000	4.280000000	-0.0006226968	0.0024897898	0.0038542470
+0	2	4.279954614	2.500000000	3.390000000	0.0020116735	-0.0016788474	-0.0004904901
+0	3	2.500000000	2.500050506	3.390000000	-0.0053140668	-0.0035563777	0.0001018163
+1	0	3.389954614	3.129400000	3.390000000	0.0039535084	-0.0009594713	0.0025075606
+MeanForce:	0.00509985000461
+0	0	3.389954614	3.758700000	2.500000000	-0.0000855624	0.0023981288	-0.0029212368
+0	1	3.389954614	3.758700000	4.280000000	-0.0003563414	0.0043651644	0.0069143757
+0	2	4.279954614	2.500000000	3.390000000	0.0043929074	-0.0031479515	0.0004704081
+0	3	2.500000000	2.500050506	3.390000000	-0.0044209305	-0.0028575733	0.0007355193
+1	0	3.389954614	3.129400000	3.390000000	0.0004699268	-0.0007577683	-0.0051990663
+MeanForce:	0.00559604100806
+0	0	3.389954614	3.758700000	2.500000000	0.0003007711	0.0023869602	-0.0033398978
+0	1	3.389954614	3.758700000	4.280000000	0.0003374891	0.0036913555	0.0053753551
+0	2	4.279954614	2.500000000	3.390000000	0.0030208578	-0.0018844577	0.0001106763
+0	3	2.500000000	2.500050506	3.390000000	-0.0061616563	-0.0045568861	0.0000796441
+1	0	3.389954614	3.129400000	3.390000000	0.0025025384	0.0003630281	-0.0022257777
+MeanForce:	0.00504813208315
+0	0	3.389954614	3.758700000	2.500000000	0.0000179366	0.0015188486	-0.0030197007
+0	1	3.389954614	3.758700000	4.280000000	0.0002172716	0.0033828488	0.0054796902
+0	2	4.279954614	2.500000000	3.390000000	0.0039034349	-0.0024601816	0.0000064612
+0	3	2.500000000	2.500050506	3.390000000	-0.0024406228	-0.0015912610	-0.0001897062
+1	0	3.389954614	3.129400000	3.390000000	-0.0016980203	-0.0008502548	-0.0022767444
+MeanForce:	0.00406443076641
+0	0	3.389954614	3.758700000	2.500000000	0.0001553524	0.0034600351	-0.0056648300
+0	1	3.389954614	3.758700000	4.280000000	0.0003484097	0.0026743864	0.0044757925
+0	2	4.279954614	2.500000000	3.390000000	0.0062554397	-0.0046827620	0.0000613037
+0	3	2.500000000	2.500050506	3.390000000	-0.0039619378	-0.0034127590	-0.0001336279
+1	0	3.389954614	3.129400000	3.390000000	-0.0027972640	0.0019610995	0.0012613618
+MeanForce:	0.00571041123928
+0	0	3.389954614	3.758700000	2.500000000	-0.0001062482	0.0025814477	-0.0033779032
+0	1	3.389954614	3.758700000	4.280000000	-0.0001946313	0.0045681342	0.0057286568
+0	2	4.279954614	2.500000000	3.390000000	0.0036754072	-0.0032688929	-0.0002696320
+0	3	2.500000000	2.500050506	3.390000000	-0.0039437777	-0.0032475150	-0.0001839279
+1	0	3.389954614	3.129400000	3.390000000	0.0005692500	-0.0006331740	-0.0018971936
+MeanForce:	0.00474001069693
+0	0	3.389954614	3.758700000	2.500000000	0.0000978028	0.0041516184	-0.0058150490
+0	1	3.389954614	3.758700000	4.280000000	-0.0000020054	0.0042586020	0.0053851317
+0	2	4.279954614	2.500000000	3.390000000	0.0051029310	-0.0028635242	-0.0003387589
+0	3	2.500000000	2.500050506	3.390000000	-0.0039978465	-0.0021531794	-0.0002377976
+1	0	3.389954614	3.129400000	3.390000000	-0.0012008818	-0.0033935168	0.0010064739
+MeanForce:	0.00563145069245
+0	0	3.389954614	3.758700000	2.500000000	0.0000198426	0.0010746533	-0.0022303433
+0	1	3.389954614	3.758700000	4.280000000	-0.0002890395	0.0019540206	0.0031744548
+0	2	4.279954614	2.500000000	3.390000000	0.0059945091	-0.0044015991	-0.0003106780
+0	3	2.500000000	2.500050506	3.390000000	-0.0060998270	-0.0042817930	0.0000016725
+1	0	3.389954614	3.129400000	3.390000000	0.0003745148	0.0056547182	-0.0006351060
+MeanForce:	0.00536266141473
+0	0	3.389954614	3.758700000	2.500000000	0.0008759309	0.0029149938	-0.0039105139
+0	1	3.389954614	3.758700000	4.280000000	0.0000263788	0.0029215569	0.0039951478
+0	2	4.279954614	2.500000000	3.390000000	0.0052833845	-0.0035012368	-0.0003890219
+0	3	2.500000000	2.500050506	3.390000000	-0.0021998880	-0.0019570224	0.0004592564
+1	0	3.389954614	3.129400000	3.390000000	-0.0039858062	-0.0003782915	-0.0001548683
+MeanForce:	0.00464835547152
+0	0	3.389954614	3.758700000	2.500000000	0.0000216840	0.0021613640	-0.0023358114
+0	1	3.389954614	3.758700000	4.280000000	0.0006215779	0.0034033111	0.0044784206
+0	2	4.279954614	2.500000000	3.390000000	0.0063249814	-0.0042312383	0.0004998858
+0	3	2.500000000	2.500050506	3.390000000	-0.0029790611	-0.0023225191	-0.0001019084
+1	0	3.389954614	3.129400000	3.390000000	-0.0039891821	0.0009890823	-0.0025405866
+MeanForce:	0.00501566313322
+0	0	3.389954614	3.758700000	2.500000000	0.0000842542	0.0034730502	-0.0053971099
+0	1	3.389954614	3.758700000	4.280000000	0.0003446398	0.0014565604	0.0013454142
+0	2	4.279954614	2.500000000	3.390000000	0.0039924555	-0.0028067206	-0.0004700819
+0	3	2.500000000	2.500050506	3.390000000	-0.0038971958	-0.0030451296	-0.0007360898
+1	0	3.389954614	3.129400000	3.390000000	-0.0005241536	0.0009222396	0.0052578675
+MeanForce:	0.00473962488846
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment06/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	1.13	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.04	0.00	0.00	0.00	0.03	0.00	0.03	0.03	0.00	0.00	0.00	0.00	0.00	
+Wall	1.22	0.06	0.02	0.00	0.00	0.00	0.02	0.02	0.02	0.00	0.00	0.04	0.00	0.00	0.00	0.03	0.00	0.02	0.02	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-78.7929897699
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,343 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	4.639177412	2.500000000	4.280000000	-0.0040027690	-0.0007385959	0.0050512289
+0	1	4.639177412	2.500000000	2.500000000	-0.0040027690	-0.0007385959	-0.0050512289
+0	2	5.529131075	3.758650838	3.390000000	0.0010336375	0.0064054060	-0.0000000000
+0	3	3.389977412	4.642000000	4.280000000	0.0040014586	0.0007378221	0.0050513141
+0	4	3.389977412	4.642000000	2.500000000	0.0040014586	0.0007378221	-0.0050513141
+0	5	2.500000000	3.383382746	3.390000000	-0.0010361235	-0.0064016136	-0.0000000000
+1	0	4.639177412	3.129300000	3.390000000	-0.0031948076	0.0022445009	-0.0000000000
+1	1	3.389977412	4.012700000	3.390000000	0.0031999144	-0.0022467458	-0.0000000000
+MeanForce:	0.00584178765527
+0	0	4.639177412	2.500000000	4.280000000	-0.0040027705	-0.0007385941	0.0050512279
+0	1	4.639177412	2.500000000	2.500000000	-0.0040027705	-0.0007385941	-0.0050512279
+0	2	5.529131075	3.758650838	3.390000000	0.0010336359	0.0064054064	-0.0000000000
+0	3	3.389977412	4.642000000	4.280000000	0.0040014602	0.0007378204	0.0050513131
+0	4	3.389977412	4.642000000	2.500000000	0.0040014602	0.0007378204	-0.0050513131
+0	5	2.500000000	3.383382746	3.390000000	-0.0010361219	-0.0064016140	-0.0000000000
+1	0	4.639177412	3.129300000	3.390000000	-0.0031948084	0.0022445020	-0.0000000000
+1	1	3.389977412	4.012700000	3.390000000	0.0031999151	-0.0022467469	-0.0000000000
+MeanForce:	0.00584178799088
+0	0	4.639177412	2.500000000	4.280000000	-0.0037055023	-0.0012632208	0.0057075315
+0	1	4.639177412	2.500000000	2.500000000	-0.0042274222	-0.0023046455	-0.0068823483
+0	2	5.529131075	3.758650838	3.390000000	0.0009844705	0.0064986819	0.0003797463
+0	3	3.389977412	4.642000000	4.280000000	0.0038158855	0.0009241819	0.0052621432
+0	4	3.389977412	4.642000000	2.500000000	0.0038958418	0.0009109778	-0.0051621195
+0	5	2.500000000	3.383382746	3.390000000	-0.0011884299	-0.0063480192	0.0000544806
+1	0	4.639177412	3.129300000	3.390000000	-0.0029631684	0.0039165754	0.0008734114
+1	1	3.389977412	4.012700000	3.390000000	0.0033883249	-0.0023345316	-0.0002328453
+MeanForce:	0.00632111493711
+0	0	4.639177412	2.500000000	4.280000000	-0.0038986537	-0.0019259087	0.0071101077
+0	1	4.639177412	2.500000000	2.500000000	-0.0042382046	0.0000738920	-0.0047750817
+0	2	5.529131075	3.758650838	3.390000000	0.0006415129	0.0061375814	-0.0000687075
+0	3	3.389977412	4.642000000	4.280000000	0.0039680455	0.0008700996	0.0052960327
+0	4	3.389977412	4.642000000	2.500000000	0.0037989244	0.0009135062	-0.0052316941
+0	5	2.500000000	3.383382746	3.390000000	-0.0013149433	-0.0063612555	-0.0000116989
+1	0	4.639177412	3.129300000	3.390000000	-0.0027850162	0.0030732414	-0.0018873675
+1	1	3.389977412	4.012700000	3.390000000	0.0038283350	-0.0027811564	-0.0004315907
+MeanForce:	0.00623739577617
+0	0	4.639177412	2.500000000	4.280000000	-0.0035970609	-0.0008831990	0.0049161486
+0	1	4.639177412	2.500000000	2.500000000	-0.0041456575	-0.0004248203	-0.0046039852
+0	2	5.529131075	3.758650838	3.390000000	0.0018314709	0.0072273451	0.0001353699
+0	3	3.389977412	4.642000000	4.280000000	0.0040639066	0.0015795448	0.0072088082
+0	4	3.389977412	4.642000000	2.500000000	0.0038154604	-0.0000719414	-0.0038535047
+0	5	2.500000000	3.383382746	3.390000000	-0.0014681646	-0.0069931705	0.0004111597
+1	0	4.639177412	3.129300000	3.390000000	-0.0044784602	0.0008387866	0.0002993115
+1	1	3.389977412	4.012700000	3.390000000	0.0039785053	-0.0012725454	-0.0045133081
+MeanForce:	0.00644294881041
+0	0	4.639177412	2.500000000	4.280000000	-0.0043277490	-0.0012867425	0.0050578224
+0	1	4.639177412	2.500000000	2.500000000	-0.0042179534	-0.0004807694	-0.0044590925
+0	2	5.529131075	3.758650838	3.390000000	-0.0004861911	0.0057860959	-0.0003546595
+0	3	3.389977412	4.642000000	4.280000000	0.0037750616	0.0013217657	0.0059062208
+0	4	3.389977412	4.642000000	2.500000000	0.0039925714	0.0003352285	-0.0040021681
+0	5	2.500000000	3.383382746	3.390000000	-0.0021060525	-0.0070748851	0.0003303436
+1	0	4.639177412	3.129300000	3.390000000	-0.0006559241	0.0027170191	0.0000178432
+1	1	3.389977412	4.012700000	3.390000000	0.0040262371	-0.0013177122	-0.0024963098
+MeanForce:	0.00583144138863
+0	0	4.639177412	2.500000000	4.280000000	-0.0040210960	-0.0016591208	0.0065177804
+0	1	4.639177412	2.500000000	2.500000000	-0.0037004267	-0.0001378242	-0.0037713235
+0	2	5.529131075	3.758650838	3.390000000	0.0015712239	0.0068376378	0.0001447280
+0	3	3.389977412	4.642000000	4.280000000	0.0037547021	0.0014230961	0.0057287605
+0	4	3.389977412	4.642000000	2.500000000	0.0042836604	0.0007499639	-0.0052045628
+0	5	2.500000000	3.383382746	3.390000000	-0.0013142287	-0.0062596251	0.0000602910
+1	0	4.639177412	3.129300000	3.390000000	-0.0047051122	0.0026947828	-0.0035415111
+1	1	3.389977412	4.012700000	3.390000000	0.0041312772	-0.0036489106	0.0000658376
+MeanForce:	0.00653773881343
+0	0	4.639177412	2.500000000	4.280000000	-0.0037707980	-0.0012557060	0.0050252624
+0	1	4.639177412	2.500000000	2.500000000	-0.0038763855	-0.0005762438	-0.0042527205
+0	2	5.529131075	3.758650838	3.390000000	0.0027734696	0.0075540079	-0.0000292088
+0	3	3.389977412	4.642000000	4.280000000	0.0042360874	0.0000018008	0.0038349746
+0	4	3.389977412	4.642000000	2.500000000	0.0042002080	0.0009728295	-0.0055832181
+0	5	2.500000000	3.383382746	3.390000000	-0.0008976510	-0.0067713631	-0.0001946511
+1	0	4.639177412	3.129300000	3.390000000	-0.0049835403	0.0009983011	-0.0007701290
+1	1	3.389977412	4.012700000	3.390000000	0.0023186097	-0.0009236265	0.0019696905
+MeanForce:	0.00601984485725
+0	0	4.639177412	2.500000000	4.280000000	-0.0036504053	0.0002524772	0.0040837644
+0	1	4.639177412	2.500000000	2.500000000	-0.0038671416	0.0000651729	-0.0044527481
+0	2	5.529131075	3.758650838	3.390000000	0.0029218281	0.0073902391	0.0000370802
+0	3	3.389977412	4.642000000	4.280000000	0.0035969777	0.0015507265	0.0059671065
+0	4	3.389977412	4.642000000	2.500000000	0.0040368105	0.0014898987	-0.0054466079
+0	5	2.500000000	3.383382746	3.390000000	-0.0013766114	-0.0066063720	0.0004156118
+1	0	4.639177412	3.129300000	3.390000000	-0.0064700243	-0.0000686354	0.0004480053
+1	1	3.389977412	4.012700000	3.390000000	0.0048085663	-0.0040735070	-0.0010522122
+MeanForce:	0.00663044602203
+0	0	4.639177412	2.500000000	4.280000000	-0.0039951912	-0.0007226541	0.0055312397
+0	1	4.639177412	2.500000000	2.500000000	-0.0040998694	0.0004876032	-0.0034623733
+0	2	5.529131075	3.758650838	3.390000000	0.0019132548	0.0073454067	0.0002050286
+0	3	3.389977412	4.642000000	4.280000000	0.0039605058	0.0011361306	0.0053377023
+0	4	3.389977412	4.642000000	2.500000000	0.0041215725	0.0004462283	-0.0044181309
+0	5	2.500000000	3.383382746	3.390000000	0.0018077362	-0.0047450161	0.0000280828
+1	0	4.639177412	3.129300000	3.390000000	-0.0035844035	-0.0005953114	-0.0024401285
+1	1	3.389977412	4.012700000	3.390000000	-0.0001236051	-0.0033523873	-0.0007814207
+MeanForce:	0.00569295347654
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+0	4	3.389977412	4.642000000	2.500000000	0.0039952574	-0.0001449128	-0.0045956085
+0	5	2.500000000	3.383382746	3.390000000	-0.0008162245	-0.0061999207	0.0001477480
+1	0	4.639177412	3.129300000	3.390000000	-0.0026588191	0.0018622474	-0.0004010104
+1	1	3.389977412	4.012700000	3.390000000	0.0031738072	-0.0006502291	-0.0002646068
+MeanForce:	0.00553221615463
+0	0	4.639177412	2.500000000	4.280000000	-0.0041556347	-0.0004196135	0.0040448132
+0	1	4.639177412	2.500000000	2.500000000	-0.0041805078	-0.0010242251	-0.0052420582
+0	2	5.529131075	3.758650838	3.390000000	0.0013749034	0.0068922865	-0.0001583076
+0	3	3.389977412	4.642000000	4.280000000	0.0037878305	0.0011089349	0.0054133604
+0	4	3.389977412	4.642000000	2.500000000	0.0033341270	0.0014419772	-0.0059917011
+0	5	2.500000000	3.383382746	3.390000000	-0.0008231046	-0.0055946426	-0.0002759668
+1	0	4.639177412	3.129300000	3.390000000	-0.0045992541	0.0027327684	0.0016004023
+1	1	3.389977412	4.012700000	3.390000000	0.0052616404	-0.0051374858	0.0006094579
+MeanForce:	0.00649473110022
+0	0	4.639177412	2.500000000	4.280000000	-0.0040339036	0.0000097914	0.0043439090
+0	1	4.639177412	2.500000000	2.500000000	-0.0042655436	-0.0004477766	-0.0049046810
+0	2	5.529131075	3.758650838	3.390000000	0.0016639798	0.0071378250	0.0001372316
+0	3	3.389977412	4.642000000	4.280000000	0.0040608891	0.0011316244	0.0058690759
+0	4	3.389977412	4.642000000	2.500000000	0.0039174655	-0.0006181739	-0.0037693985
+0	5	2.500000000	3.383382746	3.390000000	-0.0023754211	-0.0073599436	-0.0002874492
+1	0	4.639177412	3.129300000	3.390000000	-0.0034419132	0.0003161497	0.0003955870
+1	1	3.389977412	4.012700000	3.390000000	0.0044744470	-0.0001694965	-0.0017842749
+MeanForce:	0.00606372836928
+0	0	4.639177412	2.500000000	4.280000000	-0.0041453368	-0.0005902739	0.0049195351
+0	1	4.639177412	2.500000000	2.500000000	-0.0044391968	-0.0002368532	-0.0043087493
+0	2	5.529131075	3.758650838	3.390000000	0.0008486639	0.0060321276	0.0002318024
+0	3	3.389977412	4.642000000	4.280000000	0.0040664956	0.0015567878	0.0056508298
+0	4	3.389977412	4.642000000	2.500000000	0.0040059281	0.0003078618	-0.0037787882
+0	5	2.500000000	3.383382746	3.390000000	-0.0005600770	-0.0055229116	0.0000545387
+1	0	4.639177412	3.129300000	3.390000000	-0.0010187292	0.0018343308	-0.0007184674
+1	1	3.389977412	4.012700000	3.390000000	0.0012422522	-0.0033810691	-0.0020507011
+MeanForce:	0.00541384276244
+0	0	4.639177412	2.500000000	4.280000000	-0.0042332272	0.0010005892	0.0030098076
+0	1	4.639177412	2.500000000	2.500000000	-0.0040844666	-0.0003554264	-0.0052888039
+0	2	5.529131075	3.758650838	3.390000000	0.0011486709	0.0071425990	-0.0002386823
+0	3	3.389977412	4.642000000	4.280000000	0.0039655325	0.0004690718	0.0045571661
+0	4	3.389977412	4.642000000	2.500000000	0.0038761447	0.0018064926	-0.0064238774
+0	5	2.500000000	3.383382746	3.390000000	-0.0009919729	-0.0063709940	-0.0000171583
+1	0	4.639177412	3.129300000	3.390000000	-0.0018609042	-0.0018029321	0.0026321820
+1	1	3.389977412	4.012700000	3.390000000	0.0021802228	-0.0018894000	0.0017693663
+MeanForce:	0.00581521195562
+0	0	4.639177412	2.500000000	4.280000000	-0.0037807193	-0.0003826865	0.0043507933
+0	1	4.639177412	2.500000000	2.500000000	-0.0044078197	-0.0008013666	-0.0049025921
+0	2	5.529131075	3.758650838	3.390000000	-0.0006560504	0.0053083441	0.0003465830
+0	3	3.389977412	4.642000000	4.280000000	0.0039948022	0.0006332554	0.0049841278
+0	4	3.389977412	4.642000000	2.500000000	0.0042975485	0.0006978535	-0.0048569059
+0	5	2.500000000	3.383382746	3.390000000	-0.0006874319	-0.0061778502	0.0002760609
+1	0	4.639177412	3.129300000	3.390000000	-0.0017649526	0.0035181978	0.0003792968
+1	1	3.389977412	4.012700000	3.390000000	0.0030046232	-0.0027957475	-0.0005773637
+MeanForce:	0.00563004167241
+0	0	4.639177412	2.500000000	4.280000000	-0.0039354246	-0.0005616723	0.0049036435
+0	1	4.639177412	2.500000000	2.500000000	-0.0038224666	-0.0009000461	-0.0054060048
+0	2	5.529131075	3.758650838	3.390000000	0.0006686842	0.0061713905	-0.0000456350
+0	3	3.389977412	4.642000000	4.280000000	0.0041174023	0.0024480565	0.0065231046
+0	4	3.389977412	4.642000000	2.500000000	0.0039130488	0.0012239282	-0.0052681873
+0	5	2.500000000	3.383382746	3.390000000	-0.0008111449	-0.0066347052	-0.0003127083
+1	0	4.639177412	3.129300000	3.390000000	-0.0036126359	0.0024624210	0.0004307965
+1	1	3.389977412	4.012700000	3.390000000	0.0034825367	-0.0042093726	-0.0008250093
+MeanForce:	0.00632255802273
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment07/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	14.44	0.52	0.16	0.00	0.01	0.00	0.15	0.14	0.14	0.00	0.01	0.36	0.00	0.00	0.00	0.32	0.00	0.32	0.32	0.00	0.00	0.00	0.00	0.00	
+Wall	19.39	0.57	0.16	0.00	0.01	0.00	0.15	0.14	0.14	0.00	0.01	0.41	0.00	0.00	0.00	0.33	0.00	0.32	0.32	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-78.7929897699
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,343 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389953664	2.500000000	4.280000000	0.0040027690	-0.0007385959	0.0050512289
+0	1	3.389953664	2.500000000	2.500000000	0.0040027690	-0.0007385959	-0.0050512289
+0	2	2.500000000	3.758650838	3.390000000	-0.0010336375	0.0064054060	-0.0000000000
+0	3	4.639153664	4.642000000	2.500000000	-0.0040014586	0.0007378221	-0.0050513141
+0	4	4.639153664	4.642000000	4.280000000	-0.0040014586	0.0007378221	0.0050513141
+0	5	5.529131075	3.383382746	3.390000000	0.0010361235	-0.0064016136	-0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	0.0031948076	0.0022445009	-0.0000000000
+1	1	4.639153664	4.012700000	3.390000000	-0.0031999144	-0.0022467458	-0.0000000000
+MeanForce:	0.00584178765527
+0	0	3.389953664	2.500000000	4.280000000	0.0040027705	-0.0007385941	0.0050512279
+0	1	3.389953664	2.500000000	2.500000000	0.0040027705	-0.0007385941	-0.0050512279
+0	2	2.500000000	3.758650838	3.390000000	-0.0010336359	0.0064054064	-0.0000000000
+0	3	4.639153664	4.642000000	2.500000000	-0.0040014602	0.0007378204	-0.0050513131
+0	4	4.639153664	4.642000000	4.280000000	-0.0040014602	0.0007378204	0.0050513131
+0	5	5.529131075	3.383382746	3.390000000	0.0010361219	-0.0064016140	-0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	0.0031948084	0.0022445020	-0.0000000000
+1	1	4.639153664	4.012700000	3.390000000	-0.0031999151	-0.0022467469	-0.0000000000
+MeanForce:	0.00584178799088
+0	0	3.389953664	2.500000000	4.280000000	0.0036929875	-0.0014871855	0.0063195735
+0	1	3.389953664	2.500000000	2.500000000	0.0035700852	-0.0005257904	-0.0044215208
+0	2	2.500000000	3.758650838	3.390000000	-0.0015064103	0.0063076248	0.0002070925
+0	3	4.639153664	4.642000000	2.500000000	-0.0040382543	0.0004684880	-0.0047793006
+0	4	4.639153664	4.642000000	4.280000000	-0.0036071492	0.0005321896	0.0048041579
+0	5	5.529131075	3.383382746	3.390000000	-0.0004527293	-0.0055651348	0.0001821514
+1	0	3.389953664	3.129300000	3.390000000	0.0051944663	0.0030459087	-0.0025087343
+1	1	4.639153664	4.012700000	3.390000000	-0.0028529960	-0.0027761004	0.0001965803
+MeanForce:	0.00600819431036
+0	0	3.389953664	2.500000000	4.280000000	0.0042904263	-0.0005440844	0.0052446828
+0	1	3.389953664	2.500000000	2.500000000	0.0040760659	0.0004627176	-0.0043869393
+0	2	2.500000000	3.758650838	3.390000000	-0.0015963096	0.0068598502	-0.0003676666
+0	3	4.639153664	4.642000000	2.500000000	-0.0039006940	0.0008996530	-0.0050889350
+0	4	4.639153664	4.642000000	4.280000000	-0.0039805252	0.0013079671	0.0055763343
+0	5	5.529131075	3.383382746	3.390000000	0.0004750152	-0.0060365849	-0.0000579552
+1	0	3.389953664	3.129300000	3.390000000	0.0039952248	0.0008694182	-0.0003675252
+1	1	4.639153664	4.012700000	3.390000000	-0.0033592035	-0.0038189368	-0.0005519959
+MeanForce:	0.00607289306263
+0	0	3.389953664	2.500000000	4.280000000	0.0043634493	-0.0007789011	0.0050791360
+0	1	3.389953664	2.500000000	2.500000000	0.0035928972	-0.0006327851	-0.0046785757
+0	2	2.500000000	3.758650838	3.390000000	-0.0031132702	0.0077924172	-0.0002842858
+0	3	4.639153664	4.642000000	2.500000000	-0.0041104077	0.0004624432	-0.0047004663
+0	4	4.639153664	4.642000000	4.280000000	-0.0039884398	0.0009468514	0.0052417607
+0	5	5.529131075	3.383382746	3.390000000	0.0013878669	-0.0066291871	-0.0000056570
+1	0	3.389953664	3.129300000	3.390000000	0.0052792397	0.0008419339	-0.0005333234
+1	1	4.639153664	4.012700000	3.390000000	-0.0034113353	-0.0020027724	-0.0001185885
+MeanForce:	0.00626109627373
+0	0	3.389953664	2.500000000	4.280000000	0.0039652124	-0.0000147366	0.0041991346
+0	1	3.389953664	2.500000000	2.500000000	0.0039550758	-0.0003865345	-0.0048938587
+0	2	2.500000000	3.758650838	3.390000000	-0.0013105820	0.0073072349	-0.0000923876
+0	3	4.639153664	4.642000000	2.500000000	-0.0035315923	0.0003674751	-0.0052570570
+0	4	4.639153664	4.642000000	4.280000000	-0.0034615214	0.0004808112	0.0056483465
+0	5	5.529131075	3.383382746	3.390000000	0.0023978761	-0.0073819171	0.0001473630
+1	0	3.389953664	3.129300000	3.390000000	0.0037163334	-0.0006739038	0.0009026528
+1	1	4.639153664	4.012700000	3.390000000	-0.0057308019	0.0003015708	-0.0006541937
+MeanForce:	0.00623900764901
+0	0	3.389953664	2.500000000	4.280000000	0.0044087005	-0.0013182911	0.0056141728
+0	1	3.389953664	2.500000000	2.500000000	0.0039863620	-0.0009710253	-0.0052913717
+0	2	2.500000000	3.758650838	3.390000000	0.0015699401	0.0047644078	-0.0003015806
+0	3	4.639153664	4.642000000	2.500000000	-0.0039003549	0.0000236705	-0.0038625186
+0	4	4.639153664	4.642000000	4.280000000	-0.0037753720	0.0016968378	0.0062179754
+0	5	5.529131075	3.383382746	3.390000000	0.0011253457	-0.0059941374	0.0000468006
+1	0	3.389953664	3.129300000	3.390000000	0.0000045915	0.0047904085	-0.0001404089
+1	1	4.639153664	4.012700000	3.390000000	-0.0034192129	-0.0029918708	-0.0022830691
+MeanForce:	0.00598942786594
+0	0	3.389953664	2.500000000	4.280000000	0.0039511848	-0.0000308358	0.0047548022
+0	1	3.389953664	2.500000000	2.500000000	0.0038931279	0.0002636712	-0.0038959281
+0	2	2.500000000	3.758650838	3.390000000	-0.0013350859	0.0072882518	0.0001969183
+0	3	4.639153664	4.642000000	2.500000000	-0.0039250496	0.0002039436	-0.0040391107
+0	4	4.639153664	4.642000000	4.280000000	-0.0040152283	0.0004179006	0.0039848414
+0	5	5.529131075	3.383382746	3.390000000	0.0003425768	-0.0065324580	-0.0002202743
+1	0	3.389953664	3.129300000	3.390000000	0.0030480596	-0.0017831378	-0.0013271183
+1	1	4.639153664	4.012700000	3.390000000	-0.0019595854	0.0001726644	0.0005458694
+MeanForce:	0.00534696383397
+0	0	3.389953664	2.500000000	4.280000000	0.0041433503	-0.0011023412	0.0053943055
+0	1	3.389953664	2.500000000	2.500000000	0.0040404801	-0.0010907118	-0.0049979408
+0	2	2.500000000	3.758650838	3.390000000	-0.0011406761	0.0064678568	0.0001254205
+0	3	4.639153664	4.642000000	2.500000000	-0.0040940385	0.0007020058	-0.0055566535
+0	4	4.639153664	4.642000000	4.280000000	-0.0041164328	0.0015453274	0.0058323047
+0	5	5.529131075	3.383382746	3.390000000	0.0008186307	-0.0065793634	-0.0004817864
+1	0	3.389953664	3.129300000	3.390000000	0.0025676346	0.0024819979	-0.0009999555
+1	1	4.639153664	4.012700000	3.390000000	-0.0022189482	-0.0024247717	0.0006843055
+MeanForce:	0.00599166532069
+0	0	3.389953664	2.500000000	4.280000000	0.0040982611	-0.0019506325	0.0075186277
+0	1	3.389953664	2.500000000	2.500000000	0.0041210480	0.0002601407	-0.0034748505
+0	2	2.500000000	3.758650838	3.390000000	-0.0007226713	0.0062886376	0.0004393256
+0	3	4.639153664	4.642000000	2.500000000	-0.0039984540	0.0006447186	-0.0051603488
+0	4	4.639153664	4.642000000	4.280000000	-0.0036899161	0.0004585735	0.0044271167
+0	5	5.529131075	3.383382746	3.390000000	0.0031050377	-0.0076305263	-0.0001100622
+1	0	3.389953664	3.129300000	3.390000000	0.0032615170	0.0030210729	-0.0050754986
+1	1	4.639153664	4.012700000	3.390000000	-0.0061748224	-0.0010919844	0.0014356901
+MeanForce:	0.00678559266424
+0	0	3.389953664	2.500000000	4.280000000	0.0036923216	-0.0001137953	0.0044186771
+0	1	3.389953664	2.500000000	2.500000000	0.0034992334	-0.0003811251	-0.0052262643
+0	2	2.500000000	3.758650838	3.390000000	-0.0015333092	0.0064153888	-0.0003353793
+0	3	4.639153664	4.642000000	2.500000000	-0.0038614458	0.0017090003	-0.0058955895
+0	4	4.639153664	4.642000000	4.280000000	-0.0040050336	0.0011750024	0.0052078970
+0	5	5.529131075	3.383382746	3.390000000	0.0018387130	-0.0071804295	-0.0000648190
+1	0	3.389953664	3.129300000	3.390000000	0.0045793028	0.0009215501	0.0012991104
+1	1	4.639153664	4.012700000	3.390000000	-0.0042097823	-0.0025455916	0.0005963677
+MeanForce:	0.0062259274157
+0	0	3.389953664	2.500000000	4.280000000	0.0036051922	-0.0005610529	0.0051083245
+0	1	3.389953664	2.500000000	2.500000000	0.0040630646	-0.0002486400	-0.0046697373
+0	2	2.500000000	3.758650838	3.390000000	-0.0023439718	0.0070664046	0.0002349538
+0	3	4.639153664	4.642000000	2.500000000	-0.0038542561	-0.0004505007	-0.0034265222
+0	4	4.639153664	4.642000000	4.280000000	-0.0038804965	0.0015174743	0.0061467628
+0	5	5.529131075	3.383382746	3.390000000	0.0007502705	-0.0057563752	-0.0000374402
+1	0	3.389953664	3.129300000	3.390000000	0.0045962985	0.0009226592	-0.0005231906
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+0	3	4.639153664	4.642000000	2.500000000	-0.0042007012	0.0018737046	-0.0058691070
+0	4	4.639153664	4.642000000	4.280000000	-0.0038158658	0.0019283635	0.0063949683
+0	5	5.529131075	3.383382746	3.390000000	-0.0003966929	-0.0050851522	0.0003920028
+1	0	3.389953664	3.129300000	3.390000000	0.0012851278	0.0006725360	-0.0008652713
+1	1	4.639153664	4.012700000	3.390000000	-0.0005132705	-0.0055521501	-0.0009324832
+MeanForce:	0.00589871180192
+0	0	3.389953664	2.500000000	4.280000000	0.0041944338	-0.0007838146	0.0056351726
+0	1	3.389953664	2.500000000	2.500000000	0.0036930186	-0.0002164084	-0.0043674440
+0	2	2.500000000	3.758650838	3.390000000	-0.0006312269	0.0059337247	-0.0000161734
+0	3	4.639153664	4.642000000	2.500000000	-0.0045934751	0.0012037549	-0.0066060467
+0	4	4.639153664	4.642000000	4.280000000	-0.0040207549	-0.0001980250	0.0038743819
+0	5	5.529131075	3.383382746	3.390000000	0.0000123084	-0.0057109505	-0.0000835946
+1	0	3.389953664	3.129300000	3.390000000	0.0018766599	0.0018521682	-0.0020453207
+1	1	4.639153664	4.012700000	3.390000000	-0.0005309638	-0.0020804493	0.0036090248
+MeanForce:	0.0057162679438
+0	0	3.389953664	2.500000000	4.280000000	0.0039946159	0.0011249117	0.0029482250
+0	1	3.389953664	2.500000000	2.500000000	0.0039695157	-0.0007302478	-0.0051637985
+0	2	2.500000000	3.758650838	3.390000000	-0.0008007864	0.0060885572	0.0001855034
+0	3	4.639153664	4.642000000	2.500000000	-0.0041661693	0.0004234876	-0.0046204136
+0	4	4.639153664	4.642000000	4.280000000	-0.0038929844	0.0011921586	0.0056031262
+0	5	5.529131075	3.383382746	3.390000000	0.0014850874	-0.0067642107	0.0000753854
+1	0	3.389953664	3.129300000	3.390000000	0.0036632807	0.0012287598	0.0017606979
+1	1	4.639153664	4.012700000	3.390000000	-0.0042525597	-0.0025634163	-0.0007887258
+MeanForce:	0.00589373078574
+0	0	3.389953664	2.500000000	4.280000000	0.0042190387	-0.0003233467	0.0048566969
+0	1	3.389953664	2.500000000	2.500000000	0.0041037890	-0.0008142312	-0.0053856080
+0	2	2.500000000	3.758650838	3.390000000	0.0002202309	0.0052697505	0.0000575157
+0	3	4.639153664	4.642000000	2.500000000	-0.0037169940	0.0007341045	-0.0053482607
+0	4	4.639153664	4.642000000	4.280000000	-0.0041543860	0.0001453972	0.0042786860
+0	5	5.529131075	3.383382746	3.390000000	0.0014428973	-0.0064085959	-0.0003025346
+1	0	3.389953664	3.129300000	3.390000000	0.0002833375	0.0025484377	0.0004371016
+1	1	4.639153664	4.012700000	3.390000000	-0.0023979134	-0.0011515161	0.0014064030
+MeanForce:	0.00540521895938
+0	0	3.389953664	2.500000000	4.280000000	0.0039911854	-0.0005522074	0.0042370389
+0	1	3.389953664	2.500000000	2.500000000	0.0040132116	0.0010702589	-0.0019786880
+0	2	2.500000000	3.758650838	3.390000000	-0.0007022624	0.0061877921	-0.0000048535
+0	3	4.639153664	4.642000000	2.500000000	-0.0039774125	0.0005475051	-0.0048254375
+0	4	4.639153664	4.642000000	4.280000000	-0.0039454967	0.0005187004	0.0047966429
+0	5	5.529131075	3.383382746	3.390000000	0.0012244050	-0.0065190811	0.0000211970
+1	0	3.389953664	3.129300000	3.390000000	0.0024283108	0.0001140310	-0.0022491754
+1	1	4.639153664	4.012700000	3.390000000	-0.0030319412	-0.0013669990	0.0000032756
+MeanForce:	0.00530697466577
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment08/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	16.37	0.56	0.17	0.00	0.01	0.00	0.16	0.15	0.15	0.00	0.01	0.39	0.00	0.01	0.01	0.34	0.00	0.34	0.34	0.00	0.00	0.00	0.00	0.00	
+Wall	17.48	0.78	0.17	0.00	0.01	0.00	0.16	0.15	0.15	0.00	0.01	0.61	0.00	0.01	0.01	0.48	0.00	0.47	0.47	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-78.7929913276
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,343 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	5.529207327	3.383349162	3.390000000	0.0010390502	-0.0064006562	-0.0000000000
+0	1	4.639253664	4.642000000	4.280000000	-0.0040017369	0.0007394802	0.0050512320
+0	2	4.639253664	4.642000000	2.500000000	-0.0040017369	0.0007394802	-0.0050512320
+0	3	3.389953664	2.500000000	2.500000000	0.0040017368	-0.0007394802	-0.0050512320
+0	4	3.389953664	2.500000000	4.280000000	0.0040017368	-0.0007394802	0.0050512320
+0	5	2.500000000	3.758650838	3.390000000	-0.0010390507	0.0064006565	-0.0000000000
+1	0	4.639253664	4.012700000	3.390000000	-0.0031612635	-0.0022290953	-0.0000000000
+1	1	3.389953664	3.129300000	3.390000000	0.0031612640	0.0022290950	-0.0000000000
+MeanForce:	0.00583143274071
+0	0	5.529207327	3.383349162	3.390000000	0.0010390485	-0.0064006566	-0.0000000000
+0	1	4.639253664	4.642000000	4.280000000	-0.0040017384	0.0007394784	0.0050512310
+0	2	4.639253664	4.642000000	2.500000000	-0.0040017384	0.0007394784	-0.0050512310
+0	3	3.389953664	2.500000000	2.500000000	0.0040017384	-0.0007394784	-0.0050512310
+0	4	3.389953664	2.500000000	4.280000000	0.0040017384	-0.0007394784	0.0050512310
+0	5	2.500000000	3.758650838	3.390000000	-0.0010390490	0.0064006569	0.0000000000
+1	0	4.639253664	4.012700000	3.390000000	-0.0031612643	-0.0022290964	-0.0000000000
+1	1	3.389953664	3.129300000	3.390000000	0.0031612648	0.0022290961	-0.0000000000
+MeanForce:	0.0058314330794
+0	0	5.529207327	3.383349162	3.390000000	-0.0000638001	-0.0058516077	-0.0003928107
+0	1	4.639253664	4.642000000	4.280000000	-0.0041897041	0.0009604373	0.0049633625
+0	2	4.639253664	4.642000000	2.500000000	-0.0036721686	0.0003981271	-0.0044196592
+0	3	3.389953664	2.500000000	2.500000000	0.0039095323	-0.0009041471	-0.0048149182
+0	4	3.389953664	2.500000000	4.280000000	0.0039551904	-0.0018929717	0.0061345109
+0	5	2.500000000	3.758650838	3.390000000	-0.0001044070	0.0060340360	-0.0000708518
+1	0	4.639253664	4.012700000	3.390000000	-0.0023961106	-0.0023160007	-0.0002458406
+1	1	3.389953664	3.129300000	3.390000000	0.0025614677	0.0035721268	-0.0011537929
+MeanForce:	0.00574007516787
+0	0	5.529207327	3.383349162	3.390000000	-0.0009668736	-0.0051205306	0.0002285257
+0	1	4.639253664	4.642000000	4.280000000	-0.0037907945	0.0004685194	0.0047177471
+0	2	4.639253664	4.642000000	2.500000000	-0.0038919746	0.0008272460	-0.0048635779
+0	3	3.389953664	2.500000000	2.500000000	0.0037470603	-0.0007073149	-0.0053223820
+0	4	3.389953664	2.500000000	4.280000000	0.0037282972	0.0003451563	0.0037643491
+0	5	2.500000000	3.758650838	3.390000000	-0.0011327027	0.0061418094	-0.0000243328
+1	0	4.639253664	4.012700000	3.390000000	-0.0021759692	-0.0035364827	-0.0002099544
+1	1	3.389953664	3.129300000	3.390000000	0.0044829570	0.0015815971	0.0017096251
+MeanForce:	0.00561020748011
+0	0	5.529207327	3.383349162	3.390000000	0.0024645875	-0.0073743024	0.0000869679
+0	1	4.639253664	4.642000000	4.280000000	-0.0036804783	0.0006890472	0.0054848709
+0	2	4.639253664	4.642000000	2.500000000	-0.0038764273	0.0006190664	-0.0053625543
+0	3	3.389953664	2.500000000	2.500000000	0.0035245574	-0.0015694327	-0.0058575930
+0	4	3.389953664	2.500000000	4.280000000	0.0042532875	-0.0008087050	0.0045928091
+0	5	2.500000000	3.758650838	3.390000000	-0.0004963421	0.0061839035	-0.0004806946
+1	0	4.639253664	4.012700000	3.390000000	-0.0059969577	-0.0013453905	0.0000204297
+1	1	3.389953664	3.129300000	3.390000000	0.0038077729	0.0036058136	0.0015157644
+MeanForce:	0.00652696868228
+0	0	5.529207327	3.383349162	3.390000000	-0.0008520761	-0.0048546478	0.0001030051
+0	1	4.639253664	4.642000000	4.280000000	-0.0040331880	0.0009100814	0.0056651051
+0	2	4.639253664	4.642000000	2.500000000	-0.0041369653	0.0017389272	-0.0067674494
+0	3	3.389953664	2.500000000	2.500000000	0.0039343219	-0.0012127051	-0.0055522348
+0	4	3.389953664	2.500000000	4.280000000	0.0039935034	-0.0012478760	0.0053167347
+0	5	2.500000000	3.758650838	3.390000000	-0.0015875693	0.0065638179	-0.0001549281
+1	0	4.639253664	4.012700000	3.390000000	-0.0001359591	-0.0046183258	0.0009323338
+1	1	3.389953664	3.129300000	3.390000000	0.0028179325	0.0027207283	0.0004574335
+MeanForce:	0.0061441400856
+0	0	5.529207327	3.383349162	3.390000000	0.0014333833	-0.0067637154	0.0000211734
+0	1	4.639253664	4.642000000	4.280000000	-0.0037976199	0.0003240650	0.0047268295
+0	2	4.639253664	4.642000000	2.500000000	-0.0039675446	0.0009804180	-0.0058127307
+0	3	3.389953664	2.500000000	2.500000000	0.0039671109	-0.0006878830	-0.0056497990
+0	4	3.389953664	2.500000000	4.280000000	0.0040178985	-0.0014904391	0.0070244521
+0	5	2.500000000	3.758650838	3.390000000	0.0002483218	0.0057204233	0.0001042769
+1	0	4.639253664	4.012700000	3.390000000	-0.0039828040	-0.0014819491	0.0012837569
+1	1	3.389953664	3.129300000	3.390000000	0.0020812540	0.0033990804	-0.0016979590
+MeanForce:	0.00621951276168
+0	0	5.529207327	3.383349162	3.390000000	0.0018153015	-0.0073516169	0.0003236506
+0	1	4.639253664	4.642000000	4.280000000	-0.0041936836	0.0003392867	0.0052691491
+0	2	4.639253664	4.642000000	2.500000000	-0.0041208832	-0.0005254477	-0.0033737860
+0	3	3.389953664	2.500000000	2.500000000	0.0038805519	-0.0014410432	-0.0058624956
+0	4	3.389953664	2.500000000	4.280000000	0.0034295620	-0.0018692634	0.0057977557
+0	5	2.500000000	3.758650838	3.390000000	-0.0013710296	0.0062021225	-0.0000848051
+1	0	4.639253664	4.012700000	3.390000000	-0.0043842329	0.0000183414	-0.0028650287
+1	1	3.389953664	3.129300000	3.390000000	0.0049444140	0.0046276205	0.0007955599
+MeanForce:	0.00653121515925
+0	0	5.529207327	3.383349162	3.390000000	0.0003488146	-0.0059397202	0.0001099063
+0	1	4.639253664	4.642000000	4.280000000	-0.0041372705	0.0016672588	0.0064865780
+0	2	4.639253664	4.642000000	2.500000000	-0.0041825261	0.0001610399	-0.0041072019
+0	3	3.389953664	2.500000000	2.500000000	0.0037874780	0.0006756535	-0.0036058484
+0	4	3.389953664	2.500000000	4.280000000	0.0039422817	-0.0013279043	0.0063116571
+0	5	2.500000000	3.758650838	3.390000000	-0.0017399426	0.0064015344	-0.0001829030
+1	0	4.639253664	4.012700000	3.390000000	-0.0015950056	-0.0029796917	-0.0025517853
+1	1	3.389953664	3.129300000	3.390000000	0.0035761706	0.0013418296	-0.0024604028
+MeanForce:	0.0059917744436
+0	0	5.529207327	3.383349162	3.390000000	0.0023294054	-0.0068994851	-0.0000665220
+0	1	4.639253664	4.642000000	4.280000000	-0.0035457656	0.0009638881	0.0051874673
+0	2	4.639253664	4.642000000	2.500000000	-0.0036390453	0.0004429061	-0.0046306900
+0	3	3.389953664	2.500000000	2.500000000	0.0039829645	-0.0008281734	-0.0052452919
+0	4	3.389953664	2.500000000	4.280000000	0.0036145505	-0.0004766685	0.0047225554
+0	5	2.500000000	3.758650838	3.390000000	-0.0003733341	0.0058909409	0.0001509278
+1	0	4.639253664	4.012700000	3.390000000	-0.0052653206	-0.0013605556	-0.0005334688
+1	1	3.389953664	3.129300000	3.390000000	0.0028965451	0.0022671476	0.0004150222
+MeanForce:	0.00590254139736
+0	0	5.529207327	3.383349162	3.390000000	0.0016882462	-0.0065822215	0.0002671412
+0	1	4.639253664	4.642000000	4.280000000	-0.0039897101	-0.0003543824	0.0036455360
+0	2	4.639253664	4.642000000	2.500000000	-0.0038971841	0.0017085249	-0.0058639669
+0	3	3.389953664	2.500000000	2.500000000	0.0042309551	-0.0010205178	-0.0053080125
+0	4	3.389953664	2.500000000	4.280000000	0.0040298588	-0.0013396303	0.0055824764
+0	5	2.500000000	3.758650838	3.390000000	-0.0003727296	0.0059134362	-0.0000245546
+1	0	4.639253664	4.012700000	3.390000000	-0.0037891853	-0.0021011006	0.0015574955
+1	1	3.389953664	3.129300000	3.390000000	0.0020997490	0.0037758915	0.0001438851
+MeanForce:	0.00602404720176
+0	0	5.529207327	3.383349162	3.390000000	0.0021620765	-0.0070693534	-0.0001572504
+0	1	4.639253664	4.642000000	4.280000000	-0.0038012788	0.0002403253	0.0041185339
+0	2	4.639253664	4.642000000	2.500000000	-0.0037117845	0.0009644441	-0.0054665648
+0	3	3.389953664	2.500000000	2.500000000	0.0037316663	0.0003414109	-0.0033751125
+0	4	3.389953664	2.500000000	4.280000000	0.0041225532	-0.0009325153	0.0054034612
+0	5	2.500000000	3.758650838	3.390000000	-0.0008407799	0.0061507461	-0.0000351453
+1	0	4.639253664	4.012700000	3.390000000	-0.0044425203	-0.0008913264	0.0018111733
+1	1	3.389953664	3.129300000	3.390000000	0.0027800675	0.0011962687	-0.0022990954
+MeanForce:	0.00580918247425
+0	0	5.529207327	3.383349162	3.390000000	0.0008262397	-0.0061286512	0.0004366392
+0	1	4.639253664	4.642000000	4.280000000	-0.0034211166	0.0009589198	0.0048047573
+0	2	4.639253664	4.642000000	2.500000000	-0.0042649980	0.0006013026	-0.0042927606
+0	3	3.389953664	2.500000000	2.500000000	0.0039388977	-0.0000048912	-0.0038206799
+0	4	3.389953664	2.500000000	4.280000000	0.0041334690	-0.0016482341	0.0064129821
+0	5	2.500000000	3.758650838	3.390000000	-0.0017629518	0.0072135665	0.0000484222
+1	0	4.639253664	4.012700000	3.390000000	-0.0038996307	-0.0027888343	-0.0005016784
+1	1	3.389953664	3.129300000	3.390000000	0.0044500908	0.0017968218	-0.0030876818
+MeanForce:	0.00618781702623
+0	0	5.529207327	3.383349162	3.390000000	0.0014624557	-0.0066267060	0.0003199515
+0	1	4.639253664	4.642000000	4.280000000	-0.0039126820	0.0015502973	0.0066037747
+0	2	4.639253664	4.642000000	2.500000000	-0.0034782454	0.0001928084	-0.0036362856
+0	3	3.389953664	2.500000000	2.500000000	0.0043498055	-0.0004794436	-0.0056733480
+0	4	3.389953664	2.500000000	4.280000000	0.0040496155	0.0002796451	0.0035039612
+0	5	2.500000000	3.758650838	3.390000000	-0.0013678969	0.0072658736	-0.0003851974
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+0	2	4.639253664	4.642000000	2.500000000	-0.0041558108	0.0013510326	-0.0050539614
+0	3	3.389953664	2.500000000	2.500000000	0.0038342821	-0.0014197242	-0.0061156964
+0	4	3.389953664	2.500000000	4.280000000	0.0038391440	-0.0006220760	0.0048540821
+0	5	2.500000000	3.758650838	3.390000000	-0.0003059080	0.0055034105	-0.0000473217
+1	0	4.639253664	4.012700000	3.390000000	-0.0029210589	-0.0050838811	-0.0017256541
+1	1	3.389953664	3.129300000	3.390000000	0.0030683053	0.0043733956	0.0015436057
+MeanForce:	0.00644397060474
+0	0	5.529207327	3.383349162	3.390000000	0.0006612243	-0.0064422644	0.0000137594
+0	1	4.639253664	4.642000000	4.280000000	-0.0042084426	-0.0005434053	0.0032302872
+0	2	4.639253664	4.642000000	2.500000000	-0.0043086785	-0.0001421031	-0.0038695215
+0	3	3.389953664	2.500000000	2.500000000	0.0038301377	-0.0013421823	-0.0061152909
+0	4	3.389953664	2.500000000	4.280000000	0.0042214253	-0.0002530031	0.0042824075
+0	5	2.500000000	3.758650838	3.390000000	-0.0000556797	0.0057267780	-0.0003396745
+1	0	4.639253664	4.012700000	3.390000000	-0.0003997071	0.0012501479	0.0007110964
+1	1	3.389953664	3.129300000	3.390000000	0.0002597205	0.0017460323	0.0020869364
+MeanForce:	0.00511542552689
+0	0	5.529207327	3.383349162	3.390000000	0.0011266652	-0.0071614036	0.0001297194
+0	1	4.639253664	4.642000000	4.280000000	-0.0039696319	0.0016039903	0.0057161636
+0	2	4.639253664	4.642000000	2.500000000	-0.0042267809	0.0017462073	-0.0058962228
+0	3	3.389953664	2.500000000	2.500000000	0.0039876300	-0.0007254890	-0.0049890316
+0	4	3.389953664	2.500000000	4.280000000	0.0039233324	-0.0005762857	0.0048976812
+0	5	2.500000000	3.758650838	3.390000000	-0.0012875641	0.0066318511	0.0000837309
+1	0	4.639253664	4.012700000	3.390000000	-0.0027186311	-0.0026406256	0.0001497732
+1	1	3.389953664	3.129300000	3.390000000	0.0031649804	0.0011217551	-0.0000918138
+MeanForce:	0.0060615369213
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment09/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	16.76	0.59	0.18	0.00	0.01	0.00	0.16	0.15	0.15	0.00	0.01	0.42	0.00	0.01	0.01	0.36	0.00	0.35	0.35	0.00	0.00	0.00	0.00	0.00	
+Wall	20.57	0.63	0.20	0.00	0.01	0.00	0.19	0.18	0.18	0.00	0.01	0.43	0.00	0.00	0.00	0.38	0.00	0.37	0.37	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-78.7929913420
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,343 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389953664	4.642000000	2.500000000	0.0040017418	0.0007394765	-0.0050512332
+0	1	3.389953664	4.642000000	4.280000000	0.0040017418	0.0007394765	0.0050512332
+0	2	2.500000000	3.383349162	3.390000000	-0.0010390707	-0.0064006412	-0.0000000000
+0	3	4.639253664	2.500000000	4.280000000	-0.0040016893	-0.0007394455	0.0050512366
+0	4	4.639253664	2.500000000	2.500000000	-0.0040016893	-0.0007394455	-0.0050512366
+0	5	5.529208277	3.758649494	3.390000000	0.0010391704	0.0064004896	0.0000000000
+1	0	3.389953664	4.012700000	3.390000000	0.0031611490	-0.0022291657	-0.0000000000
+1	1	4.639253664	3.129300000	3.390000000	-0.0031613536	0.0022292554	-0.0000000000
+MeanForce:	0.00583142065196
+0	0	3.389953664	4.642000000	2.500000000	0.0040017433	0.0007394747	-0.0050512322
+0	1	3.389953664	4.642000000	4.280000000	0.0040017433	0.0007394747	0.0050512322
+0	2	2.500000000	3.383349162	3.390000000	-0.0010390690	-0.0064006416	-0.0000000000
+0	3	4.639253664	2.500000000	4.280000000	-0.0040016909	-0.0007394438	0.0050512356
+0	4	4.639253664	2.500000000	2.500000000	-0.0040016909	-0.0007394438	-0.0050512356
+0	5	5.529208277	3.758649494	3.390000000	0.0010391687	0.0064004900	-0.0000000000
+1	0	3.389953664	4.012700000	3.390000000	0.0031611498	-0.0022291668	-0.0000000000
+1	1	4.639253664	3.129300000	3.390000000	-0.0031613544	0.0022292565	-0.0000000000
+MeanForce:	0.0058314209935
+0	0	3.389953664	4.642000000	2.500000000	0.0042171522	0.0009322820	-0.0053531688
+0	1	3.389953664	4.642000000	4.280000000	0.0039283424	0.0002021304	0.0044046244
+0	2	2.500000000	3.383349162	3.390000000	-0.0007553083	-0.0063882011	0.0002163745
+0	3	4.639253664	2.500000000	4.280000000	-0.0038747169	-0.0011996254	0.0062165940
+0	4	4.639253664	2.500000000	2.500000000	-0.0037603569	-0.0020444542	-0.0072278836
+0	5	5.529208277	3.758649494	3.390000000	0.0018168524	0.0067760673	0.0000689830
+1	0	3.389953664	4.012700000	3.390000000	0.0029516267	-0.0019310089	0.0009013282
+1	1	4.639253664	3.129300000	3.390000000	-0.0045235917	0.0036528099	0.0007731483
+MeanForce:	0.00644557987027
+0	0	3.389953664	4.642000000	2.500000000	0.0039810568	0.0005545223	-0.0057117962
+0	1	3.389953664	4.642000000	4.280000000	0.0040364159	0.0017982342	0.0073653835
+0	2	2.500000000	3.383349162	3.390000000	-0.0007413150	-0.0062173717	-0.0000820445
+0	3	4.639253664	2.500000000	4.280000000	-0.0041348064	-0.0007318041	0.0051705330
+0	4	4.639253664	2.500000000	2.500000000	-0.0040822817	-0.0009903059	-0.0054699850
+0	5	5.529208277	3.758649494	3.390000000	0.0006495693	0.0061793908	0.0000079789
+1	0	3.389953664	4.012700000	3.390000000	0.0027993332	-0.0033072277	-0.0015178904
+1	1	4.639253664	3.129300000	3.390000000	-0.0025079721	0.0027145620	0.0002378207
+MeanForce:	0.00623764274354
+0	0	3.389953664	4.642000000	2.500000000	0.0044889498	0.0001927007	-0.0043577032
+0	1	3.389953664	4.642000000	4.280000000	0.0041026416	0.0006612901	0.0050394517
+0	2	2.500000000	3.383349162	3.390000000	-0.0014532121	-0.0075322596	0.0001862842
+0	3	4.639253664	2.500000000	4.280000000	-0.0036847995	0.0002811118	0.0040055804
+0	4	4.639253664	2.500000000	2.500000000	-0.0037074189	-0.0002415094	-0.0045056507
+0	5	5.529208277	3.758649494	3.390000000	0.0014590809	0.0067440145	0.0001158159
+1	0	3.389953664	4.012700000	3.390000000	0.0033761348	-0.0001149520	-0.0006718651
+1	1	4.639253664	3.129300000	3.390000000	-0.0045813766	0.0000096039	0.0001880868
+MeanForce:	0.00583559502673
+0	0	3.389953664	4.642000000	2.500000000	0.0039545988	0.0019018452	-0.0066055766
+0	1	3.389953664	4.642000000	4.280000000	0.0038073216	0.0013832975	0.0058959147
+0	2	2.500000000	3.383349162	3.390000000	-0.0020120943	-0.0070637381	0.0000739332
+0	3	4.639253664	2.500000000	4.280000000	-0.0036109946	-0.0012991080	0.0054691524
+0	4	4.639253664	2.500000000	2.500000000	-0.0036230445	-0.0006807399	-0.0048441276
+0	5	5.529208277	3.758649494	3.390000000	0.0021831710	0.0070630582	-0.0001310730
+1	0	3.389953664	4.012700000	3.390000000	0.0051354345	-0.0035318889	0.0005914443
+1	1	4.639253664	3.129300000	3.390000000	-0.0058343924	0.0022272740	-0.0004496675
+MeanForce:	0.00688915012157
+0	0	3.389953664	4.642000000	2.500000000	0.0041588767	-0.0002692902	-0.0035838353
+0	1	3.389953664	4.642000000	4.280000000	0.0041909049	0.0011114001	0.0059086387
+0	2	2.500000000	3.383349162	3.390000000	-0.0000342132	-0.0058365403	0.0001831260
+0	3	4.639253664	2.500000000	4.280000000	-0.0036903858	-0.0010316245	0.0044033991
+0	4	4.639253664	2.500000000	2.500000000	-0.0038611585	-0.0018226248	-0.0057532949
+0	5	5.529208277	3.758649494	3.390000000	0.0024843089	0.0069671990	-0.0000180883
+1	0	3.389953664	4.012700000	3.390000000	0.0025370355	-0.0028337004	-0.0028010058
+1	1	4.639253664	3.129300000	3.390000000	-0.0057853686	0.0037151811	0.0016610605
+MeanForce:	0.00635755767257
+0	0	3.389953664	4.642000000	2.500000000	0.0041014002	0.0013517952	-0.0056693465
+0	1	3.389953664	4.642000000	4.280000000	0.0042227697	0.0007530274	0.0053037692
+0	2	2.500000000	3.383349162	3.390000000	-0.0012556493	-0.0064946387	0.0001892428
+0	3	4.639253664	2.500000000	4.280000000	-0.0041265472	-0.0003931569	0.0040107435
+0	4	4.639253664	2.500000000	2.500000000	-0.0044190453	-0.0017302022	-0.0059446515
+0	5	5.529208277	3.758649494	3.390000000	-0.0002509989	0.0059955374	0.0001302308
+1	0	3.389953664	4.012700000	3.390000000	0.0022965139	-0.0023477136	-0.0001512021
+1	1	4.639253664	3.129300000	3.390000000	-0.0005684432	0.0028653514	0.0021312137
+MeanForce:	0.00585574088658
+0	0	3.389953664	4.642000000	2.500000000	0.0035899588	0.0007193082	-0.0049641697
+0	1	3.389953664	4.642000000	4.280000000	0.0036058421	0.0005232357	0.0048295853
+0	2	2.500000000	3.383349162	3.390000000	-0.0007998222	-0.0063523113	0.0000487371
+0	3	4.639253664	2.500000000	4.280000000	-0.0036361365	0.0007700335	0.0033117415
+0	4	4.639253664	2.500000000	2.500000000	-0.0040316598	-0.0006504191	-0.0050550888
+0	5	5.529208277	3.758649494	3.390000000	0.0020656175	0.0073692392	0.0003212963
+1	0	3.389953664	4.012700000	3.390000000	0.0033303055	-0.0009355107	-0.0000134251
+1	1	4.639253664	3.129300000	3.390000000	-0.0041241055	-0.0014435756	0.0015213233
+MeanForce:	0.00573043887519
+0	0	3.389953664	4.642000000	2.500000000	0.0036715298	0.0007612271	-0.0043728786
+0	1	3.389953664	4.642000000	4.280000000	0.0038861863	0.0015324904	0.0061701361
+0	2	2.500000000	3.383349162	3.390000000	0.0002052841	-0.0054807558	0.0002266426
+0	3	4.639253664	2.500000000	4.280000000	-0.0039046941	-0.0003664416	0.0044120429
+0	4	4.639253664	2.500000000	2.500000000	-0.0040167487	-0.0009494354	-0.0060412697
+0	5	5.529208277	3.758649494	3.390000000	0.0006650443	0.0064824885	-0.0003623227
+1	0	3.389953664	4.012700000	3.390000000	0.0036299722	-0.0044038491	-0.0026721768
+1	1	4.639253664	3.129300000	3.390000000	-0.0041365740	0.0024242758	0.0026398262
+MeanForce:	0.00627777562634
+0	0	3.389953664	4.642000000	2.500000000	0.0044652565	0.0014187437	-0.0059182604
+0	1	3.389953664	4.642000000	4.280000000	0.0037644910	0.0010381087	0.0051180657
+0	2	2.500000000	3.383349162	3.390000000	0.0000176490	-0.0051715418	0.0001804202
+0	3	4.639253664	2.500000000	4.280000000	-0.0043984489	-0.0004854267	0.0048359822
+0	4	4.639253664	2.500000000	2.500000000	-0.0042175174	-0.0012478858	-0.0056197888
+0	5	5.529208277	3.758649494	3.390000000	0.0010092147	0.0062062475	0.0000179083
+1	0	3.389953664	4.012700000	3.390000000	0.0014148769	-0.0049808354	0.0011088338
+1	1	4.639253664	3.129300000	3.390000000	-0.0020555218	0.0032225897	0.0002768390
+MeanForce:	0.00603343680213
+0	0	3.389953664	4.642000000	2.500000000	0.0042373378	0.0003132628	-0.0047463929
+0	1	3.389953664	4.642000000	4.280000000	0.0038730427	0.0000696293	0.0044132782
+0	2	2.500000000	3.383349162	3.390000000	-0.0000574694	-0.0061164234	0.0002079717
+0	3	4.639253664	2.500000000	4.280000000	-0.0039191960	-0.0015036673	0.0057734040
+0	4	4.639253664	2.500000000	2.500000000	-0.0041899157	-0.0002520311	-0.0042611461
+0	5	5.529208277	3.758649494	3.390000000	0.0004104228	0.0062633167	0.0000285648
+1	0	3.389953664	4.012700000	3.390000000	0.0012135097	-0.0004234125	0.0000701194
+1	1	4.639253664	3.129300000	3.390000000	-0.0015677319	0.0016493256	-0.0014857990
+MeanForce:	0.00522048406724
+0	0	3.389953664	4.642000000	2.500000000	0.0037895408	0.0006562765	-0.0050068252
+0	1	3.389953664	4.642000000	4.280000000	0.0041610423	-0.0000788455	0.0041757273
+0	2	2.500000000	3.383349162	3.390000000	-0.0026694648	-0.0078026159	-0.0001165091
+0	3	4.639253664	2.500000000	4.280000000	-0.0040772660	-0.0008507189	0.0045813712
+0	4	4.639253664	2.500000000	2.500000000	-0.0041459704	-0.0022201536	-0.0071524180
+0	5	5.529208277	3.758649494	3.390000000	0.0007273375	0.0062645891	-0.0003196187
+1	0	3.389953664	4.012700000	3.390000000	0.0051285987	0.0000239970	0.0005005890
+1	1	4.639253664	3.129300000	3.390000000	-0.0029138183	0.0040074714	0.0033376835
+MeanForce:	0.00658126417892
+0	0	3.389953664	4.642000000	2.500000000	0.0039207734	0.0013972703	-0.0064368960
+0	1	3.389953664	4.642000000	4.280000000	0.0037946956	-0.0003781606	0.0037728167
+0	2	2.500000000	3.383349162	3.390000000	-0.0014616091	-0.0064153624	0.0000078079
+0	3	4.639253664	2.500000000	4.280000000	-0.0039035392	-0.0003197479	0.0042180117
+0	4	4.639253664	2.500000000	2.500000000	-0.0038002211	-0.0012666981	-0.0054930029
+0	5	5.529208277	3.758649494	3.390000000	-0.0006937892	0.0048332301	-0.0000032078
+1	0	3.389953664	4.012700000	3.390000000	0.0048434071	-0.0025920669	0.0028127291
+1	1	4.639253664	3.129300000	3.390000000	-0.0026997175	0.0047415355	0.0011217413
+MeanForce:	0.00609859956849
+0	0	3.389953664	4.642000000	2.500000000	0.0041898720	0.0020030034	-0.0067345794
+0	1	3.389953664	4.642000000	4.280000000	0.0042607921	0.0007197310	0.0045485537
+0	2	2.500000000	3.383349162	3.390000000	0.0006951655	-0.0054969777	-0.0002470268
+0	3	4.639253664	2.500000000	4.280000000	-0.0038699331	-0.0017160169	0.0066040595
+0	4	4.639253664	2.500000000	2.500000000	-0.0040311121	-0.0006621145	-0.0043648666
+0	5	5.529208277	3.758649494	3.390000000	0.0012069239	0.0062766978	0.0004282205
+1	0	3.389953664	4.012700000	3.390000000	0.0014937429	-0.0048709316	0.0027625442
+1	1	4.639253664	3.129300000	3.390000000	-0.0039454512	0.0037466085	-0.0029969052
+MeanForce:	0.00652959219738
+0	0	3.389953664	4.642000000	2.500000000	0.0041906779	0.0007218542	-0.0042132146
+0	1	3.389953664	4.642000000	4.280000000	0.0042814382	0.0020743273	0.0068443471
+0	2	2.500000000	3.383349162	3.390000000	-0.0005453241	-0.0059916267	0.0003176497
+0	3	4.639253664	2.500000000	4.280000000	-0.0037363279	-0.0007912207	0.0051090164
+0	4	4.639253664	2.500000000	2.500000000	-0.0042761901	-0.0009197858	-0.0056901070
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+0	2	2.500000000	3.383349162	3.390000000	-0.0012676675	-0.0065221786	-0.0002926414
+0	3	4.639253664	2.500000000	4.280000000	-0.0038541192	-0.0016628810	0.0061882771
+0	4	4.639253664	2.500000000	2.500000000	-0.0037624210	-0.0015834580	-0.0056264288
+0	5	5.529208277	3.758649494	3.390000000	-0.0006211571	0.0052304344	0.0001508915
+1	0	3.389953664	4.012700000	3.390000000	0.0030727799	-0.0001634782	-0.0002098514
+1	1	4.639253664	3.129300000	3.390000000	-0.0015136153	0.0047197952	-0.0010922511
+MeanForce:	0.00577416575739
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment10/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	16.48	0.55	0.15	0.00	0.01	0.00	0.14	0.13	0.13	0.00	0.01	0.40	0.00	0.02	0.00	0.36	0.00	0.36	0.36	0.00	0.00	0.00	0.00	0.00	
+Wall	18.96	0.76	0.28	0.00	0.01	0.00	0.26	0.26	0.26	0.00	0.01	0.48	0.00	0.01	0.00	0.37	0.00	0.36	0.36	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-78.7929890815
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,343 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	5.529177412	3.758617254	3.390000000	0.0010360251	0.0064013865	-0.0000000000
+0	1	4.639200000	2.500000000	2.500000000	-0.0040014709	-0.0007379165	-0.0050514024
+0	2	4.639200000	2.500000000	4.280000000	-0.0040014709	-0.0007379165	0.0050514024
+0	3	3.390000000	4.642000000	4.280000000	0.0040043046	0.0007397156	0.0050511958
+0	4	3.390000000	4.642000000	2.500000000	0.0040043046	0.0007397156	-0.0050511958
+0	5	2.500000000	3.383300000	3.390000000	-0.0010693356	-0.0064326168	-0.0000000000
+1	0	4.639200000	3.129300000	3.390000000	-0.0031995654	0.0022470762	-0.0000000000
+1	1	3.390000000	4.012700000	3.390000000	0.0032272085	-0.0022194443	-0.0000000000
+MeanForce:	0.00584764571125
+0	0	5.529177412	3.758617254	3.390000000	0.0010360237	0.0064013870	-0.0000000000
+0	1	4.639200000	2.500000000	2.500000000	-0.0040014724	-0.0007379148	-0.0050514015
+0	2	4.639200000	2.500000000	4.280000000	-0.0040014724	-0.0007379148	0.0050514015
+0	3	3.390000000	4.642000000	4.280000000	0.0040043062	0.0007397137	0.0050511947
+0	4	3.390000000	4.642000000	2.500000000	0.0040043062	0.0007397137	-0.0050511947
+0	5	2.500000000	3.383300000	3.390000000	-0.0010693338	-0.0064326172	-0.0000000000
+1	0	4.639200000	3.129300000	3.390000000	-0.0031995667	0.0022470777	-0.0000000000
+1	1	3.390000000	4.012700000	3.390000000	0.0032272091	-0.0022194453	-0.0000000000
+MeanForce:	0.00584764611718
+0	0	5.529177412	3.758617254	3.390000000	0.0010768604	0.0064733466	0.0001167364
+0	1	4.639200000	2.500000000	2.500000000	-0.0040911008	-0.0005670017	-0.0042099752
+0	2	4.639200000	2.500000000	4.280000000	-0.0039653019	0.0007767052	0.0023904823
+0	3	3.390000000	4.642000000	4.280000000	0.0040574899	0.0011623034	0.0055765285
+0	4	3.390000000	4.642000000	2.500000000	0.0042223610	0.0006166723	-0.0048682455
+0	5	2.500000000	3.383300000	3.390000000	-0.0007668024	-0.0064121363	0.0000678223
+1	0	4.639200000	3.129300000	3.390000000	-0.0030942224	0.0004204536	0.0016507231
+1	1	3.390000000	4.012700000	3.390000000	0.0025607162	-0.0024703431	-0.0007240720
+MeanForce:	0.00553056214568
+0	0	5.529177412	3.758617254	3.390000000	0.0015740394	0.0066268111	-0.0001982145
+0	1	4.639200000	2.500000000	2.500000000	-0.0038244827	-0.0006484565	-0.0054407196
+0	2	4.639200000	2.500000000	4.280000000	-0.0038145868	0.0000013501	0.0041297430
+0	3	3.390000000	4.642000000	4.280000000	0.0040015583	-0.0003016414	0.0039288453
+0	4	3.390000000	4.642000000	2.500000000	0.0043759900	0.0002256518	-0.0038019073
+0	5	2.500000000	3.383300000	3.390000000	-0.0002321882	-0.0061290852	0.0006175113
+1	0	4.639200000	3.129300000	3.390000000	-0.0037631164	0.0008569290	0.0018338539
+1	1	3.390000000	4.012700000	3.390000000	0.0016827863	-0.0006315589	-0.0010691120
+MeanForce:	0.00538299807381
+0	0	5.529177412	3.758617254	3.390000000	0.0004253178	0.0054245966	0.0002711596
+0	1	4.639200000	2.500000000	2.500000000	-0.0044313536	-0.0018797675	-0.0062406477
+0	2	4.639200000	2.500000000	4.280000000	-0.0039627728	-0.0017638580	0.0061151832
+0	3	3.390000000	4.642000000	4.280000000	0.0043265135	0.0014057323	0.0064077825
+0	4	3.390000000	4.642000000	2.500000000	0.0044467556	0.0009950034	-0.0052712846
+0	5	2.500000000	3.383300000	3.390000000	-0.0007651787	-0.0058067374	0.0003570866
+1	0	4.639200000	3.129300000	3.390000000	-0.0018916004	0.0064145786	0.0001544543
+1	1	3.390000000	4.012700000	3.390000000	0.0018523187	-0.0047895480	-0.0017937339
+MeanForce:	0.00670621231323
+0	0	5.529177412	3.758617254	3.390000000	0.0013806936	0.0066071220	0.0000806855
+0	1	4.639200000	2.500000000	2.500000000	-0.0042136641	-0.0000266524	-0.0039444903
+0	2	4.639200000	2.500000000	4.280000000	-0.0038292201	-0.0012240596	0.0054903740
+0	3	3.390000000	4.642000000	4.280000000	0.0046625403	0.0009782549	0.0055532155
+0	4	3.390000000	4.642000000	2.500000000	0.0041933740	-0.0000721602	-0.0038415186
+0	5	2.500000000	3.383300000	3.390000000	-0.0000078341	-0.0061512866	-0.0001570599
+1	0	4.639200000	3.129300000	3.390000000	-0.0025476218	0.0012789171	-0.0012106783
+1	1	3.390000000	4.012700000	3.390000000	0.0003617321	-0.0013901352	-0.0019705279
+MeanForce:	0.00550250424363
+0	0	5.529177412	3.758617254	3.390000000	0.0001645150	0.0060918684	0.0001878753
+0	1	4.639200000	2.500000000	2.500000000	-0.0042699930	-0.0018575084	-0.0062950009
+0	2	4.639200000	2.500000000	4.280000000	-0.0039544102	-0.0008525872	0.0049879993
+0	3	3.390000000	4.642000000	4.280000000	0.0038429370	0.0009408206	0.0053118847
+0	4	3.390000000	4.642000000	2.500000000	0.0037735512	-0.0003862454	-0.0030086441
+0	5	2.500000000	3.383300000	3.390000000	-0.0027443238	-0.0076926151	0.0001572670
+1	0	4.639200000	3.129300000	3.390000000	-0.0030496659	0.0041109448	0.0013742233
+1	1	3.390000000	4.012700000	3.390000000	0.0062373897	-0.0003546776	-0.0027156046
+MeanForce:	0.00651190546008
+0	0	5.529177412	3.758617254	3.390000000	0.0010816476	0.0068164383	0.0000254482
+0	1	4.639200000	2.500000000	2.500000000	-0.0040254616	-0.0014914173	-0.0055550758
+0	2	4.639200000	2.500000000	4.280000000	-0.0042202347	-0.0010252474	0.0051970201
+0	3	3.390000000	4.642000000	4.280000000	0.0040366770	-0.0002410389	0.0034561668
+0	4	3.390000000	4.642000000	2.500000000	0.0041901258	0.0022740106	-0.0073581146
+0	5	2.500000000	3.383300000	3.390000000	-0.0006872639	-0.0063036724	-0.0001241893
+1	0	4.639200000	3.129300000	3.390000000	-0.0037782917	0.0032958561	-0.0000208039
+1	1	3.390000000	4.012700000	3.390000000	0.0034028014	-0.0033249289	0.0043795486
+MeanForce:	0.00657558849465
+0	0	5.529177412	3.758617254	3.390000000	0.0007423558	0.0061854546	-0.0000445116
+0	1	4.639200000	2.500000000	2.500000000	-0.0040339571	-0.0013581758	-0.0062005457
+0	2	4.639200000	2.500000000	4.280000000	-0.0043693016	0.0004328719	0.0039416119
+0	3	3.390000000	4.642000000	4.280000000	0.0042413247	0.0001366213	0.0044678982
+0	4	3.390000000	4.642000000	2.500000000	0.0040082648	0.0001884762	-0.0050201838
+0	5	2.500000000	3.383300000	3.390000000	-0.0010870758	-0.0061187571	-0.0003708968
+1	0	4.639200000	3.129300000	3.390000000	-0.0018621913	0.0019921670	0.0020108003
+1	1	3.390000000	4.012700000	3.390000000	0.0023605804	-0.0014586580	0.0012158275
+MeanForce:	0.00561043073709
+0	0	5.529177412	3.758617254	3.390000000	0.0013404987	0.0063716097	0.0000557129
+0	1	4.639200000	2.500000000	2.500000000	-0.0040353786	-0.0007225787	-0.0048834562
+0	2	4.639200000	2.500000000	4.280000000	-0.0041096973	-0.0010717988	0.0055970352
+0	3	3.390000000	4.642000000	4.280000000	0.0038697176	0.0018576265	0.0056371663
+0	4	3.390000000	4.642000000	2.500000000	0.0040899342	0.0008245620	-0.0044993961
+0	5	2.500000000	3.383300000	3.390000000	0.0009184097	-0.0045178576	-0.0000631206
+1	0	4.639200000	3.129300000	3.390000000	-0.0038560343	0.0035336707	-0.0010531359
+1	1	3.390000000	4.012700000	3.390000000	0.0017825500	-0.0062752337	-0.0007908055
+MeanForce:	0.00620652559479
+0	0	5.529177412	3.758617254	3.390000000	0.0012900199	0.0064602293	0.0004616425
+0	1	4.639200000	2.500000000	2.500000000	-0.0039407153	-0.0006337101	-0.0047330195
+0	2	4.639200000	2.500000000	4.280000000	-0.0039950629	-0.0007756356	0.0059339499
+0	3	3.390000000	4.642000000	4.280000000	0.0039004428	0.0007812868	0.0044206264
+0	4	3.390000000	4.642000000	2.500000000	0.0045208352	0.0010882143	-0.0055631584
+0	5	2.500000000	3.383300000	3.390000000	-0.0011096787	-0.0068557178	-0.0000560260
+1	0	4.639200000	3.129300000	3.390000000	-0.0023506243	0.0012747269	-0.0024925193
+1	1	3.390000000	4.012700000	3.390000000	0.0016847832	-0.0013393939	0.0020285042
+MeanForce:	0.00584330444077
+0	0	5.529177412	3.758617254	3.390000000	0.0037719386	0.0082224366	-0.0000139995
+0	1	4.639200000	2.500000000	2.500000000	-0.0041663548	-0.0006013465	-0.0049436320
+0	2	4.639200000	2.500000000	4.280000000	-0.0041391162	-0.0006531749	0.0049446429
+0	3	3.390000000	4.642000000	4.280000000	0.0039869406	0.0002863344	0.0042913833
+0	4	3.390000000	4.642000000	2.500000000	0.0039340606	0.0007611541	-0.0050322960
+0	5	2.500000000	3.383300000	3.390000000	-0.0013637327	-0.0066018519	-0.0000527969
+1	0	4.639200000	3.129300000	3.390000000	-0.0059257361	0.0006005678	0.0000379881
+1	1	3.390000000	4.012700000	3.390000000	0.0039019999	-0.0020141196	0.0007687102
+MeanForce:	0.00643421400183
+0	0	5.529177412	3.758617254	3.390000000	0.0010828841	0.0065823179	-0.0002713230
+0	1	4.639200000	2.500000000	2.500000000	-0.0040617666	-0.0000671812	-0.0048064743
+0	2	4.639200000	2.500000000	4.280000000	-0.0044309031	-0.0001894786	0.0047772584
+0	3	3.390000000	4.642000000	4.280000000	0.0042356475	0.0021501116	0.0064077937
+0	4	3.390000000	4.642000000	2.500000000	0.0041348284	0.0017103328	-0.0055972945
+0	5	2.500000000	3.383300000	3.390000000	-0.0009330777	-0.0064817185	0.0000606037
+1	0	4.639200000	3.129300000	3.390000000	-0.0029821509	0.0012255975	0.0003487920
+1	1	3.390000000	4.012700000	3.390000000	0.0029545383	-0.0049299814	-0.0009193561
+MeanForce:	0.00628036083553
+0	0	5.529177412	3.758617254	3.390000000	0.0011828084	0.0062081432	-0.0005700829
+0	1	4.639200000	2.500000000	2.500000000	-0.0037668321	-0.0024161448	-0.0077274010
+0	2	4.639200000	2.500000000	4.280000000	-0.0039116625	-0.0005375917	0.0040666368
+0	3	3.390000000	4.642000000	4.280000000	0.0044133873	0.0008588097	0.0050936725
+0	4	3.390000000	4.642000000	2.500000000	0.0040568609	0.0007061359	-0.0049083153
+0	5	2.500000000	3.383300000	3.390000000	-0.0010601942	-0.0067287588	-0.0001918022
+1	0	4.639200000	3.129300000	3.390000000	-0.0036767069	0.0039939045	0.0046542880
+1	1	3.390000000	4.012700000	3.390000000	0.0027623391	-0.0020844980	-0.0004169958
+MeanForce:	0.00644939098207
+0	0	5.529177412	3.758617254	3.390000000	0.0008098887	0.0066979615	-0.0000880834
+0	1	4.639200000	2.500000000	2.500000000	-0.0039382610	-0.0011504281	-0.0050451778
+0	2	4.639200000	2.500000000	4.280000000	-0.0043435744	-0.0015524271	0.0057530950
+0	3	3.390000000	4.642000000	4.280000000	0.0040614362	0.0002396443	0.0042498248
+0	4	3.390000000	4.642000000	2.500000000	0.0040853741	-0.0001143395	-0.0039560521
+0	5	2.500000000	3.383300000	3.390000000	-0.0007882904	-0.0063682607	-0.0000511611
+1	0	4.639200000	3.129300000	3.390000000	-0.0017376752	0.0023038271	-0.0008869644
+1	1	3.390000000	4.012700000	3.390000000	0.0018511021	-0.0000559775	0.0000245189
+MeanForce:	0.0054354468084
+0	0	5.529177412	3.758617254	3.390000000	0.0019774750	0.0073674216	0.0000615630
+0	1	4.639200000	2.500000000	2.500000000	-0.0039233099	-0.0001060622	-0.0042765615
+0	2	4.639200000	2.500000000	4.280000000	-0.0037797379	-0.0009058112	0.0053903099
+0	3	3.390000000	4.642000000	4.280000000	0.0038364306	0.0010081092	0.0054468204
+0	4	3.390000000	4.642000000	2.500000000	0.0040579374	0.0001841141	-0.0043136047
+0	5	2.500000000	3.383300000	3.390000000	-0.0032289037	-0.0078310071	0.0000954116
+1	0	4.639200000	3.129300000	3.390000000	-0.0051598290	0.0009829408	-0.0012067421
+1	1	3.390000000	4.012700000	3.390000000	0.0062199376	-0.0006997052	-0.0011971965
+MeanForce:	0.00662187053441
+0	0	5.529177412	3.758617254	3.390000000	0.0017909261	0.0066319301	-0.0002869609
+0	1	4.639200000	2.500000000	2.500000000	-0.0035355547	-0.0009663386	-0.0047882872
+0	2	4.639200000	2.500000000	4.280000000	-0.0041479142	-0.0012445616	0.0052942432
+0	3	3.390000000	4.642000000	4.280000000	0.0038555582	0.0012309576	0.0060607593
+0	4	3.390000000	4.642000000	2.500000000	0.0041487750	0.0007135110	-0.0052121545
+0	5	2.500000000	3.383300000	3.390000000	-0.0015656169	-0.0067185232	0.0001665811
+1	0	4.639200000	3.129300000	3.390000000	-0.0043752938	0.0029166127	-0.0005211139
+1	1	3.390000000	4.012700000	3.390000000	0.0038291203	-0.0025635880	-0.0007130671
+MeanForce:	0.00632257681941
+0	0	5.529177412	3.758617254	3.390000000	0.0015783345	0.0073727422	-0.0000573744
+0	1	4.639200000	2.500000000	2.500000000	-0.0044228285	-0.0010006743	-0.0059320619
+0	2	4.639200000	2.500000000	4.280000000	-0.0040334074	0.0002553773	0.0036829204
+0	3	3.390000000	4.642000000	4.280000000	0.0038105401	0.0016654567	0.0066073901
+0	4	3.390000000	4.642000000	2.500000000	0.0037194950	0.0010603757	-0.0050854732
+0	5	2.500000000	3.383300000	3.390000000	-0.0005721828	-0.0058865045	0.0002690723
+1	0	4.639200000	3.129300000	3.390000000	-0.0022906005	-0.0004397539	0.0028761897
+1	1	3.390000000	4.012700000	3.390000000	0.0022106496	-0.0030270192	-0.0023606630
+MeanForce:	0.00609050715113
+0	0	5.529177412	3.758617254	3.390000000	0.0009669363	0.0065826408	-0.0000013046
+0	1	4.639200000	2.500000000	2.500000000	-0.0040760673	-0.0004994069	-0.0048388826
+0	2	4.639200000	2.500000000	4.280000000	-0.0041148172	-0.0013604770	0.0060909542
+0	3	3.390000000	4.642000000	4.280000000	0.0037818404	0.0011487989	0.0062816418
+0	4	3.390000000	4.642000000	2.500000000	0.0043187357	-0.0003787069	-0.0041466345
+0	5	2.500000000	3.383300000	3.390000000	-0.0003352730	-0.0062086311	0.0002525866
+1	0	4.639200000	3.129300000	3.390000000	-0.0033179351	0.0024893969	-0.0014636820
+1	1	3.390000000	4.012700000	3.390000000	0.0027765802	-0.0017736147	-0.0021746790
+MeanForce:	0.00605815118348
+0	0	5.529177412	3.758617254	3.390000000	-0.0011238496	0.0050423768	-0.0002565690
+0	1	4.639200000	2.500000000	2.500000000	-0.0044293436	-0.0003212062	-0.0044580988
+0	2	4.639200000	2.500000000	4.280000000	-0.0045929459	-0.0010824262	0.0052062286
+0	3	3.390000000	4.642000000	4.280000000	0.0038732586	0.0002865413	0.0043162154
+0	4	3.390000000	4.642000000	2.500000000	0.0040951243	0.0008050886	-0.0050652551
+0	5	2.500000000	3.383300000	3.390000000	-0.0020745158	-0.0066627090	0.0000863432
+1	0	4.639200000	3.129300000	3.390000000	0.0011577795	0.0033995107	-0.0005167985
+1	1	3.390000000	4.012700000	3.390000000	0.0030944926	-0.0014671760	0.0006879342
+MeanForce:	0.00562014803703
+0	0	5.529177412	3.758617254	3.390000000	0.0009954623	0.0063303401	-0.0001173890
+0	1	4.639200000	2.500000000	2.500000000	-0.0039115541	-0.0009072242	-0.0058868077
+0	2	4.639200000	2.500000000	4.280000000	-0.0040371897	-0.0022043983	0.0076515871
+0	3	3.390000000	4.642000000	4.280000000	0.0039515143	0.0003156971	0.0045225645
+0	4	3.390000000	4.642000000	2.500000000	0.0037856092	0.0008632863	-0.0052344710
+0	5	2.500000000	3.383300000	3.390000000	-0.0013716849	-0.0064525659	-0.0000679030
+1	0	4.639200000	3.129300000	3.390000000	-0.0033057193	0.0040221156	-0.0015945968
+1	1	3.390000000	4.012700000	3.390000000	0.0038935623	-0.0019672507	0.0007270159
+MeanForce:	0.00643234037203
+0	0	5.529177412	3.758617254	3.390000000	0.0004952173	0.0061742071	0.0001969026
+0	1	4.639200000	2.500000000	2.500000000	-0.0041778626	-0.0008273444	-0.0046639385
+0	2	4.639200000	2.500000000	4.280000000	-0.0041902790	-0.0014696195	0.0059598905
+0	3	3.390000000	4.642000000	4.280000000	0.0040040132	0.0017746523	0.0061596116
+0	4	3.390000000	4.642000000	2.500000000	0.0036273057	0.0012425556	-0.0062897429
+0	5	2.500000000	3.383300000	3.390000000	-0.0019047164	-0.0067333902	-0.0006194224
+1	0	4.639200000	3.129300000	3.390000000	-0.0026351040	0.0036330095	-0.0018163514
+1	1	3.390000000	4.012700000	3.390000000	0.0047814259	-0.0037940705	0.0010730506
+MeanForce:	0.00661671055468
+0	0	5.529177412	3.758617254	3.390000000	0.0016341271	0.0073735265	-0.0002749064
+0	1	4.639200000	2.500000000	2.500000000	-0.0035742964	0.0004143521	-0.0038390908
+0	2	4.639200000	2.500000000	4.280000000	-0.0040418453	0.0002964266	0.0039691932
+0	3	3.390000000	4.642000000	4.280000000	0.0036882929	0.0000588999	0.0036746466
+0	4	3.390000000	4.642000000	2.500000000	0.0035631758	0.0004855384	-0.0048320978
+0	5	2.500000000	3.383300000	3.390000000	-0.0013703737	-0.0070579056	-0.0003609993
+1	0	4.639200000	3.129300000	3.390000000	-0.0044923954	-0.0019325189	-0.0001562631
+1	1	3.390000000	4.012700000	3.390000000	0.0045933150	0.0003616810	0.0018195177
+MeanForce:	0.0058459253249
+0	0	5.529177412	3.758617254	3.390000000	0.0006898511	0.0061966495	-0.0000804252
+0	1	4.639200000	2.500000000	2.500000000	-0.0037869603	-0.0014398889	-0.0061480407
+0	2	4.639200000	2.500000000	4.280000000	-0.0041741040	-0.0002488405	0.0046102793
+0	3	3.390000000	4.642000000	4.280000000	0.0033478661	0.0005047046	0.0045555525
+0	4	3.390000000	4.642000000	2.500000000	0.0038100191	0.0015406159	-0.0062481120
+0	5	2.500000000	3.383300000	3.390000000	-0.0021262838	-0.0067044499	0.0001594211
+1	0	4.639200000	3.129300000	3.390000000	-0.0038683622	0.0032139387	0.0012010071
+1	1	3.390000000	4.012700000	3.390000000	0.0061079740	-0.0030627294	0.0019503179
+MeanForce:	0.00653609198549
+0	0	5.529177412	3.758617254	3.390000000	0.0019000135	0.0067071092	-0.0001895593
+0	1	4.639200000	2.500000000	2.500000000	-0.0037356559	0.0003915211	-0.0037859249
+0	2	4.639200000	2.500000000	4.280000000	-0.0040481503	-0.0006235611	0.0051162391
+0	3	3.390000000	4.642000000	4.280000000	0.0041646440	0.0005401813	0.0047922135
+0	4	3.390000000	4.642000000	2.500000000	0.0042425786	0.0018352167	-0.0070594862
+0	5	2.500000000	3.383300000	3.390000000	0.0006436774	-0.0051492832	-0.0001537608
+1	0	4.639200000	3.129300000	3.390000000	-0.0033463722	0.0003814863	-0.0013956502
+1	1	3.390000000	4.012700000	3.390000000	0.0001792649	-0.0040826703	0.0026759288
+MeanForce:	0.0059241000786
+0	0	5.529177412	3.758617254	3.390000000	0.0009900525	0.0059872147	-0.0000258905
+0	1	4.639200000	2.500000000	2.500000000	-0.0039773135	0.0000168414	-0.0045431091
+0	2	4.639200000	2.500000000	4.280000000	-0.0037823626	-0.0004497445	0.0049049259
+0	3	3.390000000	4.642000000	4.280000000	0.0039722984	0.0016990047	0.0066217983
+0	4	3.390000000	4.642000000	2.500000000	0.0038229214	-0.0008403400	-0.0026815383
+0	5	2.500000000	3.383300000	3.390000000	-0.0014528126	-0.0065633192	0.0001249870
+1	0	4.639200000	3.129300000	3.390000000	-0.0026255524	0.0011967276	0.0000190282
+1	1	3.390000000	4.012700000	3.390000000	0.0030527689	-0.0010463847	-0.0044202015
+MeanForce:	0.00575623453267
+0	0	5.529177412	3.758617254	3.390000000	0.0013294287	0.0066165958	0.0000447815
+0	1	4.639200000	2.500000000	2.500000000	-0.0039703426	-0.0001086078	-0.0038922606
+0	2	4.639200000	2.500000000	4.280000000	-0.0036303183	-0.0018996189	0.0061426202
+0	3	3.390000000	4.642000000	4.280000000	0.0037653087	0.0013400780	0.0056291044
+0	4	3.390000000	4.642000000	2.500000000	0.0039992440	0.0012913957	-0.0050829083
+0	5	2.500000000	3.383300000	3.390000000	-0.0010526555	-0.0067486130	0.0003708179
+1	0	4.639200000	3.129300000	3.390000000	-0.0045448156	0.0024885718	-0.0020033608
+1	1	3.390000000	4.012700000	3.390000000	0.0041041506	-0.0029798017	-0.0012087943
+MeanForce:	0.00635026779626
+0	0	5.529177412	3.758617254	3.390000000	0.0007323802	0.0064306157	-0.0000558585
+0	1	4.639200000	2.500000000	2.500000000	-0.0039681971	-0.0007533842	-0.0052202758
+0	2	4.639200000	2.500000000	4.280000000	-0.0038930142	-0.0004009654	0.0045018097
+0	3	3.390000000	4.642000000	4.280000000	0.0041380711	-0.0003785160	0.0044529930
+0	4	3.390000000	4.642000000	2.500000000	0.0039185190	0.0006560171	-0.0056074451
+0	5	2.500000000	3.383300000	3.390000000	-0.0029981533	-0.0083193876	0.0000665160
+1	0	4.639200000	3.129300000	3.390000000	-0.0025520502	0.0009662851	0.0010582820
+1	1	3.390000000	4.012700000	3.390000000	0.0046224445	0.0017993354	0.0008039787
+MeanForce:	0.00609952794284
+0	0	5.529177412	3.758617254	3.390000000	0.0007833746	0.0063448360	-0.0004608923
+0	1	4.639200000	2.500000000	2.500000000	-0.0040631948	-0.0008382752	-0.0053667875
+0	2	4.639200000	2.500000000	4.280000000	-0.0040066056	-0.0006959959	0.0041687109
+0	3	3.390000000	4.642000000	4.280000000	0.0041095970	0.0006927993	0.0056791797
+0	4	3.390000000	4.642000000	2.500000000	0.0034886915	0.0003910017	-0.0045387774
+0	5	2.500000000	3.383300000	3.390000000	-0.0010315182	-0.0060111805	0.0000549198
+1	0	4.639200000	3.129300000	3.390000000	-0.0040708172	0.0032233912	0.0024900114
+1	1	3.390000000	4.012700000	3.390000000	0.0047904728	-0.0031065768	-0.0020263645
+MeanForce:	0.00621442652673
+0	0	5.529177412	3.758617254	3.390000000	-0.0017745891	0.0045186741	0.0000140916
+0	1	4.639200000	2.500000000	2.500000000	-0.0038375027	-0.0008751785	-0.0051595193
+0	2	4.639200000	2.500000000	4.280000000	-0.0038645485	-0.0008228872	0.0051583139
+0	3	3.390000000	4.642000000	4.280000000	0.0040222486	0.0011888256	0.0058060827
+0	4	3.390000000	4.642000000	2.500000000	0.0040744123	0.0007186632	-0.0050702488
+0	5	2.500000000	3.383300000	3.390000000	-0.0007736184	-0.0062625980	0.0000526122
+1	0	4.639200000	3.129300000	3.390000000	-0.0003989568	0.0039574853	-0.0000376902
+1	1	3.390000000	4.012700000	3.390000000	0.0025525546	-0.0024229844	-0.0007636420
+MeanForce:	0.00567973908467
+0	0	5.529177412	3.758617254	3.390000000	0.0009903679	0.0062209424	0.0002712309
+0	1	4.639200000	2.500000000	2.500000000	-0.0039416315	-0.0014083923	-0.0052945799
+0	2	4.639200000	2.500000000	4.280000000	-0.0035708449	-0.0012867170	0.0053245707
+0	3	3.390000000	4.642000000	4.280000000	0.0037775779	-0.0006862373	0.0036639236
+0	4	3.390000000	4.642000000	2.500000000	0.0038744802	-0.0002319700	-0.0044994125
+0	5	2.500000000	3.383300000	3.390000000	-0.0012052116	-0.0063824420	-0.0000608329
+1	0	4.639200000	3.129300000	3.390000000	-0.0034203142	0.0032696417	-0.0003506591
+1	1	3.390000000	4.012700000	3.390000000	0.0034955763	0.0005051747	0.0009457592
+MeanForce:	0.00571739854716
+0	0	5.529177412	3.758617254	3.390000000	0.0008976958	0.0066029776	0.0005723151
+0	1	4.639200000	2.500000000	2.500000000	-0.0042331101	0.0010083246	-0.0022938263
+0	2	4.639200000	2.500000000	4.280000000	-0.0040930080	-0.0009306071	0.0060376744
+0	3	3.390000000	4.642000000	4.280000000	0.0035948164	0.0006204870	0.0050092094
+0	4	3.390000000	4.642000000	2.500000000	0.0039508048	0.0007746477	-0.0051960159
+0	5	2.500000000	3.383300000	3.390000000	-0.0010795718	-0.0061374314	0.0001922333
+1	0	4.639200000	3.129300000	3.390000000	-0.0027322139	0.0004155511	-0.0047410558
+1	1	3.390000000	4.012700000	3.390000000	0.0036945868	-0.0023539496	0.0004194658
+MeanForce:	0.00598173776799
+0	0	5.529177412	3.758617254	3.390000000	0.0012648653	0.0061051841	0.0000889286
+0	1	4.639200000	2.500000000	2.500000000	-0.0040660690	-0.0003241391	-0.0050578340
+0	2	4.639200000	2.500000000	4.280000000	-0.0036621077	0.0000782028	0.0043441781
+0	3	3.390000000	4.642000000	4.280000000	0.0039444902	0.0012353035	0.0058471299
+0	4	3.390000000	4.642000000	2.500000000	0.0039228097	0.0015872157	-0.0061315642
+0	5	2.500000000	3.383300000	3.390000000	-0.0013515060	-0.0064971742	0.0000503840
+1	0	4.639200000	3.129300000	3.390000000	-0.0046762020	0.0021998302	0.0008926966
+1	1	3.390000000	4.012700000	3.390000000	0.0046237195	-0.0043844230	-0.0000339190
+MeanForce:	0.00640987196178
+0	0	5.529177412	3.758617254	3.390000000	0.0000761455	0.0054278017	-0.0000610978
+0	1	4.639200000	2.500000000	2.500000000	-0.0040815611	-0.0013660258	-0.0058183128
+0	2	4.639200000	2.500000000	4.280000000	-0.0042221680	-0.0005714797	0.0047147073
+0	3	3.390000000	4.642000000	4.280000000	0.0041727058	0.0004716908	0.0046546720
+0	4	3.390000000	4.642000000	2.500000000	0.0039511599	0.0012917031	-0.0057825926
+0	5	2.500000000	3.383300000	3.390000000	0.0011337751	-0.0049914335	-0.0000934388
+1	0	4.639200000	3.129300000	3.390000000	-0.0012239559	0.0035197630	0.0011956850
+1	1	3.390000000	4.012700000	3.390000000	0.0001938987	-0.0037820197	0.0011903777
+MeanForce:	0.00567674884538
+0	0	5.529177412	3.758617254	3.390000000	0.0002806166	0.0061672063	0.0002858603
+0	1	4.639200000	2.500000000	2.500000000	-0.0044677514	-0.0005135194	-0.0053204839
+0	2	4.639200000	2.500000000	4.280000000	-0.0038550841	-0.0002295401	0.0048058636
+0	3	3.390000000	4.642000000	4.280000000	0.0041518818	0.0002412305	0.0040361100
+0	4	3.390000000	4.642000000	2.500000000	0.0038597954	0.0007664261	-0.0048899084
+0	5	2.500000000	3.383300000	3.390000000	-0.0005705438	-0.0061454085	-0.0001669855
+1	0	4.639200000	3.129300000	3.390000000	-0.0020257524	0.0015847768	0.0005309863
+1	1	3.390000000	4.012700000	3.390000000	0.0026268379	-0.0018711716	0.0007185576
+MeanForce:	0.00543607437219
+0	0	5.529177412	3.758617254	3.390000000	0.0004921034	0.0054331678	0.0000538309
+0	1	4.639200000	2.500000000	2.500000000	-0.0035802517	-0.0004718814	-0.0041711407
+0	2	4.639200000	2.500000000	4.280000000	-0.0039673777	-0.0017137731	0.0063906574
+0	3	3.390000000	4.642000000	4.280000000	0.0041958341	-0.0002070653	0.0034702668
+0	4	3.390000000	4.642000000	2.500000000	0.0042919245	0.0004172357	-0.0050172866
+0	5	2.500000000	3.383300000	3.390000000	-0.0015632093	-0.0069784573	-0.0002710466
+1	0	4.639200000	3.129300000	3.390000000	-0.0041258406	0.0049230135	-0.0028430906
+1	1	3.390000000	4.012700000	3.390000000	0.0042568173	-0.0014022399	0.0023878094
+MeanForce:	0.00625142422064
+0	0	5.529177412	3.758617254	3.390000000	0.0011049340	0.0062202327	0.0000015430
+0	1	4.639200000	2.500000000	2.500000000	-0.0039264172	-0.0009761562	-0.0052630662
+0	2	4.639200000	2.500000000	4.280000000	-0.0038891374	-0.0001074396	0.0040019779
+0	3	3.390000000	4.642000000	4.280000000	0.0042247708	0.0003216414	0.0038140271
+0	4	3.390000000	4.642000000	2.500000000	0.0036882722	0.0018516793	-0.0059386772
+0	5	2.500000000	3.383300000	3.390000000	-0.0018031805	-0.0066554740	-0.0002537256
+1	0	4.639200000	3.129300000	3.390000000	-0.0030823370	0.0019972705	0.0014719054
+1	1	3.390000000	4.012700000	3.390000000	0.0036830952	-0.0026517541	0.0021660156
+MeanForce:	0.00591948693863
+0	0	5.529177412	3.758617254	3.390000000	0.0031427858	0.0077187059	0.0002641350
+0	1	4.639200000	2.500000000	2.500000000	-0.0035694453	-0.0011598152	-0.0056499696
+0	2	4.639200000	2.500000000	4.280000000	-0.0034127020	-0.0003994918	0.0049016046
+0	3	3.390000000	4.642000000	4.280000000	0.0041373733	0.0011895194	0.0057823389
+0	4	3.390000000	4.642000000	2.500000000	0.0039134506	0.0006748733	-0.0050372104
+0	5	2.500000000	3.383300000	3.390000000	-0.0000560454	-0.0061994163	-0.0000870089
+1	0	4.639200000	3.129300000	3.390000000	-0.0075186927	0.0011571844	0.0005102305
+1	1	3.390000000	4.012700000	3.390000000	0.0033632758	-0.0029815597	-0.0006841201
+MeanForce:	0.00663766313393
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment11/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	16.69	0.52	0.16	0.00	0.01	0.00	0.15	0.14	0.14	0.00	0.01	0.36	0.00	0.00	0.00	0.33	0.00	0.33	0.33	0.00	0.00	0.00	0.00	0.00	
+Wall	19.18	0.56	0.17	0.00	0.01	0.00	0.15	0.14	0.14	0.00	0.01	0.40	0.00	0.00	0.00	0.33	0.00	0.33	0.32	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-78.7929891583
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,343 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
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+0	1	3.389977412	2.500000000	4.280000000	0.0040014345	-0.0007379481	0.0050514037
+0	2	3.389977412	2.500000000	2.500000000	0.0040014345	-0.0007379481	-0.0050514037
+0	3	4.639181412	4.642000000	2.500000000	-0.0040042682	0.0007397473	-0.0050511971
+0	4	4.639181412	4.642000000	4.280000000	-0.0040042682	0.0007397473	0.0050511971
+0	5	5.529181412	3.383300000	3.390000000	0.0010695727	-0.0064324118	-0.0000000000
+1	0	3.389977412	3.129300000	3.390000000	0.0031981089	0.0022465303	-0.0000000000
+1	1	4.639181412	4.012700000	3.390000000	-0.0032257519	-0.0022188983	-0.0000000000
+MeanForce:	0.00584721891136
+0	0	2.500000000	3.758617254	3.390000000	-0.0010362607	0.0064011819	0.0000000000
+0	1	3.389977412	2.500000000	4.280000000	0.0040014360	-0.0007379465	0.0050514028
+0	2	3.389977412	2.500000000	2.500000000	0.0040014360	-0.0007379465	-0.0050514028
+0	3	4.639181412	4.642000000	2.500000000	-0.0040042699	0.0007397454	-0.0050511960
+0	4	4.639181412	4.642000000	4.280000000	-0.0040042699	0.0007397454	0.0050511960
+0	5	5.529181412	3.383300000	3.390000000	0.0010695708	-0.0064324122	-0.0000000000
+1	0	3.389977412	3.129300000	3.390000000	0.0031981102	0.0022465317	-0.0000000000
+1	1	4.639181412	4.012700000	3.390000000	-0.0032257526	-0.0022188993	-0.0000000000
+MeanForce:	0.00584721932426
+0	0	2.500000000	3.758617254	3.390000000	-0.0005286065	0.0059127237	-0.0000842493
+0	1	3.389977412	2.500000000	4.280000000	0.0039685906	-0.0009444247	0.0054181760
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+0	3	4.639181412	4.642000000	2.500000000	-0.0041105118	0.0010406010	-0.0049811421
+0	4	4.639181412	4.642000000	4.280000000	-0.0045318619	0.0018579302	0.0061471604
+0	5	5.529181412	3.383300000	3.390000000	0.0005736439	-0.0061556791	-0.0001732862
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+0	3	4.639181412	4.642000000	2.500000000	-0.0036784015	0.0009324491	-0.0057925473
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+1	1	4.639181412	4.012700000	3.390000000	-0.0058648913	-0.0017662567	0.0009400221
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+MeanForce:	0.00612193028489
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+0	4	4.639181412	4.642000000	4.280000000	-0.0034834654	-0.0003827904	0.0039405812
+0	5	5.529181412	3.383300000	3.390000000	0.0015589240	-0.0067042749	0.0001747049
+1	0	3.389977412	3.129300000	3.390000000	0.0051634644	0.0028668512	0.0005440086
+1	1	4.639181412	4.012700000	3.390000000	-0.0055908807	-0.0009508020	0.0014222080
+MeanForce:	0.00633631117824
+0	0	2.500000000	3.758617254	3.390000000	0.0004598974	0.0052700363	0.0001053216
+0	1	3.389977412	2.500000000	4.280000000	0.0041659916	-0.0001953185	0.0040969088
+0	2	3.389977412	2.500000000	2.500000000	0.0043210156	-0.0010720547	-0.0052593166
+0	3	4.639181412	4.642000000	2.500000000	-0.0043280604	0.0005465398	-0.0043089364
+0	4	4.639181412	4.642000000	4.280000000	-0.0037953793	0.0010219196	0.0050667097
+0	5	5.529181412	3.383300000	3.390000000	-0.0000637881	-0.0055053492	0.0002996442
+1	0	3.389977412	3.129300000	3.390000000	-0.0001721896	0.0026336624	0.0009398792
+1	1	4.639181412	4.012700000	3.390000000	-0.0005874872	-0.0026994356	-0.0009402105
+MeanForce:	0.00522574534901
+0	0	2.500000000	3.758617254	3.390000000	0.0004174255	0.0051764412	0.0002035904
+0	1	3.389977412	2.500000000	4.280000000	0.0038366946	0.0004766387	0.0041824567
+0	2	3.389977412	2.500000000	2.500000000	0.0039177106	-0.0005410343	-0.0052613684
+0	3	4.639181412	4.642000000	2.500000000	-0.0040408723	0.0006864828	-0.0049666895
+0	4	4.639181412	4.642000000	4.280000000	-0.0042278988	0.0009482000	0.0053690411
+0	5	5.529181412	3.383300000	3.390000000	0.0005410227	-0.0061547906	-0.0000966920
+1	0	3.389977412	3.129300000	3.390000000	0.0019476456	0.0021030543	0.0008543478
+1	1	4.639181412	4.012700000	3.390000000	-0.0023917279	-0.0026949920	-0.0002846861
+MeanForce:	0.00544981895774
+0	0	2.500000000	3.758617254	3.390000000	0.0004044291	0.0058880263	-0.0000582031
+0	1	3.389977412	2.500000000	4.280000000	0.0043168339	-0.0005956542	0.0049507069
+0	2	3.389977412	2.500000000	2.500000000	0.0042487904	-0.0001783894	-0.0044181702
+0	3	4.639181412	4.642000000	2.500000000	-0.0037637319	0.0010604095	-0.0061201324
+0	4	4.639181412	4.642000000	4.280000000	-0.0038571251	-0.0005908338	0.0035092414
+0	5	5.529181412	3.383300000	3.390000000	0.0006019301	-0.0055947331	-0.0001769685
+1	0	3.389977412	3.129300000	3.390000000	0.0004077050	0.0015863219	-0.0005510133
+1	1	4.639181412	4.012700000	3.390000000	-0.0023588316	-0.0015751473	0.0028645392
+MeanForce:	0.00531619511386
+0	0	2.500000000	3.758617254	3.390000000	-0.0011455870	0.0063454238	0.0002849760
+0	1	3.389977412	2.500000000	4.280000000	0.0039394317	-0.0011603667	0.0056111920
+0	2	3.389977412	2.500000000	2.500000000	0.0044013384	-0.0008295987	-0.0050533905
+0	3	4.639181412	4.642000000	2.500000000	-0.0040074036	-0.0009166374	-0.0026606396
+0	4	4.639181412	4.642000000	4.280000000	-0.0040223425	0.0013105531	0.0060267937
+0	5	5.529181412	3.383300000	3.390000000	0.0012946155	-0.0060027641	0.0001111019
+1	0	3.389977412	3.129300000	3.390000000	0.0034632363	0.0038332714	-0.0006278292
+1	1	4.639181412	4.012700000	3.390000000	-0.0039232889	-0.0025798814	-0.0036922044
+MeanForce:	0.00621745178098
+0	0	2.500000000	3.758617254	3.390000000	0.0001197812	0.0054581279	-0.0002398835
+0	1	3.389977412	2.500000000	4.280000000	0.0038199851	-0.0014604442	0.0053019167
+0	2	3.389977412	2.500000000	2.500000000	0.0038256293	-0.0006225741	-0.0045943861
+0	3	4.639181412	4.642000000	2.500000000	-0.0035944867	0.0002036184	-0.0037269790
+0	4	4.639181412	4.642000000	4.280000000	-0.0040447136	0.0003768659	0.0044208005
+0	5	5.529181412	3.383300000	3.390000000	0.0011369285	-0.0064283175	-0.0000059138
+1	0	3.389977412	3.129300000	3.390000000	0.0029103456	0.0039340184	0.0000091662
+1	1	4.639181412	4.012700000	3.390000000	-0.0041734694	-0.0014612947	-0.0011647211
+MeanForce:	0.00566895048161
+0	0	2.500000000	3.758617254	3.390000000	-0.0010418681	0.0060311870	0.0000584110
+0	1	3.389977412	2.500000000	4.280000000	0.0038645798	-0.0015282421	0.0060773212
+0	2	3.389977412	2.500000000	2.500000000	0.0039600454	-0.0000017334	-0.0039118825
+0	3	4.639181412	4.642000000	2.500000000	-0.0042105564	0.0008979904	-0.0053491110
+0	4	4.639181412	4.642000000	4.280000000	-0.0038614534	0.0018629606	0.0073449516
+0	5	5.529181412	3.383300000	3.390000000	-0.0004298906	-0.0051567931	0.0004887101
+1	0	3.389977412	3.129300000	3.390000000	0.0032992602	0.0029719386	-0.0020963390
+1	1	4.639181412	4.012700000	3.390000000	-0.0015801168	-0.0050773079	-0.0026120615
+MeanForce:	0.00630665375263
+0	0	2.500000000	3.758617254	3.390000000	-0.0029198911	0.0070178506	-0.0001255218
+0	1	3.389977412	2.500000000	4.280000000	0.0036655381	0.0001636296	0.0040069619
+0	2	3.389977412	2.500000000	2.500000000	0.0036614317	-0.0004001429	-0.0050437768
+0	3	4.639181412	4.642000000	2.500000000	-0.0040565419	0.0011479613	-0.0055020453
+0	4	4.639181412	4.642000000	4.280000000	-0.0040568313	-0.0001553009	0.0037506733
+0	5	5.529181412	3.383300000	3.390000000	0.0007064943	-0.0059804642	0.0000410993
+1	0	3.389977412	3.129300000	3.390000000	0.0054812523	0.0005216454	0.0012745603
+1	1	4.639181412	4.012700000	3.390000000	-0.0024814521	-0.0023151790	0.0015980489
+MeanForce:	0.00589554212674
+0	0	2.500000000	3.758617254	3.390000000	-0.0012122102	0.0064246610	-0.0002719953
+0	1	3.389977412	2.500000000	4.280000000	0.0041925163	-0.0006654721	0.0046915780
+0	2	3.389977412	2.500000000	2.500000000	0.0038240017	-0.0006851746	-0.0049381585
+0	3	4.639181412	4.642000000	2.500000000	-0.0045586627	0.0010179910	-0.0052081005
+0	4	4.639181412	4.642000000	4.280000000	-0.0043127279	0.0002472396	0.0041826247
+0	5	5.529181412	3.383300000	3.390000000	-0.0005594072	-0.0056529823	0.0001736121
+1	0	3.389977412	3.129300000	3.390000000	0.0039123426	0.0027373486	0.0004083407
+1	1	4.639181412	4.012700000	3.390000000	-0.0012858527	-0.0034236113	0.0009620988
+MeanForce:	0.00580246262341
+0	0	2.500000000	3.758617254	3.390000000	-0.0002545846	0.0056612000	-0.0001448338
+0	1	3.389977412	2.500000000	4.280000000	0.0045616301	-0.0008663626	0.0054405565
+0	2	3.389977412	2.500000000	2.500000000	0.0041601122	0.0001830285	-0.0038400804
+0	3	4.639181412	4.642000000	2.500000000	-0.0041171697	0.0005453875	-0.0050741320
+0	4	4.639181412	4.642000000	4.280000000	-0.0040351748	0.0003132674	0.0046293207
+0	5	5.529181412	3.383300000	3.390000000	0.0023238993	-0.0071372363	-0.0000216962
+1	0	3.389977412	3.129300000	3.390000000	0.0010671476	0.0024171712	-0.0017048398
+1	1	4.639181412	4.012700000	3.390000000	-0.0037058601	-0.0011164557	0.0007157049
+MeanForce:	0.00572231857973
+0	0	2.500000000	3.758617254	3.390000000	-0.0001630460	0.0057794050	0.0001898131
+0	1	3.389977412	2.500000000	4.280000000	0.0037726565	-0.0006034080	0.0042178610
+0	2	3.389977412	2.500000000	2.500000000	0.0039597076	-0.0006524698	-0.0041028780
+0	3	4.639181412	4.642000000	2.500000000	-0.0041682519	0.0009615992	-0.0056535761
+0	4	4.639181412	4.642000000	4.280000000	-0.0039701206	0.0005690455	0.0050606042
+0	5	5.529181412	3.383300000	3.390000000	0.0030382110	-0.0077779338	0.0000854764
+1	0	3.389977412	3.129300000	3.390000000	0.0029834059	0.0028839638	-0.0003877797
+1	1	4.639181412	4.012700000	3.390000000	-0.0054525625	-0.0011602020	0.0005904791
+MeanForce:	0.00611073040855
+0	0	2.500000000	3.758617254	3.390000000	-0.0017668541	0.0067412444	0.0003149885
+0	1	3.389977412	2.500000000	4.280000000	0.0039677335	-0.0003877672	0.0041784820
+0	2	3.389977412	2.500000000	2.500000000	0.0042646447	-0.0010174538	-0.0047403648
+0	3	4.639181412	4.642000000	2.500000000	-0.0039774300	0.0010815121	-0.0057708188
+0	4	4.639181412	4.642000000	4.280000000	-0.0044992937	0.0005207707	0.0047812066
+0	5	5.529181412	3.383300000	3.390000000	-0.0005440641	-0.0054451269	-0.0003549816
+1	0	3.389977412	3.129300000	3.390000000	0.0030996143	0.0017741815	0.0003380761
+1	1	4.639181412	4.012700000	3.390000000	-0.0005443506	-0.0032673608	0.0012534121
+MeanForce:	0.00568734043064
+0	0	2.500000000	3.758617254	3.390000000	-0.0009792988	0.0063267726	-0.0001671811
+0	1	3.389977412	2.500000000	4.280000000	0.0040971836	0.0003857557	0.0034674958
+0	2	3.389977412	2.500000000	2.500000000	0.0041171293	-0.0007983538	-0.0055515207
+0	3	4.639181412	4.642000000	2.500000000	-0.0035324387	0.0018673365	-0.0062942175
+0	4	4.639181412	4.642000000	4.280000000	-0.0037652888	0.0016811977	0.0059386201
+0	5	5.529181412	3.383300000	3.390000000	0.0011398518	-0.0060517340	-0.0001306614
+1	0	3.389977412	3.129300000	3.390000000	0.0043830859	0.0023690282	0.0024543166
+1	1	4.639181412	4.012700000	3.390000000	-0.0054602242	-0.0057800029	0.0002831483
+MeanForce:	0.00663728998113
+0	0	2.500000000	3.758617254	3.390000000	-0.0002687751	0.0056467063	-0.0000867665
+0	1	3.389977412	2.500000000	4.280000000	0.0044557783	-0.0012544058	0.0056326406
+0	2	3.389977412	2.500000000	2.500000000	0.0040556988	-0.0020365375	-0.0065162676
+0	3	4.639181412	4.642000000	2.500000000	-0.0040825704	0.0021135131	-0.0064973477
+0	4	4.639181412	4.642000000	4.280000000	-0.0041288227	0.0011422259	0.0050628736
+0	5	5.529181412	3.383300000	3.390000000	0.0011201383	-0.0058083465	-0.0000533300
+1	0	3.389977412	3.129300000	3.390000000	0.0016630113	0.0056017348	0.0007508160
+1	1	4.639181412	4.012700000	3.390000000	-0.0028144585	-0.0054048903	0.0017073816
+MeanForce:	0.00670152088575
+0	0	2.500000000	3.758617254	3.390000000	0.0001458658	0.0049544515	-0.0001897111
+0	1	3.389977412	2.500000000	4.280000000	0.0039004740	-0.0017649994	0.0059218594
+0	2	3.389977412	2.500000000	2.500000000	0.0039441799	-0.0022965039	-0.0070722461
+0	3	4.639181412	4.642000000	2.500000000	-0.0041557857	0.0006184646	-0.0055773709
+0	4	4.639181412	4.642000000	4.280000000	-0.0043459384	0.0003083803	0.0048989261
+0	5	5.529181412	3.383300000	3.390000000	0.0008197185	-0.0062037668	-0.0002292198
+1	0	3.389977412	3.129300000	3.390000000	0.0024087883	0.0070808343	0.0014744636
+1	1	4.639181412	4.012700000	3.390000000	-0.0027173023	-0.0026968606	0.0007732989
+MeanForce:	0.00650180653197
+0	0	2.500000000	3.758617254	3.390000000	-0.0008591216	0.0064597530	-0.0000381076
+0	1	3.389977412	2.500000000	4.280000000	0.0038319011	-0.0004040750	0.0043443870
+0	2	3.389977412	2.500000000	2.500000000	0.0045644170	-0.0013029829	-0.0063977186
+0	3	4.639181412	4.642000000	2.500000000	-0.0039270452	0.0010659854	-0.0048444880
+0	4	4.639181412	4.642000000	4.280000000	-0.0041515148	0.0005257811	0.0053878452
+0	5	5.529181412	3.383300000	3.390000000	0.0016230789	-0.0068545129	0.0005298418
+1	0	3.389977412	3.129300000	3.390000000	0.0026362402	0.0025017366	0.0031474170
+1	1	4.639181412	4.012700000	3.390000000	-0.0037179557	-0.0019916854	-0.0021291768
+MeanForce:	0.00625440602932
+0	0	2.500000000	3.758617254	3.390000000	-0.0010179443	0.0065432295	-0.0005786994
+0	1	3.389977412	2.500000000	4.280000000	0.0041275246	0.0004968123	0.0026997415
+0	2	3.389977412	2.500000000	2.500000000	0.0038471503	-0.0016075569	-0.0065812489
+0	3	4.639181412	4.642000000	2.500000000	-0.0038138776	-0.0003976243	-0.0037115750
+0	4	4.639181412	4.642000000	4.280000000	-0.0042276283	0.0008489085	0.0059792747
+0	5	5.529181412	3.383300000	3.390000000	0.0013320842	-0.0066818642	0.0000598531
+1	0	3.389977412	3.129300000	3.390000000	0.0023997938	0.0010136786	0.0050166412
+1	1	4.639181412	4.012700000	3.390000000	-0.0026471027	-0.0002155834	-0.0028839872
+MeanForce:	0.00606131455265
+0	0	2.500000000	3.758617254	3.390000000	-0.0003766895	0.0058115685	0.0003030480
+0	1	3.389977412	2.500000000	4.280000000	0.0038281890	-0.0011158210	0.0058006889
+0	2	3.389977412	2.500000000	2.500000000	0.0039505495	-0.0012463851	-0.0056346471
+0	3	4.639181412	4.642000000	2.500000000	-0.0040345099	0.0003488483	-0.0047950846
+0	4	4.639181412	4.642000000	4.280000000	-0.0039062206	-0.0002338658	0.0039262633
+0	5	5.529181412	3.383300000	3.390000000	0.0015969467	-0.0069592093	0.0001096072
+1	0	3.389977412	3.129300000	3.390000000	0.0025176136	0.0033836912	-0.0006130287
+1	1	4.639181412	4.012700000	3.390000000	-0.0035758788	0.0000111731	0.0009031529
+MeanForce:	0.00584685631514
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment12/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	16.67	0.53	0.16	0.00	0.01	0.00	0.15	0.14	0.14	0.00	0.01	0.37	0.00	0.00	0.01	0.34	0.00	0.33	0.33	0.00	0.00	0.00	0.00	0.00	
+Wall	19.76	1.20	0.17	0.00	0.01	0.00	0.16	0.15	0.15	0.00	0.01	1.03	0.00	0.00	0.00	0.34	0.00	0.33	0.33	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-117.6119085080
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,673 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	4.639177412	2.500000000	4.280000000	0.0000000000	0.0007145067	0.0053768032
+0	1	4.639177412	2.500000000	2.500000000	0.0000000000	0.0007145067	-0.0053768032
+0	2	3.389977412	4.642000000	4.280000000	0.0031413539	0.0008873165	0.0044895211
+0	3	3.389977412	4.642000000	2.500000000	0.0031413539	0.0008873165	-0.0044895211
+0	4	2.500000000	3.383382746	3.390000000	0.0001241893	-0.0068438197	-0.0000000000
+0	5	5.888377412	4.642000000	2.500000000	-0.0031413539	0.0008873165	-0.0044895211
+0	6	5.888377412	4.642000000	4.280000000	-0.0031413539	0.0008873165	0.0044895211
+0	7	6.778354824	3.383382746	3.390000000	-0.0001241893	-0.0068438197	-0.0000000000
+1	0	4.639177412	3.129300000	3.390000000	-0.0000000000	0.0007136853	-0.0000000000
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+0	2	3.389977412	4.642000000	4.280000000	0.0028789992	0.0017220419	0.0051423865
+0	3	3.389977412	4.642000000	2.500000000	0.0031005307	0.0007389474	-0.0043000643
+0	4	2.500000000	3.383382746	3.390000000	-0.0005946461	-0.0072394012	-0.0001381291
+0	5	5.888377412	4.642000000	2.500000000	-0.0035092085	0.0012912061	-0.0047791127
+0	6	5.888377412	4.642000000	4.280000000	-0.0029075913	0.0006681985	0.0038090728
+0	7	6.778354824	3.383382746	3.390000000	0.0001432922	-0.0072559686	0.0002490564
+1	0	4.639177412	3.129300000	3.390000000	-0.0007248943	-0.0002050803	-0.0020894808
+1	1	3.389977412	4.012700000	3.390000000	0.0071450026	0.0036299134	-0.0002498137
+1	2	5.888377412	4.012700000	3.390000000	-0.0056478812	0.0045269507	0.0010494691
+MeanForce:	0.00583132216033
+0	0	4.639177412	2.500000000	4.280000000	-0.0002795175	0.0007148258	0.0057116615
+0	1	4.639177412	2.500000000	2.500000000	-0.0000009507	0.0012860325	-0.0046553385
+0	2	3.389977412	4.642000000	4.280000000	0.0030265072	0.0005598232	0.0035455844
+0	3	3.389977412	4.642000000	2.500000000	0.0031209356	0.0016878123	-0.0056637474
+0	4	2.500000000	3.383382746	3.390000000	0.0003199059	-0.0064584643	-0.0002171344
+0	5	5.888377412	4.642000000	2.500000000	-0.0033175668	0.0016505216	-0.0053696895
+0	6	5.888377412	4.642000000	4.280000000	-0.0031816153	0.0021157115	0.0063971991
+0	7	6.778354824	3.383382746	3.390000000	0.0004865942	-0.0074137851	0.0002978769
+1	0	4.639177412	3.129300000	3.390000000	0.0016259892	0.0005133336	-0.0013926318
+1	1	3.389977412	4.012700000	3.390000000	0.0051974056	0.0033055646	0.0027618994
+1	2	5.888377412	4.012700000	3.390000000	-0.0069976874	0.0020386243	-0.0014156796
+MeanForce:	0.00602083180586
+0	0	4.639177412	2.500000000	4.280000000	0.0001155219	-0.0007107943	0.0070835860
+0	1	4.639177412	2.500000000	2.500000000	-0.0001500459	0.0005511665	-0.0052182206
+0	2	3.389977412	4.642000000	4.280000000	0.0030280521	0.0005038585	0.0037389288
+0	3	3.389977412	4.642000000	2.500000000	0.0030536337	0.0011278800	-0.0045606155
+0	4	2.500000000	3.383382746	3.390000000	0.0002377309	-0.0065306536	0.0000434173
+0	5	5.888377412	4.642000000	2.500000000	-0.0029924456	0.0017610052	-0.0052214899
+0	6	5.888377412	4.642000000	4.280000000	-0.0032149147	0.0011217606	0.0042509879
+0	7	6.778354824	3.383382746	3.390000000	-0.0003911268	-0.0066582998	-0.0001667074
+1	0	4.639177412	3.129300000	3.390000000	0.0003593226	0.0025355688	-0.0018752504
+1	1	3.389977412	4.012700000	3.390000000	0.0057887846	0.0037677043	0.0007076389
+1	2	5.888377412	4.012700000	3.390000000	-0.0058345130	0.0025308038	0.0012177248
+MeanForce:	0.00584789636146
+0	0	4.639177412	2.500000000	4.280000000	-0.0001476243	0.0006706120	0.0056810314
+0	1	4.639177412	2.500000000	2.500000000	0.0000182079	0.0010672383	-0.0046626688
+0	2	3.389977412	4.642000000	4.280000000	0.0031271204	0.0007994658	0.0040487849
+0	3	3.389977412	4.642000000	2.500000000	0.0030698645	0.0016517361	-0.0054459505
+0	4	2.500000000	3.383382746	3.390000000	0.0001711402	-0.0065600135	-0.0000941025
+0	5	5.888377412	4.642000000	2.500000000	-0.0031416133	-0.0005557219	-0.0028277236
+0	6	5.888377412	4.642000000	4.280000000	-0.0033629031	0.0007390438	0.0042023926
+0	7	6.778354824	3.383382746	3.390000000	0.0007202401	-0.0077340357	-0.0003318013
+1	0	4.639177412	3.129300000	3.390000000	-0.0000791646	0.0003187259	-0.0015029933
+1	1	3.389977412	4.012700000	3.390000000	0.0057739570	0.0028622451	0.0017694091
+1	2	5.888377412	4.012700000	3.390000000	-0.0061492249	0.0067407041	-0.0008363779
+MeanForce:	0.00577881539431
+0	0	4.639177412	2.500000000	4.280000000	0.0002677971	-0.0005407237	0.0067525913
+0	1	4.639177412	2.500000000	2.500000000	-0.0000733782	0.0011286738	-0.0045849748
+0	2	3.389977412	4.642000000	4.280000000	0.0032035179	0.0007778399	0.0048485798
+0	3	3.389977412	4.642000000	2.500000000	0.0032597590	-0.0004902455	-0.0024412586
+0	4	2.500000000	3.383382746	3.390000000	0.0004035802	-0.0067001181	0.0003667902
+0	5	5.888377412	4.642000000	2.500000000	-0.0034268203	0.0007370405	-0.0046976025
+0	6	5.888377412	4.642000000	4.280000000	-0.0030745294	0.0014753111	0.0054600338
+0	7	6.778354824	3.383382746	3.390000000	0.0000986500	-0.0069393800	0.0000485670
+1	0	4.639177412	3.129300000	3.390000000	-0.0006580635	0.0020724749	-0.0020732205
+1	1	3.389977412	4.012700000	3.390000000	0.0056569812	0.0050176133	-0.0031505818
+1	2	5.888377412	4.012700000	3.390000000	-0.0056574939	0.0034615136	-0.0005289237
+MeanForce:	0.00593435010676
+0	0	4.639177412	2.500000000	4.280000000	0.0000413346	0.0007520325	0.0046016978
+0	1	4.639177412	2.500000000	2.500000000	0.0002292250	0.0002030094	-0.0059590877
+0	2	3.389977412	4.642000000	4.280000000	0.0030815788	0.0006172712	0.0036886299
+0	3	3.389977412	4.642000000	2.500000000	0.0029868577	0.0014790960	-0.0050538558
+0	4	2.500000000	3.383382746	3.390000000	0.0001314842	-0.0068115984	-0.0000935175
+0	5	5.888377412	4.642000000	2.500000000	-0.0030255496	0.0006123027	-0.0040134922
+0	6	5.888377412	4.642000000	4.280000000	-0.0032668108	0.0009553085	0.0045413906
+0	7	6.778354824	3.383382746	3.390000000	-0.0002244621	-0.0064512190	-0.0000750793
+1	0	4.639177412	3.129300000	3.390000000	-0.0001030349	0.0013853264	0.0018162601
+1	1	3.389977412	4.012700000	3.390000000	0.0060664613	0.0038250959	0.0013524149
+1	2	5.888377412	4.012700000	3.390000000	-0.0059170842	0.0034333749	-0.0008053608
+MeanForce:	0.00563731222587
+0	0	4.639177412	2.500000000	4.280000000	-0.0000183514	0.0005489378	0.0056403104
+0	1	4.639177412	2.500000000	2.500000000	0.0000975413	0.0002043948	-0.0061609951
+0	2	3.389977412	4.642000000	4.280000000	0.0031156521	0.0017122614	0.0053655172
+0	3	3.389977412	4.642000000	2.500000000	0.0034153268	0.0017823190	-0.0055045043
+0	4	2.500000000	3.383382746	3.390000000	0.0011030654	-0.0055782781	0.0001270509
+0	5	5.888377412	4.642000000	2.500000000	-0.0032019174	0.0011661497	-0.0052164015
+0	6	5.888377412	4.642000000	4.280000000	-0.0033706708	0.0008088666	0.0045587352
+0	7	6.778354824	3.383382746	3.390000000	-0.0000511188	-0.0067874487	-0.0001711965
+1	0	4.639177412	3.129300000	3.390000000	-0.0016938583	0.0031686752	0.0004321615
+1	1	3.389977412	4.012700000	3.390000000	0.0055707243	-0.0005734236	0.0001514542
+1	2	5.888377412	4.012700000	3.390000000	-0.0049663932	0.0035475459	0.0007778680
+MeanForce:	0.00589057283204
+0	0	4.639177412	2.500000000	4.280000000	0.0000623899	0.0005248881	0.0058799079
+0	1	4.639177412	2.500000000	2.500000000	0.0000397612	0.0002794451	-0.0062494882
+0	2	3.389977412	4.642000000	4.280000000	0.0031051893	0.0010878257	0.0046871763
+0	3	3.389977412	4.642000000	2.500000000	0.0031219143	0.0011901564	-0.0046056912
+0	4	2.500000000	3.383382746	3.390000000	0.0007065717	-0.0063720399	0.0001363060
+0	5	5.888377412	4.642000000	2.500000000	-0.0032217085	0.0011045345	-0.0043872956
+0	6	5.888377412	4.642000000	4.280000000	-0.0029624704	-0.0001571015	0.0028365494
+0	7	6.778354824	3.383382746	3.390000000	-0.0001005475	-0.0069098672	0.0002902854
+1	0	4.639177412	3.129300000	3.390000000	-0.0009522896	0.0014512650	0.0004334559
+1	1	3.389977412	4.012700000	3.390000000	0.0058623348	0.0026451401	-0.0002926985
+1	2	5.888377412	4.012700000	3.390000000	-0.0056611451	0.0051557538	0.0012714927
+MeanForce:	0.00568664085152
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment13/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	95.58	2.31	0.61	0.00	0.04	0.00	0.57	0.56	0.56	0.00	0.01	1.70	0.00	0.02	0.01	1.62	0.00	1.62	1.62	0.00	0.00	0.00	0.00	0.00	
+Wall	107.04	2.62	0.67	0.00	0.04	0.01	0.63	0.62	0.62	0.00	0.01	1.95	0.00	0.01	0.01	1.86	0.00	1.85	1.85	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-117.6119099392
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,673 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	5.888453664	2.500000000	4.280000000	-0.0031428405	-0.0008879661	0.0044894911
+0	1	5.888453664	2.500000000	2.500000000	-0.0031428405	-0.0008879661	-0.0044894911
+0	2	6.778407327	3.758650838	3.390000000	-0.0001262274	0.0068470406	-0.0000000000
+0	3	4.639253664	4.642000000	4.280000000	0.0000009586	-0.0007136736	0.0053768735
+0	4	4.639253664	4.642000000	2.500000000	0.0000009586	-0.0007136736	-0.0053768735
+0	5	3.389953664	2.500000000	2.500000000	0.0031415508	-0.0008887896	-0.0044892987
+0	6	3.389953664	2.500000000	4.280000000	0.0031415508	-0.0008887896	0.0044892987
+0	7	2.500000000	3.758650838	3.390000000	0.0001213836	0.0068430739	-0.0000000000
+1	0	5.888453664	3.129300000	3.390000000	-0.0058339411	-0.0039968995	-0.0000000000
+1	1	4.639253664	4.012700000	3.390000000	0.0000355092	-0.0006975206	-0.0000000000
+1	2	3.389953664	3.129300000	3.390000000	0.0058039379	-0.0040148357	-0.0000000000
+MeanForce:	0.00559756177128
+0	0	5.888453664	2.500000000	4.280000000	-0.0031428470	-0.0008879641	0.0044894898
+0	1	5.888453664	2.500000000	2.500000000	-0.0031428470	-0.0008879641	-0.0044894898
+0	2	6.778407327	3.758650838	3.390000000	-0.0001262452	0.0068470354	-0.0000000000
+0	3	4.639253664	4.642000000	4.280000000	0.0000009586	-0.0007136795	0.0053768708
+0	4	4.639253664	4.642000000	2.500000000	0.0000009586	-0.0007136795	-0.0053768708
+0	5	3.389953664	2.500000000	2.500000000	0.0031415573	-0.0008887877	-0.0044892975
+0	6	3.389953664	2.500000000	4.280000000	0.0031415573	-0.0008887877	0.0044892975
+0	7	2.500000000	3.758650838	3.390000000	0.0001214014	0.0068430687	-0.0000000000
+1	0	5.888453664	3.129300000	3.390000000	-0.0058340229	-0.0039968914	-0.0000000000
+1	1	4.639253664	4.012700000	3.390000000	0.0000355092	-0.0006975225	-0.0000000000
+1	2	3.389953664	3.129300000	3.390000000	0.0058040197	-0.0040148276	-0.0000000000
+MeanForce:	0.00559757298371
+0	0	5.888453664	2.500000000	4.280000000	-0.0028064166	-0.0008927660	0.0042293622
+0	1	5.888453664	2.500000000	2.500000000	-0.0032965472	-0.0009477767	-0.0045838618
+0	2	6.778407327	3.758650838	3.390000000	0.0005674107	0.0073831973	0.0001246163
+0	3	4.639253664	4.642000000	4.280000000	0.0002559895	-0.0007727389	0.0053648794
+0	4	4.639253664	4.642000000	2.500000000	0.0001196115	-0.0006721639	-0.0052110363
+0	5	3.389953664	2.500000000	2.500000000	0.0029602944	-0.0022934224	-0.0066730913
+0	6	3.389953664	2.500000000	4.280000000	0.0031879880	-0.0003763595	0.0034724308
+0	7	2.500000000	3.758650838	3.390000000	-0.0001593090	0.0071086434	-0.0003242183
+1	0	5.888453664	3.129300000	3.390000000	-0.0073336873	-0.0041984976	0.0006688142
+1	1	4.639253664	4.012700000	3.390000000	-0.0002596451	-0.0009889042	-0.0007713899
+1	2	3.389953664	3.129300000	3.390000000	0.0067643112	-0.0033492115	0.0037034947
+MeanForce:	0.0060573452304
+0	0	5.888453664	2.500000000	4.280000000	-0.0033285504	-0.0002659814	0.0031045110
+0	1	5.888453664	2.500000000	2.500000000	-0.0032566360	-0.0016123545	-0.0055948643
+0	2	6.778407327	3.758650838	3.390000000	0.0000776966	0.0067938653	-0.0003251283
+0	3	4.639253664	4.642000000	4.280000000	0.0000703131	-0.0009872025	0.0052348863
+0	4	4.639253664	4.642000000	2.500000000	-0.0000168365	0.0001597257	-0.0067081317
+0	5	3.389953664	2.500000000	2.500000000	0.0032897593	-0.0011792555	-0.0044420481
+0	6	3.389953664	2.500000000	4.280000000	0.0031565992	-0.0004473773	0.0036254370
+0	7	2.500000000	3.758650838	3.390000000	0.0003042218	0.0065023080	0.0001952841
+1	0	5.888453664	3.129300000	3.390000000	-0.0057432005	-0.0031250534	0.0030962388
+1	1	4.639253664	4.012700000	3.390000000	0.0008941352	-0.0020148166	0.0011963403
+1	2	3.389953664	3.129300000	3.390000000	0.0045524983	-0.0038238578	0.0006174749
+MeanForce:	0.00570750232836
+0	0	5.888453664	2.500000000	4.280000000	-0.0030765706	-0.0008154208	0.0046200622
+0	1	5.888453664	2.500000000	2.500000000	-0.0027972218	-0.0004602950	-0.0041776429
+0	2	6.778407327	3.758650838	3.390000000	0.0003906981	0.0071638128	-0.0001229797
+0	3	4.639253664	4.642000000	4.280000000	0.0000176666	-0.0008046856	0.0051802428
+0	4	4.639253664	4.642000000	2.500000000	0.0001299440	-0.0011160204	-0.0045243370
+0	5	3.389953664	2.500000000	2.500000000	0.0034956273	-0.0016323683	-0.0056373706
+0	6	3.389953664	2.500000000	4.280000000	0.0029406782	-0.0007579169	0.0039657054
+0	7	2.500000000	3.758650838	3.390000000	0.0009527591	0.0064336384	0.0000578820
+1	0	5.888453664	3.129300000	3.390000000	-0.0063033222	-0.0052974402	-0.0003510084
+1	1	4.639253664	4.012700000	3.390000000	-0.0004011950	0.0005066208	-0.0011109632
+1	2	3.389953664	3.129300000	3.390000000	0.0046509362	-0.0032199248	0.0021004093
+MeanForce:	0.00560266182815
+0	0	5.888453664	2.500000000	4.280000000	-0.0029446288	-0.0010956483	0.0050488036
+0	1	5.888453664	2.500000000	2.500000000	-0.0031929888	-0.0008871842	-0.0045393083
+0	2	6.778407327	3.758650838	3.390000000	0.0010811057	0.0075265207	0.0002326631
+0	3	4.639253664	4.642000000	4.280000000	0.0001337068	0.0007289025	0.0072345213
+0	4	4.639253664	4.642000000	2.500000000	-0.0003521883	-0.0008209484	-0.0053799392
+0	5	3.389953664	2.500000000	2.500000000	0.0030995848	-0.0011450504	-0.0043584324
+0	6	3.389953664	2.500000000	4.280000000	0.0030597534	-0.0011645015	0.0048993320
+0	7	2.500000000	3.758650838	3.390000000	0.0000045791	0.0068541266	0.0002582277
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+1	0	5.888453664	3.129300000	3.390000000	-0.0054298825	-0.0042329615	0.0000899371
+1	1	4.639253664	4.012700000	3.390000000	-0.0004208465	0.0001035199	0.0023500872
+1	2	3.389953664	3.129300000	3.390000000	0.0066207488	-0.0056295788	-0.0000746750
+MeanForce:	0.00589932478242
+0	0	5.888453664	2.500000000	4.280000000	-0.0030961773	-0.0006617601	0.0045235104
+0	1	5.888453664	2.500000000	2.500000000	-0.0031114332	-0.0003032836	-0.0037853302
+0	2	6.778407327	3.758650838	3.390000000	0.0013378613	0.0077184744	0.0001161394
+0	3	4.639253664	4.642000000	4.280000000	-0.0004826132	-0.0009486886	0.0048381611
+0	4	4.639253664	4.642000000	2.500000000	-0.0000863589	-0.0004013655	-0.0056629609
+0	5	3.389953664	2.500000000	2.500000000	0.0032176023	-0.0010921293	-0.0050144539
+0	6	3.389953664	2.500000000	4.280000000	0.0034359680	-0.0002972203	0.0033029056
+0	7	2.500000000	3.758650838	3.390000000	0.0006320844	0.0067294104	-0.0003844580
+1	0	5.888453664	3.129300000	3.390000000	-0.0070945994	-0.0059182774	-0.0010740481
+1	1	4.639253664	4.012700000	3.390000000	0.0004809026	-0.0006268596	0.0007932590
+1	2	3.389953664	3.129300000	3.390000000	0.0047667635	-0.0041983005	0.0023472758
+MeanForce:	0.0057901866988
+0	0	5.888453664	2.500000000	4.280000000	-0.0033706701	-0.0006194816	0.0041254317
+0	1	5.888453664	2.500000000	2.500000000	-0.0031576409	-0.0007204354	-0.0048376544
+0	2	6.778407327	3.758650838	3.390000000	-0.0005342353	0.0066165256	-0.0003755500
+0	3	4.639253664	4.642000000	4.280000000	0.0000831074	-0.0013577176	0.0046668144
+0	4	4.639253664	4.642000000	2.500000000	-0.0005708703	-0.0005419207	-0.0057872096
+0	5	3.389953664	2.500000000	2.500000000	0.0030396575	-0.0013563113	-0.0047142790
+0	6	3.389953664	2.500000000	4.280000000	0.0033589247	-0.0019669813	0.0056284062
+0	7	2.500000000	3.758650838	3.390000000	0.0006400943	0.0064292590	-0.0001507268
+1	0	5.888453664	3.129300000	3.390000000	-0.0055601360	-0.0038124587	0.0014407861
+1	1	4.639253664	4.012700000	3.390000000	0.0009024100	-0.0010015407	0.0010979857
+1	2	3.389953664	3.129300000	3.390000000	0.0051693587	-0.0016689374	-0.0010940043
+MeanForce:	0.00561689899451
+0	0	5.888453664	2.500000000	4.280000000	-0.0032377823	0.0006183611	0.0029043891
+0	1	5.888453664	2.500000000	2.500000000	-0.0030773474	-0.0013020476	-0.0054026885
+0	2	6.778407327	3.758650838	3.390000000	0.0001927183	0.0069872850	0.0000007244
+0	3	4.639253664	4.642000000	4.280000000	0.0001196432	-0.0006803331	0.0056299822
+0	4	4.639253664	4.642000000	2.500000000	0.0001256320	-0.0008852976	-0.0051147043
+0	5	3.389953664	2.500000000	2.500000000	0.0032897093	-0.0011639416	-0.0049694232
+0	6	3.389953664	2.500000000	4.280000000	0.0031064902	-0.0004111763	0.0037637131
+0	7	2.500000000	3.758650838	3.390000000	-0.0002455363	0.0073698995	0.0000190085
+1	0	5.888453664	3.129300000	3.390000000	-0.0064515235	-0.0049646722	0.0024505053
+1	1	4.639253664	4.012700000	3.390000000	-0.0000754206	-0.0006767472	-0.0006543511
+1	2	3.389953664	3.129300000	3.390000000	0.0062534171	-0.0048913299	0.0013728444
+MeanForce:	0.00585879691712
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment14/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	93.65	2.30	0.65	0.00	0.04	0.00	0.61	0.60	0.60	0.00	0.01	1.64	0.00	0.01	0.00	1.57	0.00	1.56	1.56	0.00	0.00	0.01	0.00	0.00	
+Wall	110.80	2.34	0.67	0.00	0.04	0.01	0.62	0.61	0.61	0.00	0.01	1.68	0.00	0.01	0.01	1.57	0.00	1.56	1.56	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-117.6119099568
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,673 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389953664	2.500000000	4.280000000	0.0031428412	-0.0008879659	0.0044894921
+0	1	3.389953664	2.500000000	2.500000000	0.0031428412	-0.0008879659	-0.0044894921
+0	2	2.500000000	3.758650838	3.390000000	0.0001262214	0.0068470364	-0.0000000000
+0	3	4.639153664	4.642000000	2.500000000	-0.0000009538	-0.0007136767	-0.0053768750
+0	4	4.639153664	4.642000000	4.280000000	-0.0000009538	-0.0007136767	0.0053768750
+0	5	5.888453664	2.500000000	4.280000000	-0.0031415035	-0.0008887556	0.0044893029
+0	6	5.888453664	2.500000000	2.500000000	-0.0031415035	-0.0008887556	-0.0044893029
+0	7	6.778408277	3.758649494	3.390000000	-0.0001212629	0.0068429115	-0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	0.0058339224	-0.0039968814	-0.0000000000
+1	1	4.639153664	4.012700000	3.390000000	-0.0000356182	-0.0006975946	-0.0000000000
+1	2	5.888453664	3.129300000	3.390000000	-0.0058040305	-0.0040146755	-0.0000000000
+MeanForce:	0.00559754527083
+0	0	3.389953664	2.500000000	4.280000000	0.0031428477	-0.0008879639	0.0044894909
+0	1	3.389953664	2.500000000	2.500000000	0.0031428477	-0.0008879639	-0.0044894909
+0	2	2.500000000	3.758650838	3.390000000	0.0001262391	0.0068470312	-0.0000000000
+0	3	4.639153664	4.642000000	2.500000000	-0.0000009538	-0.0007136826	-0.0053768723
+0	4	4.639153664	4.642000000	4.280000000	-0.0000009538	-0.0007136826	0.0053768723
+0	5	5.888453664	2.500000000	4.280000000	-0.0031415099	-0.0008887536	0.0044893017
+0	6	5.888453664	2.500000000	2.500000000	-0.0031415099	-0.0008887536	-0.0044893017
+0	7	6.778408277	3.758649494	3.390000000	-0.0001212807	0.0068429063	0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	0.0058340042	-0.0039968733	-0.0000000000
+1	1	4.639153664	4.012700000	3.390000000	-0.0000356182	-0.0006975966	-0.0000000000
+1	2	5.888453664	3.129300000	3.390000000	-0.0058041123	-0.0040146674	-0.0000000000
+MeanForce:	0.00559755649376
+0	0	3.389953664	2.500000000	4.280000000	0.0030788107	-0.0014541382	0.0050097229
+0	1	3.389953664	2.500000000	2.500000000	0.0031211535	-0.0006715232	-0.0038886831
+0	2	2.500000000	3.758650838	3.390000000	-0.0005197383	0.0073035706	0.0000372539
+0	3	4.639153664	4.642000000	2.500000000	-0.0002291709	-0.0015498826	-0.0042698084
+0	4	4.639153664	4.642000000	4.280000000	-0.0004204402	-0.0015345531	0.0040209670
+0	5	5.888453664	2.500000000	4.280000000	-0.0030466144	-0.0006049852	0.0038702630
+0	6	5.888453664	2.500000000	2.500000000	-0.0028357190	-0.0011649739	-0.0043251520
+0	7	6.778408277	3.758649494	3.390000000	-0.0003884525	0.0068808391	0.0000677473
+1	0	3.389953664	3.129300000	3.390000000	0.0065578864	-0.0041744574	-0.0011847152
+1	1	4.639153664	4.012700000	3.390000000	0.0004114473	0.0018710560	0.0006254136
+1	2	5.888453664	3.129300000	3.390000000	-0.0057291625	-0.0049009520	0.0000369911
+MeanForce:	0.00562342902452
+0	0	3.389953664	2.500000000	4.280000000	0.0030031996	-0.0004832422	0.0036797467
+0	1	3.389953664	2.500000000	2.500000000	0.0030810040	-0.0008747845	-0.0045024980
+0	2	2.500000000	3.758650838	3.390000000	0.0001894066	0.0067414409	-0.0000680409
+0	3	4.639153664	4.642000000	2.500000000	0.0004718669	-0.0005481373	-0.0051306609
+0	4	4.639153664	4.642000000	4.280000000	-0.0001885061	-0.0010536254	0.0049707951
+0	5	5.888453664	2.500000000	4.280000000	-0.0031811436	-0.0005326988	0.0038813764
+0	6	5.888453664	2.500000000	2.500000000	-0.0030556521	-0.0005639913	-0.0042947284
+0	7	6.778408277	3.758649494	3.390000000	-0.0007284865	0.0064251611	-0.0002479169
+1	0	3.389953664	3.129300000	3.390000000	0.0061101213	-0.0044454022	0.0014322393
+1	1	4.639153664	4.012700000	3.390000000	-0.0007225114	-0.0001428570	-0.0004561531
+1	2	5.888453664	3.129300000	3.390000000	-0.0049792987	-0.0045218635	0.0007358409
+MeanForce:	0.00540473596145
+0	0	3.389953664	2.500000000	4.280000000	0.0030463199	-0.0022491203	0.0064651065
+0	1	3.389953664	2.500000000	2.500000000	0.0031564897	-0.0006740595	-0.0036914446
+0	2	2.500000000	3.758650838	3.390000000	0.0005076519	0.0062233028	0.0003280974
+0	3	4.639153664	4.642000000	2.500000000	-0.0001240913	-0.0012741165	-0.0046766520
+0	4	4.639153664	4.642000000	4.280000000	0.0002318895	-0.0014091520	0.0042534628
+0	5	5.888453664	2.500000000	4.280000000	-0.0029336079	-0.0014884829	0.0050854585
+0	6	5.888453664	2.500000000	2.500000000	-0.0031052725	-0.0011461069	-0.0049461528
+0	7	6.778408277	3.758649494	3.390000000	-0.0003624060	0.0063611266	-0.0001165201
+1	0	3.389953664	3.129300000	3.390000000	0.0058149567	-0.0017542587	-0.0034840397
+1	1	4.639153664	4.012700000	3.390000000	-0.0000267633	-0.0004161909	0.0005921238
+1	2	5.888453664	3.129300000	3.390000000	-0.0062051666	-0.0021729417	0.0001905601
+MeanForce:	0.00551531965948
+0	0	3.389953664	2.500000000	4.280000000	0.0028756902	-0.0004028622	0.0039956959
+0	1	3.389953664	2.500000000	2.500000000	0.0028561082	-0.0004107397	-0.0040582813
+0	2	2.500000000	3.758650838	3.390000000	-0.0007912959	0.0079266160	-0.0000420699
+0	3	4.639153664	4.642000000	2.500000000	0.0000657435	-0.0025781097	-0.0030429478
+0	4	4.639153664	4.642000000	4.280000000	0.0001947407	-0.0010214479	0.0054456131
+0	5	5.888453664	2.500000000	4.280000000	-0.0028450308	-0.0010782249	0.0049214273
+0	6	5.888453664	2.500000000	2.500000000	-0.0031784844	-0.0002028438	-0.0038599379
+0	7	6.778408277	3.758649494	3.390000000	-0.0005515569	0.0067454575	0.0000888700
+1	0	3.389953664	3.129300000	3.390000000	0.0073400605	-0.0072618673	0.0001556262
+1	1	4.639153664	4.012700000	3.390000000	-0.0008897734	0.0039006460	-0.0027453004
+1	2	5.888453664	3.129300000	3.390000000	-0.0050762018	-0.0056166240	-0.0008586952
+MeanForce:	0.00616130924127
+0	0	3.389953664	2.500000000	4.280000000	0.0030715725	-0.0009649387	0.0042419185
+0	1	3.389953664	2.500000000	2.500000000	0.0032728121	-0.0015013272	-0.0057078309
+0	2	2.500000000	3.758650838	3.390000000	0.0000475868	0.0068583786	-0.0002399058
+0	3	4.639153664	4.642000000	2.500000000	0.0000685028	-0.0009281986	-0.0045159123
+0	4	4.639153664	4.642000000	4.280000000	-0.0002329585	-0.0010143555	0.0047192652
+0	5	5.888453664	2.500000000	4.280000000	-0.0032998110	-0.0004519493	0.0044320743
+0	6	5.888453664	2.500000000	2.500000000	-0.0035881256	-0.0007839163	-0.0045175531
+0	7	6.778408277	3.758649494	3.390000000	-0.0003481874	0.0069879999	0.0003251684
+1	0	3.389953664	3.129300000	3.390000000	0.0053073187	-0.0035799630	0.0022407939
+1	1	4.639153664	4.012700000	3.390000000	0.0005585727	0.0000942402	-0.0007230292
+1	2	5.888453664	3.129300000	3.390000000	-0.0048572831	-0.0047159701	-0.0002549891
+MeanForce:	0.0055660660632
+0	0	3.389953664	2.500000000	4.280000000	0.0032059206	-0.0009071258	0.0050203779
+0	1	3.389953664	2.500000000	2.500000000	0.0030341420	-0.0000188635	-0.0032584337
+0	2	2.500000000	3.758650838	3.390000000	-0.0010560016	0.0080407484	0.0001672686
+0	3	4.639153664	4.642000000	2.500000000	-0.0000948830	0.0000824037	-0.0064386555
+0	4	4.639153664	4.642000000	4.280000000	0.0000836946	-0.0010654643	0.0043238254
+0	5	5.888453664	2.500000000	4.280000000	-0.0031531276	0.0001825655	0.0033722586
+0	6	5.888453664	2.500000000	2.500000000	-0.0029652172	-0.0002144722	-0.0038595407
+0	7	6.778408277	3.758649494	3.390000000	0.0004478829	0.0074427299	-0.0000698334
+1	0	3.389953664	3.129300000	3.390000000	0.0071408248	-0.0065697905	-0.0024207303
+1	1	4.639153664	4.012700000	3.390000000	0.0012993819	-0.0010551358	0.0028198247
+1	2	5.888453664	3.129300000	3.390000000	-0.0079426174	-0.0059175953	0.0003436384
+MeanForce:	0.00632930191914
+0	0	3.389953664	2.500000000	4.280000000	0.0030508317	-0.0012061365	0.0048859715
+0	1	3.389953664	2.500000000	2.500000000	0.0030247321	-0.0012954336	-0.0044955703
+0	2	2.500000000	3.758650838	3.390000000	-0.0002300810	0.0071283193	0.0002264239
+0	3	4.639153664	4.642000000	2.500000000	0.0001554412	-0.0005204357	-0.0056898031
+0	4	4.639153664	4.642000000	4.280000000	0.0002016740	-0.0004961430	0.0053032238
+0	5	5.888453664	2.500000000	4.280000000	-0.0035249002	-0.0008908998	0.0047635214
+0	6	5.888453664	2.500000000	2.500000000	-0.0033444519	-0.0008131032	-0.0042212783
+0	7	6.778408277	3.758649494	3.390000000	-0.0024135332	0.0048980713	0.0001167647
+1	0	3.389953664	3.129300000	3.390000000	0.0072643037	-0.0028114522	-0.0009832537
+1	1	4.639153664	4.012700000	3.390000000	-0.0024003314	-0.0020060496	0.0011169214
+1	2	5.888453664	3.129300000	3.390000000	-0.0017836850	-0.0019867370	-0.0010229214
+MeanForce:	0.00550641519273
+0	0	3.389953664	2.500000000	4.280000000	0.0030166376	-0.0010234039	0.0046154569
+0	1	3.389953664	2.500000000	2.500000000	0.0030089919	0.0000425326	-0.0029573599
+0	2	2.500000000	3.758650838	3.390000000	0.0002765879	0.0065635948	0.0000885215
+0	3	4.639153664	4.642000000	2.500000000	-0.0002307690	-0.0016381599	-0.0041116224
+0	4	4.639153664	4.642000000	4.280000000	0.0000059599	-0.0004106501	0.0059968833
+0	5	5.888453664	2.500000000	4.280000000	-0.0034822334	-0.0006852394	0.0037230824
+0	6	5.888453664	2.500000000	2.500000000	-0.0033346908	-0.0013192436	-0.0050221324
+0	7	6.778408277	3.758649494	3.390000000	0.0005282906	0.0073329289	-0.0002634198
+1	0	3.389953664	3.129300000	3.390000000	0.0053693895	-0.0047581628	-0.0018231422
+1	1	4.639153664	4.012700000	3.390000000	0.0011892399	-0.0004026932	-0.0020507501
+1	2	5.888453664	3.129300000	3.390000000	-0.0063474041	-0.0037015034	0.0018044826
+MeanForce:	0.00571677982496
+0	0	3.389953664	2.500000000	4.280000000	0.0029300061	-0.0011531303	0.0047698948
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+0	6	5.888453664	2.500000000	2.500000000	-0.0028848858	-0.0010686401	-0.0042110524
+0	7	6.778408277	3.758649494	3.390000000	0.0002966081	0.0065050919	0.0001589953
+1	0	3.389953664	3.129300000	3.390000000	0.0073739157	-0.0061398992	0.0022206468
+1	1	4.639153664	4.012700000	3.390000000	-0.0002699065	-0.0021051867	0.0005558537
+1	2	5.888453664	3.129300000	3.390000000	-0.0074644200	-0.0024095229	-0.0010694007
+MeanForce:	0.00592128186822
+0	0	3.389953664	2.500000000	4.280000000	0.0034249624	-0.0009564854	0.0043272504
+0	1	3.389953664	2.500000000	2.500000000	0.0029957457	-0.0011887092	-0.0047978815
+0	2	2.500000000	3.758650838	3.390000000	-0.0003458204	0.0072535234	-0.0002962446
+0	3	4.639153664	4.642000000	2.500000000	-0.0000888245	-0.0002579808	-0.0062817359
+0	4	4.639153664	4.642000000	4.280000000	-0.0005188394	-0.0010206498	0.0048527784
+0	5	5.888453664	2.500000000	4.280000000	-0.0032504763	-0.0019533976	0.0060730603
+0	6	5.888453664	2.500000000	2.500000000	-0.0031605199	-0.0006732238	-0.0041274680
+0	7	6.778408277	3.758649494	3.390000000	-0.0000943363	0.0067584056	0.0000041840
+1	0	3.389953664	3.129300000	3.390000000	0.0056971345	-0.0041083140	0.0006832380
+1	1	4.639153664	4.012700000	3.390000000	0.0014387294	-0.0011151730	0.0018726630
+1	2	5.888453664	3.129300000	3.390000000	-0.0060977554	-0.0027379954	-0.0023098441
+MeanForce:	0.00598399478073
+0	0	3.389953664	2.500000000	4.280000000	0.0034333533	-0.0008435728	0.0043897478
+0	1	3.389953664	2.500000000	2.500000000	0.0032662608	-0.0008445253	-0.0041025725
+0	2	2.500000000	3.758650838	3.390000000	-0.0003881817	0.0071511344	0.0000863015
+0	3	4.639153664	4.642000000	2.500000000	-0.0002501895	-0.0003349779	-0.0062538491
+0	4	4.639153664	4.642000000	4.280000000	0.0000504432	-0.0012165353	0.0048129355
+0	5	5.888453664	2.500000000	4.280000000	-0.0030234439	-0.0001998927	0.0036600757
+0	6	5.888453664	2.500000000	2.500000000	-0.0033670883	-0.0009524518	-0.0047620446
+0	7	6.778408277	3.758649494	3.390000000	-0.0005460545	0.0065086081	0.0001906269
+1	0	3.389953664	3.129300000	3.390000000	0.0054654431	-0.0043607448	-0.0006911070
+1	1	4.639153664	4.012700000	3.390000000	0.0003526498	-0.0005032192	0.0015890891
+1	2	5.888453664	3.129300000	3.390000000	-0.0049931923	-0.0044038225	0.0010807968
+MeanForce:	0.00563749904386
+0	0	3.389953664	2.500000000	4.280000000	0.0030092325	-0.0009311493	0.0046372268
+0	1	3.389953664	2.500000000	2.500000000	0.0032348353	-0.0007647809	-0.0041158186
+0	2	2.500000000	3.758650838	3.390000000	-0.0007791384	0.0073877044	0.0002755159
+0	3	4.639153664	4.642000000	2.500000000	-0.0000661540	-0.0005007211	-0.0051080773
+0	4	4.639153664	4.642000000	4.280000000	-0.0000184068	-0.0000098966	0.0058723165
+0	5	5.888453664	2.500000000	4.280000000	-0.0031385231	-0.0012865751	0.0057651967
+0	6	5.888453664	2.500000000	2.500000000	-0.0031002755	0.0001943332	-0.0035790935
+0	7	6.778408277	3.758649494	3.390000000	0.0016980284	0.0080538805	0.0000298344
+1	0	3.389953664	3.129300000	3.390000000	0.0078942148	-0.0038577064	-0.0008176698
+1	1	4.639153664	4.012700000	3.390000000	-0.0013572246	-0.0020873541	-0.0007385758
+1	2	5.888453664	3.129300000	3.390000000	-0.0073765885	-0.0061977346	-0.0022208551
+MeanForce:	0.00639121098771
+0	0	3.389953664	2.500000000	4.280000000	0.0033625674	-0.0004676163	0.0043124726
+0	1	3.389953664	2.500000000	2.500000000	0.0031912060	-0.0016854078	-0.0053939497
+0	2	2.500000000	3.758650838	3.390000000	0.0000695883	0.0069711605	0.0002007444
+0	3	4.639153664	4.642000000	2.500000000	-0.0001071240	-0.0008719572	-0.0050474821
+0	4	4.639153664	4.642000000	4.280000000	0.0000328764	-0.0011127499	0.0045418972
+0	5	5.888453664	2.500000000	4.280000000	-0.0031582126	-0.0012506140	0.0048407063
+0	6	5.888453664	2.500000000	2.500000000	-0.0028866218	-0.0013136189	-0.0046607286
+0	7	6.778408277	3.758649494	3.390000000	0.0002283280	0.0070473994	-0.0000194696
+1	0	3.389953664	3.129300000	3.390000000	0.0045729575	-0.0044783242	0.0004775457
+1	1	4.639153664	4.012700000	3.390000000	0.0017458035	0.0003298658	0.0011290584
+1	2	5.888453664	3.129300000	3.390000000	-0.0070513687	-0.0031681374	-0.0003807946
+MeanForce:	0.00578343938473
+0	0	3.389953664	2.500000000	4.280000000	0.0029279763	-0.0001893942	0.0045793643
+0	1	3.389953664	2.500000000	2.500000000	0.0033721364	0.0004022006	-0.0034857878
+0	2	2.500000000	3.758650838	3.390000000	-0.0001666806	0.0068900290	0.0003246349
+0	3	4.639153664	4.642000000	2.500000000	-0.0000275660	-0.0005276106	-0.0055760556
+0	4	4.639153664	4.642000000	4.280000000	-0.0002569513	-0.0006935976	0.0054633605
+0	5	5.888453664	2.500000000	4.280000000	-0.0031235750	-0.0008499173	0.0046647940
+0	6	5.888453664	2.500000000	2.500000000	-0.0033318698	-0.0008386041	-0.0043624293
+0	7	6.778408277	3.758649494	3.390000000	-0.0004629395	0.0065132223	0.0002350547
+1	0	3.389953664	3.129300000	3.390000000	0.0057834859	-0.0059863547	-0.0012513501
+1	1	4.639153664	4.012700000	3.390000000	0.0006403649	-0.0011508630	0.0000301438
+1	2	5.888453664	3.129300000	3.390000000	-0.0053543814	-0.0035691105	-0.0006217293
+MeanForce:	0.00566214379921
+0	0	3.389953664	2.500000000	4.280000000	0.0032047217	-0.0006480569	0.0037627361
+0	1	3.389953664	2.500000000	2.500000000	0.0033829972	-0.0014464550	-0.0050727361
+0	2	2.500000000	3.758650838	3.390000000	0.0008646334	0.0061439754	-0.0000067468
+0	3	4.639153664	4.642000000	2.500000000	-0.0003173372	-0.0011959390	-0.0040041490
+0	4	4.639153664	4.642000000	4.280000000	-0.0002751839	0.0004116479	0.0068203537
+0	5	5.888453664	2.500000000	4.280000000	-0.0027572683	-0.0002238840	0.0037378153
+0	6	5.888453664	2.500000000	2.500000000	-0.0032706997	-0.0007630341	-0.0048686591
+0	7	6.778408277	3.758649494	3.390000000	-0.0001120209	0.0067522962	0.0000899667
+1	0	3.389953664	3.129300000	3.390000000	0.0044377671	-0.0025731470	0.0016455890
+1	1	4.639153664	4.012700000	3.390000000	0.0019019453	-0.0024563791	-0.0036742092
+1	2	5.888453664	3.129300000	3.390000000	-0.0070595548	-0.0040010244	0.0015700394
+MeanForce:	0.00584251502247
+0	0	3.389953664	2.500000000	4.280000000	0.0027432453	-0.0010864053	0.0047067818
+0	1	3.389953664	2.500000000	2.500000000	0.0028455852	-0.0016616260	-0.0058773672
+0	2	2.500000000	3.758650838	3.390000000	-0.0015633846	0.0075185798	-0.0001174401
+0	3	4.639153664	4.642000000	2.500000000	-0.0002331966	-0.0008101431	-0.0052703420
+0	4	4.639153664	4.642000000	4.280000000	-0.0002207687	-0.0005753379	0.0060637733
+0	5	5.888453664	2.500000000	4.280000000	-0.0031471858	-0.0011739374	0.0046570181
+0	6	5.888453664	2.500000000	2.500000000	-0.0030491642	-0.0013842767	-0.0052438051
+0	7	6.778408277	3.758649494	3.390000000	-0.0008091889	0.0064598645	-0.0001699557
+1	0	3.389953664	3.129300000	3.390000000	0.0092084289	-0.0030709610	0.0016256277
+1	1	4.639153664	4.012700000	3.390000000	0.0006447653	-0.0018082723	-0.0013774253
+1	2	5.888453664	3.129300000	3.390000000	-0.0064191358	-0.0024074847	0.0010031344
+MeanForce:	0.00627418318469
+0	0	3.389953664	2.500000000	4.280000000	0.0030133772	-0.0007343055	0.0042115138
+0	1	3.389953664	2.500000000	2.500000000	0.0028583618	-0.0002262242	-0.0032522030
+0	2	2.500000000	3.758650838	3.390000000	0.0011027864	0.0058885827	0.0000391376
+0	3	4.639153664	4.642000000	2.500000000	-0.0003037337	-0.0002063483	-0.0061634764
+0	4	4.639153664	4.642000000	4.280000000	-0.0001865199	-0.0008925485	0.0048455111
+0	5	5.888453664	2.500000000	4.280000000	-0.0031605431	-0.0015787930	0.0059164165
+0	6	5.888453664	2.500000000	2.500000000	-0.0030659068	-0.0008546366	-0.0044555623
+0	7	6.778408277	3.758649494	3.390000000	-0.0012125268	0.0064333016	0.0001687297
+1	0	3.389953664	3.129300000	3.390000000	0.0043923319	-0.0045032533	-0.0013126287
+1	1	4.639153664	4.012700000	3.390000000	0.0019582901	-0.0002826787	0.0019179534
+1	2	5.888453664	3.129300000	3.390000000	-0.0053959170	-0.0030430962	-0.0019153917
+MeanForce:	0.00556757640635
+0	0	3.389953664	2.500000000	4.280000000	0.0030695315	0.0000079887	0.0033152399
+0	1	3.389953664	2.500000000	2.500000000	0.0033929816	-0.0016813826	-0.0054912549
+0	2	2.500000000	3.758650838	3.390000000	0.0007455229	0.0064746378	0.0003035257
+0	3	4.639153664	4.642000000	2.500000000	0.0000277523	-0.0014068837	-0.0051795413
+0	4	4.639153664	4.642000000	4.280000000	-0.0001903093	-0.0013361680	0.0048983733
+0	5	5.888453664	2.500000000	4.280000000	-0.0033041796	-0.0010420505	0.0048890213
+0	6	5.888453664	2.500000000	2.500000000	-0.0030009410	-0.0008440068	-0.0045370098
+0	7	6.778408277	3.758649494	3.390000000	-0.0004639934	0.0066895786	-0.0001267666
+1	0	3.389953664	3.129300000	3.390000000	0.0044756877	-0.0039590836	0.0018466698
+1	1	4.639153664	4.012700000	3.390000000	0.0007922718	0.0007887749	0.0006251404
+1	2	5.888453664	3.129300000	3.390000000	-0.0055443245	-0.0036914050	-0.0005433978
+MeanForce:	0.00550753978773
+0	0	3.389953664	2.500000000	4.280000000	0.0031853202	-0.0008871893	0.0047301002
+0	1	3.389953664	2.500000000	2.500000000	0.0031338263	-0.0006622512	-0.0042372576
+0	2	2.500000000	3.758650838	3.390000000	-0.0007683418	0.0072096508	0.0000501506
+0	3	4.639153664	4.642000000	2.500000000	-0.0000237087	-0.0005432645	-0.0055468907
+0	4	4.639153664	4.642000000	4.280000000	-0.0001585366	0.0005386335	0.0064559833
+0	5	5.888453664	2.500000000	4.280000000	-0.0034752635	-0.0002934413	0.0039780153
+0	6	5.888453664	2.500000000	2.500000000	-0.0030562405	-0.0008305236	-0.0047608489
+0	7	6.778408277	3.758649494	3.390000000	-0.0005289769	0.0068318315	-0.0002257786
+1	0	3.389953664	3.129300000	3.390000000	0.0063296863	-0.0046284790	-0.0007875717
+1	1	4.639153664	4.012700000	3.390000000	0.0003799815	-0.0018522996	-0.0002746031
+1	2	5.888453664	3.129300000	3.390000000	-0.0050177463	-0.0048826673	0.0006187012
+MeanForce:	0.00591563443565
+0	0	3.389953664	2.500000000	4.280000000	0.0030498330	-0.0010205626	0.0045982509
+0	1	3.389953664	2.500000000	2.500000000	0.0034277758	-0.0002347573	-0.0034731086
+0	2	2.500000000	3.758650838	3.390000000	-0.0009911602	0.0079042658	0.0002128888
+0	3	4.639153664	4.642000000	2.500000000	0.0003648262	-0.0010020882	-0.0048450412
+0	4	4.639153664	4.642000000	4.280000000	0.0001095082	0.0000875313	0.0065736550
+0	5	5.888453664	2.500000000	4.280000000	-0.0030399871	-0.0022573092	0.0060511819
+0	6	5.888453664	2.500000000	2.500000000	-0.0033839371	-0.0019126859	-0.0053600243
+0	7	6.778408277	3.758649494	3.390000000	-0.0007528453	0.0063800559	0.0002798164
+1	0	3.389953664	3.129300000	3.390000000	0.0064363519	-0.0059261139	-0.0010605677
+1	1	4.639153664	4.012700000	3.390000000	0.0003778086	-0.0015491742	-0.0020361443
+1	2	5.888453664	3.129300000	3.390000000	-0.0055981740	-0.0004691617	-0.0009409067
+MeanForce:	0.00611699856791
+0	0	3.389953664	2.500000000	4.280000000	0.0030437803	-0.0008198067	0.0042291318
+0	1	3.389953664	2.500000000	2.500000000	0.0032654396	-0.0008166866	-0.0042811393
+0	2	2.500000000	3.758650838	3.390000000	-0.0006444456	0.0071392754	0.0000859067
+0	3	4.639153664	4.642000000	2.500000000	-0.0002229599	-0.0007265176	-0.0052293670
+0	4	4.639153664	4.642000000	4.280000000	-0.0001289167	-0.0001322193	0.0063826830
+0	5	5.888453664	2.500000000	4.280000000	-0.0031497125	-0.0012151846	0.0045491056
+0	6	5.888453664	2.500000000	2.500000000	-0.0033543142	0.0006730243	-0.0019165121
+0	7	6.778408277	3.758649494	3.390000000	-0.0008330691	0.0066216626	0.0000650061
+1	0	3.389953664	3.129300000	3.390000000	0.0060551765	-0.0044446730	0.0001282138
+1	1	4.639153664	4.012700000	3.390000000	0.0009427507	-0.0012405043	-0.0015338422
+1	2	5.888453664	3.129300000	3.390000000	-0.0049737289	-0.0050383702	-0.0024791863
+MeanForce:	0.0057290683232
+0	0	3.389953664	2.500000000	4.280000000	0.0031365233	-0.0003940127	0.0031730408
+0	1	3.389953664	2.500000000	2.500000000	0.0034777677	-0.0007817458	-0.0039845020
+0	2	2.500000000	3.758650838	3.390000000	0.0004451932	0.0069329100	-0.0000050931
+0	3	4.639153664	4.642000000	2.500000000	0.0001442556	-0.0008131657	-0.0053337174
+0	4	4.639153664	4.642000000	4.280000000	-0.0000499779	-0.0010621172	0.0050906347
+0	5	5.888453664	2.500000000	4.280000000	-0.0032242409	-0.0010129638	0.0047987019
+0	6	5.888453664	2.500000000	2.500000000	-0.0029841934	-0.0005776296	-0.0040409623
+0	7	6.778408277	3.758649494	3.390000000	0.0001415854	0.0070434955	-0.0000436380
+1	0	3.389953664	3.129300000	3.390000000	0.0056223158	-0.0045988134	0.0011360657
+1	1	4.639153664	4.012700000	3.390000000	-0.0004170942	-0.0002692187	0.0001033191
+1	2	5.888453664	3.129300000	3.390000000	-0.0062921345	-0.0044667385	-0.0008938495
+MeanForce:	0.00554255035646
+0	0	3.389953664	2.500000000	4.280000000	0.0032140457	-0.0004021223	0.0036213358
+0	1	3.389953664	2.500000000	2.500000000	0.0028433655	-0.0005560440	-0.0039020621
+0	2	2.500000000	3.758650838	3.390000000	-0.0013537949	0.0074802005	-0.0002383293
+0	3	4.639153664	4.642000000	2.500000000	0.0000687231	-0.0009291923	-0.0054776602
+0	4	4.639153664	4.642000000	4.280000000	0.0000638764	-0.0013376997	0.0048418481
+0	5	5.888453664	2.500000000	4.280000000	-0.0031591773	-0.0006002765	0.0044911452
+0	6	5.888453664	2.500000000	2.500000000	-0.0030938810	-0.0012422811	-0.0051465428
+0	7	6.778408277	3.758649494	3.390000000	0.0000701260	0.0068612170	0.0000635153
+1	0	3.389953664	3.129300000	3.390000000	0.0076026376	-0.0051428944	0.0003823238
+1	1	4.639153664	4.012700000	3.390000000	-0.0001298219	-0.0004715120	0.0009140458
+1	2	5.888453664	3.129300000	3.390000000	-0.0061260992	-0.0036593951	0.0004503804
+MeanForce:	0.0057995545563
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment15/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	95.57	2.22	0.58	0.00	0.03	0.01	0.54	0.53	0.53	0.00	0.02	1.63	0.00	0.02	0.02	1.55	0.00	1.55	1.55	0.00	0.00	0.00	0.00	0.00	
+Wall	113.85	2.30	0.60	0.00	0.03	0.01	0.56	0.55	0.54	0.00	0.01	1.70	0.00	0.01	0.01	1.62	0.00	1.61	1.61	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-117.6119093113
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,673 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	6.778453664	3.383349162	3.390000000	-0.0001213380	-0.0068430446	-0.0000000000
+0	1	5.888500000	4.642000000	4.280000000	-0.0031415967	0.0008887758	0.0044892791
+0	2	5.888500000	4.642000000	2.500000000	-0.0031415967	0.0008887758	-0.0044892791
+0	3	4.639200000	2.500000000	2.500000000	-0.0000009539	0.0007135780	-0.0053769578
+0	4	4.639200000	2.500000000	4.280000000	-0.0000009539	0.0007135780	0.0053769578
+0	5	3.390000000	4.642000000	4.280000000	0.0031443783	0.0008890690	0.0044894470
+0	6	3.390000000	4.642000000	2.500000000	0.0031443783	0.0008890690	-0.0044894470
+0	7	2.500000000	3.383300000	3.390000000	0.0000904620	-0.0068741468	-0.0000000000
+1	0	5.888500000	4.012700000	3.390000000	-0.0058038410	0.0040145375	-0.0000000000
+1	1	4.639200000	3.129300000	3.390000000	-0.0000352237	0.0006980001	-0.0000000000
+1	2	3.390000000	4.012700000	3.390000000	0.0058662855	0.0040218083	-0.0000000000
+MeanForce:	0.00560389497695
+0	0	6.778453664	3.383349162	3.390000000	-0.0001213557	-0.0068430394	-0.0000000000
+0	1	5.888500000	4.642000000	4.280000000	-0.0031416032	0.0008887739	0.0044892779
+0	2	5.888500000	4.642000000	2.500000000	-0.0031416032	0.0008887739	-0.0044892779
+0	3	4.639200000	2.500000000	2.500000000	-0.0000009539	0.0007135838	-0.0053769551
+0	4	4.639200000	2.500000000	4.280000000	-0.0000009539	0.0007135838	0.0053769551
+0	5	3.390000000	4.642000000	4.280000000	0.0031443847	0.0008890670	0.0044894458
+0	6	3.390000000	4.642000000	2.500000000	0.0031443847	0.0008890670	-0.0044894458
+0	7	2.500000000	3.383300000	3.390000000	0.0000904798	-0.0068741416	-0.0000000000
+1	0	5.888500000	4.012700000	3.390000000	-0.0058039228	0.0040145293	-0.0000000000
+1	1	4.639200000	3.129300000	3.390000000	-0.0000352237	0.0006980021	-0.0000000000
+1	2	3.390000000	4.012700000	3.390000000	0.0058663672	0.0040218001	-0.0000000000
+MeanForce:	0.00560390617269
+0	0	6.778453664	3.383349162	3.390000000	-0.0002070123	-0.0069766916	0.0002506646
+0	1	5.888500000	4.642000000	4.280000000	-0.0031579609	0.0001310200	0.0036348505
+0	2	5.888500000	4.642000000	2.500000000	-0.0032851255	0.0008015168	-0.0041934931
+0	3	4.639200000	2.500000000	2.500000000	-0.0000710777	-0.0001052694	-0.0056814586
+0	4	4.639200000	2.500000000	4.280000000	0.0000502323	0.0005488324	0.0051104487
+0	5	3.390000000	4.642000000	4.280000000	0.0030942712	0.0000662213	0.0038143633
+0	6	3.390000000	4.642000000	2.500000000	0.0031919488	0.0002958048	-0.0039935321
+0	7	2.500000000	3.383300000	3.390000000	-0.0006055150	-0.0075510602	0.0001032894
+1	0	5.888500000	4.012700000	3.390000000	-0.0051696151	0.0054690527	0.0003584817
+1	1	4.639200000	3.129300000	3.390000000	-0.0000445668	0.0006816808	0.0004704064
+1	2	3.390000000	4.012700000	3.390000000	0.0062044211	0.0066388923	0.0001259792
+MeanForce:	0.00573376219399
+0	0	6.778453664	3.383349162	3.390000000	-0.0001422745	-0.0068125056	-0.0000499983
+0	1	5.888500000	4.642000000	4.280000000	-0.0030009278	0.0002458545	0.0036856204
+0	2	5.888500000	4.642000000	2.500000000	-0.0030452517	0.0005917039	-0.0043175371
+0	3	4.639200000	2.500000000	2.500000000	-0.0000104297	0.0008586066	-0.0059426487
+0	4	4.639200000	2.500000000	4.280000000	0.0001086909	0.0014271185	0.0051396245
+0	5	3.390000000	4.642000000	4.280000000	0.0030192869	-0.0001419491	0.0032347829
+0	6	3.390000000	4.642000000	2.500000000	0.0032405477	0.0008560864	-0.0043335266
+0	7	2.500000000	3.383300000	3.390000000	-0.0009613271	-0.0076056049	0.0002333061
+1	0	5.888500000	4.012700000	3.390000000	-0.0058422942	0.0052776533	0.0007736335
+1	1	4.639200000	3.129300000	3.390000000	0.0000308232	-0.0009444826	0.0007848142
+1	2	3.390000000	4.012700000	3.390000000	0.0066031563	0.0062475189	0.0007919291
+MeanForce:	0.00582443871671
+0	0	6.778453664	3.383349162	3.390000000	-0.0014937529	-0.0058313247	0.0000647162
+0	1	5.888500000	4.642000000	4.280000000	-0.0032096680	-0.0000119214	0.0034924240
+0	2	5.888500000	4.642000000	2.500000000	-0.0033762387	0.0009771188	-0.0049317852
+0	3	4.639200000	2.500000000	2.500000000	-0.0001541429	0.0008805640	-0.0051274707
+0	4	4.639200000	2.500000000	4.280000000	-0.0002691325	0.0009480506	0.0049404054
+0	5	3.390000000	4.642000000	4.280000000	0.0029758611	0.0016610868	0.0053495584
+0	6	3.390000000	4.642000000	2.500000000	0.0032054404	0.0012771128	-0.0044939570
+0	7	2.500000000	3.383300000	3.390000000	0.0001164673	-0.0067586150	0.0002848574
+1	0	5.888500000	4.012700000	3.390000000	-0.0040889998	0.0035396700	0.0013814537
+1	1	4.639200000	3.129300000	3.390000000	0.0012445293	0.0002975214	0.0002093070
+1	2	3.390000000	4.012700000	3.390000000	0.0050496368	0.0030207369	-0.0011695093
+MeanForce:	0.00533764388479
+0	0	6.778453664	3.383349162	3.390000000	-0.0009693659	-0.0059197344	0.0002048772
+0	1	5.888500000	4.642000000	4.280000000	-0.0030608826	0.0021549831	0.0058140628
+0	2	5.888500000	4.642000000	2.500000000	-0.0032439436	0.0008830664	-0.0037987147
+0	3	4.639200000	2.500000000	2.500000000	0.0003126125	0.0018693335	-0.0038579571
+0	4	4.639200000	2.500000000	4.280000000	0.0001710792	0.0012039067	0.0047292742
+0	5	3.390000000	4.642000000	4.280000000	0.0031176544	0.0000232216	0.0037167524
+0	6	3.390000000	4.642000000	2.500000000	0.0031613291	0.0009148391	-0.0047529075
+0	7	2.500000000	3.383300000	3.390000000	-0.0002734512	-0.0076000658	0.0001293191
+1	0	5.888500000	4.012700000	3.390000000	-0.0047067307	0.0016553360	-0.0023188351
+1	1	4.639200000	3.129300000	3.390000000	-0.0011001833	-0.0009967138	-0.0007330355
+1	2	3.390000000	4.012700000	3.390000000	0.0065918820	0.0058118276	0.0008671642
+MeanForce:	0.00558163218673
+0	0	6.778453664	3.383349162	3.390000000	-0.0013521261	-0.0058486487	0.0001380148
+0	1	5.888500000	4.642000000	4.280000000	-0.0031945373	0.0011224816	0.0047382077
+0	2	5.888500000	4.642000000	2.500000000	-0.0032567102	0.0016820463	-0.0052735028
+0	3	4.639200000	2.500000000	2.500000000	0.0000259839	0.0011326949	-0.0051033014
+0	4	4.639200000	2.500000000	4.280000000	0.0001388631	0.0007684547	0.0058464575
+0	5	3.390000000	4.642000000	4.280000000	0.0033186982	0.0006663293	0.0037636706
+0	6	3.390000000	4.642000000	2.500000000	0.0030276578	0.0011971293	-0.0048019663
+0	7	2.500000000	3.383300000	3.390000000	-0.0006063330	-0.0072087876	-0.0002679494
+1	0	5.888500000	4.012700000	3.390000000	-0.0049813617	0.0011279808	0.0004612747
+1	1	4.639200000	3.129300000	3.390000000	0.0008652325	0.0010815005	-0.0008480588
+1	2	3.390000000	4.012700000	3.390000000	0.0060146328	0.0042788187	0.0013471535
+MeanForce:	0.00561224348192
+0	0	6.778453664	3.383349162	3.390000000	0.0007681121	-0.0074454337	0.0001149543
+0	1	5.888500000	4.642000000	4.280000000	-0.0029457768	0.0003820913	0.0043456399
+0	2	5.888500000	4.642000000	2.500000000	-0.0028999391	0.0003428375	-0.0040142544
+0	3	4.639200000	2.500000000	2.500000000	0.0003931503	0.0014137553	-0.0044723185
+0	4	4.639200000	2.500000000	4.280000000	0.0001434782	0.0005437507	0.0055259877
+0	5	3.390000000	4.642000000	4.280000000	0.0029597484	0.0004625684	0.0040558745
+0	6	3.390000000	4.642000000	2.500000000	0.0031928597	-0.0004601373	-0.0029805171
+0	7	2.500000000	3.383300000	3.390000000	-0.0007425415	-0.0080059886	0.0000264723
+1	0	5.888500000	4.012700000	3.390000000	-0.0072843154	0.0060685735	-0.0006917611
+1	1	4.639200000	3.129300000	3.390000000	-0.0005950957	-0.0011249772	-0.0009935593
+1	2	3.390000000	4.012700000	3.390000000	0.0070103197	0.0078229601	-0.0009165182
+MeanForce:	0.00610135076938
+0	0	6.778453664	3.383349162	3.390000000	0.0024496472	-0.0085022242	0.0001501080
+0	1	5.888500000	4.642000000	4.280000000	-0.0031291129	0.0007308702	0.0042667235
+0	2	5.888500000	4.642000000	2.500000000	-0.0034628977	0.0009631028	-0.0046170038
+0	3	4.639200000	2.500000000	2.500000000	-0.0000147544	0.0005531855	-0.0056100877
+0	4	4.639200000	2.500000000	4.280000000	0.0000134895	0.0008948935	0.0052199538
+0	5	3.390000000	4.642000000	4.280000000	0.0032319357	0.0007100805	0.0041646119
+0	6	3.390000000	4.642000000	2.500000000	0.0031783107	0.0010178432	-0.0046756421
+0	7	2.500000000	3.383300000	3.390000000	-0.0001623269	-0.0070831275	-0.0000524242
+1	0	5.888500000	4.012700000	3.390000000	-0.0083364993	0.0052740524	0.0003697003
+1	1	4.639200000	3.129300000	3.390000000	0.0005162733	0.0010576197	0.0001904380
+1	2	3.390000000	4.012700000	3.390000000	0.0057159348	0.0043837039	0.0005936223
+MeanForce:	0.0061287144929
+0	0	6.778453664	3.383349162	3.390000000	-0.0001253162	-0.0067985745	0.0000812803
+0	1	5.888500000	4.642000000	4.280000000	-0.0033421182	0.0008475036	0.0046798845
+0	2	5.888500000	4.642000000	2.500000000	-0.0030945479	0.0014563974	-0.0051651645
+0	3	4.639200000	2.500000000	2.500000000	0.0004705163	0.0001139285	-0.0061078871
+0	4	4.639200000	2.500000000	4.280000000	-0.0003123260	0.0007392926	0.0053024449
+0	5	3.390000000	4.642000000	4.280000000	0.0029434273	-0.0002751915	0.0027655030
+0	6	3.390000000	4.642000000	2.500000000	0.0031079769	0.0021992961	-0.0070793433
+0	7	2.500000000	3.383300000	3.390000000	-0.0000778868	-0.0068420786	-0.0003290151
+1	0	5.888500000	4.012700000	3.390000000	-0.0057922060	0.0031068546	-0.0000447501
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+1	2	3.390000000	4.012700000	3.390000000	0.0066029128	0.0035750692	0.0053009581
+MeanForce:	0.0060913793496
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+0	1	5.888500000	4.642000000	4.280000000	-0.0030358905	0.0012286449	0.0048264502
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+0	3	4.639200000	2.500000000	2.500000000	0.0000068685	-0.0000771700	-0.0064320500
+0	4	4.639200000	2.500000000	4.280000000	-0.0001931613	0.0012460407	0.0040101302
+0	5	3.390000000	4.642000000	4.280000000	0.0031010158	0.0002396041	0.0030621036
+0	6	3.390000000	4.642000000	2.500000000	0.0029722711	0.0007100824	-0.0037581400
+0	7	2.500000000	3.383300000	3.390000000	-0.0000045222	-0.0068218497	-0.0001018718
+1	0	5.888500000	4.012700000	3.390000000	-0.0068698191	0.0028778493	-0.0012455586
+1	1	4.639200000	3.129300000	3.390000000	0.0008761451	0.0013342408	0.0030696293
+1	2	3.390000000	4.012700000	3.390000000	0.0062062129	0.0048190798	0.0006206693
+MeanForce:	0.00574321345307
+0	0	6.778453664	3.383349162	3.390000000	-0.0006040797	-0.0065248786	-0.0000785304
+0	1	5.888500000	4.642000000	4.280000000	-0.0032137006	0.0007982712	0.0042978258
+0	2	5.888500000	4.642000000	2.500000000	-0.0031810397	0.0016641367	-0.0055904216
+0	3	4.639200000	2.500000000	2.500000000	-0.0001892080	0.0008240648	-0.0052016007
+0	4	4.639200000	2.500000000	4.280000000	-0.0002513240	0.0004758725	0.0056772267
+0	5	3.390000000	4.642000000	4.280000000	0.0031309112	0.0013259894	0.0054610503
+0	6	3.390000000	4.642000000	2.500000000	0.0031466000	0.0004576582	-0.0043120121
+0	7	2.500000000	3.383300000	3.390000000	-0.0020178868	-0.0083184943	-0.0000449140
+1	0	5.888500000	4.012700000	3.390000000	-0.0054488837	0.0030392034	0.0013615273
+1	1	4.639200000	3.129300000	3.390000000	0.0002795228	0.0010507257	-0.0005048515
+1	2	3.390000000	4.012700000	3.390000000	0.0083490886	0.0052074510	-0.0010652999
+MeanForce:	0.00612981199865
+0	0	6.778453664	3.383349162	3.390000000	-0.0003177162	-0.0067879780	-0.0002202200
+0	1	5.888500000	4.642000000	4.280000000	-0.0033235100	0.0012369695	0.0051957220
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+0	3	4.639200000	2.500000000	2.500000000	-0.0001398627	0.0006624312	-0.0053518539
+0	4	4.639200000	2.500000000	4.280000000	-0.0001880155	0.0013299299	0.0046279707
+0	5	3.390000000	4.642000000	4.280000000	0.0031616654	0.0002815641	0.0042495859
+0	6	3.390000000	4.642000000	2.500000000	0.0031434781	-0.0004029426	-0.0032147707
+0	7	2.500000000	3.383300000	3.390000000	0.0008292839	-0.0061532368	0.0000154314
+1	0	5.888500000	4.012700000	3.390000000	-0.0063750524	0.0027088291	0.0002606979
+1	1	4.639200000	3.129300000	3.390000000	0.0022187321	0.0005620279	0.0005910333
+1	2	3.390000000	4.012700000	3.390000000	0.0041526927	0.0055262431	-0.0010004865
+MeanForce:	0.00561312169677
+0	0	6.778453664	3.383349162	3.390000000	-0.0000455323	-0.0072287356	-0.0002645227
+0	1	5.888500000	4.642000000	4.280000000	-0.0032943128	0.0012782941	0.0051025031
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+0	5	3.390000000	4.642000000	4.280000000	0.0032918080	0.0000353813	0.0035539571
+0	6	3.390000000	4.642000000	2.500000000	0.0028740838	0.0010827731	-0.0046471469
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+1	1	4.639200000	3.129300000	3.390000000	0.0014792429	0.0013892312	0.0007226201
+1	2	3.390000000	4.012700000	3.390000000	0.0067594650	0.0065051040	0.0006338786
+MeanForce:	0.00624997260967
+0	0	6.778453664	3.383349162	3.390000000	-0.0008126374	-0.0058909247	-0.0001819656
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+0	5	3.390000000	4.642000000	4.280000000	0.0029981839	0.0008809490	0.0049213462
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+0	4	4.639200000	2.500000000	4.280000000	-0.0001012738	-0.0008856940	0.0076062142
+0	5	3.390000000	4.642000000	4.280000000	0.0032396759	0.0004070545	0.0035247645
+0	6	3.390000000	4.642000000	2.500000000	0.0036704981	0.0011071101	-0.0050546801
+0	7	2.500000000	3.383300000	3.390000000	0.0002273964	-0.0068421931	-0.0000445339
+1	0	5.888500000	4.012700000	3.390000000	-0.0064041995	0.0040803210	-0.0000911676
+1	1	4.639200000	3.129300000	3.390000000	0.0000894623	0.0043735301	-0.0037756710
+1	2	3.390000000	4.012700000	3.390000000	0.0054448343	0.0034148507	0.0022713140
+MeanForce:	0.00617061784467
+0	0	6.778453664	3.383349162	3.390000000	-0.0007651131	-0.0065934599	0.0002503815
+0	1	5.888500000	4.642000000	4.280000000	-0.0029798170	0.0007463966	0.0040823373
+0	2	5.888500000	4.642000000	2.500000000	-0.0033387184	0.0000431651	-0.0029700683
+0	3	4.639200000	2.500000000	2.500000000	-0.0001658265	0.0003990092	-0.0060961876
+0	4	4.639200000	2.500000000	4.280000000	-0.0002572553	0.0003919457	0.0060402006
+0	5	3.390000000	4.642000000	4.280000000	0.0030585150	0.0004460978	0.0042674823
+0	6	3.390000000	4.642000000	2.500000000	0.0028179217	0.0003531554	-0.0044645389
+0	7	2.500000000	3.383300000	3.390000000	-0.0001439148	-0.0068033557	-0.0002622698
+1	0	5.888500000	4.012700000	3.390000000	-0.0054302648	0.0048790401	-0.0013270713
+1	1	4.639200000	3.129300000	3.390000000	0.0010625222	0.0008970231	-0.0000284485
+1	2	3.390000000	4.012700000	3.390000000	0.0061419511	0.0052409826	0.0005081827
+MeanForce:	0.00569648043884
+0	0	6.778453664	3.383349162	3.390000000	0.0002278646	-0.0069628835	-0.0002043621
+0	1	5.888500000	4.642000000	4.280000000	-0.0031513852	0.0002344383	0.0032802900
+0	2	5.888500000	4.642000000	2.500000000	-0.0028862895	0.0005511270	-0.0038462957
+0	3	4.639200000	2.500000000	2.500000000	0.0002690839	0.0000427709	-0.0061509580
+0	4	4.639200000	2.500000000	4.280000000	0.0001319849	0.0010403567	0.0046329237
+0	5	3.390000000	4.642000000	4.280000000	0.0032662492	0.0012156287	0.0052855985
+0	6	3.390000000	4.642000000	2.500000000	0.0032066809	0.0011189032	-0.0049168182
+0	7	2.500000000	3.383300000	3.390000000	-0.0000200847	-0.0070027653	0.0000945581
+1	0	5.888500000	4.012700000	3.390000000	-0.0074798372	0.0044290005	0.0006373052
+1	1	4.639200000	3.129300000	3.390000000	0.0006161538	0.0015863905	0.0017583875
+1	2	3.390000000	4.012700000	3.390000000	0.0058195793	0.0037470330	-0.0005706290
+MeanForce:	0.00588094679637
+0	0	6.778453664	3.383349162	3.390000000	0.0000530547	-0.0066683665	0.0001702369
+0	1	5.888500000	4.642000000	4.280000000	-0.0027844498	0.0004349074	0.0043093977
+0	2	5.888500000	4.642000000	2.500000000	-0.0030750180	0.0011913992	-0.0054099865
+0	3	4.639200000	2.500000000	2.500000000	-0.0002760927	0.0005264225	-0.0054573093
+0	4	4.639200000	2.500000000	4.280000000	0.0002622003	0.0010609761	0.0045099862
+0	5	3.390000000	4.642000000	4.280000000	0.0033356265	0.0007666989	0.0045028611
+0	6	3.390000000	4.642000000	2.500000000	0.0030410123	0.0010656063	-0.0049929931
+0	7	2.500000000	3.383300000	3.390000000	0.0001602148	-0.0068246024	-0.0001921334
+1	0	5.888500000	4.012700000	3.390000000	-0.0071600061	0.0035655210	0.0011507232
+1	1	4.639200000	3.129300000	3.390000000	0.0007045179	0.0009328957	0.0010337452
+1	2	3.390000000	4.012700000	3.390000000	0.0057389399	0.0039485419	0.0003754721
+MeanForce:	0.00575738315238
+0	0	6.778453664	3.383349162	3.390000000	-0.0006474199	-0.0064912763	0.0001307625
+0	1	5.888500000	4.642000000	4.280000000	-0.0030214107	0.0006416619	0.0045884676
+0	2	5.888500000	4.642000000	2.500000000	-0.0033984869	0.0006527922	-0.0046155092
+0	3	4.639200000	2.500000000	2.500000000	0.0002752359	0.0009287391	-0.0049641279
+0	4	4.639200000	2.500000000	4.280000000	0.0002427173	0.0006452118	0.0054381830
+0	5	3.390000000	4.642000000	4.280000000	0.0031108428	0.0008759549	0.0045741435
+0	6	3.390000000	4.642000000	2.500000000	0.0029465840	0.0012685083	-0.0050870039
+0	7	2.500000000	3.383300000	3.390000000	0.0008421478	-0.0063713815	-0.0000663817
+1	0	5.888500000	4.012700000	3.390000000	-0.0040414033	0.0048418640	0.0000444781
+1	1	4.639200000	3.129300000	3.390000000	-0.0020326558	-0.0002511314	-0.0005703891
+1	2	3.390000000	4.012700000	3.390000000	0.0057238488	0.0032590571	0.0005273771
+MeanForce:	0.00558608624881
+0	0	6.778453664	3.383349162	3.390000000	-0.0000495581	-0.0070360418	-0.0000773653
+0	1	5.888500000	4.642000000	4.280000000	-0.0029310098	0.0008242302	0.0037836905
+0	2	5.888500000	4.642000000	2.500000000	-0.0031793016	0.0017225714	-0.0054827595
+0	3	4.639200000	2.500000000	2.500000000	-0.0001434749	0.0020050712	-0.0031731964
+0	4	4.639200000	2.500000000	4.280000000	-0.0001099268	0.0000019763	0.0064325191
+0	5	3.390000000	4.642000000	4.280000000	0.0029742883	0.0003170152	0.0037216282
+0	6	3.390000000	4.642000000	2.500000000	0.0034022801	0.0009047883	-0.0047379144
+0	7	2.500000000	3.383300000	3.390000000	0.0006525265	-0.0062145206	0.0001426573
+1	0	5.888500000	4.012700000	3.390000000	-0.0065708655	0.0033538733	0.0022081873
+1	1	4.639200000	3.129300000	3.390000000	0.0019606917	-0.0004050430	-0.0040671903
+1	2	3.390000000	4.012700000	3.390000000	0.0039943499	0.0045260796	0.0012497436
+MeanForce:	0.00581609523212
+0	0	6.778453664	3.383349162	3.390000000	-0.0000935975	-0.0067993642	-0.0004523381
+0	1	5.888500000	4.642000000	4.280000000	-0.0031887873	-0.0006898338	0.0017365034
+0	2	5.888500000	4.642000000	2.500000000	-0.0031160950	0.0019243605	-0.0062665493
+0	3	4.639200000	2.500000000	2.500000000	-0.0000566921	0.0005936351	-0.0054099865
+0	4	4.639200000	2.500000000	4.280000000	0.0002533135	0.0010232638	0.0050334309
+0	5	3.390000000	4.642000000	4.280000000	0.0032800398	0.0001907556	0.0035238344
+0	6	3.390000000	4.642000000	2.500000000	0.0029479810	0.0006512760	-0.0042187912
+0	7	2.500000000	3.383300000	3.390000000	0.0002455206	-0.0069689349	-0.0001592821
+1	0	5.888500000	4.012700000	3.390000000	-0.0051950995	0.0048565900	0.0054739038
+1	1	4.639200000	3.129300000	3.390000000	-0.0017787326	0.0005827585	-0.0000071915
+1	2	3.390000000	4.012700000	3.390000000	0.0067021493	0.0046354933	0.0007464663
+MeanForce:	0.00585133413505
+0	0	6.778453664	3.383349162	3.390000000	-0.0002147090	-0.0068414778	-0.0001152219
+0	1	5.888500000	4.642000000	4.280000000	-0.0032573417	0.0008807956	0.0047228790
+0	2	5.888500000	4.642000000	2.500000000	-0.0029564873	0.0004769880	-0.0040463302
+0	3	4.639200000	2.500000000	2.500000000	-0.0002224041	0.0003985482	-0.0061029104
+0	4	4.639200000	2.500000000	4.280000000	-0.0001469505	0.0017853555	0.0037357383
+0	5	3.390000000	4.642000000	4.280000000	0.0033390382	0.0004473792	0.0041321200
+0	6	3.390000000	4.642000000	2.500000000	0.0034093153	0.0016446534	-0.0056425578
+0	7	2.500000000	3.383300000	3.390000000	0.0006101670	-0.0065717914	0.0001653115
+1	0	5.888500000	4.012700000	3.390000000	-0.0051927755	0.0049473485	-0.0008098395
+1	1	4.639200000	3.129300000	3.390000000	0.0002428614	-0.0005824054	0.0028395278
+1	2	3.390000000	4.012700000	3.390000000	0.0043892863	0.0034146062	0.0011212832
+MeanForce:	0.00567954476639
+0	0	6.778453664	3.383349162	3.390000000	-0.0002564821	-0.0067642642	-0.0002087315
+0	1	5.888500000	4.642000000	4.280000000	-0.0036627966	0.0003425777	0.0040449991
+0	2	5.888500000	4.642000000	2.500000000	-0.0031189711	-0.0000077794	-0.0034261749
+0	3	4.639200000	2.500000000	2.500000000	-0.0001483942	0.0011545170	-0.0048540524
+0	4	4.639200000	2.500000000	4.280000000	0.0000566231	0.0001485208	0.0058976204
+0	5	3.390000000	4.642000000	4.280000000	0.0029781960	0.0005501271	0.0041242526
+0	6	3.390000000	4.642000000	2.500000000	0.0029301421	0.0009893613	-0.0045903054
+0	7	2.500000000	3.383300000	3.390000000	0.0000778159	-0.0066605865	0.0000389874
+1	0	5.888500000	4.012700000	3.390000000	-0.0048799167	0.0053740564	-0.0007062652
+1	1	4.639200000	3.129300000	3.390000000	-0.0006497120	0.0011071204	-0.0004805274
+1	2	3.390000000	4.012700000	3.390000000	0.0066734957	0.0037663493	0.0001601974
+MeanForce:	0.00558238318268
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment16/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	95.48	2.30	0.62	0.00	0.04	0.00	0.57	0.56	0.56	0.00	0.02	1.68	0.00	0.02	0.02	1.58	0.00	1.58	1.58	0.00	0.00	0.00	0.00	0.00	
+Wall	119.91	5.04	1.25	0.00	0.07	0.01	1.17	1.14	1.14	0.00	0.03	3.78	0.00	0.05	0.03	3.51	0.00	3.49	3.49	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-117.6119094039
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,673 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389953664	4.642000000	2.500000000	0.0031416095	0.0008887675	-0.0044892832
+0	1	3.389953664	4.642000000	4.280000000	0.0031416095	0.0008887675	0.0044892832
+0	2	2.500000000	3.383349162	3.390000000	0.0001212931	-0.0068430064	-0.0000000000
+0	3	4.639253664	2.500000000	4.280000000	0.0000009156	0.0007135508	0.0053769636
+0	4	4.639253664	2.500000000	2.500000000	0.0000009156	0.0007135508	-0.0053769636
+0	5	5.888457664	4.642000000	2.500000000	-0.0031443394	0.0008890936	-0.0044894434
+0	6	5.888457664	4.642000000	4.280000000	-0.0031443394	0.0008890936	0.0044894434
+0	7	6.778457664	3.383300000	3.390000000	-0.0000902233	-0.0068739500	-0.0000000000
+1	0	3.389953664	4.012700000	3.390000000	0.0058035223	0.0040143213	-0.0000000000
+1	1	4.639253664	3.129300000	3.390000000	0.0000338030	0.0006975015	-0.0000000000
+1	2	5.888457664	4.012700000	3.390000000	-0.0058647664	0.0040223098	-0.0000000000
+MeanForce:	0.00560369673798
+0	0	3.389953664	4.642000000	2.500000000	0.0031416160	0.0008887655	-0.0044892820
+0	1	3.389953664	4.642000000	4.280000000	0.0031416160	0.0008887655	0.0044892820
+0	2	2.500000000	3.383349162	3.390000000	0.0001213108	-0.0068430012	-0.0000000000
+0	3	4.639253664	2.500000000	4.280000000	0.0000009156	0.0007135567	0.0053769609
+0	4	4.639253664	2.500000000	2.500000000	0.0000009156	0.0007135567	-0.0053769609
+0	5	5.888457664	4.642000000	2.500000000	-0.0031443459	0.0008890916	-0.0044894422
+0	6	5.888457664	4.642000000	4.280000000	-0.0031443459	0.0008890916	0.0044894422
+0	7	6.778457664	3.383300000	3.390000000	-0.0000902411	-0.0068739447	0.0000000000
+1	0	3.389953664	4.012700000	3.390000000	0.0058036040	0.0040143131	-0.0000000000
+1	1	4.639253664	3.129300000	3.390000000	0.0000338031	0.0006975035	-0.0000000000
+1	2	5.888457664	4.012700000	3.390000000	-0.0058648482	0.0040223016	-0.0000000000
+MeanForce:	0.00560370793394
+0	0	3.389953664	4.642000000	2.500000000	0.0030496704	0.0011598213	-0.0054379156
+0	1	3.389953664	4.642000000	4.280000000	0.0034461414	0.0014753138	0.0055972634
+0	2	2.500000000	3.383349162	3.390000000	-0.0000417739	-0.0071478574	-0.0003604425
+0	3	4.639253664	2.500000000	4.280000000	0.0004503431	0.0008935391	0.0051940890
+0	4	4.639253664	2.500000000	2.500000000	0.0000302373	0.0007312552	-0.0054494569
+0	5	5.888457664	4.642000000	2.500000000	-0.0031711121	0.0010231870	-0.0046137062
+0	6	5.888457664	4.642000000	4.280000000	-0.0029707053	0.0005479372	0.0039009286
+0	7	6.778457664	3.383300000	3.390000000	0.0000805001	-0.0069634901	0.0000683379
+1	0	3.389953664	4.012700000	3.390000000	0.0055011446	0.0038291761	0.0000154944
+1	1	4.639253664	3.129300000	3.390000000	-0.0000488702	0.0002592212	0.0002277778
+1	2	5.888457664	4.012700000	3.390000000	-0.0063255753	0.0041918968	0.0008576301
+MeanForce:	0.00575459055318
+0	0	3.389953664	4.642000000	2.500000000	0.0033529568	0.0012569562	-0.0054254306
+0	1	3.389953664	4.642000000	4.280000000	0.0033698495	-0.0003115769	0.0028160514
+0	2	2.500000000	3.383349162	3.390000000	0.0008654578	-0.0065738216	-0.0002024080
+0	3	4.639253664	2.500000000	4.280000000	-0.0001044686	0.0011325140	0.0044633231
+0	4	4.639253664	2.500000000	2.500000000	0.0001144760	-0.0002143304	-0.0063341380
+0	5	5.888457664	4.642000000	2.500000000	-0.0033944458	0.0017631055	-0.0056966181
+0	6	5.888457664	4.642000000	4.280000000	-0.0034236803	0.0012232172	0.0050668700
+0	7	6.778457664	3.383300000	3.390000000	0.0002717995	-0.0074305436	0.0000600657
+1	0	3.389953664	4.012700000	3.390000000	0.0040553110	0.0047015525	0.0030363237
+1	1	4.639253664	3.129300000	3.390000000	0.0009008289	0.0015847603	0.0017663070
+1	2	5.888457664	4.012700000	3.390000000	-0.0060080849	0.0028681667	0.0004496539
+MeanForce:	0.00592162025572
+0	0	3.389953664	4.642000000	2.500000000	0.0032748585	0.0005750934	-0.0042660425
+0	1	3.389953664	4.642000000	4.280000000	0.0029833463	0.0000915002	0.0033074627
+0	2	2.500000000	3.383349162	3.390000000	0.0011586759	-0.0064635434	0.0000175629
+0	3	4.639253664	2.500000000	4.280000000	0.0001043336	0.0010842948	0.0052937112
+0	4	4.639253664	2.500000000	2.500000000	-0.0001806863	0.0011596465	-0.0047372143
+0	5	5.888457664	4.642000000	2.500000000	-0.0030553108	0.0011524578	-0.0048087387
+0	6	5.888457664	4.642000000	4.280000000	-0.0027698180	0.0007593391	0.0043067490
+0	7	6.778457664	3.383300000	3.390000000	-0.0002887840	-0.0067361023	0.0001904124
+1	0	3.389953664	4.012700000	3.390000000	0.0036423910	0.0061223734	0.0012125492
+1	1	4.639253664	3.129300000	3.390000000	0.0011032965	-0.0021961895	-0.0011680932
+1	2	5.888457664	4.012700000	3.390000000	-0.0059723027	0.0044511300	0.0006516411
+MeanForce:	0.00562493638564
+0	0	3.389953664	4.642000000	2.500000000	0.0029656805	0.0005762674	-0.0043173291
+0	1	3.389953664	4.642000000	4.280000000	0.0029485748	0.0007362066	0.0046142142
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+1	1	4.639253664	3.129300000	3.390000000	-0.0002917599	0.0004040466	0.0007611036
+1	2	5.888457664	4.012700000	3.390000000	-0.0061511399	0.0018649273	0.0014682192
+MeanForce:	0.00590853669137
+0	0	3.389953664	4.642000000	2.500000000	0.0032699856	0.0001488478	-0.0037131605
+0	1	3.389953664	4.642000000	4.280000000	0.0032453605	0.0004901287	0.0044706408
+0	2	2.500000000	3.383349162	3.390000000	-0.0000902863	-0.0069084959	0.0001521382
+0	3	4.639253664	2.500000000	4.280000000	-0.0001043632	0.0003121755	0.0061398953
+0	4	4.639253664	2.500000000	2.500000000	-0.0000173631	0.0010296054	-0.0051053076
+0	5	5.888457664	4.642000000	2.500000000	-0.0031197061	0.0013151436	-0.0051192749
+0	6	5.888457664	4.642000000	4.280000000	-0.0032949259	0.0016969070	0.0054951742
+0	7	6.778457664	3.383300000	3.390000000	-0.0017258280	-0.0059346080	-0.0001899006
+1	0	3.389953664	4.012700000	3.390000000	0.0040196369	0.0061703143	-0.0009735850
+1	1	4.639253664	3.129300000	3.390000000	0.0029115445	0.0005011193	-0.0009488255
+1	2	5.888457664	4.012700000	3.390000000	-0.0050940551	0.0011788623	-0.0002077943
+MeanForce:	0.00577061580486
+0	0	3.389953664	4.642000000	2.500000000	0.0031311586	0.0012789844	-0.0051931131
+0	1	3.389953664	4.642000000	4.280000000	0.0033127730	0.0007270361	0.0040572967
+0	2	2.500000000	3.383349162	3.390000000	0.0011710418	-0.0059129321	-0.0002921932
+0	3	4.639253664	2.500000000	4.280000000	-0.0002695446	0.0006659251	0.0055779045
+0	4	4.639253664	2.500000000	2.500000000	0.0000021345	0.0008294126	-0.0055084883
+0	5	5.888457664	4.642000000	2.500000000	-0.0032451950	0.0007081292	-0.0039387322
+0	6	5.888457664	4.642000000	4.280000000	-0.0036111677	0.0003605716	0.0034973613
+0	7	6.778457664	3.383300000	3.390000000	-0.0008966606	-0.0066074318	-0.0001364494
+1	0	3.389953664	4.012700000	3.390000000	0.0035475254	0.0030277290	0.0015466920
+1	1	4.639253664	3.129300000	3.390000000	0.0001436891	-0.0000992747	0.0001074050
+1	2	5.888457664	4.012700000	3.390000000	-0.0032857544	0.0050218506	0.0002823169
+MeanForce:	0.00515485492161
+0	0	3.389953664	4.642000000	2.500000000	0.0030154598	0.0003549126	-0.0040240974
+0	1	3.389953664	4.642000000	4.280000000	0.0033296070	0.0001520829	0.0042781226
+0	2	2.500000000	3.383349162	3.390000000	0.0004771110	-0.0065553560	0.0000912534
+0	3	4.639253664	2.500000000	4.280000000	0.0002617941	0.0009235616	0.0049557827
+0	4	4.639253664	2.500000000	2.500000000	-0.0002118952	0.0004749952	-0.0057195146
+0	5	5.888457664	4.642000000	2.500000000	-0.0030079060	0.0002642460	-0.0039441885
+0	6	5.888457664	4.642000000	4.280000000	-0.0030515466	0.0009513341	0.0046549628
+0	7	6.778457664	3.383300000	3.390000000	0.0003118768	-0.0070378159	-0.0001150923
+1	0	3.389953664	4.012700000	3.390000000	0.0055875286	0.0048189740	-0.0008395277
+1	1	4.639253664	3.129300000	3.390000000	0.0000119022	0.0010385676	0.0010866763
+1	2	5.888457664	4.012700000	3.390000000	-0.0067239317	0.0046144980	-0.0004243772
+MeanForce:	0.00568943656568
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment17/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	94.88	2.18	0.61	0.00	0.04	0.01	0.57	0.56	0.56	0.00	0.01	1.56	0.00	0.01	0.01	1.48	0.00	1.47	1.47	0.00	0.00	0.01	0.00	0.00	
+Wall	107.14	2.48	0.69	0.00	0.11	0.01	0.57	0.56	0.56	0.00	0.01	1.79	0.01	0.01	0.01	1.60	0.00	1.59	1.59	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-156.4302137683
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,1111 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	5.888453664	2.500000000	4.280000000	0.0007862414	0.0005421999	0.0048842976
+0	1	5.888453664	2.500000000	2.500000000	0.0007862414	0.0005421999	-0.0048842976
+0	2	4.639253664	4.642000000	4.280000000	-0.0007854609	-0.0005412607	0.0048843028
+0	3	4.639253664	4.642000000	2.500000000	-0.0007854609	-0.0005412607	-0.0048843028
+0	4	7.137653664	4.642000000	2.500000000	-0.0032596590	0.0009645013	-0.0045270200
+0	5	7.137653664	4.642000000	4.280000000	-0.0032596590	0.0009645013	0.0045270200
+0	6	8.027631075	3.383382746	3.390000000	-0.0003454485	-0.0069737708	-0.0000000000
+0	7	3.389953664	2.500000000	2.500000000	0.0032598104	-0.0009659919	-0.0045268027
+0	8	3.389953664	2.500000000	4.280000000	0.0032598104	-0.0009659919	0.0045268027
+0	9	2.500000000	3.758650838	3.390000000	0.0003428082	0.0069731515	-0.0000000000
+1	0	5.888453664	3.129300000	3.390000000	-0.0032993022	-0.0058308019	-0.0000000000
+1	1	4.639253664	4.012700000	3.390000000	0.0033394088	0.0058501766	-0.0000000000
+1	2	7.137653664	4.012700000	3.390000000	-0.0070187450	0.0044743160	-0.0000000000
+1	3	3.389953664	3.129300000	3.390000000	0.0069794150	-0.0044919685	-0.0000000000
+MeanForce:	0.00618394440737
+0	0	5.888453664	2.500000000	4.280000000	0.0007862335	0.0005422065	0.0048842942
+0	1	5.888453664	2.500000000	2.500000000	0.0007862335	0.0005422065	-0.0048842942
+0	2	4.639253664	4.642000000	4.280000000	-0.0007854529	-0.0005412673	0.0048842993
+0	3	4.639253664	4.642000000	2.500000000	-0.0007854529	-0.0005412673	-0.0048842993
+0	4	7.137653664	4.642000000	2.500000000	-0.0032596698	0.0009644951	-0.0045270179
+0	5	7.137653664	4.642000000	4.280000000	-0.0032596698	0.0009644951	0.0045270179
+0	6	8.027631075	3.383382746	3.390000000	-0.0003454657	-0.0069737656	-0.0000000000
+0	7	3.389953664	2.500000000	2.500000000	0.0032598212	-0.0009659857	-0.0045268006
+0	8	3.389953664	2.500000000	4.280000000	0.0032598212	-0.0009659857	0.0045268006
+0	9	2.500000000	3.758650838	3.390000000	0.0003428253	0.0069731463	-0.0000000000
+1	0	5.888453664	3.129300000	3.390000000	-0.0032993685	-0.0058307922	-0.0000000000
+1	1	4.639253664	4.012700000	3.390000000	0.0033394751	0.0058501670	-0.0000000000
+1	2	7.137653664	4.012700000	3.390000000	-0.0070187994	0.0044743122	-0.0000000000
+1	3	3.389953664	3.129300000	3.390000000	0.0069794692	-0.0044919649	-0.0000000000
+MeanForce:	0.00618395338863
+0	0	5.888453664	2.500000000	4.280000000	0.0007402262	0.0002759294	0.0057067153
+0	1	5.888453664	2.500000000	2.500000000	0.0005869407	0.0005068278	-0.0053622478
+0	2	4.639253664	4.642000000	4.280000000	-0.0006686220	-0.0003153941	0.0049443981
+0	3	4.639253664	4.642000000	2.500000000	-0.0003777038	-0.0002142376	-0.0051076790
+0	4	7.137653664	4.642000000	2.500000000	-0.0032953060	0.0006120714	-0.0040540061
+0	5	7.137653664	4.642000000	4.280000000	-0.0032971110	0.0004278418	0.0037713124
+0	6	8.027631075	3.383382746	3.390000000	0.0003841666	-0.0074553036	-0.0000020929
+0	7	3.389953664	2.500000000	2.500000000	0.0033546126	-0.0002915048	-0.0042047961
+0	8	3.389953664	2.500000000	4.280000000	0.0034740442	-0.0006568162	0.0042509978
+0	9	2.500000000	3.758650838	3.390000000	0.0007770957	0.0070262231	-0.0002864085
+1	0	5.888453664	3.129300000	3.390000000	-0.0035089822	-0.0051912575	-0.0004728405
+1	1	4.639253664	4.012700000	3.390000000	0.0033506914	0.0054226856	0.0000028484
+1	2	7.137653664	4.012700000	3.390000000	-0.0073950277	0.0059082938	0.0003539016
+1	3	3.389953664	3.129300000	3.390000000	0.0058749752	-0.0060553590	0.0004598971
+MeanForce:	0.00625915184521
+0	0	5.888453664	2.500000000	4.280000000	0.0007839546	0.0003246667	0.0051492366
+0	1	5.888453664	2.500000000	2.500000000	0.0009162032	0.0023669886	-0.0028170248
+0	2	4.639253664	4.642000000	4.280000000	-0.0005818134	-0.0005456542	0.0048826562
+0	3	4.639253664	4.642000000	2.500000000	-0.0007519275	-0.0005215113	-0.0048608911
+0	4	7.137653664	4.642000000	2.500000000	-0.0031454669	0.0010692639	-0.0044337172
+0	5	7.137653664	4.642000000	4.280000000	-0.0032055770	0.0012048373	0.0048294542
+0	6	8.027631075	3.383382746	3.390000000	0.0000494441	-0.0073671146	0.0000828324
+0	7	3.389953664	2.500000000	2.500000000	0.0034100523	-0.0010004724	-0.0045829913
+0	8	3.389953664	2.500000000	4.280000000	0.0032796404	-0.0009324866	0.0044941630
+0	9	2.500000000	3.758650838	3.390000000	0.0002092605	0.0071355403	0.0000676381
+1	0	5.888453664	3.129300000	3.390000000	-0.0031432455	-0.0074665670	-0.0017937991
+1	1	4.639253664	4.012700000	3.390000000	0.0030149416	0.0058388567	-0.0002569081
+1	2	7.137653664	4.012700000	3.390000000	-0.0077706597	0.0045368995	-0.0007966552
+1	3	3.389953664	3.129300000	3.390000000	0.0069351932	-0.0046432469	0.0000360064
+MeanForce:	0.00632609671597
+0	0	5.888453664	2.500000000	4.280000000	0.0008640644	0.0002414706	0.0051724112
+0	1	5.888453664	2.500000000	2.500000000	0.0007916312	0.0001172778	-0.0053284416
+0	2	4.639253664	4.642000000	4.280000000	-0.0004180059	-0.0009183973	0.0044051144
+0	3	4.639253664	4.642000000	2.500000000	-0.0006647258	-0.0000771525	-0.0053977660
+0	4	7.137653664	4.642000000	2.500000000	-0.0032666528	0.0005790679	-0.0042570263
+0	5	7.137653664	4.642000000	4.280000000	-0.0036349539	0.0006175422	0.0038237549
+0	6	8.027631075	3.383382746	3.390000000	-0.0000253405	-0.0074620945	-0.0004396867
+0	7	3.389953664	2.500000000	2.500000000	0.0032593694	-0.0004498344	-0.0034933297
+0	8	3.389953664	2.500000000	4.280000000	0.0033576975	-0.0013929490	0.0049293802
+0	9	2.500000000	3.758650838	3.390000000	-0.0004498189	0.0078997070	0.0000092131
+1	0	5.888453664	3.129300000	3.390000000	-0.0035482271	-0.0048922893	0.0002485434
+1	1	4.639253664	4.012700000	3.390000000	0.0017897855	0.0052246300	0.0009211784
+1	2	7.137653664	4.012700000	3.390000000	-0.0066819113	0.0056810373	0.0009504315
+1	3	3.389953664	3.129300000	3.390000000	0.0086270882	-0.0051680159	-0.0015437767
+MeanForce:	0.0063043012558
+0	0	5.888453664	2.500000000	4.280000000	0.0006826987	0.0001247244	0.0056475233
+0	1	5.888453664	2.500000000	2.500000000	0.0007006105	0.0003564156	-0.0052253591
+0	2	4.639253664	4.642000000	4.280000000	-0.0006670031	-0.0010593228	0.0046756219
+0	3	4.639253664	4.642000000	2.500000000	-0.0007152600	-0.0009162711	-0.0051405056
+0	4	7.137653664	4.642000000	2.500000000	-0.0031108908	0.0013025576	-0.0049468671
+0	5	7.137653664	4.642000000	4.280000000	-0.0032400895	0.0013633016	0.0047750801
+0	6	8.027631075	3.383382746	3.390000000	-0.0012017425	-0.0062546447	-0.0001565584
+0	7	3.389953664	2.500000000	2.500000000	0.0029726537	-0.0007547207	-0.0040579113
+0	8	3.389953664	2.500000000	4.280000000	0.0031260857	-0.0008787738	0.0044179131
+0	9	2.500000000	3.758650838	3.390000000	-0.0000692266	0.0069955507	0.0000432201
+1	0	5.888453664	3.129300000	3.390000000	-0.0032783146	-0.0047434749	-0.0006335033
+1	1	4.639253664	4.012700000	3.390000000	0.0034189289	0.0064175060	0.0008183304
+1	2	7.137653664	4.012700000	3.390000000	-0.0065131207	0.0028961882	0.0004113775
+1	3	3.389953664	3.129300000	3.390000000	0.0078946702	-0.0048490362	-0.0006283618
+MeanForce:	0.00617728566429
+0	0	5.888453664	2.500000000	4.280000000	0.0010547519	0.0005127022	0.0046187924
+0	1	5.888453664	2.500000000	2.500000000	0.0005580934	0.0006961551	-0.0043138919
+0	2	4.639253664	4.642000000	4.280000000	-0.0008176998	-0.0010144888	0.0044249586
+0	3	4.639253664	4.642000000	2.500000000	-0.0008089047	-0.0006017705	-0.0048173337
+0	4	7.137653664	4.642000000	2.500000000	-0.0033063545	0.0014688007	-0.0047890110
+0	5	7.137653664	4.642000000	4.280000000	-0.0031578355	-0.0000327137	0.0025389008
+0	6	8.027631075	3.383382746	3.390000000	-0.0010091253	-0.0063606563	0.0000031285
+0	7	3.389953664	2.500000000	2.500000000	0.0030899321	-0.0013731005	-0.0051264996
+0	8	3.389953664	2.500000000	4.280000000	0.0031027197	-0.0010943268	0.0044126061
+0	9	2.500000000	3.758650838	3.390000000	-0.0007746811	0.0076724644	-0.0001715531
+1	0	5.888453664	3.129300000	3.390000000	-0.0041592268	-0.0059683743	-0.0003829269
+1	1	4.639253664	4.012700000	3.390000000	0.0033211064	0.0060958068	-0.0000085713
+1	2	7.137653664	4.012700000	3.390000000	-0.0059743954	0.0045360763	0.0025418534
+1	3	3.389953664	3.129300000	3.390000000	0.0088816198	-0.0045365747	0.0010695478
+MeanForce:	0.00619536711926
+0	0	5.888453664	2.500000000	4.280000000	0.0007135115	0.0001558380	0.0052761624
+0	1	5.888453664	2.500000000	2.500000000	0.0009740973	0.0004219023	-0.0048140962
+0	2	4.639253664	4.642000000	4.280000000	-0.0007538775	-0.0000802493	0.0052757176
+0	3	4.639253664	4.642000000	2.500000000	-0.0010792106	-0.0009442080	-0.0043869895
+0	4	7.137653664	4.642000000	2.500000000	-0.0032056612	0.0003773445	-0.0034359185
+0	5	7.137653664	4.642000000	4.280000000	-0.0032705265	0.0002459994	0.0034245980
+0	6	8.027631075	3.383382746	3.390000000	0.0000070419	-0.0073184659	0.0000642950
+0	7	3.389953664	2.500000000	2.500000000	0.0031552580	-0.0010483094	-0.0046386940
+0	8	3.389953664	2.500000000	4.280000000	0.0033505249	-0.0007084924	0.0042485814
+0	9	2.500000000	3.758650838	3.390000000	0.0009824150	0.0065338986	-0.0000310469
+1	0	5.888453664	3.129300000	3.390000000	-0.0031603871	-0.0050680358	-0.0004426614
+1	1	4.639253664	4.012700000	3.390000000	0.0037857814	0.0057122410	-0.0004543948
+1	2	7.137653664	4.012700000	3.390000000	-0.0077918633	0.0059032335	-0.0001889539
+1	3	3.389953664	3.129300000	3.390000000	0.0062928962	-0.0041826964	0.0001034007
+MeanForce:	0.00606708114021
+0	0	5.888453664	2.500000000	4.280000000	0.0007235039	0.0004435249	0.0051370581
+0	1	5.888453664	2.500000000	2.500000000	0.0008665875	0.0011003745	-0.0040713213
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+0	2	4.639253664	4.642000000	4.280000000	-0.0007104737	-0.0001945316	0.0056031608
+0	3	4.639253664	4.642000000	2.500000000	-0.0008077080	-0.0015041334	-0.0031150170
+0	4	7.137653664	4.642000000	2.500000000	-0.0031611100	0.0010376475	-0.0048101148
+0	5	7.137653664	4.642000000	4.280000000	-0.0030835163	0.0003770447	0.0037864433
+0	6	8.027631075	3.383382746	3.390000000	0.0006465210	-0.0073956811	-0.0000036980
+0	7	3.389953664	2.500000000	2.500000000	0.0033135479	0.0000069851	-0.0033728018
+0	8	3.389953664	2.500000000	4.280000000	0.0030133393	-0.0014313201	0.0053062793
+0	9	2.500000000	3.758650838	3.390000000	0.0004899810	0.0065573393	0.0001186852
+1	0	5.888453664	3.129300000	3.390000000	-0.0036082006	-0.0058019496	0.0001037579
+1	1	4.639253664	4.012700000	3.390000000	0.0023618521	0.0060595592	-0.0033088633
+1	2	7.137653664	4.012700000	3.390000000	-0.0078370900	0.0056139212	0.0010677167
+1	3	3.389953664	3.129300000	3.390000000	0.0076824234	-0.0040114472	-0.0017223045
+MeanForce:	0.00628957653468
+0	0	5.888453664	2.500000000	4.280000000	0.0006271743	0.0011963354	0.0040460782
+0	1	5.888453664	2.500000000	2.500000000	0.0007100951	0.0006802481	-0.0043968510
+0	2	4.639253664	4.642000000	4.280000000	-0.0006144770	-0.0004695946	0.0046951069
+0	3	4.639253664	4.642000000	2.500000000	-0.0005228195	-0.0001847812	-0.0054043567
+0	4	7.137653664	4.642000000	2.500000000	-0.0031487790	0.0010488875	-0.0042674720
+0	5	7.137653664	4.642000000	4.280000000	-0.0030738612	0.0011890176	0.0044246449
+0	6	8.027631075	3.383382746	3.390000000	0.0003157740	-0.0074929998	0.0000290603
+0	7	3.389953664	2.500000000	2.500000000	0.0033395688	-0.0004136485	-0.0041824319
+0	8	3.389953664	2.500000000	4.280000000	0.0032051831	-0.0004979807	0.0045969289
+0	9	2.500000000	3.758650838	3.390000000	-0.0010003423	0.0079059022	0.0002204403
+1	0	5.888453664	3.129300000	3.390000000	-0.0012343474	-0.0066872814	-0.0000966987
+1	1	4.639253664	4.012700000	3.390000000	0.0018208310	0.0058258556	0.0011722054
+1	2	7.137653664	4.012700000	3.390000000	-0.0090697236	0.0042573252	-0.0000509640
+1	3	3.389953664	3.129300000	3.390000000	0.0086457236	-0.0063572853	-0.0007856906
+MeanForce:	0.00643908425218
+0	0	5.888453664	2.500000000	4.280000000	0.0003581587	0.0003763016	0.0048413433
+0	1	5.888453664	2.500000000	2.500000000	0.0007518374	0.0001932640	-0.0050656728
+0	2	4.639253664	4.642000000	4.280000000	-0.0004157088	-0.0009755060	0.0038362196
+0	3	4.639253664	4.642000000	2.500000000	-0.0007416386	-0.0009074936	-0.0042266875
+0	4	7.137653664	4.642000000	2.500000000	-0.0033383842	0.0013530444	-0.0050667711
+0	5	7.137653664	4.642000000	4.280000000	-0.0031059112	0.0006823861	0.0041352426
+0	6	8.027631075	3.383382746	3.390000000	-0.0002599373	-0.0071983111	0.0001052999
+0	7	3.389953664	2.500000000	2.500000000	0.0031392012	-0.0007463047	-0.0040786107
+0	8	3.389953664	2.500000000	4.280000000	0.0033286301	-0.0009411542	0.0046030110
+0	9	2.500000000	3.758650838	3.390000000	0.0005406481	0.0070632804	0.0000193568
+1	0	5.888453664	3.129300000	3.390000000	-0.0027774084	-0.0059599553	0.0001198438
+1	1	4.639253664	4.012700000	3.390000000	0.0029072188	0.0073538878	0.0008923238
+1	2	7.137653664	4.012700000	3.390000000	-0.0070922188	0.0050616623	0.0007900270
+1	3	3.389953664	3.129300000	3.390000000	0.0067055128	-0.0053551016	-0.0009049258
+MeanForce:	0.00621085849843
+0	0	5.888453664	2.500000000	4.280000000	0.0011906451	0.0003779025	0.0052294810
+0	1	5.888453664	2.500000000	2.500000000	0.0013218937	0.0008803401	-0.0041832722
+0	2	4.639253664	4.642000000	4.280000000	-0.0008112190	-0.0007431294	0.0045012764
+0	3	4.639253664	4.642000000	2.500000000	-0.0008649173	0.0001400336	-0.0059840222
+0	4	7.137653664	4.642000000	2.500000000	-0.0035421862	0.0015155911	-0.0051644655
+0	5	7.137653664	4.642000000	4.280000000	-0.0033666852	0.0011238446	0.0045883196
+0	6	8.027631075	3.383382746	3.390000000	-0.0003515109	-0.0067341736	0.0000868612
+0	7	3.389953664	2.500000000	2.500000000	0.0033077853	-0.0010771872	-0.0045929456
+0	8	3.389953664	2.500000000	4.280000000	0.0032462445	-0.0013433875	0.0051242939
+0	9	2.500000000	3.758650838	3.390000000	0.0006493550	0.0066563882	0.0001147023
+1	0	5.888453664	3.129300000	3.390000000	-0.0070198832	-0.0060935496	-0.0014378042
+1	1	4.639253664	4.012700000	3.390000000	0.0048414772	0.0052704968	0.0018731838
+1	2	7.137653664	4.012700000	3.390000000	-0.0051534666	0.0039628578	0.0006362147
+1	3	3.389953664	3.129300000	3.390000000	0.0065524676	-0.0039360275	-0.0007918232
+MeanForce:	0.00637179986529
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment18/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	292.03	5.48	1.48	0.00	0.08	0.01	1.40	1.37	1.37	0.00	0.02	4.00	0.00	0.02	0.01	3.89	0.00	3.87	3.87	0.00	0.00	0.00	0.00	0.00	
+Wall	299.65	5.95	1.66	0.00	0.08	0.01	1.57	1.55	1.55	0.00	0.02	4.29	0.00	0.02	0.02	4.06	0.00	4.04	4.04	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-156.4302137866
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,1111 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	4.639177412	2.500000000	4.280000000	-0.0007862409	0.0005422000	0.0048842988
+0	1	4.639177412	2.500000000	2.500000000	-0.0007862409	0.0005422000	-0.0048842988
+0	2	3.389977412	4.642000000	4.280000000	0.0032596594	0.0009645012	0.0045270203
+0	3	3.389977412	4.642000000	2.500000000	0.0032596594	0.0009645012	-0.0045270203
+0	4	2.500000000	3.383382746	3.390000000	0.0003454462	-0.0069737694	0.0000000000
+0	5	5.888377412	4.642000000	2.500000000	0.0007854656	-0.0005412637	-0.0048843043
+0	6	5.888377412	4.642000000	4.280000000	0.0007854656	-0.0005412637	0.0048843043
+0	7	7.137677412	2.500000000	4.280000000	-0.0032597630	-0.0009659578	0.0045268070
+0	8	7.137677412	2.500000000	2.500000000	-0.0032597630	-0.0009659578	-0.0045268070
+0	9	8.027632025	3.758649494	3.390000000	-0.0003426880	0.0069729888	0.0000000000
+1	0	4.639177412	3.129300000	3.390000000	0.0032992861	-0.0058307821	-0.0000000000
+1	1	3.389977412	4.012700000	3.390000000	0.0070187394	0.0044743103	-0.0000000000
+1	2	5.888377412	4.012700000	3.390000000	-0.0033395188	0.0058501014	-0.0000000000
+1	3	7.137677412	3.129300000	3.390000000	-0.0069795072	-0.0044918084	-0.0000000000
+MeanForce:	0.00618392484355
+0	0	4.639177412	2.500000000	4.280000000	-0.0007862330	0.0005422066	0.0048842954
+0	1	4.639177412	2.500000000	2.500000000	-0.0007862330	0.0005422066	-0.0048842954
+0	2	3.389977412	4.642000000	4.280000000	0.0032596701	0.0009644950	0.0045270182
+0	3	3.389977412	4.642000000	2.500000000	0.0032596701	0.0009644950	-0.0045270182
+0	4	2.500000000	3.383382746	3.390000000	0.0003454634	-0.0069737642	-0.0000000000
+0	5	5.888377412	4.642000000	2.500000000	0.0007854577	-0.0005412703	-0.0048843008
+0	6	5.888377412	4.642000000	4.280000000	0.0007854577	-0.0005412703	0.0048843008
+0	7	7.137677412	2.500000000	4.280000000	-0.0032597738	-0.0009659516	0.0045268049
+0	8	7.137677412	2.500000000	2.500000000	-0.0032597738	-0.0009659516	-0.0045268049
+0	9	8.027632025	3.758649494	3.390000000	-0.0003427052	0.0069729836	-0.0000000000
+1	0	4.639177412	3.129300000	3.390000000	0.0032993524	-0.0058307725	-0.0000000000
+1	1	3.389977412	4.012700000	3.390000000	0.0070187938	0.0044743066	-0.0000000000
+1	2	5.888377412	4.012700000	3.390000000	-0.0033395851	0.0058500918	-0.0000000000
+1	3	7.137677412	3.129300000	3.390000000	-0.0069795614	-0.0044918047	-0.0000000000
+MeanForce:	0.0061839338255
+0	0	4.639177412	2.500000000	4.280000000	-0.0004464255	0.0001739789	0.0053193465
+0	1	4.639177412	2.500000000	2.500000000	-0.0009083954	0.0008993088	-0.0044614132
+0	2	3.389977412	4.642000000	4.280000000	0.0035522166	0.0008059268	0.0045458226
+0	3	3.389977412	4.642000000	2.500000000	0.0032591023	0.0006002967	-0.0038649684
+0	4	2.500000000	3.383382746	3.390000000	0.0004288604	-0.0070427909	0.0000168128
+0	5	5.888377412	4.642000000	2.500000000	0.0010107483	-0.0005713785	-0.0051135712
+0	6	5.888377412	4.642000000	4.280000000	0.0008968792	0.0000953058	0.0058021238
+0	7	7.137677412	2.500000000	4.280000000	-0.0032044137	-0.0007645048	0.0047633196
+0	8	7.137677412	2.500000000	2.500000000	-0.0033919887	-0.0006060456	-0.0042443850
+0	9	8.027632025	3.758649494	3.390000000	-0.0003195891	0.0068331342	0.0002347991
+1	0	4.639177412	3.129300000	3.390000000	0.0042128311	-0.0055191622	-0.0005465755
+1	1	3.389977412	4.012700000	3.390000000	0.0063505106	0.0052896581	-0.0011434917
+1	2	5.888377412	4.012700000	3.390000000	-0.0046751979	0.0046106987	-0.0003918077
+1	3	7.137677412	3.129300000	3.390000000	-0.0067651383	-0.0048044261	-0.0009160118
+MeanForce:	0.00624335864483
+0	0	4.639177412	2.500000000	4.280000000	-0.0007619725	0.0002125263	0.0054882155
+0	1	4.639177412	2.500000000	2.500000000	-0.0005646253	0.0006598402	-0.0048320865
+0	2	3.389977412	4.642000000	4.280000000	0.0031274784	0.0003513054	0.0036660767
+0	3	3.389977412	4.642000000	2.500000000	0.0032460831	0.0007113216	-0.0043373166
+0	4	2.500000000	3.383382746	3.390000000	0.0002331876	-0.0072340478	-0.0000407331
+0	5	5.888377412	4.642000000	2.500000000	0.0008299407	-0.0002193720	-0.0050348723
+0	6	5.888377412	4.642000000	4.280000000	0.0009767415	-0.0007595310	0.0047849418
+0	7	7.137677412	2.500000000	4.280000000	-0.0032566009	-0.0013294523	0.0046088682
+0	8	7.137677412	2.500000000	2.500000000	-0.0036010676	-0.0013683024	-0.0049406974
+0	9	8.027632025	3.758649494	3.390000000	-0.0002182621	0.0074206568	0.0000100667
+1	0	4.639177412	3.129300000	3.390000000	0.0021844390	-0.0059258490	-0.0006563773
+1	1	3.389977412	4.012700000	3.390000000	0.0076166505	0.0056264651	0.0008999633
+1	2	5.888377412	4.012700000	3.390000000	-0.0025963334	0.0056421402	-0.0003944794
+1	3	7.137677412	3.129300000	3.390000000	-0.0072156593	-0.0037877009	0.0007784303
+MeanForce:	0.00627115540019
+0	0	4.639177412	2.500000000	4.280000000	-0.0006626863	0.0010405123	0.0044681113
+0	1	4.639177412	2.500000000	2.500000000	-0.0005942649	0.0008863358	-0.0046187431
+0	2	3.389977412	4.642000000	4.280000000	0.0033928357	0.0014168755	0.0048783449
+0	3	3.389977412	4.642000000	2.500000000	0.0033419670	0.0007804742	-0.0042910885
+0	4	2.500000000	3.383382746	3.390000000	0.0012727226	-0.0064718438	-0.0001555028
+0	5	5.888377412	4.642000000	2.500000000	0.0011075226	-0.0004925659	-0.0049901348
+0	6	5.888377412	4.642000000	4.280000000	0.0007959158	-0.0000399571	0.0052379983
+0	7	7.137677412	2.500000000	4.280000000	-0.0033786357	-0.0007492961	0.0047530699
+0	8	7.137677412	2.500000000	2.500000000	-0.0032400167	-0.0008270038	-0.0044382413
+0	9	8.027632025	3.758649494	3.390000000	0.0002740663	0.0075179454	0.0001489422
+1	0	4.639177412	3.129300000	3.390000000	0.0028207199	-0.0060119475	-0.0000383061
+1	1	3.389977412	4.012700000	3.390000000	0.0061249785	0.0034665218	-0.0002902833
+1	2	5.888377412	4.012700000	3.390000000	-0.0037194889	0.0045547849	0.0002381019
+1	3	7.137677412	3.129300000	3.390000000	-0.0075356359	-0.0050708358	-0.0009022686
+MeanForce:	0.00611920440708
+0	0	4.639177412	2.500000000	4.280000000	-0.0009547949	0.0007063827	0.0044227345
+0	1	4.639177412	2.500000000	2.500000000	-0.0009350700	0.0001109071	-0.0053832677
+0	2	3.389977412	4.642000000	4.280000000	0.0034404341	0.0009275026	0.0043414352
+0	3	3.389977412	4.642000000	2.500000000	0.0033805145	0.0017743237	-0.0053149043
+0	4	2.500000000	3.383382746	3.390000000	0.0007249416	-0.0067667646	0.0000646070
+0	5	5.888377412	4.642000000	2.500000000	0.0011298669	-0.0012421141	-0.0041103546
+0	6	5.888377412	4.642000000	4.280000000	0.0008706064	-0.0012802165	0.0040425411
+0	7	7.137677412	2.500000000	4.280000000	-0.0030632802	-0.0017064986	0.0053551360
+0	8	7.137677412	2.500000000	2.500000000	-0.0028120466	-0.0004804397	-0.0034257453
+0	9	8.027632025	3.758649494	3.390000000	-0.0003977923	0.0064907688	-0.0000291057
+1	0	4.639177412	3.129300000	3.390000000	0.0043541898	-0.0055065924	0.0012373515
+1	1	3.389977412	4.012700000	3.390000000	0.0059490201	0.0035188276	0.0007725335
+1	2	5.888377412	4.012700000	3.390000000	-0.0034927283	0.0067079412	0.0001839312
+1	3	7.137677412	3.129300000	3.390000000	-0.0081938612	-0.0032540279	-0.0021568922
+MeanForce:	0.00613330700451
+0	0	4.639177412	2.500000000	4.280000000	-0.0007932610	0.0009564172	0.0047567267
+0	1	4.639177412	2.500000000	2.500000000	-0.0008047039	0.0007398666	-0.0050624764
+0	2	3.389977412	4.642000000	4.280000000	0.0031264654	0.0006350177	0.0046235120
+0	3	3.389977412	4.642000000	2.500000000	0.0033727833	0.0001260206	-0.0036244110
+0	4	2.500000000	3.383382746	3.390000000	0.0008431987	-0.0065553440	0.0002676944
+0	5	5.888377412	4.642000000	2.500000000	0.0009491642	-0.0015879998	-0.0038774571
+0	6	5.888377412	4.642000000	4.280000000	0.0008869937	-0.0006408914	0.0052461312
+0	7	7.137677412	2.500000000	4.280000000	-0.0030893216	-0.0014541085	0.0046344047
+0	8	7.137677412	2.500000000	2.500000000	-0.0031897777	-0.0014724132	-0.0050979175
+0	9	8.027632025	3.758649494	3.390000000	-0.0003872447	0.0066855555	-0.0001752042
+1	0	4.639177412	3.129300000	3.390000000	0.0032235231	-0.0064871593	0.0003584753
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+1	1	3.389977412	4.012700000	3.390000000	0.0056875227	0.0037923237	-0.0001882815
+1	2	5.888377412	4.012700000	3.390000000	-0.0018060276	0.0064280942	-0.0008608399
+1	3	7.137677412	3.129300000	3.390000000	-0.0081332362	-0.0049205810	0.0011711612
+MeanForce:	0.00604235153085
+0	0	4.639177412	2.500000000	4.280000000	-0.0008141730	-0.0000253256	0.0055401464
+0	1	4.639177412	2.500000000	2.500000000	-0.0008230485	0.0004992200	-0.0044994944
+0	2	3.389977412	4.642000000	4.280000000	0.0030955511	0.0008642592	0.0041846944
+0	3	3.389977412	4.642000000	2.500000000	0.0032106633	0.0009093545	-0.0042309988
+0	4	2.500000000	3.383382746	3.390000000	-0.0006383230	-0.0074023689	0.0000831778
+0	5	5.888377412	4.642000000	2.500000000	0.0005966317	-0.0001461882	-0.0053291183
+0	6	5.888377412	4.642000000	4.280000000	0.0007679525	-0.0003038602	0.0046147151
+0	7	7.137677412	2.500000000	4.280000000	-0.0031484638	-0.0017478172	0.0055650698
+0	8	7.137677412	2.500000000	2.500000000	-0.0030892417	-0.0006870005	-0.0041422980
+0	9	8.027632025	3.758649494	3.390000000	0.0009943400	0.0078141617	-0.0000623718
+1	0	4.639177412	3.129300000	3.390000000	0.0031238937	-0.0036125948	-0.0015384004
+1	1	3.389977412	4.012700000	3.390000000	0.0091516996	0.0041471344	0.0001055652
+1	2	5.888377412	4.012700000	3.390000000	-0.0030028063	0.0040470383	0.0011867283
+1	3	7.137677412	3.129300000	3.390000000	-0.0094246754	-0.0043560129	-0.0014774155
+MeanForce:	0.00634269634166
+0	0	4.639177412	2.500000000	4.280000000	-0.0008240412	-0.0006149305	0.0064277430
+0	1	4.639177412	2.500000000	2.500000000	-0.0006408625	0.0005263632	-0.0040876760
+0	2	3.389977412	4.642000000	4.280000000	0.0032266743	0.0010874835	0.0045433777
+0	3	3.389977412	4.642000000	2.500000000	0.0035344447	0.0012028148	-0.0052340427
+0	4	2.500000000	3.383382746	3.390000000	0.0015196798	-0.0061041515	-0.0001161429
+0	5	5.888377412	4.642000000	2.500000000	0.0007023216	-0.0005871056	-0.0051317503
+0	6	5.888377412	4.642000000	4.280000000	0.0007370756	-0.0006456207	0.0048131235
+0	7	7.137677412	2.500000000	4.280000000	-0.0035616977	-0.0008376678	0.0045927016
+0	8	7.137677412	2.500000000	2.500000000	-0.0031525164	-0.0005665109	-0.0042653317
+0	9	8.027632025	3.758649494	3.390000000	-0.0012953799	0.0063684691	-0.0002452010
+1	0	4.639177412	3.129300000	3.390000000	0.0024800891	-0.0033425223	-0.0032779995
+1	1	3.389977412	4.012700000	3.390000000	0.0062103608	0.0024181070	0.0014330699
+1	2	5.888377412	4.012700000	3.390000000	-0.0041398536	0.0059793326	0.0008227162
+1	3	7.137677412	3.129300000	3.390000000	-0.0047962945	-0.0048840607	-0.0002745878
+MeanForce:	0.00594269067309
+0	0	4.639177412	2.500000000	4.280000000	-0.0008454912	0.0010766073	0.0040887371
+0	1	4.639177412	2.500000000	2.500000000	-0.0006405097	0.0012390273	-0.0038764779
+0	2	3.389977412	4.642000000	4.280000000	0.0030889176	-0.0001298614	0.0027347606
+0	3	3.389977412	4.642000000	2.500000000	0.0032116801	0.0011984020	-0.0048310127
+0	4	2.500000000	3.383382746	3.390000000	0.0008232338	-0.0067145350	-0.0000643850
+0	5	5.888377412	4.642000000	2.500000000	0.0009167987	-0.0002409135	-0.0054282575
+0	6	5.888377412	4.642000000	4.280000000	0.0006022562	-0.0008977624	0.0044806138
+0	7	7.137677412	2.500000000	4.280000000	-0.0033254698	-0.0005511960	0.0038559687
+0	8	7.137677412	2.500000000	2.500000000	-0.0030844874	-0.0010648680	-0.0046800413
+0	9	8.027632025	3.758649494	3.390000000	-0.0002400209	0.0071018707	-0.0001883393
+1	0	4.639177412	3.129300000	3.390000000	0.0035352113	-0.0079225987	-0.0002346763
+1	1	3.389977412	4.012700000	3.390000000	0.0064440006	0.0056465684	0.0023531140
+1	2	5.888377412	4.012700000	3.390000000	-0.0025929095	0.0059798389	0.0009382955
+1	3	7.137677412	3.129300000	3.390000000	-0.0078932098	-0.0047205796	0.0008517002
+MeanForce:	0.00619201903219
+0	0	4.639177412	2.500000000	4.280000000	-0.0009168023	0.0004777403	0.0048848339
+0	1	4.639177412	2.500000000	2.500000000	-0.0009814695	0.0016310657	-0.0031832627
+0	2	3.389977412	4.642000000	4.280000000	0.0033753445	0.0014185971	0.0052314628
+0	3	3.389977412	4.642000000	2.500000000	0.0036159375	0.0000468586	-0.0031896498
+0	4	2.500000000	3.383382746	3.390000000	0.0001679098	-0.0072915552	0.0001779925
+0	5	5.888377412	4.642000000	2.500000000	0.0006969683	-0.0012957311	-0.0035602888
+0	6	5.888377412	4.642000000	4.280000000	0.0007685289	-0.0006372726	0.0047453395
+0	7	7.137677412	2.500000000	4.280000000	-0.0030836621	-0.0006106801	0.0038673633
+0	8	7.137677412	2.500000000	2.500000000	-0.0031201429	-0.0012951391	-0.0047847161
+0	9	8.027632025	3.758649494	3.390000000	-0.0002153396	0.0072504643	0.0000343652
+1	0	4.639177412	3.129300000	3.390000000	0.0037058776	-0.0073683903	-0.0017307751
+1	1	3.389977412	4.012700000	3.390000000	0.0065174690	0.0052622647	-0.0021778739
+1	2	5.888377412	4.012700000	3.390000000	-0.0026131640	0.0074992829	-0.0013068975
+1	3	7.137677412	3.129300000	3.390000000	-0.0079174554	-0.0050875051	0.0009921068
+MeanForce:	0.00632825344803
+0	0	4.639177412	2.500000000	4.280000000	-0.0010429259	0.0010101193	0.0041572869
+0	1	4.639177412	2.500000000	2.500000000	-0.0009662703	0.0002364466	-0.0057111471
+0	2	3.389977412	4.642000000	4.280000000	0.0033078609	0.0017080196	0.0052886035
+0	3	3.389977412	4.642000000	2.500000000	0.0031777174	0.0017792567	-0.0055356875
+0	4	2.500000000	3.383382746	3.390000000	0.0010999076	-0.0058336448	-0.0001571052
+0	5	5.888377412	4.642000000	2.500000000	0.0007993583	-0.0002970754	-0.0053972837
+0	6	5.888377412	4.642000000	4.280000000	0.0005924431	-0.0005682497	0.0052230658
+0	7	7.137677412	2.500000000	4.280000000	-0.0029963384	-0.0012085672	0.0049100315
+0	8	7.137677412	2.500000000	2.500000000	-0.0030782803	-0.0010523789	-0.0043563682
+0	9	8.027632025	3.758649494	3.390000000	0.0004486836	0.0074991472	0.0002001080
+1	0	4.639177412	3.129300000	3.390000000	0.0034412275	-0.0048578676	0.0020261982
+1	1	3.389977412	4.012700000	3.390000000	0.0067010045	0.0007372889	0.0002729740
+1	2	5.888377412	4.012700000	3.390000000	-0.0028971642	0.0056802700	-0.0000830952
+1	3	7.137677412	3.129300000	3.390000000	-0.0085872240	-0.0048327647	-0.0008375810
+MeanForce:	0.00629400774196
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment19/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	295.58	5.55	1.51	0.00	0.08	0.01	1.42	1.40	1.40	0.00	0.02	4.03	0.01	0.02	0.01	3.92	0.00	3.91	3.91	0.00	0.00	0.00	0.00	0.00	
+Wall	348.03	6.15	1.68	0.00	0.08	0.01	1.59	1.57	1.57	0.00	0.02	4.47	0.00	0.02	0.02	3.97	0.00	3.96	3.96	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-156.4302130164
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,1111 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	7.137700000	2.500000000	4.280000000	-0.0032610327	-0.0009651833	0.0045269738
+0	1	7.137700000	2.500000000	2.500000000	-0.0032610327	-0.0009651833	-0.0045269738
+0	2	8.027653664	3.758650838	3.390000000	-0.0003477400	0.0069771902	0.0000000000
+0	3	5.888500000	4.642000000	4.280000000	0.0007874107	-0.0005414504	0.0048841195
+0	4	5.888500000	4.642000000	2.500000000	0.0007874107	-0.0005414504	-0.0048841195
+0	5	4.639200000	2.500000000	2.500000000	-0.0007874474	0.0005413399	-0.0048842191
+0	6	4.639200000	2.500000000	4.280000000	-0.0007874474	0.0005413399	0.0048842191
+0	7	3.390000000	4.642000000	4.280000000	0.0032625783	0.0009662806	0.0045269252
+0	8	3.390000000	4.642000000	2.500000000	0.0032625783	0.0009662806	-0.0045269252
+0	9	2.500000000	3.383300000	3.390000000	0.0003120073	-0.0070042838	-0.0000000000
+1	0	7.137700000	3.129300000	3.390000000	-0.0070095374	-0.0044743523	-0.0000000000
+1	1	5.888500000	4.012700000	3.390000000	-0.0032669994	0.0058494244	-0.0000000000
+1	2	4.639200000	3.129300000	3.390000000	0.0032673790	-0.0058492682	-0.0000000000
+1	3	3.390000000	4.012700000	3.390000000	0.0070418725	0.0044993159	-0.0000000000
+MeanForce:	0.00618764011889
+0	0	7.137700000	2.500000000	4.280000000	-0.0032610434	-0.0009651771	0.0045269717
+0	1	7.137700000	2.500000000	2.500000000	-0.0032610434	-0.0009651771	-0.0045269717
+0	2	8.027653664	3.758650838	3.390000000	-0.0003477571	0.0069771849	-0.0000000000
+0	3	5.888500000	4.642000000	4.280000000	0.0007874028	-0.0005414570	0.0048841160
+0	4	5.888500000	4.642000000	2.500000000	0.0007874028	-0.0005414570	-0.0048841160
+0	5	4.639200000	2.500000000	2.500000000	-0.0007874395	0.0005413465	-0.0048842156
+0	6	4.639200000	2.500000000	4.280000000	-0.0007874395	0.0005413465	0.0048842156
+0	7	3.390000000	4.642000000	4.280000000	0.0032625891	0.0009662745	0.0045269231
+0	8	3.390000000	4.642000000	2.500000000	0.0032625891	0.0009662745	-0.0045269231
+0	9	2.500000000	3.383300000	3.390000000	0.0003120245	-0.0070042785	-0.0000000000
+1	0	7.137700000	3.129300000	3.390000000	-0.0070095916	-0.0044743486	-0.0000000000
+1	1	5.888500000	4.012700000	3.390000000	-0.0032670656	0.0058494148	-0.0000000000
+1	2	4.639200000	3.129300000	3.390000000	0.0032674452	-0.0058492586	-0.0000000000
+1	3	3.390000000	4.012700000	3.390000000	0.0070419268	0.0044993122	-0.0000000000
+MeanForce:	0.00618764899618
+0	0	7.137700000	2.500000000	4.280000000	-0.0032022998	-0.0008922034	0.0048378006
+0	1	7.137700000	2.500000000	2.500000000	-0.0033929713	-0.0002507139	-0.0035100959
+0	2	8.027653664	3.758650838	3.390000000	-0.0007500352	0.0066219498	0.0003007832
+0	3	5.888500000	4.642000000	4.280000000	0.0007383900	-0.0001749494	0.0055600716
+0	4	5.888500000	4.642000000	2.500000000	0.0010026705	-0.0007108252	-0.0049245849
+0	5	4.639200000	2.500000000	2.500000000	-0.0008883062	0.0007846673	-0.0046606324
+0	6	4.639200000	2.500000000	4.280000000	-0.0008477983	0.0008229806	0.0046937401
+0	7	3.390000000	4.642000000	4.280000000	0.0031770668	0.0013076452	0.0056057631
+0	8	3.390000000	4.642000000	2.500000000	0.0033154178	0.0009851051	-0.0049090859
+0	9	2.500000000	3.383300000	3.390000000	-0.0000664185	-0.0072307229	0.0001683897
+1	0	7.137700000	3.129300000	3.390000000	-0.0061366582	-0.0048506430	-0.0018471750
+1	1	5.888500000	4.012700000	3.390000000	-0.0041363102	0.0051990239	-0.0004263233
+1	2	4.639200000	3.129300000	3.390000000	0.0029660223	-0.0053217191	-0.0000023205
+1	3	3.390000000	4.012700000	3.390000000	0.0082212304	0.0037104050	-0.0008863304
+MeanForce:	0.00624492812367
+0	0	7.137700000	2.500000000	4.280000000	-0.0030348363	-0.0015345335	0.0054298094
+0	1	7.137700000	2.500000000	2.500000000	-0.0032139940	-0.0010409051	-0.0044943762
+0	2	8.027653664	3.758650838	3.390000000	-0.0001249084	0.0075284165	0.0001940481
+0	3	5.888500000	4.642000000	4.280000000	0.0006353382	-0.0011414699	0.0039815873
+0	4	5.888500000	4.642000000	2.500000000	0.0006091033	-0.0004620778	-0.0051203412
+0	5	4.639200000	2.500000000	2.500000000	-0.0010506010	0.0006123919	-0.0047107970
+0	6	4.639200000	2.500000000	4.280000000	-0.0008639281	0.0004723419	0.0050729922
+0	7	3.390000000	4.642000000	4.280000000	0.0033026239	0.0011360059	0.0048822097
+0	8	3.390000000	4.642000000	2.500000000	0.0032441466	0.0009111606	-0.0048435212
+0	9	2.500000000	3.383300000	3.390000000	-0.0005235354	-0.0076202529	-0.0001442645
+1	0	7.137700000	3.129300000	3.390000000	-0.0084314061	-0.0046070685	-0.0012029662
+1	1	5.888500000	4.012700000	3.390000000	-0.0016032591	0.0073962649	0.0014360730
+1	2	4.639200000	3.129300000	3.390000000	0.0039737731	-0.0072521730	-0.0006746083
+1	3	3.390000000	4.012700000	3.390000000	0.0070814833	0.0056018990	0.0001941550
+MeanForce:	0.00665850019608
+0	0	7.137700000	2.500000000	4.280000000	-0.0029327818	-0.0009420665	0.0044860025
+0	1	7.137700000	2.500000000	2.500000000	-0.0033276679	-0.0001721301	-0.0032589846
+0	2	8.027653664	3.758650838	3.390000000	-0.0005663361	0.0069286223	0.0002768143
+0	3	5.888500000	4.642000000	4.280000000	0.0010136904	-0.0005086473	0.0051745621
+0	4	5.888500000	4.642000000	2.500000000	0.0007437984	-0.0010233628	-0.0043761433
+0	5	4.639200000	2.500000000	2.500000000	-0.0008797778	0.0007089128	-0.0044538677
+0	6	4.639200000	2.500000000	4.280000000	-0.0008033563	0.0007006809	0.0045827161
+0	7	3.390000000	4.642000000	4.280000000	0.0034477256	0.0005031495	0.0035243990
+0	8	3.390000000	4.642000000	2.500000000	0.0033501987	0.0016515554	-0.0050598827
+0	9	2.500000000	3.383300000	3.390000000	0.0003353072	-0.0069364706	0.0000075688
+1	0	7.137700000	3.129300000	3.390000000	-0.0066035074	-0.0057822080	-0.0013150996
+1	1	5.888500000	4.012700000	3.390000000	-0.0043552720	0.0066455241	-0.0008496537
+1	2	4.639200000	3.129300000	3.390000000	0.0041128713	-0.0059603648	-0.0002106803
+1	3	3.390000000	4.012700000	3.390000000	0.0064651077	0.0041868051	0.0014722491
+MeanForce:	0.00616821303536
+0	0	7.137700000	2.500000000	4.280000000	-0.0033241718	-0.0007936610	0.0035226553
+0	1	7.137700000	2.500000000	2.500000000	-0.0032250947	-0.0011691279	-0.0046141786
+0	2	8.027653664	3.758650838	3.390000000	-0.0000545173	0.0071120040	-0.0003074003
+0	3	5.888500000	4.642000000	4.280000000	0.0008316427	-0.0011072628	0.0046048966
+0	4	5.888500000	4.642000000	2.500000000	0.0007513242	-0.0008123456	-0.0049127843
+0	5	4.639200000	2.500000000	2.500000000	-0.0012611634	-0.0000602200	-0.0059970145
+0	6	4.639200000	2.500000000	4.280000000	-0.0010201781	0.0002706138	0.0052792941
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+0	1	7.137700000	2.500000000	2.500000000	-0.0033196427	-0.0012723906	-0.0052323498
+0	2	8.027653664	3.758650838	3.390000000	-0.0001657339	0.0069354014	0.0000460521
+0	3	5.888500000	4.642000000	4.280000000	0.0008559916	-0.0002408785	0.0058147934
+0	4	5.888500000	4.642000000	2.500000000	0.0010006938	-0.0015052242	-0.0032313354
+0	5	4.639200000	2.500000000	2.500000000	-0.0007278571	0.0015942580	-0.0040635028
+0	6	4.639200000	2.500000000	4.280000000	-0.0011545834	0.0002038954	0.0054240954
+0	7	3.390000000	4.642000000	4.280000000	0.0033442404	0.0005545675	0.0041521323
+0	8	3.390000000	4.642000000	2.500000000	0.0030181127	0.0006274286	-0.0041214862
+0	9	2.500000000	3.383300000	3.390000000	0.0001084025	-0.0070074958	-0.0001063099
+1	0	7.137700000	3.129300000	3.390000000	-0.0072797211	-0.0041643998	0.0008638791
+1	1	5.888500000	4.012700000	3.390000000	-0.0043915857	0.0065976750	-0.0037142856
+1	2	4.639200000	3.129300000	3.390000000	0.0052157078	-0.0071473226	-0.0004212292
+1	3	3.390000000	4.012700000	3.390000000	0.0065315629	0.0058997851	-0.0001493671
+MeanForce:	0.00649382307424
+0	0	7.137700000	2.500000000	4.280000000	-0.0030340158	-0.0015894290	0.0050562041
+0	1	7.137700000	2.500000000	2.500000000	-0.0033045018	-0.0016949987	-0.0055869238
+0	2	8.027653664	3.758650838	3.390000000	-0.0004605562	0.0068291764	-0.0000419161
+0	3	5.888500000	4.642000000	4.280000000	0.0006974163	-0.0006682644	0.0052271980
+0	4	5.888500000	4.642000000	2.500000000	0.0007324465	-0.0015140594	-0.0034310454
+0	5	4.639200000	2.500000000	2.500000000	-0.0006098417	-0.0002957023	-0.0056207418
+0	6	4.639200000	2.500000000	4.280000000	-0.0008293648	0.0001411010	0.0048805830
+0	7	3.390000000	4.642000000	4.280000000	0.0031054917	0.0003596532	0.0038501592
+0	8	3.390000000	4.642000000	2.500000000	0.0033794383	0.0018807304	-0.0059267195
+0	9	2.500000000	3.383300000	3.390000000	-0.0007534182	-0.0079774368	0.0001426558
+1	0	7.137700000	3.129300000	3.390000000	-0.0073786448	-0.0028211456	0.0010091326
+1	1	5.888500000	4.012700000	3.390000000	-0.0028191658	0.0067814745	-0.0026119477
+1	2	4.639200000	3.129300000	3.390000000	0.0027855496	-0.0046337176	0.0010213912
+1	3	3.390000000	4.012700000	3.390000000	0.0084891668	0.0052026185	0.0020319703
+MeanForce:	0.00649176243951
+0	0	7.137700000	2.500000000	4.280000000	-0.0032564360	-0.0008191514	0.0041085787
+0	1	7.137700000	2.500000000	2.500000000	-0.0031918459	-0.0017677857	-0.0054431305
+0	2	8.027653664	3.758650838	3.390000000	-0.0010979647	0.0068325445	-0.0000043516
+0	3	5.888500000	4.642000000	4.280000000	0.0006617329	-0.0002995541	0.0052629871
+0	4	5.888500000	4.642000000	2.500000000	0.0006635357	-0.0009317423	-0.0046193720
+0	5	4.639200000	2.500000000	2.500000000	-0.0007994516	0.0006714109	-0.0047999991
+0	6	4.639200000	2.500000000	4.280000000	-0.0005250550	0.0003405710	0.0053013354
+0	7	3.390000000	4.642000000	4.280000000	0.0033262033	0.0011808160	0.0049203631
+0	8	3.390000000	4.642000000	2.500000000	0.0032389940	0.0009131727	-0.0044906016
+0	9	2.500000000	3.383300000	3.390000000	0.0005649494	-0.0067731293	-0.0000128287
+1	0	7.137700000	3.129300000	3.390000000	-0.0060314925	-0.0044250433	0.0012382111
+1	1	5.888500000	4.012700000	3.390000000	-0.0035815603	0.0066624110	-0.0003618743
+1	2	4.639200000	3.129300000	3.390000000	0.0028176677	-0.0054151097	-0.0005613884
+1	3	3.390000000	4.012700000	3.390000000	0.0072107229	0.0038305896	-0.0005379292
+MeanForce:	0.00621665162594
+0	0	7.137700000	2.500000000	4.280000000	-0.0032508411	-0.0015812647	0.0055549924
+0	1	7.137700000	2.500000000	2.500000000	-0.0032848248	-0.0014105894	-0.0051765632
+0	2	8.027653664	3.758650838	3.390000000	0.0009245285	0.0078643247	0.0000962215
+0	3	5.888500000	4.642000000	4.280000000	0.0012747029	0.0002006340	0.0058161013
+0	4	5.888500000	4.642000000	2.500000000	0.0009633270	-0.0006518097	-0.0049061899
+0	5	4.639200000	2.500000000	2.500000000	-0.0009038847	0.0001962040	-0.0052864054
+0	6	4.639200000	2.500000000	4.280000000	-0.0007341353	0.0003898238	0.0050783260
+0	7	3.390000000	4.642000000	4.280000000	0.0031981237	0.0010788566	0.0048513163
+0	8	3.390000000	4.642000000	2.500000000	0.0032860183	0.0008139453	-0.0042014525
+0	9	2.500000000	3.383300000	3.390000000	0.0005849202	-0.0068185828	0.0001802468
+1	0	7.137700000	3.129300000	3.390000000	-0.0080411872	-0.0043590540	-0.0005119413
+1	1	5.888500000	4.012700000	3.390000000	-0.0041353494	0.0056496865	-0.0005927388
+1	2	4.639200000	3.129300000	3.390000000	0.0030716275	-0.0056668770	0.0000375765
+1	3	3.390000000	4.012700000	3.390000000	0.0070469744	0.0042947027	-0.0009394896
+MeanForce:	0.00653148948423
+0	0	7.137700000	2.500000000	4.280000000	-0.0031613096	-0.0018108367	0.0052980825
+0	1	7.137700000	2.500000000	2.500000000	-0.0033002265	-0.0013798229	-0.0049980490
+0	2	8.027653664	3.758650838	3.390000000	-0.0001675100	0.0070321136	-0.0000657092
+0	3	5.888500000	4.642000000	4.280000000	0.0007866262	-0.0003421600	0.0048156486
+0	4	5.888500000	4.642000000	2.500000000	0.0006850578	-0.0008624816	-0.0040464892
+0	5	4.639200000	2.500000000	2.500000000	-0.0007645373	0.0005514492	-0.0046865204
+0	6	4.639200000	2.500000000	4.280000000	-0.0010917120	0.0007068172	0.0046316580
+0	7	3.390000000	4.642000000	4.280000000	0.0033997194	0.0005054299	0.0041444493
+0	8	3.390000000	4.642000000	2.500000000	0.0034276581	0.0001544630	-0.0039535049
+0	9	2.500000000	3.383300000	3.390000000	0.0006538509	-0.0069250912	-0.0001101063
+1	0	7.137700000	3.129300000	3.390000000	-0.0072626142	-0.0031835322	-0.0000302516
+1	1	5.888500000	4.012700000	3.390000000	-0.0035616357	0.0055184378	-0.0010018377
+1	2	4.639200000	3.129300000	3.390000000	0.0040026930	-0.0055281193	-0.0002031868
+1	3	3.390000000	4.012700000	3.390000000	0.0063539399	0.0055633332	0.0002058166
+MeanForce:	0.00612230118804
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment20/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	297.68	5.62	1.49	0.00	0.08	0.01	1.40	1.38	1.38	0.00	0.02	4.14	0.00	0.02	0.02	4.02	0.00	4.01	4.01	0.00	0.00	0.00	0.00	0.00	
+Wall	408.47	5.92	1.55	0.00	0.08	0.01	1.46	1.44	1.44	0.00	0.02	4.36	0.00	0.02	0.02	4.24	0.00	4.23	4.23	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-156.4302131213
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,1111 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389953664	2.500000000	4.280000000	0.0032610342	-0.0009651818	0.0045269747
+0	1	3.389953664	2.500000000	2.500000000	0.0032610342	-0.0009651818	-0.0045269747
+0	2	2.500000000	3.758650838	3.390000000	0.0003477239	0.0069771800	-0.0000000000
+0	3	4.639153664	4.642000000	2.500000000	-0.0007873993	-0.0005414585	-0.0048841235
+0	4	4.639153664	4.642000000	4.280000000	-0.0007873993	-0.0005414585	0.0048841235
+0	5	5.888453664	2.500000000	4.280000000	0.0007874100	0.0005413133	0.0048842237
+0	6	5.888453664	2.500000000	2.500000000	0.0007874100	0.0005413133	-0.0048842237
+0	7	7.137657664	4.642000000	2.500000000	-0.0032625382	0.0009663047	-0.0045269214
+0	8	7.137657664	4.642000000	4.280000000	-0.0032625382	0.0009663047	0.0045269214
+0	9	8.027657664	3.383300000	3.390000000	-0.0003117682	-0.0070040874	-0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	0.0070094916	-0.0044743048	-0.0000000000
+1	1	4.639153664	4.012700000	3.390000000	0.0032666892	0.0058491960	-0.0000000000
+1	2	5.888453664	3.129300000	3.390000000	-0.0032687992	-0.0058497595	-0.0000000000
+1	3	7.137657664	4.012700000	3.390000000	-0.0070403508	0.0044998202	-0.0000000000
+MeanForce:	0.00618759970852
+0	0	3.389953664	2.500000000	4.280000000	0.0032610450	-0.0009651756	0.0045269726
+0	1	3.389953664	2.500000000	2.500000000	0.0032610450	-0.0009651756	-0.0045269726
+0	2	2.500000000	3.758650838	3.390000000	0.0003477411	0.0069771747	-0.0000000000
+0	3	4.639153664	4.642000000	2.500000000	-0.0007873914	-0.0005414651	-0.0048841200
+0	4	4.639153664	4.642000000	4.280000000	-0.0007873914	-0.0005414651	0.0048841200
+0	5	5.888453664	2.500000000	4.280000000	0.0007874021	0.0005413200	0.0048842202
+0	6	5.888453664	2.500000000	2.500000000	0.0007874021	0.0005413200	-0.0048842202
+0	7	7.137657664	4.642000000	2.500000000	-0.0032625490	0.0009662985	-0.0045269193
+0	8	7.137657664	4.642000000	4.280000000	-0.0032625490	0.0009662985	0.0045269193
+0	9	8.027657664	3.383300000	3.390000000	-0.0003117853	-0.0070040822	-0.0000000000
+1	0	3.389953664	3.129300000	3.390000000	0.0070095458	-0.0044743011	-0.0000000000
+1	1	4.639153664	4.012700000	3.390000000	0.0032667554	0.0058491863	-0.0000000000
+1	2	5.888453664	3.129300000	3.390000000	-0.0032688654	-0.0058497498	-0.0000000000
+1	3	7.137657664	4.012700000	3.390000000	-0.0070404050	0.0044998165	-0.0000000000
+MeanForce:	0.00618760858202
+0	0	3.389953664	2.500000000	4.280000000	0.0031548038	-0.0013430096	0.0047777716
+0	1	3.389953664	2.500000000	2.500000000	0.0032067581	-0.0003223114	-0.0034086005
+0	2	2.500000000	3.758650838	3.390000000	-0.0009765034	0.0075993122	-0.0000211197
+0	3	4.639153664	4.642000000	2.500000000	-0.0004143040	-0.0004994514	-0.0049199103
+0	4	4.639153664	4.642000000	4.280000000	-0.0009164503	-0.0004659780	0.0050413207
+0	5	5.888453664	2.500000000	4.280000000	0.0008078684	0.0006768793	0.0045965849
+0	6	5.888453664	2.500000000	2.500000000	0.0008527601	0.0003032193	-0.0050327572
+0	7	7.137657664	4.642000000	2.500000000	-0.0032730275	0.0010288054	-0.0046130769
+0	8	7.137657664	4.642000000	4.280000000	-0.0033284904	0.0006817623	0.0040651401
+0	9	8.027657664	3.383300000	3.390000000	-0.0002259908	-0.0071256792	-0.0000520892
+1	0	3.389953664	3.129300000	3.390000000	0.0081328288	-0.0055572522	-0.0011216167
+1	1	4.639153664	4.012700000	3.390000000	0.0035519434	0.0058412182	-0.0001470182
+1	2	5.888453664	3.129300000	3.390000000	-0.0035244622	-0.0057097800	0.0002281959
+1	3	7.137657664	4.012700000	3.390000000	-0.0070477340	0.0048922652	0.0006071757
+MeanForce:	0.00631525204008
+0	0	3.389953664	2.500000000	4.280000000	0.0031964167	-0.0010101880	0.0044985194
+0	1	3.389953664	2.500000000	2.500000000	0.0034540828	-0.0010964217	-0.0046750795
+0	2	2.500000000	3.758650838	3.390000000	0.0002439107	0.0068977455	0.0001285710
+0	3	4.639153664	4.642000000	2.500000000	-0.0008518299	-0.0009757352	-0.0040615348
+0	4	4.639153664	4.642000000	4.280000000	-0.0007269553	0.0003199291	0.0064122864
+0	5	5.888453664	2.500000000	4.280000000	0.0007037033	0.0005220667	0.0043985226
+0	6	5.888453664	2.500000000	2.500000000	0.0004271530	0.0005968153	-0.0044818935
+0	7	7.137657664	4.642000000	2.500000000	-0.0033541077	0.0007802449	-0.0042276806
+0	8	7.137657664	4.642000000	4.280000000	-0.0033109214	0.0002404662	0.0033426904
+0	9	8.027657664	3.383300000	3.390000000	0.0007434610	-0.0074939832	-0.0000381684
+1	0	3.389953664	3.129300000	3.390000000	0.0066383467	-0.0040473481	0.0003077185
+1	1	4.639153664	4.012700000	3.390000000	0.0035802372	0.0047437473	-0.0030189893
+1	2	5.888453664	3.129300000	3.390000000	-0.0027822372	-0.0050706361	0.0004042597
+1	3	7.137657664	4.012700000	3.390000000	-0.0079612600	0.0055932973	0.0010107783
+MeanForce:	0.00613578502827
+0	0	3.389953664	2.500000000	4.280000000	0.0032948138	-0.0013633724	0.0052228585
+0	1	3.389953664	2.500000000	2.500000000	0.0035725205	-0.0015885649	-0.0054350461
+0	2	2.500000000	3.758650838	3.390000000	0.0001151678	0.0075588906	0.0001824778
+0	3	4.639153664	4.642000000	2.500000000	-0.0005178091	-0.0001974979	-0.0050678728
+0	4	4.639153664	4.642000000	4.280000000	-0.0009115355	-0.0008625909	0.0042133447
+0	5	5.888453664	2.500000000	4.280000000	0.0007577035	0.0003223173	0.0052237697
+0	6	5.888453664	2.500000000	2.500000000	0.0009402280	0.0007659712	-0.0040456456
+0	7	7.137657664	4.642000000	2.500000000	-0.0034453297	0.0008624132	-0.0042883902
+0	8	7.137657664	4.642000000	4.280000000	-0.0033119824	0.0011224244	0.0045491295
+0	9	8.027657664	3.383300000	3.390000000	-0.0008509988	-0.0066646251	-0.0000104365
+1	0	3.389953664	3.129300000	3.390000000	0.0069760372	-0.0041010215	0.0002373323
+1	1	4.639153664	4.012700000	3.390000000	0.0025798211	0.0060873476	0.0010118125
+1	2	5.888453664	3.129300000	3.390000000	-0.0028547986	-0.0057847333	-0.0017562686
+1	3	7.137657664	4.012700000	3.390000000	-0.0063438377	0.0038430417	-0.0000370653
+MeanForce:	0.00617850220964
+0	0	3.389953664	2.500000000	4.280000000	0.0030612235	-0.0006955918	0.0044413070
+0	1	3.389953664	2.500000000	2.500000000	0.0030547925	-0.0011140572	-0.0053442314
+0	2	2.500000000	3.758650838	3.390000000	-0.0002015379	0.0071093261	-0.0001586728
+0	3	4.639153664	4.642000000	2.500000000	-0.0009366538	-0.0003011620	-0.0047605283
+0	4	4.639153664	4.642000000	4.280000000	-0.0009298880	-0.0007385084	0.0044385223
+0	5	5.888453664	2.500000000	4.280000000	0.0009402446	0.0004214219	0.0049919168
+0	6	5.888453664	2.500000000	2.500000000	0.0008622669	0.0006127736	-0.0049375971
+0	7	7.137657664	4.642000000	2.500000000	-0.0034053625	0.0007372591	-0.0042750552
+0	8	7.137657664	4.642000000	4.280000000	-0.0031036844	-0.0003828214	0.0030643069
+0	9	8.027657664	3.383300000	3.390000000	0.0001725103	-0.0073707041	0.0003360865
+1	0	3.389953664	3.129300000	3.390000000	0.0081830985	-0.0047260410	0.0012691865
+1	1	4.639153664	4.012700000	3.390000000	0.0037268830	0.0060614849	-0.0001023387
+1	2	5.888453664	3.129300000	3.390000000	-0.0045816304	-0.0067164530	0.0002453803
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+1	0	3.389953664	3.129300000	3.390000000	0.0070228584	-0.0071230026	-0.0001420789
+1	1	4.639153664	4.012700000	3.390000000	0.0039760444	0.0066023186	-0.0016801422
+1	2	5.888453664	3.129300000	3.390000000	-0.0032660312	-0.0077876379	-0.0004860208
+1	3	7.137657664	4.012700000	3.390000000	-0.0079314403	0.0057712489	0.0017768501
+MeanForce:	0.00652560287197
+0	0	3.389953664	2.500000000	4.280000000	0.0032401377	-0.0012094341	0.0049285931
+0	1	3.389953664	2.500000000	2.500000000	0.0033975296	-0.0010852124	-0.0047435116
+0	2	2.500000000	3.758650838	3.390000000	-0.0000560968	0.0073368426	0.0000670462
+0	3	4.639153664	4.642000000	2.500000000	-0.0007746208	-0.0004250891	-0.0052306605
+0	4	4.639153664	4.642000000	4.280000000	-0.0007684879	-0.0011252244	0.0044492260
+0	5	5.888453664	2.500000000	4.280000000	0.0009063112	0.0006290082	0.0047786669
+0	6	5.888453664	2.500000000	2.500000000	0.0007174167	0.0017399499	-0.0035776688
+0	7	7.137657664	4.642000000	2.500000000	-0.0031521510	0.0011704932	-0.0048021733
+0	8	7.137657664	4.642000000	4.280000000	-0.0031126060	0.0007382941	0.0041568063
+0	9	8.027657664	3.383300000	3.390000000	-0.0011972153	-0.0062006706	0.0000162937
+1	0	3.389953664	3.129300000	3.390000000	0.0069845831	-0.0046598668	-0.0001203150
+1	1	4.639153664	4.012700000	3.390000000	0.0036733004	0.0063288290	0.0003981846
+1	2	5.888453664	3.129300000	3.390000000	-0.0037083245	-0.0070724942	-0.0009268218
+1	3	7.137657664	4.012700000	3.390000000	-0.0061497763	0.0038345745	0.0006063341
+MeanForce:	0.00618988307443
+0	0	3.389953664	2.500000000	4.280000000	0.0031971992	-0.0013634544	0.0053403777
+0	1	3.389953664	2.500000000	2.500000000	0.0034768577	-0.0001257038	-0.0036643223
+0	2	2.500000000	3.758650838	3.390000000	0.0002788116	0.0068165655	0.0000924790
+0	3	4.639153664	4.642000000	2.500000000	-0.0010306731	-0.0007553846	-0.0047514521
+0	4	4.639153664	4.642000000	4.280000000	-0.0010882080	-0.0012487660	0.0043483110
+0	5	5.888453664	2.500000000	4.280000000	0.0005252912	0.0007449453	0.0047338485
+0	6	5.888453664	2.500000000	2.500000000	0.0007689384	0.0002273839	-0.0055849540
+0	7	7.137657664	4.642000000	2.500000000	-0.0032997255	0.0012572614	-0.0047000124
+0	8	7.137657664	4.642000000	4.280000000	-0.0035075449	0.0011583167	0.0048170587
+0	9	8.027657664	3.383300000	3.390000000	-0.0003896305	-0.0071045439	0.0000291467
+1	0	3.389953664	3.129300000	3.390000000	0.0068682418	-0.0042938739	-0.0015350583
+1	1	4.639153664	4.012700000	3.390000000	0.0039010105	0.0061259663	0.0001288995
+1	2	5.888453664	3.129300000	3.390000000	-0.0031558841	-0.0056109814	0.0011904151
+1	3	7.137657664	4.012700000	3.390000000	-0.0065446843	0.0041722689	-0.0004447371
+MeanForce:	0.00622694481701
+0	0	3.389953664	2.500000000	4.280000000	0.0031167585	-0.0013732195	0.0049849662
+0	1	3.389953664	2.500000000	2.500000000	0.0034303883	-0.0016724712	-0.0050545915
+0	2	2.500000000	3.758650838	3.390000000	0.0005711832	0.0066869263	0.0002980551
+0	3	4.639153664	4.642000000	2.500000000	-0.0007571394	-0.0005455926	-0.0048325208
+0	4	4.639153664	4.642000000	4.280000000	-0.0006067273	-0.0004809104	0.0048422144
+0	5	5.888453664	2.500000000	4.280000000	0.0007375864	0.0010818045	0.0042050326
+0	6	5.888453664	2.500000000	2.500000000	0.0008465457	-0.0001863379	-0.0059020336
+0	7	7.137657664	4.642000000	2.500000000	-0.0034830013	0.0007665935	-0.0042925072
+0	8	7.137657664	4.642000000	4.280000000	-0.0030389459	0.0009022974	0.0045723115
+0	9	8.027657664	3.383300000	3.390000000	-0.0002741681	-0.0069859062	0.0002479367
+1	0	3.389953664	3.129300000	3.390000000	0.0071698695	-0.0026955252	-0.0003245823
+1	1	4.639153664	4.012700000	3.390000000	0.0026953121	0.0051413855	0.0001386593
+1	2	5.888453664	3.129300000	3.390000000	-0.0040604274	-0.0057054058	0.0015354891
+1	3	7.137657664	4.012700000	3.390000000	-0.0063472343	0.0050663615	-0.0004184296
+MeanForce:	0.00615704169429
+0	0	3.389953664	2.500000000	4.280000000	0.0032986694	-0.0003624807	0.0035647402
+0	1	3.389953664	2.500000000	2.500000000	0.0031693388	-0.0008962961	-0.0046287543
+0	2	2.500000000	3.758650838	3.390000000	-0.0001894099	0.0076389319	-0.0002355382
+0	3	4.639153664	4.642000000	2.500000000	-0.0007586230	0.0001467888	-0.0058625401
+0	4	4.639153664	4.642000000	4.280000000	-0.0008765891	-0.0002499256	0.0053042321
+0	5	5.888453664	2.500000000	4.280000000	0.0006393237	0.0011330837	0.0042980502
+0	6	5.888453664	2.500000000	2.500000000	0.0007733592	0.0009730955	-0.0044597997
+0	7	7.137657664	4.642000000	2.500000000	-0.0033497444	0.0000459407	-0.0025834500
+0	8	7.137657664	4.642000000	4.280000000	-0.0032677593	0.0014100948	0.0047717892
+0	9	8.027657664	3.383300000	3.390000000	-0.0003886487	-0.0074154297	0.0001906996
+1	0	3.389953664	3.129300000	3.390000000	0.0076526319	-0.0062884154	0.0014088894
+1	1	4.639153664	4.012700000	3.390000000	0.0033434873	0.0058481311	0.0005662376
+1	2	5.888453664	3.129300000	3.390000000	-0.0040184105	-0.0085400650	0.0001392199
+1	3	7.137657664	4.012700000	3.390000000	-0.0060276252	0.0065565460	-0.0024737758
+MeanForce:	0.00654790616046
+0	0	3.389953664	2.500000000	4.280000000	0.0031726567	-0.0020317372	0.0053482270
+0	1	3.389953664	2.500000000	2.500000000	0.0034981815	-0.0010483683	-0.0046462985
+0	2	2.500000000	3.758650838	3.390000000	-0.0003434768	0.0075183220	-0.0001395478
+0	3	4.639153664	4.642000000	2.500000000	-0.0008940131	-0.0006863538	-0.0045994365
+0	4	4.639153664	4.642000000	4.280000000	-0.0008113220	-0.0004145734	0.0051939302
+0	5	5.888453664	2.500000000	4.280000000	0.0009272960	0.0003592903	0.0049447913
+0	6	5.888453664	2.500000000	2.500000000	0.0007633225	0.0004526717	-0.0050217886
+0	7	7.137657664	4.642000000	2.500000000	-0.0033608760	0.0010335117	-0.0045127309
+0	8	7.137657664	4.642000000	4.280000000	-0.0032570886	0.0012454516	0.0049420839
+0	9	8.027657664	3.383300000	3.390000000	-0.0007992728	-0.0066537165	0.0001101974
+1	0	3.389953664	3.129300000	3.390000000	0.0073240902	-0.0039654496	-0.0001558220
+1	1	4.639153664	4.012700000	3.390000000	0.0038603688	0.0058615291	-0.0012675527
+1	2	5.888453664	3.129300000	3.390000000	-0.0036748686	-0.0054185436	0.0003656006
+1	3	7.137657664	4.012700000	3.390000000	-0.0064049980	0.0037479661	-0.0005616535
+MeanForce:	0.00629034863179
+0	0	3.389953664	2.500000000	4.280000000	0.0032186370	-0.0002086228	0.0028009694
+0	1	3.389953664	2.500000000	2.500000000	0.0032601252	-0.0017181281	-0.0054694043
+0	2	2.500000000	3.758650838	3.390000000	0.0006808044	0.0067164184	-0.0002266269
+0	3	4.639153664	4.642000000	2.500000000	-0.0005972645	-0.0005438113	-0.0052018044
+0	4	4.639153664	4.642000000	4.280000000	-0.0012786161	-0.0011796907	0.0044923911
+0	5	5.888453664	2.500000000	4.280000000	0.0006959360	0.0002262704	0.0051251006
+0	6	5.888453664	2.500000000	2.500000000	0.0007128355	0.0003470930	-0.0049522669
+0	7	7.137657664	4.642000000	2.500000000	-0.0033655290	0.0005119655	-0.0040032882
+0	8	7.137657664	4.642000000	4.280000000	-0.0031625537	0.0010191407	0.0047152800
+0	9	8.027657664	3.383300000	3.390000000	-0.0000976062	-0.0071597510	0.0000763446
+1	0	3.389953664	3.129300000	3.390000000	0.0068366281	-0.0039276743	0.0034064871
+1	1	4.639153664	4.012700000	3.390000000	0.0032285357	0.0062065011	0.0003434370
+1	2	5.888453664	3.129300000	3.390000000	-0.0027329035	-0.0052363728	-0.0003852812
+1	3	7.137657664	4.012700000	3.390000000	-0.0073990289	0.0049466620	-0.0007213377
+MeanForce:	0.00618013173607
Index: tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragment21/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	291.68	5.60	1.51	0.00	0.08	0.01	1.42	1.40	1.40	0.00	0.02	4.10	0.01	0.02	0.02	3.98	0.00	3.97	3.97	0.00	0.00	0.01	0.00	0.00	
+Wall	301.56	5.68	1.56	0.00	0.08	0.01	1.47	1.45	1.45	0.00	0.02	4.12	0.00	0.02	0.02	4.00	0.00	3.99	3.99	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragmentForces-Factors.dat
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragmentForces-Factors.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragmentForces-Factors.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,22 @@
+0	1	-1	-1	16	
+-1	2	3	-1	17	
+4	5	-1	-1	18	
+-1	6	7	-1	19	
+-1	8	9	-1	20	
+-1	11	12	10	21	
+14	15	13	-1	22	
+0	1	-1	2	3	-1	16	17	
+0	1	-1	4	5	-1	16	18	
+-1	2	3	6	7	-1	17	19	
+4	5	-1	8	9	-1	18	20	
+-1	6	7	11	12	10	19	21	
+-1	8	9	14	15	13	20	22	
+0	1	2	3	-1	4	5	-1	16	17	18	
+0	1	-1	2	3	6	7	-1	16	17	19	
+0	1	-1	4	5	8	9	-1	16	18	20	
+-1	2	3	6	7	11	12	10	17	19	21	
+4	5	-1	8	9	14	15	13	18	20	22	
+0	1	2	3	4	5	-1	6	7	-1	16	17	18	19	
+0	1	2	3	-1	4	5	8	9	-1	16	17	18	20	
+0	1	-1	2	3	6	7	11	12	10	16	17	19	21	
+0	1	-1	4	5	8	9	14	15	13	16	18	20	22	
Index: tests/Fragmentations/Joining/heptan/pre/BondFragmentKeySets.dat
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/BondFragmentKeySets.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/BondFragmentKeySets.dat	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,22 @@
+16
+17
+18
+19
+20
+21
+22
+16	17
+16	18
+17	19
+18	20
+19	21
+20	22
+16	17	18
+16	17	19
+16	18	20
+17	19	21
+18	20	22
+16	17	18	19
+16	17	18	20
+16	17	19	21
+16	18	20	22
Index: tests/Fragmentations/Joining/heptan/pre/pcp.energy.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/pcp.energy.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-271.2015285019
Index: tests/Fragmentations/Joining/heptan/pre/pcp.forces.all
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/pcp.forces.all	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,25 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	-0.000000727	-1.220059091	0.930454545	0.0000000013	0.0015611561	0.0044968469
+0	1	-0.000000727	-1.220059091	-0.849545455	0.0000000013	0.0015611561	-0.0044968469
+0	2	-1.249200727	0.921940909	0.930454545	0.0000678027	-0.0015968004	0.0044637298
+0	3	-1.249200727	0.921940909	-0.849545455	0.0000678027	-0.0015968004	-0.0044637298
+0	4	1.249199273	0.921940909	-0.849545455	-0.0000677892	-0.0015968129	-0.0044637254
+0	5	1.249199273	0.921940909	0.930454545	-0.0000677892	-0.0015968129	0.0044637254
+0	6	-2.498500727	-1.220059091	-0.849545455	-0.0002768667	0.0019316972	-0.0043388468
+0	7	-2.498500727	-1.220059091	0.930454545	-0.0002768667	0.0019316972	0.0043388468
+0	8	2.498499273	-1.220059091	0.930454545	0.0002768536	0.0019316981	0.0043388243
+0	9	2.498499273	-1.220059091	-0.849545455	0.0002768536	0.0019316981	-0.0043388243
+0	10	-4.637700727	-0.336759091	0.040454545	0.0004608382	-0.0069084446	0.0000000000
+0	11	-3.747700727	0.921940909	0.930454545	0.0038090107	0.0006760498	0.0047640436
+0	12	-3.747700727	0.921940909	-0.849545455	0.0038090107	0.0006760498	-0.0047640436
+0	13	4.637703273	-0.336759091	0.040454545	-0.0004606365	-0.0069082122	0.0000000000
+0	14	3.747703273	0.921940909	-0.849545455	-0.0038089981	0.0006760474	-0.0047640216
+0	15	3.747703273	0.921940909	0.930454545	-0.0038089981	0.0006760474	0.0047640216
+1	0	-0.000000727	-0.590759091	0.040454545	-0.0000000364	-0.0103119153	0.0000000000
+1	1	-1.249200727	0.292640909	0.040454545	0.0007378399	0.0101409939	-0.0000000000
+1	2	1.249199273	0.292640909	0.040454545	-0.0007381565	0.0101407804	0.0000000000
+1	3	-2.498500727	-0.590759091	0.040454545	0.0069075998	-0.0059620704	-0.0000000000
+1	4	2.498499273	-0.590759091	0.040454545	-0.0069097341	-0.0059630187	-0.0000000000
+1	5	-3.747700727	0.292640909	0.040454545	0.0082832938	0.0043024456	0.0000000000
+1	6	3.747703273	0.292640909	0.040454545	-0.0082810366	0.0043033709	-0.0000000000
+MeanForce:	0.00667285203887
Index: tests/Fragmentations/Joining/heptan/pre/pcp.speed
===================================================================
--- tests/Fragmentations/Joining/heptan/pre/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/pre/pcp.speed	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	12.37	12.34	5.80	0.00	0.25	0.02	5.52	5.42	5.42	0.00	0.10	6.55	0.00	0.02	0.01	6.42	0.00	6.42	6.42	0.00	0.00	0.00	0.00	0.00	
+Wall	12.57	12.55	5.83	0.00	0.25	0.02	5.56	5.44	5.44	0.00	0.12	6.71	0.00	0.02	0.01	6.57	0.00	6.56	6.56	0.00	0.00	0.00	0.00	0.00	
Index: tests/Fragmentations/Joining/heptan/testsuite-joining-heptan.at
===================================================================
--- tests/Fragmentations/Joining/heptan/testsuite-joining-heptan.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/Joining/heptan/testsuite-joining-heptan.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,42 @@
+### heptan
+
+AT_SETUP([Joining - heptan])
+AT_KEYWORDS([fragmentation joining])
+
+MOL=heptan
+NoFragments=22
+MaxOrder=4
+digits=2
+
+# copy initial files
+AT_CHECK([/bin/cp -rf ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/pre/* .], 0)
+
+# join fragments
+AT_CHECK([joiner ./ pcp], 0, [stdout], [stderr])
+# check energy and forces in each fragment
+i=0;
+while [ $i -lt $NoFragments] ; do
+	path=BondFragment`printf %0${digits}d $i`
+	for file in energyfragment.all forcefragment.all; do
+		AT_CHECK([diff $path/pcp.$file ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/post/$path/pcp.$file], 0, [ignore], [ignore])
+	done
+	let i=$i+1
+done
+
+# check summed energy and forces
+for file in energyfragment.all forcefragment.all; do
+	AT_CHECK([diff pcp.$file ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/post/pcp.$file], 0, [ignore], [ignore])
+done
+
+# check energy and forces per order
+i=1
+while [ $i -le $MaxOrder ]; do
+	for file in energy.all forces.all; do
+		filename=pcp.Order${i}.$file
+		AT_CHECK([diff $filename ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/post/$filename], 0, [ignore], [ignore])
+	done
+	let i=$i+1
+done
+
+AT_CLEANUP
+
Index: tests/Fragmentations/Makefile.am
===================================================================
--- tests/Fragmentations/Makefile.am	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Fragmentations/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -4,22 +4,26 @@
 	testsuite.at \
 	$(TESTSUITE) \
+	analyzer.in \
 	atlocal.in \
+	joiner.in \
 	molecuilder.in \
 	$(srcdir)/package.m4 \
-	$(srcdir)/1_2-dimethoxyethane \
-	$(srcdir)/1_2-dimethylbenzene \
-	$(srcdir)/2-methylcyclohexanone \
-	$(srcdir)/benzene \
-	$(srcdir)/cholesterol \
-	$(srcdir)/cycloheptane \
-	$(srcdir)/dimethyl_bromomalonate \
-	$(srcdir)/glucose \
-	$(srcdir)/heptan \
-	$(srcdir)/isoleucine \
-	$(srcdir)/neohexane \
-	$(srcdir)/N_N-dimethylacetamide \
-	$(srcdir)/proline \
-	$(srcdir)/putrescine \
-	$(srcdir)/tartaric_acid
+	$(srcdir)/Analyzing/heptan \
+	$(srcdir)/Fragmenting/1_2-dimethoxyethane \
+	$(srcdir)/Fragmenting/1_2-dimethylbenzene \
+	$(srcdir)/Fragmenting/2-methylcyclohexanone \
+	$(srcdir)/Fragmenting/benzene \
+	$(srcdir)/Fragmenting/cholesterol \
+	$(srcdir)/Fragmenting/cycloheptane \
+	$(srcdir)/Fragmenting/dimethyl_bromomalonate \
+	$(srcdir)/Fragmenting/glucose \
+	$(srcdir)/Fragmenting/heptan \
+	$(srcdir)/Fragmenting/isoleucine \
+	$(srcdir)/Fragmenting/neohexane \
+	$(srcdir)/Fragmenting/N_N-dimethylacetamide \
+	$(srcdir)/Fragmenting/proline \
+	$(srcdir)/Fragmenting/putrescine \
+	$(srcdir)/Fragmenting/tartaric_acid \
+	$(srcdir)/Joining/heptan
 
 TESTSUITE = $(srcdir)/testsuite
@@ -28,84 +32,86 @@
 
 TESTSCRIPTS = \
-	1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order1.at \
-	1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order2.at \
-	1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order3.at \
-	1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order4.at \
-	1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order1.at \
-	1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order2.at \
-	1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order3.at \
-	1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order4.at \
-	2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order1.at \
-	2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order2.at \
-	2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order3.at \
-	2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order4.at \
-	benzene/testsuite-benzene-order1.at \
-	benzene/testsuite-benzene-order2.at \
-	benzene/testsuite-benzene-order3.at \
-	benzene/testsuite-benzene-order4.at \
-	benzene/testsuite-benzene-order5.at \
-	benzene/testsuite-benzene-order6.at \
-	cholesterol/testsuite-cholesterol-order1.at \
-	cholesterol/testsuite-cholesterol-order2.at \
-	cholesterol/testsuite-cholesterol-order3.at \
-	cholesterol/testsuite-cholesterol-order4.at \
-	cycloheptane/testsuite-cycloheptane-order1.at \
-	cycloheptane/testsuite-cycloheptane-order2.at \
-	cycloheptane/testsuite-cycloheptane-order3.at \
-	cycloheptane/testsuite-cycloheptane-order4.at \
-	cycloheptane/testsuite-cycloheptane-order5.at \
-	cycloheptane/testsuite-cycloheptane-order6.at \
-	dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order1.at \
-	dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order2.at \
-	dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order3.at \
-	dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order4.at \
-	dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order5.at \
-	dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order6.at \
-	glucose/testsuite-glucose-order1.at \
-	glucose/testsuite-glucose-order2.at \
-	glucose/testsuite-glucose-order3.at \
-	glucose/testsuite-glucose-order4.at \
-	glucose/testsuite-glucose-order5.at \
-	glucose/testsuite-glucose-order6.at \
-	heptan/testsuite-heptan-order1.at \
-	heptan/testsuite-heptan-order2.at \
-	heptan/testsuite-heptan-order3.at \
-	heptan/testsuite-heptan-order4.at \
-	isoleucine/testsuite-isoleucine-order1.at \
-	isoleucine/testsuite-isoleucine-order2.at \
-	isoleucine/testsuite-isoleucine-order3.at \
-	isoleucine/testsuite-isoleucine-order4.at \
-	isoleucine/testsuite-isoleucine-order5.at \
-	isoleucine/testsuite-isoleucine-order6.at \
-	neohexane/testsuite-neohexane-order1.at \
-	neohexane/testsuite-neohexane-order2.at \
-	neohexane/testsuite-neohexane-order3.at \
-	neohexane/testsuite-neohexane-order4.at \
-	neohexane/testsuite-neohexane-order5.at \
-	neohexane/testsuite-neohexane-order6.at \
-	N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order1.at \
-	N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order2.at \
-	N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order3.at \
-	N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order4.at \
-	N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order5.at \
-	N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order6.at \
-	proline/testsuite-proline-order1.at \
-	proline/testsuite-proline-order2.at \
-	proline/testsuite-proline-order3.at \
-	proline/testsuite-proline-order4.at \
-	proline/testsuite-proline-order5.at \
-	proline/testsuite-proline-order6.at \
-	putrescine/testsuite-putrescine-order1.at \
-	putrescine/testsuite-putrescine-order2.at \
-	putrescine/testsuite-putrescine-order3.at \
-	putrescine/testsuite-putrescine-order4.at \
-	putrescine/testsuite-putrescine-order5.at \
-	putrescine/testsuite-putrescine-order6.at \
-	tartaric_acid/testsuite-tartaric_acid-order1.at \
-	tartaric_acid/testsuite-tartaric_acid-order2.at \
-	tartaric_acid/testsuite-tartaric_acid-order3.at \
-	tartaric_acid/testsuite-tartaric_acid-order4.at \
-	tartaric_acid/testsuite-tartaric_acid-order5.at \
-	tartaric_acid/testsuite-tartaric_acid-order6.at
+	Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at \
+	Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at \
+	Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at \
+	Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at \
+	Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at \
+	Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at \
+	Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at \
+	Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at \
+	Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at \
+	Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at \
+	Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at \
+	Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at \
+	Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at \
+	Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at \
+	Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at \
+	Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at \
+	Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at \
+	Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at \
+	Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at \
+	Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at \
+	Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at \
+	Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at \
+	Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at \
+	Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at \
+	Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at \
+	Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at \
+	Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at \
+	Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at \
+	Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at \
+	Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at \
+	Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at \
+	Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at \
+	Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at \
+	Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at \
+	Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at \
+	Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at \
+	Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at \
+	Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at \
+	Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at \
+	Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at \
+	Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at \
+	Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at \
+	Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at \
+	Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at \
+	Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at \
+	Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at \
+	Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at \
+	Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at \
+	Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at \
+	Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at \
+	Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at \
+	Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at \
+	Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at \
+	Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at \
+	Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at \
+	Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at \
+	Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at \
+	Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at \
+	Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at \
+	Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at \
+	Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at \
+	Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at \
+	Fragmenting/proline/testsuite-fragmenting-proline-order1.at \
+	Fragmenting/proline/testsuite-fragmenting-proline-order2.at \
+	Fragmenting/proline/testsuite-fragmenting-proline-order3.at \
+	Fragmenting/proline/testsuite-fragmenting-proline-order4.at \
+	Fragmenting/proline/testsuite-fragmenting-proline-order5.at \
+	Fragmenting/proline/testsuite-fragmenting-proline-order6.at \
+	Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at \
+	Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at \
+	Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at \
+	Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at \
+	Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at \
+	Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at \
+	Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at \
+	Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at \
+	Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at \
+	Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at \
+	Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at \
+	Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at \
+	Joining/heptan/testsuite-joining-heptan.at \
+	Analyzing/heptan/testsuite-analyzing-heptan.at
 
 max_jobs = 4
@@ -119,5 +125,5 @@
 		esac; \
 	done; \
-	$(SHELL) '$(TESTSUITE)' $$nrjobs $(TESTSUITEFLAGS)
+	$(SHELL) '$(TESTSUITE)' $$nrjobs AUTOTEST_PATH='$(abs_top_builddir)/src' $(TESTSUITEFLAGS)
 
 installcheck-local: atconfig atlocal $(TESTSUITE)
Index: sts/Fragmentations/N_N-dimethylacetamide/pre/N_N-dimethylacetamide.xyz
===================================================================
--- tests/Fragmentations/N_N-dimethylacetamide/pre/N_N-dimethylacetamide.xyz	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,17 +1,0 @@
-15
-NCI NSC 3138 NSC3138 N,N-dimethylacetamide
-C    0.0000    0.0000    0.0000
-N    0.2400    0.9600    1.1000
-C    0.0000    0.5800    2.3800
-C   -0.5000   -0.8200    2.6400
-C    0.7600    2.3000    0.7800
-O    0.1600    1.3400    3.3000
-H    0.6164   -0.8635    0.1393
-H   -1.0292   -0.2927    0.0002
-H    0.2393    0.4619   -0.9351
-H   -0.6555   -0.9539    3.6902
-H    0.2242   -1.5274    2.2936
-H   -1.4232   -0.9712    2.1206
-H    0.4218    2.9990    1.5162
-H    0.4063    2.5988   -0.1847
-H    1.8297    2.2759    0.7759
Index: sts/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order1.at
===================================================================
--- tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order1.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### N_N-dimethylacetamide - order 1
-
-AT_SETUP([Fragmentations - N_N-dimethylacetamide order 1])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=N_N-dimethylacetamide
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=6
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order2.at
===================================================================
--- tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order2.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### N_N-dimethylacetamide - order 2
-
-AT_SETUP([Fragmentations - N_N-dimethylacetamide order 2])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=N_N-dimethylacetamide
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=11
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order3.at
===================================================================
--- tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order3.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### N_N-dimethylacetamide - order 3
-
-AT_SETUP([Fragmentations - N_N-dimethylacetamide order 3])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=N_N-dimethylacetamide
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=17
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order4.at
===================================================================
--- tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order4.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### N_N-dimethylacetamide - order 4
-
-AT_SETUP([Fragmentations - N_N-dimethylacetamide order 4])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=N_N-dimethylacetamide
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=23
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order5.at
===================================================================
--- tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order5.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### N_N-dimethylacetamide - order 5
-
-AT_SETUP([Fragmentations - N_N-dimethylacetamide order 5])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=N_N-dimethylacetamide
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=27
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order6.at
===================================================================
--- tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order6.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### N_N-dimethylacetamide - order 6
-
-AT_SETUP([Fragmentations - N_N-dimethylacetamide order 6])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=N_N-dimethylacetamide
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=28
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: tests/Fragmentations/analyzer.in
===================================================================
--- tests/Fragmentations/analyzer.in	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/analyzer.in	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,31 @@
+#!/bin/sh
+#
+# wrapper for testing molecuilder
+
+. ../../atlocal
+
+if test ! -z ${valgrind}
+then
+G_SLICE=always-malloc G_DEBUG=gc-friendly \
+libtool --mode=execute \
+${valgrind} -v \
+--log-file=valgrind.log \
+--xml=yes \
+--xml-file=valgrind.err \
+--time-stamp=yes \
+--error-exitcode=255 \
+--leak-check=full \
+--leak-resolution=high \
+--num-callers=20 \
+--track-origins=yes \
+--show-reachable=yes \
+"${AUTOTEST_PATH}/analyzer" \
+${1+"$@"}
+else
+"${AUTOTEST_PATH}/analyzer" \
+${1+"$@"}
+fi
+
+status=$?
+
+exit $status
Index: sts/Fragmentations/benzene/pre/benzene.xyz
===================================================================
--- tests/Fragmentations/benzene/pre/benzene.xyz	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,14 +1,0 @@
-12
-Benzene molecule
-H   -1.6271    0.0000   -0.0007
-C   -0.5471    0.0001   -0.0015
-C    0.1541    1.2073    0.0011
-C    0.1544   -1.2075    0.0010
-C    1.5338    1.2000    0.0007
-C    1.5336   -1.2001    0.0007
-C    2.2223    0.0002   -0.0021
-H   -0.3822    2.1448    0.0029
-H   -0.3819   -2.1449    0.0036
-H    2.0775    2.1332    0.0024
-H    2.0774   -2.1333    0.0026
-H    3.3023    0.0002   -0.0027
Index: sts/Fragmentations/benzene/testsuite-benzene-order1.at
===================================================================
--- tests/Fragmentations/benzene/testsuite-benzene-order1.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### benzene - order 1
-
-AT_SETUP([Fragmentations - benzene order 1])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=benzene
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=6
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/benzene/testsuite-benzene-order2.at
===================================================================
--- tests/Fragmentations/benzene/testsuite-benzene-order2.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### benzene - order 2
-
-AT_SETUP([Fragmentations - benzene order 2])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=benzene
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=12
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/benzene/testsuite-benzene-order3.at
===================================================================
--- tests/Fragmentations/benzene/testsuite-benzene-order3.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### benzene - order 3
-
-AT_SETUP([Fragmentations - benzene order 3])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=benzene
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=18
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/benzene/testsuite-benzene-order4.at
===================================================================
--- tests/Fragmentations/benzene/testsuite-benzene-order4.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### benzene - order 4
-
-AT_SETUP([Fragmentations - benzene order 4])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=benzene
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=24
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/benzene/testsuite-benzene-order5.at
===================================================================
--- tests/Fragmentations/benzene/testsuite-benzene-order5.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### benzene - order 5
-
-AT_SETUP([Fragmentations - benzene order 5])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=benzene
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=30
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/benzene/testsuite-benzene-order6.at
===================================================================
--- tests/Fragmentations/benzene/testsuite-benzene-order6.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### benzene - order 6
-
-AT_SETUP([Fragmentations - benzene order 6])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=benzene
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=31
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/cholesterol/pre/cholesterol.xyz
===================================================================
--- tests/Fragmentations/cholesterol/pre/cholesterol.xyz	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,76 +1,0 @@
-74
-NCI NSC 8798 5:6-Cholesten-3-ol
-C    0.5233   -2.9918    0.4529
-C   -0.5691   -1.9223    0.3925
-C   -0.3504   -1.0089   -0.8425
-C   -1.9207   -2.5721    0.1108
-C   -0.4881   -1.0286    1.6162
-C    1.1055   -0.5783   -0.8354
-C   -0.7624   -1.9351   -1.9917
-C   -3.0507   -1.7160    0.6863
-C   -2.0300   -2.6378   -1.4329
-C    0.9499   -0.4944    1.6888
-C    1.3301    0.2716    0.4281
-C    1.3697    0.3126   -2.0561
-C   -3.0696   -0.3571   -0.0164
-C   -4.3894   -2.4231    0.4654
-C    2.8009    0.6600    0.5172
-C    2.7188    0.9560   -1.9356
-C   -4.2243    0.4842    0.5311
-C    2.9310    1.8358    1.4876
-C    3.3535    1.0837   -0.8167
-C    3.6417   -0.4977    1.0504
-C   -4.2432    1.8431   -0.1716
-C    4.7486    1.6873   -0.8101
-C    5.0694   -0.3980    0.5148
-C   -5.3979    2.6844    0.3759
-C    5.5016    1.0566    0.3701
-C   -5.4168    4.0434   -0.3268
-C   -6.7216    1.9604    0.1218
-O    6.9077    1.1106    0.1214
-H    0.3612   -3.6280    1.3230
-H    0.4884   -3.5983   -0.4521
-H    1.4985   -2.5112    0.5308
-H   -1.0035   -0.1376   -0.7920
-H   -1.9534   -3.5752    0.5362
-H   -1.1883   -0.1990    1.5176
-H   -0.7165   -1.6046    2.5129
-H    1.7627   -1.4479   -0.8349
-H   -1.0030   -1.3584   -2.8848
-H    0.0217   -2.6629   -2.2008
-H   -2.8885   -1.5706    1.7543
-H   -2.0579   -3.6765   -1.7622
-H   -2.9259   -2.1146   -1.7672
-H    1.0353    0.1785    2.5420
-H    1.6325   -1.3323    1.8306
-H    0.7271    1.1770    0.3594
-H    1.3374   -0.2942   -2.9610
-H    0.6036    1.0859   -2.1126
-H   -2.1265    0.1587    0.1647
-H   -3.2034   -0.5041   -1.0881
-H   -5.1809   -1.8679    0.9687
-H   -4.6025   -2.4721   -0.6025
-H   -4.3385   -3.4329    0.8725
-H    3.1910    1.3217   -2.8354
-H   -5.1673   -0.0316    0.3501
-H   -4.0905    0.6312    1.6028
-H    2.8131    1.4776    2.5103
-H    3.9137    2.2936    1.3739
-H    2.1590    2.5738    1.2698
-H    3.6606   -0.4593    2.1396
-H    3.2007   -1.4419    0.7311
-H   -3.3002    2.3589    0.0094
-H   -4.3770    1.6962   -1.2433
-H    5.2593    1.4547   -1.7445
-H    4.6863    2.7674   -0.6775
-H    5.7460   -0.9031    1.2040
-H    5.1212   -0.8867   -0.4582
-H   -5.2641    2.8314    1.4476
-H    5.2727    1.6068    1.2828
-H   -6.2394    4.6427    0.0632
-H   -4.4738    4.5591   -0.1458
-H   -5.5506    3.8964   -1.3985
-H   -6.7081    0.9923    0.6224
-H   -7.5442    2.5597    0.5118
-H   -6.8554    1.8134   -0.9499
-H    7.1391    2.0447    0.0264
Index: sts/Fragmentations/cholesterol/testsuite-cholesterol-order1.at
===================================================================
--- tests/Fragmentations/cholesterol/testsuite-cholesterol-order1.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### cholesterol - order 1
-
-AT_SETUP([Fragmentations - cholesterol order 1])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=cholesterol
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=28
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/cholesterol/testsuite-cholesterol-order2.at
===================================================================
--- tests/Fragmentations/cholesterol/testsuite-cholesterol-order2.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### cholesterol - order 2
-
-AT_SETUP([Fragmentations - cholesterol order 2])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=cholesterol
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=59
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/cholesterol/testsuite-cholesterol-order3.at
===================================================================
--- tests/Fragmentations/cholesterol/testsuite-cholesterol-order3.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### cholesterol - order 3
-
-AT_SETUP([Fragmentations - cholesterol order 3])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=cholesterol
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=107
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/cholesterol/testsuite-cholesterol-order4.at
===================================================================
--- tests/Fragmentations/cholesterol/testsuite-cholesterol-order4.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### cholesterol - order 4
-
-AT_SETUP([Fragmentations - cholesterol order 4])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=cholesterol
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=191
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/cholesterol/testsuite-cholesterol-order5.at
===================================================================
--- tests/Fragmentations/cholesterol/testsuite-cholesterol-order5.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### cholesterol - order 5
-
-AT_SETUP([Fragmentations - cholesterol order 5])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=cholesterol
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/cholesterol/testsuite-cholesterol-order6.at
===================================================================
--- tests/Fragmentations/cholesterol/testsuite-cholesterol-order6.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### cholesterol - order 6
-
-AT_SETUP([Fragmentations - cholesterol order 6])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=cholesterol
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/cycloheptane/pre/cycloheptane.xyz
===================================================================
--- tests/Fragmentations/cycloheptane/pre/cycloheptane.xyz	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,23 +1,0 @@
-21
-NCI NSC 5164 Cycloheptane (8CI9CI)
-C   -1.5167    0.7428    0.1234
-C   -1.5167   -0.7429   -0.1234
-C   -0.2715    1.4100   -0.4687
-C   -0.2715   -1.4100    0.4688
-C    0.9161    1.1880    0.4734
-C    0.9162   -1.1879   -0.4734
-C    1.7410    0.0000    0.0000
-H   -2.4055    1.1795   -0.3320
-H   -1.5420    0.9255    1.1977
-H   -2.4055   -1.1797    0.3320
-H   -1.5419   -0.9255   -1.1977
-H   -0.0513    0.9711   -1.4419
-H   -0.4508    2.4791   -0.5829
-H   -0.0512   -0.9711    1.4419
-H   -0.4507   -2.4791    0.5829
-H    1.5410    2.0810    0.4843
-H    0.5475    0.9940    1.4806
-H    1.5411   -2.0809   -0.4843
-H    0.5475   -0.9940   -1.4806
-H    2.3793    0.3271   -0.8208
-H    2.3793   -0.3270    0.8208
Index: sts/Fragmentations/cycloheptane/testsuite-cycloheptane-order1.at
===================================================================
--- tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order1.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### cycloheptane - order 1
-
-AT_SETUP([Fragmentations - cycloheptane order 1])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=cycloheptane
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=7
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/cycloheptane/testsuite-cycloheptane-order2.at
===================================================================
--- tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order2.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### cycloheptane - order 2
-
-AT_SETUP([Fragmentations - cycloheptane order 2])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=cycloheptane
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=14
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/cycloheptane/testsuite-cycloheptane-order3.at
===================================================================
--- tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order3.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### cycloheptane - order 3
-
-AT_SETUP([Fragmentations - cycloheptane order 3])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=cycloheptane
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=21
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/cycloheptane/testsuite-cycloheptane-order4.at
===================================================================
--- tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order4.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### cycloheptane - order 4
-
-AT_SETUP([Fragmentations - cycloheptane order 4])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=cycloheptane
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=28
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/cycloheptane/testsuite-cycloheptane-order5.at
===================================================================
--- tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order5.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### cycloheptane - order 5
-
-AT_SETUP([Fragmentations - cycloheptane order 5])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=cycloheptane
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=35
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/cycloheptane/testsuite-cycloheptane-order6.at
===================================================================
--- tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order6.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### cycloheptane - order 6
-
-AT_SETUP([Fragmentations - cycloheptane order 6])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=cycloheptane
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=42
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz
===================================================================
--- tests/Fragmentations/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,19 +1,0 @@
-17
-NCI NSC 175888 No Name
-C    0.1684    0.0862   -0.6343
-C   -0.7820    1.2230   -0.3596
-C    1.4571    0.3173    0.1119
-Br   -0.6406   -1.6032   -0.0372
-O   -1.9718    0.9798    0.2121
-O   -0.4729    2.3533   -0.6540
-O    2.6131    0.4236   -0.5619
-O    1.4498    0.4070    1.3168
-C   -2.8875    2.0751    0.4768
-C    3.8548    0.6463    0.1571
-H    0.3723    0.0334   -1.7037
-H   -3.1420    2.5705   -0.4602
-H   -3.7944    1.6866    0.9403
-H   -2.4137    2.7904    1.1490
-H    3.7888    1.5800    0.7156
-H    4.0276   -0.1788    0.8479
-H    4.6801    0.7050   -0.5526
Index: sts/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order1.at
===================================================================
--- tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order1.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### dimethyl_bromomalonate - order 1
-
-AT_SETUP([Fragmentations - dimethyl_bromomalonate order 1])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=dimethyl_bromomalonate
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=10
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order2.at
===================================================================
--- tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order2.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### dimethyl_bromomalonate - order 2
-
-AT_SETUP([Fragmentations - dimethyl_bromomalonate order 2])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=dimethyl_bromomalonate
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=19
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order3.at
===================================================================
--- tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order3.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### dimethyl_bromomalonate - order 3
-
-AT_SETUP([Fragmentations - dimethyl_bromomalonate order 3])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=dimethyl_bromomalonate
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=30
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order4.at
===================================================================
--- tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order4.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### dimethyl_bromomalonate - order 4
-
-AT_SETUP([Fragmentations - dimethyl_bromomalonate order 4])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=dimethyl_bromomalonate
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=45
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order5.at
===================================================================
--- tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order5.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### dimethyl_bromomalonate - order 5
-
-AT_SETUP([Fragmentations - dimethyl_bromomalonate order 5])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=dimethyl_bromomalonate
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=63
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order6.at
===================================================================
--- tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order6.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### dimethyl_bromomalonate - order 6
-
-AT_SETUP([Fragmentations - dimethyl_bromomalonate order 6])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=dimethyl_bromomalonate
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=83
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/glucose/pre/glucose.xyz
===================================================================
--- tests/Fragmentations/glucose/pre/glucose.xyz	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,26 +1,0 @@
-24
-NCI NSC 406891 Sugar, grape
-C    0.5323   -0.5022   -0.1225
-C   -0.6882    0.3464    0.2398
-C    1.8050    0.3228    0.0790
-O    0.5755   -1.6575    0.7174
-C   -1.9609   -0.4786    0.0383
-O   -0.5962    0.7541    1.6063
-C    3.0255   -0.5258   -0.2833
-O    1.7617    1.4781   -0.7609
-C   -3.1630    0.3572    0.3952
-O   -2.0529   -0.8863   -1.3282
-O    4.2142    0.2447   -0.0951
-O   -4.0111    0.5807   -0.4350
-H    0.4621   -0.8131   -1.1648
-H   -0.7212    1.2276   -0.4008
-H    1.8752    0.6338    1.1213
-H    0.6373   -1.3387    1.6282
-H   -1.9279   -1.3598    0.6790
-H   -0.5696   -0.0534    2.1377
-H    3.0584   -1.4070    0.3573
-H    2.9553   -0.8367   -1.3257
-H    1.7000    1.1593   -1.6717
-H   -3.2661    0.7564    1.3934
-H   -2.0795   -0.0788   -1.8596
-H    4.9576   -0.3256   -0.3339
Index: sts/Fragmentations/glucose/testsuite-glucose-order1.at
===================================================================
--- tests/Fragmentations/glucose/testsuite-glucose-order1.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### glucose - order 1
-
-AT_SETUP([Fragmentations - glucose order 1])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=glucose
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=12
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/glucose/testsuite-glucose-order2.at
===================================================================
--- tests/Fragmentations/glucose/testsuite-glucose-order2.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### glucose - order 2
-
-AT_SETUP([Fragmentations - glucose order 2])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=glucose
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=23
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/glucose/testsuite-glucose-order3.at
===================================================================
--- tests/Fragmentations/glucose/testsuite-glucose-order3.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### glucose - order 3
-
-AT_SETUP([Fragmentations - glucose order 3])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=glucose
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=37
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/glucose/testsuite-glucose-order4.at
===================================================================
--- tests/Fragmentations/glucose/testsuite-glucose-order4.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### glucose - order 4
-
-AT_SETUP([Fragmentations - glucose order 4])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=glucose
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=57
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/glucose/testsuite-glucose-order5.at
===================================================================
--- tests/Fragmentations/glucose/testsuite-glucose-order5.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### glucose - order 5
-
-AT_SETUP([Fragmentations - glucose order 5])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=glucose
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=83
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/glucose/testsuite-glucose-order6.at
===================================================================
--- tests/Fragmentations/glucose/testsuite-glucose-order6.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### glucose - order 6
-
-AT_SETUP([Fragmentations - glucose order 6])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=glucose
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=116
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/heptan/pre/heptan.xyz
===================================================================
--- tests/Fragmentations/heptan/pre/heptan.xyz	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,25 +1,0 @@
-23
-	Created by molecuilder on Mon Jul 28 11:56:27 2008
-H	-0.000000727	-1.220059091	0.930454545	
-H	-0.000000727	-1.220059091	-0.849545455	
-H	-1.249200727	0.921940909	0.930454545	
-H	-1.249200727	0.921940909	-0.849545455	
-H	1.249199273	0.921940909	-0.849545455	
-H	1.249199273	0.921940909	0.930454545	
-H	-2.498500727	-1.220059091	-0.849545455	
-H	-2.498500727	-1.220059091	0.930454545	
-H	2.498499273	-1.220059091	0.930454545	
-H	2.498499273	-1.220059091	-0.849545455	
-H	-4.637700727	-0.336759091	0.040454545	
-H	-3.747700727	0.921940909	0.930454545	
-H	-3.747700727	0.921940909	-0.849545455	
-H	4.637703273	-0.336759091	0.040454545	
-H	3.747703273	0.921940909	-0.849545455	
-H	3.747703273	0.921940909	0.930454545	
-C	-0.000000727	-0.590759091	0.040454545	
-C	-1.249200727	0.292640909	0.040454545	
-C	1.249199273	0.292640909	0.040454545	
-C	-2.498500727	-0.590759091	0.040454545	
-C	2.498499273	-0.590759091	0.040454545	
-C	-3.747700727	0.292640909	0.040454545	
-C	3.747703273	0.292640909	0.040454545	
Index: sts/Fragmentations/heptan/testsuite-heptan-order1.at
===================================================================
--- tests/Fragmentations/heptan/testsuite-heptan-order1.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### heptan - order 1
-
-AT_SETUP([Fragmentations - heptan order 1])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=heptan
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=7
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/heptan/testsuite-heptan-order2.at
===================================================================
--- tests/Fragmentations/heptan/testsuite-heptan-order2.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### heptan - order 2
-
-AT_SETUP([Fragmentations - heptan order 2])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=heptan
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=13
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/heptan/testsuite-heptan-order3.at
===================================================================
--- tests/Fragmentations/heptan/testsuite-heptan-order3.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### heptan - order 3
-
-AT_SETUP([Fragmentations - heptan order 3])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=heptan
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=18
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/heptan/testsuite-heptan-order4.at
===================================================================
--- tests/Fragmentations/heptan/testsuite-heptan-order4.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### heptan - order 4
-
-AT_SETUP([Fragmentations - heptan order 4])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=heptan
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=22
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/heptan/testsuite-heptan-order5.at
===================================================================
--- tests/Fragmentations/heptan/testsuite-heptan-order5.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### heptan - order 5
-
-AT_SETUP([Fragmentations - heptan order 5])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=heptan
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/heptan/testsuite-heptan-order6.at
===================================================================
--- tests/Fragmentations/heptan/testsuite-heptan-order6.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### heptan - order 6
-
-AT_SETUP([Fragmentations - heptan order 6])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=heptan
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/isoleucine/pre/isoleucine.xyz
===================================================================
--- tests/Fragmentations/isoleucine/pre/isoleucine.xyz	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,24 +1,0 @@
-22
-NCI NSC 46708 2-Amino-3-methylvaleric acid
-C    0.3772   -0.3291   -0.6807
-C   -0.7998    0.4009   -0.0307
-C    1.6687    0.1728   -0.0881
-N    0.2541   -1.7722   -0.4353
-C   -2.1110   -0.1087   -0.6323
-C   -0.7939    0.1376    1.4765
-O    2.1353   -0.3658    0.8877
-O    2.3008    1.2182   -0.6443
-C   -3.2881    0.6214    0.0177
-H    0.3730   -0.1415   -1.7544
-H   -0.7085    1.4717   -0.2128
-H    0.2625   -1.8979    0.5658
-H   -0.6641   -2.0432   -0.7539
-H   -2.1153    0.0790   -1.7060
-H   -2.2024   -1.1795   -0.4502
-H    0.1403    0.5006    1.9051
-H   -1.6324    0.6577    1.9395
-H   -0.8852   -0.9332    1.6585
-H    3.1295    1.5403   -0.2641
-H   -3.2838    0.4338    1.0914
-H   -3.1968    1.6922   -0.1644
-H   -4.2222    0.2583   -0.4109
Index: sts/Fragmentations/isoleucine/testsuite-isoleucine-order1.at
===================================================================
--- tests/Fragmentations/isoleucine/testsuite-isoleucine-order1.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### isoleucine - order 1
-
-AT_SETUP([Fragmentations - isoleucine order 1])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=isoleucine
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=9
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/isoleucine/testsuite-isoleucine-order2.at
===================================================================
--- tests/Fragmentations/isoleucine/testsuite-isoleucine-order2.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### isoleucine - order 2
-
-AT_SETUP([Fragmentations - isoleucine order 2])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=isoleucine
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=17
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/isoleucine/testsuite-isoleucine-order3.at
===================================================================
--- tests/Fragmentations/isoleucine/testsuite-isoleucine-order3.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### isoleucine - order 3
-
-AT_SETUP([Fragmentations - isoleucine order 3])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=isoleucine
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=27
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/isoleucine/testsuite-isoleucine-order4.at
===================================================================
--- tests/Fragmentations/isoleucine/testsuite-isoleucine-order4.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### isoleucine - order 4
-
-AT_SETUP([Fragmentations - isoleucine order 4])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=isoleucine
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=40
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/isoleucine/testsuite-isoleucine-order5.at
===================================================================
--- tests/Fragmentations/isoleucine/testsuite-isoleucine-order5.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### isoleucine - order 5
-
-AT_SETUP([Fragmentations - isoleucine order 5])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=isoleucine
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=55
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/isoleucine/testsuite-isoleucine-order6.at
===================================================================
--- tests/Fragmentations/isoleucine/testsuite-isoleucine-order6.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### isoleucine - order 6
-
-AT_SETUP([Fragmentations - isoleucine order 6])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=isoleucine
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=70
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: tests/Fragmentations/joiner.in
===================================================================
--- tests/Fragmentations/joiner.in	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/Fragmentations/joiner.in	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,31 @@
+#!/bin/sh
+#
+# wrapper for testing molecuilder
+
+. ../../atlocal
+
+if test ! -z ${valgrind}
+then
+G_SLICE=always-malloc G_DEBUG=gc-friendly \
+libtool --mode=execute \
+${valgrind} -v \
+--log-file=valgrind.log \
+--xml=yes \
+--xml-file=valgrind.err \
+--time-stamp=yes \
+--error-exitcode=255 \
+--leak-check=full \
+--leak-resolution=high \
+--num-callers=20 \
+--track-origins=yes \
+--show-reachable=yes \
+"${AUTOTEST_PATH}/joiner" \
+${1+"$@"}
+else
+"${AUTOTEST_PATH}/joiner" \
+${1+"$@"}
+fi
+
+status=$?
+
+exit $status
Index: tests/Fragmentations/molecuilder.in
===================================================================
--- tests/Fragmentations/molecuilder.in	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Fragmentations/molecuilder.in	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -20,8 +20,8 @@
 --track-origins=yes \
 --show-reachable=yes \
-"${topdir}/src/molecuilder" \
+"${AUTOTEST_PATH}/molecuilder" \
 ${1+"$@"}
 else
-"${topdir}/src/molecuilder" \
+"${AUTOTEST_PATH}/molecuilder" \
 ${1+"$@"}
 fi
Index: sts/Fragmentations/neohexane/pre/neohexane.xyz
===================================================================
--- tests/Fragmentations/neohexane/pre/neohexane.xyz	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,22 +1,0 @@
-20
-NCI NSC 74126 2, 2-Dimethylbutane
-C    0.4214    0.0000    0.0039
-C   -0.8142    0.0005    0.9062
-C    0.4079    1.2487   -0.8801
-C    1.6840    0.0005    0.8681
-C    0.4079   -1.2498   -0.8786
-C   -2.0768    0.0000    0.0421
-H   -0.8046   -0.8891    1.5360
-H   -0.8046    0.8909    1.5349
-H    1.2882    1.2483   -1.5229
-H   -0.4916    1.2484   -1.4957
-H    0.4175    2.1391   -0.2514
-H    1.6936    0.8909    1.4968
-H    1.6936   -0.8891    1.4978
-H    2.5642    0.0001    0.2252
-H   -0.4916   -1.2501   -1.4943
-H    1.2882   -1.2501   -1.5214
-H    0.4175   -2.1394   -0.2488
-H   -2.0864   -0.8903   -0.5867
-H   -2.9571    0.0004    0.6849
-H   -2.0864    0.8896   -0.5877
Index: sts/Fragmentations/neohexane/testsuite-neohexane-order1.at
===================================================================
--- tests/Fragmentations/neohexane/testsuite-neohexane-order1.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### neohexane - order 1
-
-AT_SETUP([Fragmentations - neohexane order 1])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=neohexane
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=6
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/neohexane/testsuite-neohexane-order2.at
===================================================================
--- tests/Fragmentations/neohexane/testsuite-neohexane-order2.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### neohexane - order 2
-
-AT_SETUP([Fragmentations - neohexane order 2])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=neohexane
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=11
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/neohexane/testsuite-neohexane-order3.at
===================================================================
--- tests/Fragmentations/neohexane/testsuite-neohexane-order3.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### neohexane - order 3
-
-AT_SETUP([Fragmentations - neohexane order 3])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=neohexane
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=18
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/neohexane/testsuite-neohexane-order4.at
===================================================================
--- tests/Fragmentations/neohexane/testsuite-neohexane-order4.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### neohexane - order 4
-
-AT_SETUP([Fragmentations - neohexane order 4])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=neohexane
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=25
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/neohexane/testsuite-neohexane-order5.at
===================================================================
--- tests/Fragmentations/neohexane/testsuite-neohexane-order5.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### neohexane - order 5
-
-AT_SETUP([Fragmentations - neohexane order 5])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=neohexane
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=29
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/neohexane/testsuite-neohexane-order6.at
===================================================================
--- tests/Fragmentations/neohexane/testsuite-neohexane-order6.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### neohexane - order 6
-
-AT_SETUP([Fragmentations - neohexane order 6])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=neohexane
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=30
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/proline/pre/proline.xyz
===================================================================
--- tests/Fragmentations/proline/pre/proline.xyz	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,19 +1,0 @@
-17
-NCI NSC 46703 2-Pyrrolidinecarboxylic acid, (S)-
-C    1.3674    0.1032    0.0298
-O    1.4766    0.8656    0.9607
-O    2.4457   -0.5467   -0.4355
-C    0.0194   -0.1227   -0.6050
-C   -0.7011   -1.2899    0.0949
-N   -0.8273    1.0773   -0.4301
-C   -2.0129   -0.6836    0.6439
-C   -2.2114    0.5722   -0.2416
-H    3.3100   -0.4048   -0.0256
-H    0.1409   -0.3437   -1.6655
-H   -0.9209   -2.0824   -0.6205
-H   -0.0914   -1.6754    0.9121
-H   -0.8161    1.5708   -1.3101
-H   -2.8421   -1.3797    0.5174
-H   -1.8997   -0.4032    1.6911
-H   -2.8243    1.3125    0.2726
-H   -2.6559    0.3014   -1.1993
Index: sts/Fragmentations/proline/testsuite-proline-order1.at
===================================================================
--- tests/Fragmentations/proline/testsuite-proline-order1.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### proline - order 1
-
-AT_SETUP([Fragmentations - proline order 1])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=proline
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=8
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/proline/testsuite-proline-order2.at
===================================================================
--- tests/Fragmentations/proline/testsuite-proline-order2.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### proline - order 2
-
-AT_SETUP([Fragmentations - proline order 2])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=proline
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=16
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/proline/testsuite-proline-order3.at
===================================================================
--- tests/Fragmentations/proline/testsuite-proline-order3.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### proline - order 3
-
-AT_SETUP([Fragmentations - proline order 3])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=proline
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=26
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/proline/testsuite-proline-order4.at
===================================================================
--- tests/Fragmentations/proline/testsuite-proline-order4.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### proline - order 4
-
-AT_SETUP([Fragmentations - proline order 4])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=proline
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=39
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/proline/testsuite-proline-order5.at
===================================================================
--- tests/Fragmentations/proline/testsuite-proline-order5.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### proline - order 5
-
-AT_SETUP([Fragmentations - proline order 5])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=proline
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=52
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/proline/testsuite-proline-order6.at
===================================================================
--- tests/Fragmentations/proline/testsuite-proline-order6.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### proline - order 6
-
-AT_SETUP([Fragmentations - proline order 6])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=proline
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=64
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/putrescine/pre/putrescine.xyz
===================================================================
--- tests/Fragmentations/putrescine/pre/putrescine.xyz	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,20 +1,0 @@
-18
-NCI NSC 60545 NSC60545 1,4-butanediamine
-N    0.0000    0.0000    0.0000
-C   -1.4400    0.1400    0.0400
-C   -1.8200    1.5800    0.3400
-C   -3.3200    1.7400    0.6400
-C   -4.0200    2.6800   -0.3400
-N   -5.3600    2.9800    0.1200
-H    0.3728    0.5922   -0.7144
-H    0.2371   -0.9511   -0.1980
-H   -1.8305   -0.4915    0.8105
-H   -1.8489   -0.1433   -0.9073
-H   -1.5967    2.1641   -0.5283
-H   -1.2621    1.9127    1.1903
-H   -3.4106    2.1660    1.6173
-H   -3.7850    0.7780    0.5832
-H   -4.0792    2.2039   -1.2964
-H   -3.4614    3.5894   -0.4167
-H   -5.8857    2.1323    0.1908
-H   -5.8057    3.5953   -0.5302
Index: sts/Fragmentations/putrescine/testsuite-putrescine-order1.at
===================================================================
--- tests/Fragmentations/putrescine/testsuite-putrescine-order1.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### putrescine - order 1
-
-AT_SETUP([Fragmentations - putrescine order 1])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=putrescine
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=6
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/putrescine/testsuite-putrescine-order2.at
===================================================================
--- tests/Fragmentations/putrescine/testsuite-putrescine-order2.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### putrescine - order 2
-
-AT_SETUP([Fragmentations - putrescine order 2])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=putrescine
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=11
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/putrescine/testsuite-putrescine-order3.at
===================================================================
--- tests/Fragmentations/putrescine/testsuite-putrescine-order3.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### putrescine - order 3
-
-AT_SETUP([Fragmentations - putrescine order 3])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=putrescine
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=15
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/putrescine/testsuite-putrescine-order4.at
===================================================================
--- tests/Fragmentations/putrescine/testsuite-putrescine-order4.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### putrescine - order 4
-
-AT_SETUP([Fragmentations - putrescine order 4])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=putrescine
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=18
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/putrescine/testsuite-putrescine-order5.at
===================================================================
--- tests/Fragmentations/putrescine/testsuite-putrescine-order5.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### putrescine - order 5
-
-AT_SETUP([Fragmentations - putrescine order 5])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=putrescine
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=20
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/putrescine/testsuite-putrescine-order6.at
===================================================================
--- tests/Fragmentations/putrescine/testsuite-putrescine-order6.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### putrescine - order 6
-
-AT_SETUP([Fragmentations - putrescine order 6])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=putrescine
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=21
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/tartaric_acid/pre/tartaric_acid.xyz
===================================================================
--- tests/Fragmentations/tartaric_acid/pre/tartaric_acid.xyz	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,18 +1,0 @@
-16
-NCI NSC 148314 Uvic acid
-C    0.4795    0.2278   -0.5961
-C   -0.4795    0.2278    0.5961
-C    1.9014    0.2278   -0.0969
-O    0.2532   -0.9390   -1.3895
-C   -1.9014    0.2278    0.0969
-O   -0.2532   -0.9390    1.3894
-O    2.6448   -0.6784   -0.3905
-O    2.3422    1.2345    0.6738
-O   -2.6447   -0.6784    0.3905
-O   -2.3422    1.2345   -0.6738
-H    0.3069    1.1178   -1.2012
-H   -0.3069    1.1177    1.2013
-H    0.4163   -1.7017   -0.8178
-H   -0.4162   -1.7017    0.8178
-H    3.2546    1.2345    0.9941
-H   -3.2546    1.2345   -0.9940
Index: sts/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order1.at
===================================================================
--- tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order1.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### tartaric_acid - order 1
-
-AT_SETUP([Fragmentations - tartaric_acid order 1])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=tartaric_acid
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=10
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 1 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order2.at
===================================================================
--- tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order2.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### tartaric_acid - order 2
-
-AT_SETUP([Fragmentations - tartaric_acid order 2])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=tartaric_acid
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=19
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 2 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order3.at
===================================================================
--- tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order3.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### tartaric_acid - order 3
-
-AT_SETUP([Fragmentations - tartaric_acid order 3])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=tartaric_acid
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=31
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 3 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order4.at
===================================================================
--- tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order4.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### tartaric_acid - order 4
-
-AT_SETUP([Fragmentations - tartaric_acid order 4])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=tartaric_acid
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=47
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 4 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order5.at
===================================================================
--- tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order5.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### tartaric_acid - order 5
-
-AT_SETUP([Fragmentations - tartaric_acid order 5])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=tartaric_acid
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=67
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 5 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: sts/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order6.at
===================================================================
--- tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order6.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ 	(revision )
@@ -1,21 +1,0 @@
-### tartaric_acid - order 6
-
-AT_SETUP([Fragmentations - tartaric_acid order 6])
-AT_KEYWORDS([fragmentation non-convex-envelope])
-
-MOL=tartaric_acid
-DISTANCE="2."
-FILENAME="BondFragment"
-
-FragNo=90
-
-file=${MOL}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${MOL}/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0)
-
-AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-id 0 -f $FILENAME --order 6 --distance $DISTANCE], 0, [stdout], [stderr])
-AT_CHECK([ls ${FRAGMENTPREFIX}*.conf | wc -l], 0, [stdout], [stderr])
-AT_CHECK([grep $FragNo stdout], 0, [stdout], [stderr])
-
-AT_CLEANUP
-
Index: tests/Fragmentations/testsuite.at
===================================================================
--- tests/Fragmentations/testsuite.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Fragmentations/testsuite.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -11,110 +11,116 @@
 
 # fragmentation of 1_2-dimethoxyethane
-m4_include(1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order1.at)
-m4_include(1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order2.at)
-m4_include(1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order3.at)
-m4_include(1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order4.at)
+m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at)
+m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at)
+m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at)
+m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at)
 
 # fragmentation of 1_2-dimethylbenzene
-m4_include(1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order1.at)
-m4_include(1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order2.at)
-m4_include(1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order3.at)
-m4_include(1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order4.at)
+m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at)
+m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at)
+m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at)
+m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at)
 
 # fragmentation of 2-methylcyclohexanone
-m4_include(2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order1.at)
-m4_include(2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order2.at)
-m4_include(2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order3.at)
-m4_include(2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order4.at)
+m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at)
+m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at)
+m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at)
+m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at)
 
 # fragmentation of benzene
-m4_include(benzene/testsuite-benzene-order1.at)
-m4_include(benzene/testsuite-benzene-order2.at)
-m4_include(benzene/testsuite-benzene-order3.at)
-m4_include(benzene/testsuite-benzene-order4.at)
-m4_include(benzene/testsuite-benzene-order5.at)
-m4_include(benzene/testsuite-benzene-order6.at)
+m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at)
+m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at)
+m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at)
+m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at)
+m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at)
+m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at)
 
 # fragmentation of cholesterol
-m4_include(cholesterol/testsuite-cholesterol-order1.at)
-m4_include(cholesterol/testsuite-cholesterol-order2.at)
-m4_include(cholesterol/testsuite-cholesterol-order3.at)
-m4_include(cholesterol/testsuite-cholesterol-order4.at)
+m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at)
+m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at)
+m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at)
+m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at)
 
 # fragmentation of cycloheptane
-m4_include(cycloheptane/testsuite-cycloheptane-order1.at)
-m4_include(cycloheptane/testsuite-cycloheptane-order2.at)
-m4_include(cycloheptane/testsuite-cycloheptane-order3.at)
-m4_include(cycloheptane/testsuite-cycloheptane-order4.at)
-m4_include(cycloheptane/testsuite-cycloheptane-order5.at)
-m4_include(cycloheptane/testsuite-cycloheptane-order6.at)
+m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at)
+m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at)
+m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at)
+m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at)
+m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at)
+m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at)
 
 # fragmentation of dimethyl_bromomalonate
-m4_include(dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order1.at)
-m4_include(dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order2.at)
-m4_include(dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order3.at)
-m4_include(dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order4.at)
-m4_include(dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order5.at)
-m4_include(dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order6.at)
+m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at)
+m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at)
+m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at)
+m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at)
+m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at)
+m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at)
 
 # fragmentation of glucose
-m4_include(glucose/testsuite-glucose-order1.at)
-m4_include(glucose/testsuite-glucose-order2.at)
-m4_include(glucose/testsuite-glucose-order3.at)
-m4_include(glucose/testsuite-glucose-order4.at)
-m4_include(glucose/testsuite-glucose-order5.at)
-m4_include(glucose/testsuite-glucose-order6.at)
+m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at)
+m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at)
+m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at)
+m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at)
+m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at)
+m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at)
 
 # fragmentation of heptan
-m4_include(heptan/testsuite-heptan-order1.at)
-m4_include(heptan/testsuite-heptan-order2.at)
-m4_include(heptan/testsuite-heptan-order3.at)
-m4_include(heptan/testsuite-heptan-order4.at)
+m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at)
+m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at)
+m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at)
+m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at)
 
 # fragmentation of isoleucine
-m4_include(isoleucine/testsuite-isoleucine-order1.at)
-m4_include(isoleucine/testsuite-isoleucine-order2.at)
-m4_include(isoleucine/testsuite-isoleucine-order3.at)
-m4_include(isoleucine/testsuite-isoleucine-order4.at)
-m4_include(isoleucine/testsuite-isoleucine-order5.at)
-m4_include(isoleucine/testsuite-isoleucine-order6.at)
+m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at)
+m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at)
+m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at)
+m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at)
+m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at)
+m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at)
 
 # fragmentation of neohexane
-m4_include(neohexane/testsuite-neohexane-order1.at)
-m4_include(neohexane/testsuite-neohexane-order2.at)
-m4_include(neohexane/testsuite-neohexane-order3.at)
-m4_include(neohexane/testsuite-neohexane-order4.at)
-m4_include(neohexane/testsuite-neohexane-order5.at)
-m4_include(neohexane/testsuite-neohexane-order6.at)
+m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at)
+m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at)
+m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at)
+m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at)
+m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at)
+m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at)
 
 # fragmentation of N_N-dimethylacetamide
-m4_include(N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order1.at)
-m4_include(N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order2.at)
-m4_include(N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order3.at)
-m4_include(N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order4.at)
-m4_include(N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order5.at)
-m4_include(N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order6.at)
+m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at)
+m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at)
+m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at)
+m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at)
+m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at)
+m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at)
 
 # fragmentation of proline
-m4_include(proline/testsuite-proline-order1.at)
-m4_include(proline/testsuite-proline-order2.at)
-m4_include(proline/testsuite-proline-order3.at)
-m4_include(proline/testsuite-proline-order4.at)
-m4_include(proline/testsuite-proline-order5.at)
-m4_include(proline/testsuite-proline-order6.at)
+m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order1.at)
+m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order2.at)
+m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order3.at)
+m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order4.at)
+m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order5.at)
+m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order6.at)
 
 # fragmentation of putrescine 
-m4_include(putrescine/testsuite-putrescine-order1.at)
-m4_include(putrescine/testsuite-putrescine-order2.at)
-m4_include(putrescine/testsuite-putrescine-order3.at)
-m4_include(putrescine/testsuite-putrescine-order4.at)
-m4_include(putrescine/testsuite-putrescine-order5.at)
-m4_include(putrescine/testsuite-putrescine-order6.at)
+m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at)
+m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at)
+m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at)
+m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at)
+m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at)
+m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at)
 
 # fragmentation of tartaric_acid
-m4_include(tartaric_acid/testsuite-tartaric_acid-order1.at)
-m4_include(tartaric_acid/testsuite-tartaric_acid-order2.at)
-m4_include(tartaric_acid/testsuite-tartaric_acid-order3.at)
-m4_include(tartaric_acid/testsuite-tartaric_acid-order4.at)
-m4_include(tartaric_acid/testsuite-tartaric_acid-order5.at)
-m4_include(tartaric_acid/testsuite-tartaric_acid-order6.at)
+m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at)
+m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at)
+m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at)
+m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at)
+m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at)
+m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at)
+
+# Joining of heptan
+m4_include(Joining/heptan/testsuite-joining-heptan.at)
+
+# Analyzing of heptan
+m4_include(Analyzing/heptan/testsuite-analyzing-heptan.at)
Index: tests/Makefile.am
===================================================================
--- tests/Makefile.am	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -1,2 +1,6 @@
-SUBDIRS = CodeChecks regression Fragmentations Tesselations
+SUBDIRS = \
+	CodeChecks \
+	regression \
+	Fragmentations \
+	Tesselations
 
Index: tests/Tesselations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at
===================================================================
--- tests/Tesselations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 file=${mol}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/${mol}/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 
@@ -13,5 +13,5 @@
 	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
 	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
-	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
Index: tests/Tesselations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at
===================================================================
--- tests/Tesselations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 file=${mol}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/${mol}/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 
@@ -13,5 +13,5 @@
 	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
 	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
-	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
Index: tests/Tesselations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at
===================================================================
--- tests/Tesselations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 file=${mol}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/${mol}/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 
@@ -13,5 +13,5 @@
 	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
 	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
-	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
Index: tests/Tesselations/Makefile.am
===================================================================
--- tests/Tesselations/Makefile.am	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -53,5 +53,5 @@
 		esac; \
 	done; \
-	$(SHELL) '$(TESTSUITE)' $$nrjobs $(TESTSUITEFLAGS)
+	$(SHELL) '$(TESTSUITE)' $$nrjobs AUTOTEST_PATH='$(abs_top_builddir)/src' $(TESTSUITEFLAGS)
 
 installcheck-local: atconfig atlocal $(TESTSUITE)
Index: tests/Tesselations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at
===================================================================
--- tests/Tesselations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 file=${mol}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/${mol}/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 
@@ -13,5 +13,5 @@
 	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
 	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
-	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
Index: tests/Tesselations/benzene/testsuite-benzene.at
===================================================================
--- tests/Tesselations/benzene/testsuite-benzene.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/benzene/testsuite-benzene.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 file=${mol}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/${mol}/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 
@@ -13,5 +13,5 @@
 	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
 	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
-	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
Index: tests/Tesselations/cholesterol/testsuite-cholesterol.at
===================================================================
--- tests/Tesselations/cholesterol/testsuite-cholesterol.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/cholesterol/testsuite-cholesterol.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 file=${mol}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/${mol}/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 
@@ -13,5 +13,5 @@
 	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
 	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
-	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
Index: tests/Tesselations/cycloheptane/testsuite-cycloheptane.at
===================================================================
--- tests/Tesselations/cycloheptane/testsuite-cycloheptane.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/cycloheptane/testsuite-cycloheptane.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 file=${mol}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/${mol}/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 
@@ -13,5 +13,5 @@
 	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
 	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
-	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
Index: tests/Tesselations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at
===================================================================
--- tests/Tesselations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 file=${mol}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/${mol}/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 
@@ -13,5 +13,5 @@
 	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
 	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
-	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
Index: tests/Tesselations/glucose/testsuite-glucose.at
===================================================================
--- tests/Tesselations/glucose/testsuite-glucose.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/glucose/testsuite-glucose.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 file=${mol}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/${mol}/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 
@@ -13,5 +13,5 @@
 	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
 	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
-	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
Index: tests/Tesselations/heptan/testsuite-heptan.at
===================================================================
--- tests/Tesselations/heptan/testsuite-heptan.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/heptan/testsuite-heptan.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 file=${mol}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/${mol}/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 
@@ -13,5 +13,5 @@
 	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
 	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
-	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
Index: tests/Tesselations/isoleucine/testsuite-isoleucine.at
===================================================================
--- tests/Tesselations/isoleucine/testsuite-isoleucine.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/isoleucine/testsuite-isoleucine.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 file=${mol}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/${mol}/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 
@@ -13,5 +13,5 @@
 	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
 	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
-	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
Index: tests/Tesselations/molecuilder.in
===================================================================
--- tests/Tesselations/molecuilder.in	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/molecuilder.in	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -20,8 +20,8 @@
 --track-origins=yes \
 --show-reachable=yes \
-"${topdir}/src/molecuilder" \
+"${AUTOTEST_PATH}/molecuilder" \
 ${1+"$@"}
 else
-"${topdir}/src/molecuilder" \
+"${AUTOTEST_PATH}/molecuilder" \
 ${1+"$@"}
 fi
Index: tests/Tesselations/neohexane/testsuite-neohexane.at
===================================================================
--- tests/Tesselations/neohexane/testsuite-neohexane.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/neohexane/testsuite-neohexane.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 file=${mol}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/${mol}/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 
@@ -13,5 +13,5 @@
 	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
 	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
-	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
Index: tests/Tesselations/proline/testsuite-proline.at
===================================================================
--- tests/Tesselations/proline/testsuite-proline.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/proline/testsuite-proline.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 file=${mol}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/${mol}/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 
@@ -13,5 +13,5 @@
 	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
 	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
-	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
Index: tests/Tesselations/putrescine/testsuite-putrescine.at
===================================================================
--- tests/Tesselations/putrescine/testsuite-putrescine.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/putrescine/testsuite-putrescine.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 file=${mol}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/${mol}/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 
@@ -13,5 +13,5 @@
 	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
 	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
-	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
Index: tests/Tesselations/tartaric_acid/testsuite-tartaric_acid.at
===================================================================
--- tests/Tesselations/tartaric_acid/testsuite-tartaric_acid.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/Tesselations/tartaric_acid/testsuite-tartaric_acid.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -7,5 +7,5 @@
 
 file=${mol}.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Tesselations/${mol}/pre/$file $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 
@@ -13,5 +13,5 @@
 	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
 	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
-	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/tests/Tesselations/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
 	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
Index: tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at
===================================================================
--- tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,10 +2,10 @@
 
 AT_SETUP([Analysis - Angular dipole correlation - same aligned])
-AT_KEYWORDS([analysis,correlation,dipole-correlation])
+AT_KEYWORDS([analysis correlation dipole-correlation])
 
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0)
 AT_CHECK([../../molecuilder -i waterbox.xyz -o xyz --fill-void water.xyz --distances "3.1,3.1,3.1" --distance-to-boundary "1." --DoRotate 0], 0, [stdout], [stderr])
 AT_CHECK([../../molecuilder -i waterbox.xyz -o xyz -I --select-all-molecules --dipole-correlation --bin-start -0.5 --bin-width 1. --bin-end 359.5 --output-file waterbox_values.dat --bin-output-file waterbox_histogram.dat], 0, [stdout], [stderr])
-AT_CHECK([file=waterbox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/waterbox_histogram.dat], 0, [ignore], [ignore])
+AT_CHECK([file=waterbox_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/waterbox_histogram.dat], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -13,11 +13,11 @@
 
 AT_SETUP([Analysis - Angular dipole correlation - same aligned but one])
-AT_KEYWORDS([analysis,correlation,dipole-correlation])
+AT_KEYWORDS([analysis correlation dipole-correlation])
 
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0)
 AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz --fill-void water.xyz --distances "3.1,3.1,3.1" --distance-to-boundary "1." --DoRotate 0], 0, [stdout], [stderr])
 AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -I -v 3 --select-atoms-inside-sphere 0.2 --position "5.63,5.71,5.71" --select-atoms-molecules --rotate-around-self 180 --axis "0,1,0"], 0, [stdout], [stderr])
 AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz -I --select-all-molecules --dipole-correlation --bin-start -0.5 --bin-width 1. --bin-end 359.5 --output-file waterbox-mirrored_values.dat --bin-output-file waterbox-mirrored_histogram.dat], 0, [stdout], [stderr])
-AT_CHECK([file=waterbox-mirrored_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/waterbox-mirrored_histogram.dat], 0, [ignore], [ignore])
+AT_CHECK([file=waterbox-mirrored_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/waterbox-mirrored_histogram.dat], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at
===================================================================
--- tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,14 +2,14 @@
 
 AT_SETUP([Analysis - Angular dipole correlation - Empty domain])
-AT_KEYWORDS([analysis,correlation,dipole-correlation])
+AT_KEYWORDS([analysis correlation dipole-correlation])
 AT_CHECK([../../molecuilder -i emptybox.xyz -o xyz --select-molecules-by-formula H2O --dipole-correlation --bin-start 0 --bin-width 1. --bin-end 359 --output-file emptybox_values.dat --bin-output-file emptybox_histogram.dat], 0, [ignore], [ignore])
-AT_CHECK([file=emptybox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-Empty/post/emptybox_histogram.dat], 0, [ignore], [ignore])
+AT_CHECK([file=emptybox_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/AngularDipoleCorrelation-Empty/post/emptybox_histogram.dat], 0, [ignore], [ignore])
 AT_CLEANUP
 
 AT_SETUP([Analysis - Angular dipole correlation - Domain filled with hydrogen])
-AT_KEYWORDS([analysis,correlation,dipole-correlation])
+AT_KEYWORDS([analysis correlation dipole-correlation])
 AT_CHECK([../../molecuilder -i hydrogen.xyz -o xyz --add-atom 1 --domain-position "0,0,0"], 0, [stdout], [stderr])
 AT_CHECK([../../molecuilder -i hydrogenbox.xyz -o xyz --fill-void hydrogen.xyz --distances "3.1,3.1,3.1" --DoRotate 0], 0, [stdout], [stderr])
 AT_CHECK([../../molecuilder -i hydrogenbox.xyz -o xyz --select-molecules-by-formula H2O --dipole-correlation --bin-start 0 --bin-width 1. --bin-end 359 --output-file hydrogenbox_values.dat --bin-output-file hydrogenbox_histogram.dat], 0, [stdout], [stderr])
-AT_CHECK([file=hydrogenbox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-Empty/post/hydrogenbox_histogram.dat], 0, [ignore], [ignore])
+AT_CHECK([file=hydrogenbox_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/AngularDipoleCorrelation-Empty/post/hydrogenbox_histogram.dat], 0, [ignore], [ignore])
 AT_CLEANUP
Index: tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at
===================================================================
--- tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,20 +2,20 @@
 
 AT_SETUP([Analysis - pair correlation range test])
-AT_KEYWORDS([analysis,correlation,pair-correlation])
+AT_KEYWORDS([analysis correlation pair-correlation])
 
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0)
 AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-5.csv --bin-output-file bin_output-5.csv --bin-start 0 --bin-end 5], 0, [stdout], [stderr])
-#AT_CHECK([file=output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/output-5.csv], 0, [ignore], [ignore])
-AT_CHECK([file=bin_output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/bin_output-5.csv], 0, [ignore], [ignore])
+#AT_CHECK([file=output-5.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/output-5.csv], 0, [ignore], [ignore])
+AT_CHECK([file=bin_output-5.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-5.csv], 0, [ignore], [ignore])
 
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0)
 AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-10.csv --bin-output-file bin_output-10.csv --bin-start 5 --bin-end 10], 0, [stdout], [stderr])
-#AT_CHECK([file=output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/output-10.csv], 0, [ignore], [ignore])
-AT_CHECK([file=bin_output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/bin_output-10.csv], 0, [ignore], [ignore])
+#AT_CHECK([file=output-10.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/output-10.csv], 0, [ignore], [ignore])
+AT_CHECK([file=bin_output-10.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-10.csv], 0, [ignore], [ignore])
 
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0)
 AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-20.csv --bin-output-file bin_output-20.csv --bin-start 10 --bin-end 20], 0, [stdout], [stderr])
-#AT_CHECK([file=output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/output-20.csv], 0, [ignore], [ignore])
-AT_CHECK([file=bin_output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/bin_output-20.csv], 0, [ignore], [ignore])
+#AT_CHECK([file=output-20.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/output-20.csv], 0, [ignore], [ignore])
+AT_CHECK([file=bin_output-20.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation-RangeTest/post/bin_output-20.csv], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at
===================================================================
--- tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,11 +2,11 @@
 
 AT_SETUP([Analysis - pair correlation])
-AT_KEYWORDS([analysis,correlation,pair-correlation])
+AT_KEYWORDS([analysis correlation pair-correlation])
 
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation/pre/test.conf .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/pre/test.conf .], 0)
 AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Begin of PairCorrelation" stdout], 0, [ignore], [ignore])
-#AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation/post/output.csv], 0, [ignore], [ignore])
-AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation/post/bin_output.csv], 0, [ignore], [ignore])
+#AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/post/output.csv], 0, [ignore], [ignore])
+AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/post/bin_output.csv], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at
===================================================================
--- tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,11 +2,11 @@
 
 AT_SETUP([Analysis - point correlation])
-AT_KEYWORDS([analysis,correlation,point-correlation])
+AT_KEYWORDS([analysis correlation point-correlation])
 
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PointCorrelation/pre/test.conf .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PointCorrelation/pre/test.conf .], 0)
 AT_CHECK([../../molecuilder -i test.conf  -v 7 --select-all-molecules --point-correlation --elements 1 --position "10., 10., 10." --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Begin of CorrelationToPoint" stdout], 0, [ignore], [ignore])
-#AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PointCorrelation/post/output.csv], 0, [ignore], [ignore])
-AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PointCorrelation/post/bin_output.csv], 0, [ignore], [ignore])
+#AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PointCorrelation/post/output.csv], 0, [ignore], [ignore])
+AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PointCorrelation/post/bin_output.csv], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at
===================================================================
--- tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,7 +2,7 @@
 
 AT_SETUP([Analysis - Principal Axis System])
-AT_KEYWORDS([analysis,correlation,principal-axis-system])
+AT_KEYWORDS([analysis correlation principal-axis-system])
 
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PrincipalAxisSystem/pre/water.xyz .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PrincipalAxisSystem/pre/water.xyz .], 0)
 AT_CHECK([../../molecuilder -i water.xyz -v 3 --select-all-molecules --principal-axis-system], 0, [stdout], [stderr])
 AT_CHECK([egrep " with eigenvalues.*0.512674" stdout], 0, [ignore], [ignore])
Index: tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at
===================================================================
--- tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,11 +2,11 @@
 
 AT_SETUP([Analysis - surface correlation])
-AT_KEYWORDS([analysis,correlation,surface-correlation])
+AT_KEYWORDS([analysis correlation surface-correlation])
 
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/SurfaceCorrelation/pre/test.conf .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/SurfaceCorrelation/pre/test.conf .], 0)
 AT_CHECK([../../molecuilder -i test.conf  -v 3 -I --select-all-molecules --unselect-molecules-by-formula C3H8 --surface-correlation --elements 1 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-width 1. --bin-end 20 --molecule-by-id 0], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Begin of CorrelationToSurface" stdout], 0, [ignore], [ignore])
-#AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/SurfaceCorrelation/post/output.csv], 0, [ignore], [ignore])
-AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/SurfaceCorrelation/post/bin_output.csv], 0, [ignore], [ignore])
+#AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/SurfaceCorrelation/post/output.csv], 0, [ignore], [ignore])
+AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/SurfaceCorrelation/post/bin_output.csv], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Atoms/Add/testsuite-atoms-add.at
===================================================================
--- tests/regression/Atoms/Add/testsuite-atoms-add.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Atoms/Add/testsuite-atoms-add.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,19 +2,19 @@
 
 AT_SETUP([Atoms - adding atom])
-AT_KEYWORDS([atoms,add-atom])
+AT_KEYWORDS([atoms add-atom])
 AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10."], 0, [ignore], [ignore])
-AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.conf], 0, [ignore], [ignore])
-AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.data], 0, [ignore], [ignore])
-AT_CHECK([file=test.in; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.in], 0, [ignore], [ignore])
-AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.pdb], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.data], 0, [ignore], [ignore])
+AT_CHECK([file=test.in; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.in], 0, [ignore], [ignore])
+AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.pdb], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.xyz], 0, [ignore], [ignore])
 AT_CLEANUP
 
 
 AT_SETUP([Atoms - adding atom with Undo])
-AT_KEYWORDS([atoms,add-atom,undo])
+AT_KEYWORDS([atoms add-atom undo])
 
 AT_CHECK([../../molecuilder -i empty.conf -o pcp -a 1 --domain-position "10., 10., 10." --undo], 0, [ignore], [ignore])
-AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/empty.conf], 0, [ignore], [ignore])
+AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/empty.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -22,12 +22,12 @@
 
 AT_SETUP([Atoms - adding atom with Redo])
-AT_KEYWORDS([atoms,add-atom,redo])
+AT_KEYWORDS([atoms add-atom redo])
 
 AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10." --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.conf], 0, [ignore], [ignore])
-AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.data], 0, [ignore], [ignore])
-AT_CHECK([file=test.in; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.in], 0, [ignore], [ignore])
-AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.pdb], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.data], 0, [ignore], [ignore])
+AT_CHECK([file=test.in; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.in], 0, [ignore], [ignore])
+AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.pdb], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -35,5 +35,5 @@
 
 AT_SETUP([Atoms - adding outside boundary fails])
-AT_KEYWORDS([atoms,boundary,add-atom])
+AT_KEYWORDS([atoms boundary add-atom])
 
 AT_CHECK([../../molecuilder -i test2.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "0., 0., -1."], 134, [ignore], [ignore])
Index: tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at
===================================================================
--- tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,11 +2,11 @@
 
 AT_SETUP([Atoms - Changing element])
-AT_KEYWORDS([atoms,change-element])
+AT_KEYWORDS([atoms change-element])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/ChangeElement/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-atom-by-id 0 -E 6 ], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/post/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/ChangeElement/post/test.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -14,11 +14,11 @@
 
 AT_SETUP([Atoms - Changing element with Undo])
-AT_KEYWORDS([atoms,change-element,undo])
+AT_KEYWORDS([atoms change-element undo])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/ChangeElement/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-atom-by-id 0 -E 6 --undo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/post/test-undo.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/ChangeElement/post/test-undo.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -26,11 +26,11 @@
 
 AT_SETUP([Atoms - Changing element with Redo])
-AT_KEYWORDS([atoms,change-element,redo])
+AT_KEYWORDS([atoms change-element redo])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/ChangeElement/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-atom-by-id 0 -E 6 --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/post/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/ChangeElement/post/test.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Atoms/Remove/testsuite-atoms-remove.at
===================================================================
--- tests/regression/Atoms/Remove/testsuite-atoms-remove.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Atoms/Remove/testsuite-atoms-remove.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,13 +2,13 @@
 
 AT_SETUP([Atoms - Atom removal])
-AT_KEYWORDS([atoms,remove-atom])
+AT_KEYWORDS([atoms remove-atom])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Remove/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  -o mpqc pcp xyz --select-atom-by-id 0 -r], 0, [ignore], [ignore])
-AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/test.conf], 0, [ignore], [ignore])
-AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/test.in], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/tests/regression/Atoms/Remove/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/tests/regression/Atoms/Remove/post/test.in], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Remove/post/test.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -16,11 +16,11 @@
 
 AT_SETUP([Atoms - Atom removal with Undo])
-AT_KEYWORDS([atoms,remove-atom,undo])
+AT_KEYWORDS([atoms remove-atom undo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Remove/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -r --undo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/pre/test.conf], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Remove/pre/test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -28,11 +28,11 @@
 
 AT_SETUP([Atoms - Atom removal with Redo])
-AT_KEYWORDS([atoms,remove-atom,redo])
+AT_KEYWORDS([atoms remove-atom redo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Remove/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -r --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Remove/post/test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at
===================================================================
--- tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,21 +2,21 @@
 
 AT_SETUP([Atoms - Removing cuboid of atoms])
-AT_KEYWORDS([atoms,remove-atom])
+AT_KEYWORDS([atoms remove-atom])
 
 file=test-withoutcuboid.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
 
 file=test-cuboid.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore])
 AT_CHECK([cat test-cuboid.xyz-sorted test-withoutcuboid.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/post/test.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test.xyz-sorted], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -24,17 +24,17 @@
 
 AT_SETUP([Atoms - Removing cuboid of atoms with Undo])
-AT_KEYWORDS([atoms,remove-atom,undo])
+AT_KEYWORDS([atoms remove-atom undo])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/$file], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/$file], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/$file], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/$file], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -42,21 +42,21 @@
 
 AT_SETUP([Atoms - Removing cuboid of atoms with Redo])
-AT_KEYWORDS([atoms,remove-atom,redo])
+AT_KEYWORDS([atoms remove-atom redo])
 
 file=test-withoutcuboid.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
 
 file=test-cuboid.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore])
 AT_CHECK([cat test-cuboid.xyz-sorted test-withoutcuboid.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/post/test.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test.xyz-sorted], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at
===================================================================
--- tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,21 +2,21 @@
 
 AT_SETUP([Atoms - Removing sphere of atoms])
-AT_KEYWORDS([atoms,remove-atom])
+AT_KEYWORDS([atoms remove-atom])
 
 file=test-withoutsphere.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
 
 file=test-sphere.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore])
 AT_CHECK([cat test-sphere.xyz-sorted test-withoutsphere.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/post/test.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test.xyz-sorted], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -24,17 +24,17 @@
 
 AT_SETUP([Atoms - Removing sphere of atoms with Undo])
-AT_KEYWORDS([atoms,remove-atom,undo])
+AT_KEYWORDS([atoms remove-atom undo])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/$file], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/$file], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/$file], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/$file], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -42,21 +42,21 @@
 
 AT_SETUP([Atoms - Removing sphere of atoms with Redo])
-AT_KEYWORDS([atoms,remove-atom,redo])
+AT_KEYWORDS([atoms remove-atom redo])
 
 file=test-withoutsphere.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
 
 file=test-sphere.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore])
 AT_CHECK([cat test-sphere.xyz-sorted test-withoutsphere.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/post/test.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test.xyz-sorted], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at
===================================================================
--- tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,9 +2,9 @@
 
 AT_SETUP([Atoms - Save selected atoms])
-AT_KEYWORDS([atoms,save,selection,save-selected-atoms])
+AT_KEYWORDS([atoms save selection save-selected-atoms])
 
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/SaveSelectedAtoms/pre/test.xyz .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/SaveSelectedAtoms/pre/test.xyz .], 0)
 AT_CHECK([../../molecuilder -i test.xyz --select-atom-by-id 0 --save-selected-atoms testsave.xyz], 0, [stdout], [stderr])
-AT_CHECK([file=testsave.xyz; diff -I '.*Created by.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/SaveSelectedAtoms/post/testsave.xyz], 0, [ignore], [ignore])
+AT_CHECK([file=testsave.xyz; diff -I '.*Created by.*' $file ${abs_top_srcdir}/tests/regression/Atoms/SaveSelectedAtoms/post/testsave.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Atoms/Translation/testsuite-atoms-translation.at
===================================================================
--- tests/regression/Atoms/Translation/testsuite-atoms-translation.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Atoms/Translation/testsuite-atoms-translation.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,11 +2,11 @@
 
 AT_SETUP([Atoms - Translation])
-AT_KEYWORDS([atoms,translate-atoms])
+AT_KEYWORDS([atoms translate-atoms])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Translation/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Translation/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-all-atoms -t "1,0,0"], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Translation/post/test-shifted.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Translation/post/test-shifted.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -14,11 +14,11 @@
 
 AT_SETUP([Atoms - Translation with Undo])
-AT_KEYWORDS([atoms,translate-atoms,undo])
+AT_KEYWORDS([atoms translate-atoms undo])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Translation/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Translation/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-all-atoms -t "1,0,0" --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Translation/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Translation/pre/test.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -26,11 +26,11 @@
 
 AT_SETUP([Atoms - Translation with Redo])
-AT_KEYWORDS([atoms,translate-atoms,redo])
+AT_KEYWORDS([atoms translate-atoms redo])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Translation/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Translation/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-all-atoms -t "1,0,0" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Translation/post/test-shifted.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Translation/post/test-shifted.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Domain/AddEmptyBoundary/post/test-undo.conf
===================================================================
--- tests/regression/Domain/AddEmptyBoundary/post/test-undo.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Domain/AddEmptyBoundary/post/test-undo.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,73 @@
+# ParallelCarParinello - main configuration file - created with molecuilder
+
+mainname	pcp	# programm name (for runtime files)
+defaultpath	not specified	# where to put files during runtime
+pseudopotpath	not specified	# where to find pseudopotentials
+
+ProcPEGamma	8	# for parallel computing: share constants
+ProcPEPsi	1	# for parallel computing: share wave functions
+DoOutVis	0	# Output data for OpenDX
+DoOutMes	1	# Output data for measurements
+DoOutOrbitals	0	# Output all Orbitals
+DoOutCurr	0	# Ouput current density for OpenDx
+DoOutNICS	0	# Output Nucleus independent current shieldings
+DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
+DoFullCurrent	0	# Do full perturbation
+DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
+Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
+CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
+SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
+VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
+VectorCut	0	# Cut plane axis value
+AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
+Seed		1	# initial value for random seed for Psi coefficients
+
+MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
+Deltat	0.01	# time per MD step
+OutVisStep	10	# Output visual data every ...th step
+OutSrcStep	5	# Output "restart" data every ..th step
+TargetTemp	0.000950045	# Target temperature
+MaxPsiStep	3	# number of Minimisation steps per state (0 - default)
+EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
+
+# Values specifying when to stop
+MaxMinStep	100	# Maximum number of steps
+RelEpsTotalE	1e-07	# relative change in total energy
+RelEpsKineticE	1e-05	# relative change in kinetic energy
+MaxMinStopStep	1	# check every ..th steps
+MaxMinGapStopStep	1	# check every ..th steps
+
+# Values specifying when to stop for INIT, otherwise same as above
+MaxInitMinStep	100	# Maximum number of steps
+InitRelEpsTotalE	1e-05	# relative change in total energy
+InitRelEpsKineticE	0.0001	# relative change in kinetic energy
+InitMaxMinStopStep	1	# check every ..th steps
+InitMaxMinGapStopStep	1	# check every ..th steps
+
+BoxLength			# (Length of a unit cell)
+20	
+0	20	
+0	0	20	
+
+ECut		128	# energy cutoff for discretization in Hartrees
+MaxLevel	5	# number of different levels in the code, >=2
+Level0Factor	2	# factor by which node number increases from S to 0 level
+RiemannTensor	0	# (Use metric)
+PsiType		0	# 0 - doubly occupied, 1 - SpinUp,SpinDown
+MaxPsiDouble	1	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	1	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	1	# here: specifying maximum number of SpinDown-states
+AddPsis		0	# Additional unoccupied Psis for bandgap determination
+
+RCut		20	# R-cut for the ewald summation
+StructOpt	0	# Do structure optimization beforehand
+IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
+RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
+MaxTypes	1	# maximum number of different ion types
+
+# Ion type data (PP = PseudoPotential, Z = atomic number)
+#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
+Ion_Type1	2	1	1.0	3	3	1.00800000000	Hydrogen	H
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type1_1	10.000000000	10.000000000	10.000000000	0 # molecule nr 0
+Ion_Type1_2	11.000000000	10.000000000	12.000000000	0 # molecule nr 1
Index: tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at
===================================================================
--- tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,12 +2,12 @@
 
 AT_SETUP([Domain - center and add empty boundary])
-AT_KEYWORDS([domain,add-empty-boundary])
+AT_KEYWORDS([domain add-empty-boundary])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/AddEmptyBoundary/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/AddEmptyBoundary/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  -c "5, 10, 15"], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/AddEmptyBoundary/post/test.conf], 0, [stdout], [stderr])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/AddEmptyBoundary/post/test.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
@@ -15,13 +15,12 @@
 
 AT_SETUP([Domain - center and add empty boundary with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([domain,add-empty-boundar,undo])
+AT_KEYWORDS([domain add-empty-boundary undo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/AddEmptyBoundary/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/AddEmptyBoundary/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  -c "5, 10, 15" --undo], 0, [stdout], [stderr])
-AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/AddEmptyBoundary/post/test.conf], 0, [stdout], [stderr])
+AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/AddEmptyBoundary/post/test-undo.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
@@ -29,13 +28,12 @@
 
 AT_SETUP([Domain - center and add empty boundary with Redo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([domain,add-empty-boundary,redo])
+AT_KEYWORDS([domain add-empty-boundary redo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/AddEmptyBoundary/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/AddEmptyBoundary/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  -c "5, 10, 15" --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/AddEmptyBoundary/post/test.conf], 0, [stdout], [stderr])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/AddEmptyBoundary/post/test.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
Index: tests/regression/Domain/BoundInBox/post/test-undo.conf
===================================================================
--- tests/regression/Domain/BoundInBox/post/test-undo.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Domain/BoundInBox/post/test-undo.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,73 @@
+# ParallelCarParinello - main configuration file - created with molecuilder
+
+mainname	pcp	# programm name (for runtime files)
+defaultpath	not specified	# where to put files during runtime
+pseudopotpath	not specified	# where to find pseudopotentials
+
+ProcPEGamma	8	# for parallel computing: share constants
+ProcPEPsi	1	# for parallel computing: share wave functions
+DoOutVis	0	# Output data for OpenDX
+DoOutMes	1	# Output data for measurements
+DoOutOrbitals	0	# Output all Orbitals
+DoOutCurr	0	# Ouput current density for OpenDx
+DoOutNICS	0	# Output Nucleus independent current shieldings
+DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
+DoFullCurrent	0	# Do full perturbation
+DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
+Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
+CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
+SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
+VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
+VectorCut	0	# Cut plane axis value
+AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
+Seed		1	# initial value for random seed for Psi coefficients
+
+MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
+Deltat	0.01	# time per MD step
+OutVisStep	10	# Output visual data every ...th step
+OutSrcStep	5	# Output "restart" data every ..th step
+TargetTemp	0.000950045	# Target temperature
+MaxPsiStep	3	# number of Minimisation steps per state (0 - default)
+EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
+
+# Values specifying when to stop
+MaxMinStep	100	# Maximum number of steps
+RelEpsTotalE	1e-07	# relative change in total energy
+RelEpsKineticE	1e-05	# relative change in kinetic energy
+MaxMinStopStep	1	# check every ..th steps
+MaxMinGapStopStep	1	# check every ..th steps
+
+# Values specifying when to stop for INIT, otherwise same as above
+MaxInitMinStep	100	# Maximum number of steps
+InitRelEpsTotalE	1e-05	# relative change in total energy
+InitRelEpsKineticE	0.0001	# relative change in kinetic energy
+InitMaxMinStopStep	1	# check every ..th steps
+InitMaxMinGapStopStep	1	# check every ..th steps
+
+BoxLength			# (Length of a unit cell)
+5	
+0	5	
+0	0	5	
+
+ECut		128	# energy cutoff for discretization in Hartrees
+MaxLevel	5	# number of different levels in the code, >=2
+Level0Factor	2	# factor by which node number increases from S to 0 level
+RiemannTensor	0	# (Use metric)
+PsiType		0	# 0 - doubly occupied, 1 - SpinUp,SpinDown
+MaxPsiDouble	1	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	1	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	1	# here: specifying maximum number of SpinDown-states
+AddPsis		0	# Additional unoccupied Psis for bandgap determination
+
+RCut		20	# R-cut for the ewald summation
+StructOpt	0	# Do structure optimization beforehand
+IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
+RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
+MaxTypes	1	# maximum number of different ion types
+
+# Ion type data (PP = PseudoPotential, Z = atomic number)
+#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
+Ion_Type1	2	1	1.0	3	3	1.00800000000	Hydrogen	H
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type1_1	10.000000000	10.000000000	10.000000000	0 # molecule nr 0
+Ion_Type1_2	11.000000000	10.000000000	12.000000000	0 # molecule nr 1
Index: tests/regression/Domain/BoundInBox/post/test.conf
===================================================================
--- tests/regression/Domain/BoundInBox/post/test.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Domain/BoundInBox/post/test.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,73 @@
+# ParallelCarParinello - main configuration file - created with molecuilder
+
+mainname	pcp	# programm name (for runtime files)
+defaultpath	not specified	# where to put files during runtime
+pseudopotpath	not specified	# where to find pseudopotentials
+
+ProcPEGamma	8	# for parallel computing: share constants
+ProcPEPsi	1	# for parallel computing: share wave functions
+DoOutVis	0	# Output data for OpenDX
+DoOutMes	1	# Output data for measurements
+DoOutOrbitals	0	# Output all Orbitals
+DoOutCurr	0	# Ouput current density for OpenDx
+DoOutNICS	0	# Output Nucleus independent current shieldings
+DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
+DoFullCurrent	0	# Do full perturbation
+DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
+Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
+CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
+SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
+VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
+VectorCut	0	# Cut plane axis value
+AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
+Seed		1	# initial value for random seed for Psi coefficients
+
+MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
+Deltat	0.01	# time per MD step
+OutVisStep	10	# Output visual data every ...th step
+OutSrcStep	5	# Output "restart" data every ..th step
+TargetTemp	0.000950045	# Target temperature
+MaxPsiStep	3	# number of Minimisation steps per state (0 - default)
+EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
+
+# Values specifying when to stop
+MaxMinStep	100	# Maximum number of steps
+RelEpsTotalE	1e-07	# relative change in total energy
+RelEpsKineticE	1e-05	# relative change in kinetic energy
+MaxMinStopStep	1	# check every ..th steps
+MaxMinGapStopStep	1	# check every ..th steps
+
+# Values specifying when to stop for INIT, otherwise same as above
+MaxInitMinStep	100	# Maximum number of steps
+InitRelEpsTotalE	1e-05	# relative change in total energy
+InitRelEpsKineticE	0.0001	# relative change in kinetic energy
+InitMaxMinStopStep	1	# check every ..th steps
+InitMaxMinGapStopStep	1	# check every ..th steps
+
+BoxLength			# (Length of a unit cell)
+5	
+0	5	
+0	0	5	
+
+ECut		128	# energy cutoff for discretization in Hartrees
+MaxLevel	5	# number of different levels in the code, >=2
+Level0Factor	2	# factor by which node number increases from S to 0 level
+RiemannTensor	0	# (Use metric)
+PsiType		0	# 0 - doubly occupied, 1 - SpinUp,SpinDown
+MaxPsiDouble	1	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	1	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	1	# here: specifying maximum number of SpinDown-states
+AddPsis		0	# Additional unoccupied Psis for bandgap determination
+
+RCut		20	# R-cut for the ewald summation
+StructOpt	0	# Do structure optimization beforehand
+IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
+RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
+MaxTypes	1	# maximum number of different ion types
+
+# Ion type data (PP = PseudoPotential, Z = atomic number)
+#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
+Ion_Type1	2	1	1.0	3	3	1.00800000000	Hydrogen	H
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type1_1	0.000000000	0.000000000	0.000000000	0 # molecule nr 0
+Ion_Type1_2	1.000000000	0.000000000	2.000000000	0 # molecule nr 1
Index: tests/regression/Domain/BoundInBox/pre/test.conf
===================================================================
--- tests/regression/Domain/BoundInBox/pre/test.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Domain/BoundInBox/pre/test.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,73 @@
+# ParallelCarParinello - main configuration file - created with molecuilder
+
+mainname	pcp	# programm name (for runtime files)
+defaultpath	not specified	# where to put files during runtime
+pseudopotpath	not specified	# where to find pseudopotentials
+
+ProcPEGamma	8	# for parallel computing: share constants
+ProcPEPsi	1	# for parallel computing: share wave functions
+DoOutVis	0	# Output data for OpenDX
+DoOutMes	1	# Output data for measurements
+DoOutOrbitals	0	# Output all Orbitals
+DoOutCurr	0	# Ouput current density for OpenDx
+DoOutNICS	0	# Output Nucleus independent current shieldings
+DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
+DoFullCurrent	0	# Do full perturbation
+DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
+Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
+CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
+SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
+VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
+VectorCut	0	# Cut plane axis value
+AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
+Seed		1	# initial value for random seed for Psi coefficients
+
+MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
+Deltat	0.01	# time per MD step
+OutVisStep	10	# Output visual data every ...th step
+OutSrcStep	5	# Output "restart" data every ..th step
+TargetTemp	0.000950045	# Target temperature
+MaxPsiStep	0	# number of Minimisation steps per state (0 - default)
+EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
+
+# Values specifying when to stop
+MaxMinStep	100	# Maximum number of steps
+RelEpsTotalE	1e-07	# relative change in total energy
+RelEpsKineticE	1e-05	# relative change in kinetic energy
+MaxMinStopStep	0	# check every ..th steps
+MaxMinGapStopStep	0	# check every ..th steps
+
+# Values specifying when to stop for INIT, otherwise same as above
+MaxInitMinStep	100	# Maximum number of steps
+InitRelEpsTotalE	1e-05	# relative change in total energy
+InitRelEpsKineticE	0.0001	# relative change in kinetic energy
+InitMaxMinStopStep	0	# check every ..th steps
+InitMaxMinGapStopStep	0	# check every ..th steps
+
+BoxLength			# (Length of a unit cell)
+5	
+0	5	
+0	0	5	
+
+ECut		128	# energy cutoff for discretization in Hartrees
+MaxLevel	5	# number of different levels in the code, >=2
+Level0Factor	2	# factor by which node number increases from S to 0 level
+RiemannTensor	0	# (Use metric)
+PsiType		0	# 0 - doubly occupied, 1 - SpinUp,SpinDown
+MaxPsiDouble	0	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	0	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	0	# here: specifying maximum number of SpinDown-states
+AddPsis		0	# Additional unoccupied Psis for bandgap determination
+
+RCut		20	# R-cut for the ewald summation
+StructOpt	0	# Do structure optimization beforehand
+IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
+RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
+MaxTypes	1	# maximum number of different ion types
+
+# Ion type data (PP = PseudoPotential, Z = atomic number)
+#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
+Ion_Type1	2	1	1.0	3	3	1.00800000000	Hydrogen	H
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type1_1	10.000000000	10.000000000	10.000000000	0 # molecule nr 0
+Ion_Type1_2	11.000000000	10.000000000	12.000000000	0 # molecule nr 0
Index: tests/regression/Domain/BoundInBox/testsuite-domain-bound-in-box.at
===================================================================
--- tests/regression/Domain/BoundInBox/testsuite-domain-bound-in-box.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Domain/BoundInBox/testsuite-domain-bound-in-box.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,36 @@
+### bound atoms in defined domain
+
+AT_SETUP([Domain - bounding in domain])
+AT_KEYWORDS([domain bound-in-box])
+
+file=test.conf
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/BoundInBox/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file --bound-in-box], 0, [stdout], [stderr])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/BoundInBox/post/test.conf], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
+
+AT_SETUP([Domain - bounding in domain with Undo])
+AT_KEYWORDS([domain bound-in-box undo])
+
+file=test.conf
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/BoundInBox/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file --bound-in-box --undo], 0, [stdout], [stderr])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/BoundInBox/post/test-undo.conf], 0, [stdout], [stderr])
+
+AT_CLEANUP
+
+
+AT_SETUP([Domain - bounding in domain with Redo])
+AT_KEYWORDS([domain bound-in-box redo])
+
+file=test.conf
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/BoundInBox/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file --bound-in-box --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/BoundInBox/post/test.conf], 0, [stdout], [stderr])
+
+AT_CLEANUP
Index: tests/regression/Domain/CenterInBox/post/test-undo.conf
===================================================================
--- tests/regression/Domain/CenterInBox/post/test-undo.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Domain/CenterInBox/post/test-undo.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,73 @@
+# ParallelCarParinello - main configuration file - created with molecuilder
+
+mainname	pcp	# programm name (for runtime files)
+defaultpath	not specified	# where to put files during runtime
+pseudopotpath	not specified	# where to find pseudopotentials
+
+ProcPEGamma	8	# for parallel computing: share constants
+ProcPEPsi	1	# for parallel computing: share wave functions
+DoOutVis	0	# Output data for OpenDX
+DoOutMes	1	# Output data for measurements
+DoOutOrbitals	0	# Output all Orbitals
+DoOutCurr	0	# Ouput current density for OpenDx
+DoOutNICS	0	# Output Nucleus independent current shieldings
+DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
+DoFullCurrent	0	# Do full perturbation
+DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
+Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
+CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
+SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
+VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
+VectorCut	0	# Cut plane axis value
+AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
+Seed		1	# initial value for random seed for Psi coefficients
+
+MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
+Deltat	0.01	# time per MD step
+OutVisStep	10	# Output visual data every ...th step
+OutSrcStep	5	# Output "restart" data every ..th step
+TargetTemp	0.000950045	# Target temperature
+MaxPsiStep	3	# number of Minimisation steps per state (0 - default)
+EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
+
+# Values specifying when to stop
+MaxMinStep	100	# Maximum number of steps
+RelEpsTotalE	1e-07	# relative change in total energy
+RelEpsKineticE	1e-05	# relative change in kinetic energy
+MaxMinStopStep	1	# check every ..th steps
+MaxMinGapStopStep	1	# check every ..th steps
+
+# Values specifying when to stop for INIT, otherwise same as above
+MaxInitMinStep	100	# Maximum number of steps
+InitRelEpsTotalE	1e-05	# relative change in total energy
+InitRelEpsKineticE	0.0001	# relative change in kinetic energy
+InitMaxMinStopStep	1	# check every ..th steps
+InitMaxMinGapStopStep	1	# check every ..th steps
+
+BoxLength			# (Length of a unit cell)
+20	
+0	20	
+0	0	20	
+
+ECut		128	# energy cutoff for discretization in Hartrees
+MaxLevel	5	# number of different levels in the code, >=2
+Level0Factor	2	# factor by which node number increases from S to 0 level
+RiemannTensor	0	# (Use metric)
+PsiType		0	# 0 - doubly occupied, 1 - SpinUp,SpinDown
+MaxPsiDouble	1	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	1	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	1	# here: specifying maximum number of SpinDown-states
+AddPsis		0	# Additional unoccupied Psis for bandgap determination
+
+RCut		20	# R-cut for the ewald summation
+StructOpt	0	# Do structure optimization beforehand
+IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
+RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
+MaxTypes	1	# maximum number of different ion types
+
+# Ion type data (PP = PseudoPotential, Z = atomic number)
+#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
+Ion_Type1	2	1	1.0	3	3	1.00800000000	Hydrogen	H
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type1_1	10.000000000	10.000000000	10.000000000	0 # molecule nr 0
+Ion_Type1_2	11.000000000	10.000000000	12.000000000	0 # molecule nr 1
Index: tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at
===================================================================
--- tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,12 +2,12 @@
 
 AT_SETUP([Domain - setting and centering in domain])
-AT_KEYWORDS([domain,center-in-box])
+AT_KEYWORDS([domain center-in-box])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/CenterInBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/CenterInBox/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  -b "15, 0, 15, 0, 0, 15"], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/CenterInBox/post/test.conf], 0, [stdout], [stderr])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/CenterInBox/post/test.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
@@ -15,13 +15,12 @@
 
 AT_SETUP([Domain - setting and centering in domain with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([domain,center-in-box,undo])
+AT_KEYWORDS([domain center-in-box undo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/CenterInBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/CenterInBox/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  -b "15, 0, 15, 0, 0, 15" --undo], 0, [stdout], [stderr])
-AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/CenterInBox/post/test.conf], 0, [stdout], [stderr])
+AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/CenterInBox/post/test-undo.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
@@ -29,13 +28,12 @@
 
 AT_SETUP([Domain - setting and centering in domain with Redo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([domain,center-in-box,redo])
+AT_KEYWORDS([domain center-in-box redo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/CenterInBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/CenterInBox/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  -b "15, 0, 15, 0, 0, 15" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/CenterInBox/post/test.conf], 0, [stdout], [stderr])
+AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/CenterInBox/post/test.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
Index: tests/regression/Domain/CenterOnEdge/post/test-undo.conf
===================================================================
--- tests/regression/Domain/CenterOnEdge/post/test-undo.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Domain/CenterOnEdge/post/test-undo.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,73 @@
+# ParallelCarParinello - main configuration file - created with molecuilder
+
+mainname	pcp	# programm name (for runtime files)
+defaultpath	not specified	# where to put files during runtime
+pseudopotpath	not specified	# where to find pseudopotentials
+
+ProcPEGamma	8	# for parallel computing: share constants
+ProcPEPsi	1	# for parallel computing: share wave functions
+DoOutVis	0	# Output data for OpenDX
+DoOutMes	1	# Output data for measurements
+DoOutOrbitals	0	# Output all Orbitals
+DoOutCurr	0	# Ouput current density for OpenDx
+DoOutNICS	0	# Output Nucleus independent current shieldings
+DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
+DoFullCurrent	0	# Do full perturbation
+DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
+Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
+CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
+SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
+VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
+VectorCut	0	# Cut plane axis value
+AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
+Seed		1	# initial value for random seed for Psi coefficients
+
+MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
+Deltat	0.01	# time per MD step
+OutVisStep	10	# Output visual data every ...th step
+OutSrcStep	5	# Output "restart" data every ..th step
+TargetTemp	0.000950045	# Target temperature
+MaxPsiStep	3	# number of Minimisation steps per state (0 - default)
+EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
+
+# Values specifying when to stop
+MaxMinStep	100	# Maximum number of steps
+RelEpsTotalE	1e-07	# relative change in total energy
+RelEpsKineticE	1e-05	# relative change in kinetic energy
+MaxMinStopStep	1	# check every ..th steps
+MaxMinGapStopStep	1	# check every ..th steps
+
+# Values specifying when to stop for INIT, otherwise same as above
+MaxInitMinStep	100	# Maximum number of steps
+InitRelEpsTotalE	1e-05	# relative change in total energy
+InitRelEpsKineticE	0.0001	# relative change in kinetic energy
+InitMaxMinStopStep	1	# check every ..th steps
+InitMaxMinGapStopStep	1	# check every ..th steps
+
+BoxLength			# (Length of a unit cell)
+20	
+0	20	
+0	0	20	
+
+ECut		128	# energy cutoff for discretization in Hartrees
+MaxLevel	5	# number of different levels in the code, >=2
+Level0Factor	2	# factor by which node number increases from S to 0 level
+RiemannTensor	0	# (Use metric)
+PsiType		0	# 0 - doubly occupied, 1 - SpinUp,SpinDown
+MaxPsiDouble	1	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	1	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	1	# here: specifying maximum number of SpinDown-states
+AddPsis		0	# Additional unoccupied Psis for bandgap determination
+
+RCut		20	# R-cut for the ewald summation
+StructOpt	0	# Do structure optimization beforehand
+IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
+RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
+MaxTypes	1	# maximum number of different ion types
+
+# Ion type data (PP = PseudoPotential, Z = atomic number)
+#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
+Ion_Type1	2	1	1.0	3	3	1.00800000000	Hydrogen	H
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type1_1	10.000000000	10.000000000	10.000000000	0 # molecule nr 0
+Ion_Type1_2	11.000000000	10.000000000	12.000000000	0 # molecule nr 1
Index: tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at
===================================================================
--- tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,12 +2,12 @@
 
 AT_SETUP([Domain - set domain to minimum size])
-AT_KEYWORDS([domain,center-edge])
+AT_KEYWORDS([domain center-edge])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/CenterOnEdge/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/CenterOnEdge/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file  -O], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file -O], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/CenterOnEdge/post/test.conf], 0, [stdout], [stderr])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/CenterOnEdge/post/test.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
@@ -15,13 +15,12 @@
 
 AT_SETUP([Domain - set domain to minimum size with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([domain,center-edge,undo])
+AT_KEYWORDS([domain center-edge undo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/CenterOnEdge/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/CenterOnEdge/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file  -O --undo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file -O --undo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/CenterOnEdge/post/test.conf], 0, [stdout], [stderr])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/CenterOnEdge/post/test-undo.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
@@ -29,13 +28,12 @@
 
 AT_SETUP([Domain - set domain to minimum size with Redo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([domain,center-edge,redo])
+AT_KEYWORDS([domain center-edge redo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/CenterOnEdge/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/CenterOnEdge/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file  -O --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file -O --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/CenterOnEdge/post/test.conf], 0, [stdout], [stderr])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/CenterOnEdge/post/test.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
Index: tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at
===================================================================
--- tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,10 +2,10 @@
 
 AT_SETUP([Domain - defining simulation domain])
-AT_KEYWORDS([domain,change-box])
+AT_KEYWORDS([domain change-box])
 
 AT_CHECK([../../molecuilder -i test.conf  -o pcp -B "10, 0, 10, 0, 0, 10"], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([fgrep "BoxLength" test.conf], 0, [ignore], [ignore])
-AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/ChangeBox/post/test.conf], 0, [stdout], [stderr])
+AT_CHECK([diff test.conf ${abs_top_srcdir}/tests/regression/Domain/ChangeBox/post/test.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
@@ -13,11 +13,10 @@
 
 AT_SETUP([Domain - defining simulation domain])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([domain,change-box,undo])
+AT_KEYWORDS([domain change-box undo])
 
 AT_CHECK([../../molecuilder -i test.conf  -o pcp -B "10, 0, 10, 0, 0, 10" --undo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([fgrep "BoxLength" test.conf], 0, [ignore], [ignore])
-AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/ChangeBox/post/test-undo.conf], 0, [stdout], [stderr])
+AT_CHECK([diff test.conf ${abs_top_srcdir}/tests/regression/Domain/ChangeBox/post/test-undo.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
@@ -25,11 +24,10 @@
 
 AT_SETUP([Domain - defining simulation domain])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([domain,change-box,redo])
+AT_KEYWORDS([domain change-box redo])
 
 AT_CHECK([../../molecuilder -i test.conf  -o pcp -B "10, 0, 10, 0, 0, 10" --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([fgrep "BoxLength" test.conf], 0, [ignore], [ignore])
-AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/ChangeBox/post/test.conf], 0, [stdout], [stderr])
+AT_CHECK([diff test.conf ${abs_top_srcdir}/tests/regression/Domain/ChangeBox/post/test.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
Index: tests/regression/Domain/RepeatBox/post/test-undo.xyz
===================================================================
--- tests/regression/Domain/RepeatBox/post/test-undo.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Domain/RepeatBox/post/test-undo.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,13 @@
+11
+	Created by molecuilder on Fri Oct 14 14:04:02 2011, time step 0
+H	9.78209	2.64589	2.64589
+H	9.78209	2.64589	4.42589
+H	10.672	3.90454	3.53589
+H	8.53279	4.78789	2.64589
+H	8.53279	4.78789	4.42589
+H	6.39363	3.90454	3.53589
+H	7.28359	2.64589	2.64589
+H	7.28359	2.64589	4.42589
+C	9.78209	3.27519	3.53589
+C	8.53279	4.15859	3.53589
+C	7.28359	3.27519	3.53589
Index: tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at
===================================================================
--- tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,36 +2,40 @@
 
 AT_SETUP([Domain - duplicating box])
-AT_KEYWORDS([domain,repeat-box])
+AT_KEYWORDS([domain repeat-box])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file  -o xyz -d "1, 1, 1"], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/test.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
 AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
 
 file=test-x.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file -o xyz -d "2, 1, 1"], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/test-x.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
+AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-x.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
 AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
 
 file=test-y.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file  -o xyz -d "1, 2, 1"], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/test-y.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
+AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-y.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
 AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
 
 file=test-z.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file  -o xyz -d "1, 1, 2"], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
 AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/test-z.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
+AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-z.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
 AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
 
@@ -40,37 +44,40 @@
 
 AT_SETUP([Domain - duplicating box with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([domain,repeat-box,undo])
+AT_KEYWORDS([domain repeat-box undo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file  -o xyz -d "1, 1, 1" --undo], 0, [stdout], [stderr])
-AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
 AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/test.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
 AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
 
 file=test-x.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file -o xyz -d "2, 1, 1" --undo], 0, [stdout], [stderr])
-AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
 AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/test-x.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
+AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
 AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
 
 file=test-y.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file  -o xyz -d "1, 2, 1" --undo], 0, [stdout], [stderr])
-AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
 AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/test-y.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
+AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
 AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
 
 file=test-z.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file  -o xyz -d "1, 1, 2" --undo], 0, [stdout], [stderr])
-AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
 AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/test-z.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
+AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
 AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
 
@@ -79,37 +86,40 @@
 
 AT_SETUP([Domain - duplicating box with Redo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([domain,repeat-box,redo])
+AT_KEYWORDS([domain repeat-box redo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file  -o xyz -d "1, 1, 1" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
 AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/test.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
 AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
 
 file=test-x.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file -o xyz -d "2, 1, 1" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
 AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/test-x.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
+AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-x.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
 AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
 
 file=test-y.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file  -o xyz -d "1, 2, 1" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
 AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/test-y.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
+AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-y.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
 AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
 
 file=test-z.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file  -o xyz -d "1, 1, 2" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
 AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/test-z.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
+AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-z.xyz  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
 AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
 
Index: tests/regression/Domain/ScaleBox/post/test-undo.conf
===================================================================
--- tests/regression/Domain/ScaleBox/post/test-undo.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Domain/ScaleBox/post/test-undo.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,83 @@
+# ParallelCarParinello - main configuration file - created with molecuilder
+
+mainname	pcp	# programm name (for runtime files)
+defaultpath	not specified	# where to put files during runtime
+pseudopotpath	not specified	# where to find pseudopotentials
+
+ProcPEGamma	8	# for parallel computing: share constants
+ProcPEPsi	1	# for parallel computing: share wave functions
+DoOutVis	0	# Output data for OpenDX
+DoOutMes	1	# Output data for measurements
+DoOutOrbitals	0	# Output all Orbitals
+DoOutCurr	0	# Ouput current density for OpenDx
+DoOutNICS	0	# Output Nucleus independent current shieldings
+DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
+DoFullCurrent	0	# Do full perturbation
+DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
+Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
+CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
+SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
+VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
+VectorCut	0	# Cut plane axis value
+AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
+Seed		1	# initial value for random seed for Psi coefficients
+
+MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
+Deltat	0.01	# time per MD step
+OutVisStep	10	# Output visual data every ...th step
+OutSrcStep	5	# Output "restart" data every ..th step
+TargetTemp	0.000950045	# Target temperature
+MaxPsiStep	3	# number of Minimisation steps per state (0 - default)
+EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
+
+# Values specifying when to stop
+MaxMinStep	100	# Maximum number of steps
+RelEpsTotalE	1e-07	# relative change in total energy
+RelEpsKineticE	1e-05	# relative change in kinetic energy
+MaxMinStopStep	10	# check every ..th steps
+MaxMinGapStopStep	1	# check every ..th steps
+
+# Values specifying when to stop for INIT, otherwise same as above
+MaxInitMinStep	100	# Maximum number of steps
+InitRelEpsTotalE	1e-05	# relative change in total energy
+InitRelEpsKineticE	0.0001	# relative change in kinetic energy
+InitMaxMinStopStep	10	# check every ..th steps
+InitMaxMinGapStopStep	1	# check every ..th steps
+
+BoxLength			# (Length of a unit cell)
+20	
+0	20	
+0	0	20	
+
+ECut		128	# energy cutoff for discretization in Hartrees
+MaxLevel	5	# number of different levels in the code, >=2
+Level0Factor	2	# factor by which node number increases from S to 0 level
+RiemannTensor	0	# (Use metric)
+PsiType		0	# 0 - doubly occupied, 1 - SpinUp,SpinDown
+MaxPsiDouble	10	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	10	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	10	# here: specifying maximum number of SpinDown-states
+AddPsis		0	# Additional unoccupied Psis for bandgap determination
+
+RCut		20	# R-cut for the ewald summation
+StructOpt	0	# Do structure optimization beforehand
+IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
+RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
+MaxTypes	2	# maximum number of different ion types
+
+# Ion type data (PP = PseudoPotential, Z = atomic number)
+#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
+Ion_Type1	8	1	1.0	3	3	1.00800000000	Hydrogen	H
+Ion_Type2	3	6	1.0	3	3	12.01100000000	Carbon	C
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type1_1	9.782085945	2.645886050	2.645886050	0 # molecule nr 0
+Ion_Type1_2	9.782085945	2.645886050	4.425886024	0 # molecule nr 1
+Ion_Type1_3	10.672039608	3.904536878	3.535886037	0 # molecule nr 2
+Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 3
+Ion_Type1_5	8.532785963	4.787886018	4.425886024	0 # molecule nr 4
+Ion_Type1_6	6.393632318	3.904536877	3.535886037	0 # molecule nr 5
+Ion_Type1_7	7.283585982	2.645886050	2.645886050	0 # molecule nr 6
+Ion_Type1_8	7.283585982	2.645886050	4.425886024	0 # molecule nr 7
+Ion_Type2_1	9.782085945	3.275186040	3.535886037	0 # molecule nr 8
+Ion_Type2_2	8.532785963	4.158586027	3.535886037	0 # molecule nr 9
+Ion_Type2_3	7.283585982	3.275186040	3.535886037	0 # molecule nr 10
Index: tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at
===================================================================
--- tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,12 +2,12 @@
 
 AT_SETUP([Domain - scaling box])
-AT_KEYWORDS([domain,scale-box])
+AT_KEYWORDS([domain scale-box])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/ScaleBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/ScaleBox/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --scale-box "0.5, 1., 0.9"], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/ScaleBox/post/test.conf], 0, [stdout], [stderr])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/ScaleBox/post/test.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
@@ -15,13 +15,12 @@
 
 AT_SETUP([Domain - scaling box with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([domain,scale-box,undo])
+AT_KEYWORDS([domain scale-box undo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/ScaleBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/ScaleBox/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --scale-box "0.5, 1., 0.9" --undo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/ScaleBox/post/test.conf], 0, [stdout], [stderr])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/ScaleBox/post/test-undo.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
@@ -29,13 +28,12 @@
 
 AT_SETUP([Domain - scaling box with Redo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([domain,scale-box,redo])
+AT_KEYWORDS([domain scale-box redo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/ScaleBox/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/ScaleBox/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --scale-box "0.5, 1., 0.9" --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/ScaleBox/post/test.conf], 0, [stdout], [stderr])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/ScaleBox/post/test.conf], 0, [stdout], [stderr])
 
 AT_CLEANUP
Index: tests/regression/Domain/testsuite-domain.at
===================================================================
--- tests/regression/Domain/testsuite-domain.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Domain/testsuite-domain.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,4 +3,7 @@
 # define box setting
 m4_include([Domain/ChangeBox/testsuite-domain-change-box.at])
+
+# bound atoms in defined domain
+m4_include([Domain/BoundInBox/testsuite-domain-bound-in-box.at])
 
 # center atoms in defined domain
Index: tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at
===================================================================
--- tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,8 @@
 
 AT_SETUP([Filling - filling void space in box])
-AT_KEYWORDS([filling,fill-void])
+AT_KEYWORDS([filling fill-void])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
 AT_DATA([water.xyz], [[3
  # test configuration, created by molecuilder test suite
@@ -13,5 +13,5 @@
 ]])
 AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -19,8 +19,8 @@
 
 AT_SETUP([Filling - filling void space in box with Undo])
-AT_KEYWORDS([filling,fill-void,undo])
+AT_KEYWORDS([filling fill-void undo])
 
 file=empty.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
 AT_DATA([water.xyz], [[3
  # test configuration, created by molecuilder test suite
@@ -30,5 +30,5 @@
 ]])
 AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0 --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*reated by molecuilder.*' empty.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/propane.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*reated by molecuilder.*' empty.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/propane.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -37,8 +37,8 @@
 AT_SETUP([Filling - filling void space in box with Redo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([filling,fill-void,redo])
+AT_KEYWORDS([filling fill-void redo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
 AT_DATA([water.xyz], [[3
  # test configuration, created by molecuilder test suite
@@ -48,5 +48,5 @@
 ]])
 AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0 --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at
===================================================================
--- tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,12 +2,12 @@
 
 AT_SETUP([Filling - filling void space besides tenside micelle in box])
-AT_KEYWORDS([filling,fill-void])
+AT_KEYWORDS([filling fill-void])
 
 file=tensid.data
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/tensid.data $file], 0)
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/water.data .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/water.data .], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -B "30,0,30,0,0,30" --fill-void water.data --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/tensid.data], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/tensid.data], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -16,12 +16,12 @@
 AT_SETUP([Filling - filling void space besides tenside micelle in box with Undo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([filling,fill-void,undo])
+AT_KEYWORDS([filling fill-void undo])
 
 file=tensid.data
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/tensid.data $file], 0)
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/water.data .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/water.data .], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -B "30,0,30,0,0,30" --fill-void water.data --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0 --undo], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/tensid.data], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/tensid.data], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -30,12 +30,12 @@
 AT_SETUP([Filling - filling void space besides tenside micelle in box with Redo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([filling,fill-void,redo])
+AT_KEYWORDS([filling fill-void redo])
 
 file=tensid.data
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/tensid.data $file], 0)
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/water.data .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/water.data .], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -B "30,0,30,0,0,30" --fill-void water.data --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0 --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/tensid.data], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/tensid.data], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at
===================================================================
--- tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,8 @@
 
 AT_SETUP([Filling - filling box around molecule's surface])
-AT_KEYWORDS([filling,fill-molecule])
+AT_KEYWORDS([filling fill-molecule])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillWithMolecule/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_DATA([water.xyz], [[3
@@ -14,5 +14,5 @@
 ]])
 AT_CHECK([../../molecuilder -i $file  -v 3 -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1"  --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillWithMolecule/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/post/test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -20,8 +20,9 @@
 
 AT_SETUP([Filling - filling box around molecule's surface with Undo])
-AT_KEYWORDS([filling,fill-molecule,undo])
+AT_KEYWORDS([filling fill-molecule undo])
 
 file=empty.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillWithMolecule/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_DATA([water.xyz], [[3
  # test configuration, created by molecuilder test suite
@@ -31,5 +32,5 @@
 ]])
 AT_CHECK([../../molecuilder -i $file -o xyz -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1"  --distance-to-molecule "2.1" --DoRotate 0 --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*reated by molecuilder.*' empty.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillWithMolecule/post/propane.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*reated by molecuilder.*' empty.xyz ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/post/propane.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -38,8 +39,9 @@
 AT_SETUP([Filling - filling box around molecule's surface with Redo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([filling,fill-molecule,redo])
+AT_KEYWORDS([filling fill-molecule redo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillWithMolecule/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_DATA([water.xyz], [[3
  # test configuration, created by molecuilder test suite
@@ -49,5 +51,5 @@
 ]])
 AT_CHECK([../../molecuilder -i $file -o xyz -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1"  --distance-to-molecule "2.1" --DoRotate 0 --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillWithMolecule/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/post/test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at
===================================================================
--- tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,11 +3,11 @@
 AT_SETUP([Filling - suspend in water])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([filling,suspend-in-water])
+AT_KEYWORDS([filling suspend-in-water])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/SuspendInWater/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  -v 3 --select-molecule-by-id 0 -u 1.3], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -16,11 +16,11 @@
 AT_SETUP([Filling - suspend in water with Undo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([filling,suspend-in-water,undo])
+AT_KEYWORDS([filling suspend-in-water undo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/SuspendInWater/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  -v 3 --select-molecule-by-id 0 -u 1.3 --undo], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -29,11 +29,11 @@
 AT_SETUP([Filling - suspend in water with Redo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([filling,suspend-in-water,redo])
+AT_KEYWORDS([filling suspend-in-water redo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/SuspendInWater/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  -v 3 --select-molecule-by-id 0 -u 1.3 --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at
===================================================================
--- tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -6,5 +6,6 @@
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/FragmentMolecule-MaxOrder/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule-MaxOrder/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file  -v 1 --select-molecule-by-id 0 -f ./BondFragment --distance 1.55 --order 2], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file  -v 1 --select-molecule-by-id 0 -f ./BondFragment --distance 1.55 --order 2], 2, [ignore], [ignore])
Index: tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at
===================================================================
--- tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,14 +2,15 @@
 
 AT_SETUP([Fragmentation - Fragmentation])
-AT_KEYWORDS([fragmentation,fragment-molecule])
+AT_KEYWORDS([fragmentation fragment-molecule])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/FragmentMolecule/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file  -v 1 -I --select-molecule-by-id 0 -f ./BondFragment --distance 1.55 --order 2], 0, [ignore], [ignore])
-#AT_CHECK([diff BondFragment0.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/FragmentMolecule/post/BondFragment0.conf], 0, [ignore], [ignore])
-#AT_CHECK([diff BondFragment1.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/FragmentMolecule/post/BondFragment1.conf], 0, [ignore], [ignore])
-#AT_CHECK([diff BondFragment2.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/FragmentMolecule/post/BondFragment2.conf], 0, [ignore], [ignore])
-#AT_CHECK([diff BondFragment3.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/FragmentMolecule/post/BondFragment3.conf], 0, [ignore], [ignore])
-#AT_CHECK([diff BondFragment4.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/FragmentMolecule/post/BondFragment4.conf], 0, [ignore], [ignore])
+#AT_CHECK([diff BondFragment0.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment0.conf], 0, [ignore], [ignore])
+#AT_CHECK([diff BondFragment1.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment1.conf], 0, [ignore], [ignore])
+#AT_CHECK([diff BondFragment2.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment2.conf], 0, [ignore], [ignore])
+#AT_CHECK([diff BondFragment3.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment3.conf], 0, [ignore], [ignore])
+#AT_CHECK([diff BondFragment4.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment4.conf], 0, [ignore], [ignore])
 AT_CHECK([ls -l BondFragment*.conf | wc -l], 0, [5
 ], [ignore])
Index: tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at
===================================================================
--- tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,9 @@
 
 AT_SETUP([Graph - DFS analysis])
-AT_KEYWORDS([graph,depth-first-search])
+AT_KEYWORDS([graph depth-first-search])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/DepthFirstSearch/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/DepthFirstSearch/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --create-adjacency -D 2.], 0, [stdout], [stderr])
 AT_CHECK([fgrep -c "No rings were detected in the molecular structure." stdout], 0, [1
Index: tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at
===================================================================
--- tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,9 @@
 
 AT_SETUP([Graph - subgraph dissection])
-AT_KEYWORDS([graph,subgraph-dissection])
+AT_KEYWORDS([graph subgraph-dissection])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/SubgraphDissection/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file  -v 3 -I], 0, [stdout], [stderr])
 AT_CHECK([fgrep "I scanned 31 molecules." stdout], 0, [ignore], [ignore])
@@ -13,8 +14,9 @@
 
 AT_SETUP([Graph - subgraph dissection with Undo])
-AT_KEYWORDS([graph,subgraph-dissection,undo])
+AT_KEYWORDS([graph subgraph-dissection undo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/SubgraphDissection/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file  -v 3 -I --undo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "I scanned 31 molecules." stdout], 0, [ignore], [ignore])
@@ -24,8 +26,9 @@
 
 AT_SETUP([Graph - subgraph dissection with Redo])
-AT_KEYWORDS([graph,subgraph-dissection,redo])
+AT_KEYWORDS([graph subgraph-dissection redo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/SubgraphDissection/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection/pre/test.conf $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i $file  -v 3 -I --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([grep -c "I scanned 31 molecules." stdout], 0, [2
Index: tests/regression/Makefile.am
===================================================================
--- tests/regression/Makefile.am	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Makefile.am	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -41,4 +41,5 @@
 	$(srcdir)/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at \
 	$(srcdir)/Domain/testsuite-domain.at \
+	$(srcdir)/Domain/BoundInBox/testsuite-domain-bound-in-box.at \
 	$(srcdir)/Domain/ChangeBox/testsuite-domain-change-box.at \
 	$(srcdir)/Domain/CenterInBox/testsuite-domain-center-in-box.at \
@@ -60,4 +61,6 @@
 	$(srcdir)/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at \
 	$(srcdir)/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at \
+	$(srcdir)/Molecules/Copy/testsuite-molecules-copy-molecule.at \
+	$(srcdir)/Molecules/CreateMicelle/testsuite-molecules-create-micelle.at \
 	$(srcdir)/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at \
 	$(srcdir)/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at \
@@ -71,5 +74,4 @@
 	$(srcdir)/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at \
 	$(srcdir)/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at \
-	$(srcdir)/Molecules/Copy/testsuite-molecules-copy-molecule.at \
 	$(srcdir)/Options/testsuite-options.at \
 	$(srcdir)/Options/Verbosity/testsuite-options-verbosity.at \
@@ -96,6 +98,9 @@
 	$(srcdir)/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at \
 	$(srcdir)/Parser/Pcp/testsuite-parser-pcp-save.at \
+	$(srcdir)/Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at \
+	$(srcdir)/Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at \
 	$(srcdir)/Parser/Pdb/testsuite-parser-pdb-empty.at \
 	$(srcdir)/Parser/Pdb/testsuite-parser-pdb-load.at \
+	$(srcdir)/Parser/Pdb/testsuite-parser-pdb-load-various.at \
 	$(srcdir)/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at \
 	$(srcdir)/Parser/Pdb/testsuite-parser-pdb-save.at \
@@ -107,4 +112,5 @@
 	$(srcdir)/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at \
 	$(srcdir)/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at \
+	$(srcdir)/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at \
 	$(srcdir)/Parser/Xyz/testsuite-parser-xyz-empty.at \
 	$(srcdir)/Parser/Xyz/testsuite-parser-xyz-load.at \
@@ -163,5 +169,5 @@
 		esac; \
 	done; \
-	$(SHELL) '$(TESTSUITE)' $$nrjobs $(TESTSUITEFLAGS)
+	$(SHELL) '$(TESTSUITE)' $$nrjobs AUTOTEST_PATH='$(abs_top_builddir)/src' $(TESTSUITEFLAGS)
 
 installcheck-local: atconfig atlocal $(TESTSUITE)
Index: tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at
===================================================================
--- tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,11 +2,11 @@
 
 AT_SETUP([Molecules - Fragmentation bonds file])
-AT_KEYWORDS([molecules,bond-file])
+AT_KEYWORDS([molecules bond-file])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/test.conf $file], 0)
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/test.dbond .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.dbond .], 0)
 AT_CHECK([../../molecuilder -i $file -o pdb -v 4 --select-molecule-by-id 0 -A test.dbond --skiplines 1 --offset 0], 0, [stdout], [stderr])
-AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore])
+AT_CHECK([file=test.pdb; diff -w -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -15,11 +15,11 @@
 AT_SETUP([Molecules - Fragmentation bonds file with Undo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([molecules,bond-file,undo])
+AT_KEYWORDS([molecules bond-file undo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/test.conf $file], 0)
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/test.dbond .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.dbond .], 0)
 AT_CHECK([../../molecuilder -i $file -o pdb -v 4 --select-molecule-by-id 0 -A test.dbond --skiplines 1 --offset 0 --undo], 0, [stdout], [stderr])
-AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore])
+AT_CHECK([file=test.pdb; diff -w -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -28,11 +28,11 @@
 AT_SETUP([Molecules - Fragmentation bonds file with Redo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([molecules,bond-file,redo])
+AT_KEYWORDS([molecules bond-file redo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/test.conf $file], 0)
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/test.dbond .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.dbond .], 0)
 AT_CHECK([../../molecuilder -i $file -o pdb -v 4 --select-molecule-by-id 0 -A test.dbond --skiplines 1 --offset 0 --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore])
+AT_CHECK([file=test.pdb; diff -w -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at
===================================================================
--- tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,9 +2,9 @@
 
 AT_SETUP([Molecules - TREMOLO dbond file])
-AT_KEYWORDS([molecules,bond-file])
+AT_KEYWORDS([molecules bond-file])
 
 file=silica.pov1.0000.pdb
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0)
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.dbond.0000 .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.dbond.0000 .], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 4 --select-molecule-by-id 0 -A silica.dbond.0000 --skiplines 2 --offset 1], 0, [stdout], [stderr])
@@ -17,9 +17,9 @@
 AT_SETUP([Molecules - TREMOLO dbond file with Undo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([molecules,bond-file,undo])
+AT_KEYWORDS([molecules bond-file undo])
 
 file=silica.pov1.0000.pdb
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0)
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.dbond.0000 .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.dbond.0000 .], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 4 --select-molecule-by-id 0 -A silica.dbond.0000 --skiplines 2 --offset 1 --undo], 0, [stdout], [stderr])
@@ -32,9 +32,9 @@
 AT_SETUP([Molecules - TREMOLO dbond file with Redo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([molecules,bond-file,redo])
+AT_KEYWORDS([molecules bond-file redo])
 
 file=silica.pov1.0000.pdb
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0)
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.dbond.0000 .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.dbond.0000 .], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 4 --select-molecule-by-id 0 -A silica.dbond.0000 --skiplines 2 --offset 1 --undo --redo], 0, [stdout], [stderr])
Index: tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at
===================================================================
--- tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,18 +2,18 @@
 
 AT_SETUP([Molecules - Copy molecule])
-AT_KEYWORDS([molecules,copy-molecule])
+AT_KEYWORDS([molecules copy-molecule])
 
 file=test-copy.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --copy-molecule 0 --position "0,0,10"], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore])
 
 file=tensid.data
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.data $file], 0)
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.potentials .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.data $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --copy-molecule 0 --position "0,0,10"], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -21,18 +21,18 @@
 
 AT_SETUP([Molecules - Copy molecule with Undo])
-AT_KEYWORDS([molecules,copy-molecule,undo])
+AT_KEYWORDS([molecules copy-molecule undo])
 
 file=test-copy.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --copy-molecule 0 --position "0,0,10" --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/test-undo.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/test-undo.xyz], 0, [ignore], [ignore])
 
 file=tensid.data
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.data $file], 0)
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.potentials .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.data $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --copy-molecule 0 --position "0,0,10" --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/tensid-undo.data], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/tensid-undo.data], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -40,18 +40,18 @@
 
 AT_SETUP([Molecules - Copy molecule with Redo])
-AT_KEYWORDS([molecules,copy-molecule,redo])
+AT_KEYWORDS([molecules copy-molecule redo])
 
 file=test-copy.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --copy-molecule 0 --position "0,0,10" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore])
 
 file=tensid.data
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.data $file], 0)
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.potentials .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.data $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --copy-molecule 0 --position "0,0,10" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Molecules/CreateMicelle/post/tensid.data
===================================================================
--- tests/regression/Molecules/CreateMicelle/post/tensid.data	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Molecules/CreateMicelle/post/tensid.data	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,11059 @@
+# ATOMDATA	Id	name	resName	chainID	x=3	type	neighbors=4	charge
+1	NA	SLES	1	-4.78921	-8.81932	-49.4988	NA	0	0	0	0	1.000000e+00	
+2	S	SLES	1	-3.65465	-6.08892	-48.8416	SL	3	4	5	6	1.330000e+00	
+3	OS1	SLES	1	-3.87843	-6.72987	-47.5345	OSL	2	7	0	0	-2.800000e-01	
+4	OS2	SLES	1	-5.04507	-6.26428	-49.1974	O2L	2	0	0	0	-6.500000e-01	
+5	OS3	SLES	1	-2.77769	-7.16165	-49.2508	O2L	2	0	0	0	-6.500000e-01	
+6	OS4	SLES	1	-3.13089	-4.77823	-48.5777	O2L	2	0	0	0	-6.500000e-01	
+7	C2	SLES	1	-3.60741	-6.22329	-46.2891	CC32A	3	8	9	10	-1.100000e-01	
+8	H2A	SLES	1	-4.18642	-5.27916	-46.1094	HCA2	7	0	0	0	9.000000e-02	
+9	H2B	SLES	1	-2.50971	-6.02365	-46.1676	HCA2	7	0	0	0	9.000000e-02	
+10	C1	SLES	1	-4.08461	-7.36466	-45.3654	CC32A	7	11	12	13	-1.000000e-02	
+11	H1B	SLES	1	-5.17451	-7.57593	-45.5198	HCA2	10	0	0	0	9.000000e-02	
+12	H1A	SLES	1	-3.50731	-8.30171	-45.56	HCA2	10	0	0	0	9.000000e-02	
+13	O1	SLES	1	-3.97077	-7.20268	-43.9889	OC30A	10	14	0	0	-3.400000e-01	
+14	C2	SLES	1	-3.43888	-5.98299	-43.5048	CC32A	13	15	16	17	-1.000000e-02	
+15	H2A	SLES	1	-4.07191	-5.11461	-43.8464	HCA2	14	0	0	0	9.000000e-02	
+16	H2B	SLES	1	-2.39664	-5.82356	-43.868	HCA2	14	0	0	0	9.000000e-02	
+17	C1	SLES	1	-3.79084	-6.49946	-42.0625	CC32A	14	18	19	20	-1.000000e-02	
+18	H1B	SLES	1	-4.46592	-5.64619	-41.9148	HCA2	17	0	0	0	9.000000e-02	
+19	H1A	SLES	1	-2.64446	-6.46841	-41.9775	HCA2	17	0	0	0	9.000000e-02	
+20	O1	SLES	1	-3.65176	-6.80078	-40.698	OC30A	17	21	0	0	-3.400000e-01	
+21	C1	SLES	1	-3.30681	-5.74661	-39.8105	CTL2	20	22	23	24	-1.800000e-01	
+22	H11	SLES	1	-3.89577	-4.79376	-39.9222	HAL2	21	0	0	0	9.000000e-02	
+23	H12	SLES	1	-2.22607	-5.47911	-39.9242	HAL2	21	0	0	0	9.000000e-02	
+24	C2	SLES	1	-3.59821	-6.44145	-38.4812	CTL2	21	25	26	27	-1.800000e-01	
+25	H21	SLES	1	-4.68093	-6.66353	-38.3229	HAL2	24	0	0	0	9.000000e-02	
+26	H22	SLES	1	-3.01058	-7.38114	-38.3397	HAL2	24	0	0	0	9.000000e-02	
+27	C3	SLES	1	-3.15617	-5.44694	-37.4853	CTL2	24	28	29	30	-1.800000e-01	
+28	H31	SLES	1	-3.78339	-4.53673	-37.689	HAL2	27	0	0	0	9.000000e-02	
+29	H32	SLES	1	-2.06799	-5.27353	-37.7124	HAL2	27	0	0	0	9.000000e-02	
+30	C4	SLES	1	-3.25076	-5.72194	-36.0195	CTL2	27	31	32	33	-1.800000e-01	
+31	H41	SLES	1	-4.3086	-5.90337	-35.7068	HAL2	30	0	0	0	9.000000e-02	
+32	H42	SLES	1	-2.6485	-6.61601	-35.7335	HAL2	30	0	0	0	9.000000e-02	
+33	C5	SLES	1	-2.67234	-4.39332	-35.5142	CTL2	30	34	35	36	-1.800000e-01	
+34	H51	SLES	1	-3.27901	-3.52948	-35.896	HAL2	33	0	0	0	9.000000e-02	
+35	H52	SLES	1	-1.63918	-4.23443	-35.9213	HAL2	33	0	0	0	9.000000e-02	
+36	C6	SLES	1	-2.57414	-4.21724	-34.0607	CTL2	33	37	38	39	-1.800000e-01	
+37	H61	SLES	1	-3.14128	-3.2776	-33.8193	HAL2	36	0	0	0	9.000000e-02	
+38	H62	SLES	1	-1.4969	-3.98462	-33.8445	HAL2	36	0	0	0	9.000000e-02	
+39	C7	SLES	1	-3.0599	-5.38008	-33.187	CTL2	36	40	41	42	-1.800000e-01	
+40	H71	SLES	1	-4.14638	-5.60769	-33.2982	HAL2	39	0	0	0	9.000000e-02	
+41	H72	SLES	1	-2.48146	-6.32319	-33.3237	HAL2	39	0	0	0	9.000000e-02	
+42	C8	SLES	1	-2.78931	-4.79548	-31.8482	CTL2	39	43	44	45	-1.800000e-01	
+43	H81	SLES	1	-3.38566	-3.84187	-31.7922	HAL2	42	0	0	0	9.000000e-02	
+44	H82	SLES	1	-1.68487	-4.57231	-31.8191	HAL2	42	0	0	0	9.000000e-02	
+45	C9	SLES	1	-3.10046	-5.56485	-30.612	CTL2	42	46	47	48	-1.800000e-01	
+46	H91	SLES	1	-4.18784	-5.79788	-30.5676	HAL2	45	0	0	0	9.000000e-02	
+47	H92	SLES	1	-2.51928	-6.5141	-30.5936	HAL2	45	0	0	0	9.000000e-02	
+48	C10	SLES	1	-2.654	-4.56383	-29.5484	CTL2	45	49	50	51	-1.800000e-01	
+49	H10	SLES	1	-3.22334	-3.60241	-29.6658	HAL2	48	0	0	0	9.000000e-02	
+50	H10	SLES	1	-1.56752	-4.31378	-29.6915	HAL2	48	0	0	0	9.000000e-02	
+51	C11	SLES	1	-2.828	-5.02043	-28.1364	CTL2	48	52	53	54	-1.800000e-01	
+52	H11	SLES	1	-3.9101	-5.2467	-27.9918	HAL2	51	0	0	0	9.000000e-02	
+53	H11	SLES	1	-2.24453	-5.96275	-28.0178	HAL2	51	0	0	0	9.000000e-02	
+54	C12	SLES	1	-2.34213	-3.92257	-27.1859	CTL3	51	55	56	57	-2.700000e-01	
+55	H12	SLES	1	-3.17756	-3.57712	-26.5465	HAL3	54	0	0	0	9.000000e-02	
+56	H12	SLES	1	-1.49989	-4.29747	-26.5722	HAL3	54	0	0	0	9.000000e-02	
+57	H12	SLES	1	-1.96386	-3.02324	-27.7313	HAL3	54	0	0	0	9.000000e-02	
+58	NA	SLES	1	9.24123	1.64418	71.603	NA	0	0	0	0	1.000000e+00	
+59	S	SLES	1	7.37925	-0.607557	70.8049	SL	60	61	62	63	1.330000e+00	
+60	OS1	SLES	1	7.74261	0.0495181	69.5378	OSL	59	64	0	0	-2.800000e-01	
+61	OS2	SLES	1	6.87441	0.637759	71.3387	O2L	59	0	0	0	-6.500000e-01	
+62	OS3	SLES	1	8.7678	-0.880562	71.0959	O2L	59	0	0	0	-6.500000e-01	
+63	OS4	SLES	1	6.47856	-1.67631	70.4757	O2L	59	0	0	0	-6.500000e-01	
+64	C2	SLES	1	7.35407	-0.293442	68.2679	CC32A	60	65	66	67	-1.100000e-01	
+65	H2A	SLES	1	6.23801	-0.239842	68.1656	HCA2	64	0	0	0	9.000000e-02	
+66	H2B	SLES	1	7.70972	-1.32482	68.0046	HCA2	64	0	0	0	9.000000e-02	
+67	C1	SLES	1	8.05344	0.785828	67.4137	CC32A	64	68	69	70	-1.000000e-02	
+68	H1B	SLES	1	7.71386	1.81251	67.7086	HCA2	67	0	0	0	9.000000e-02	
+69	H1A	SLES	1	9.16347	0.728524	67.531	HCA2	67	0	0	0	9.000000e-02	
+70	O1	SLES	1	7.8792	0.763312	66.0341	OC30A	67	71	0	0	-3.400000e-01	
+71	C2	SLES	1	7.04739	-0.242648	65.4855	CC32A	70	72	73	74	-1.000000e-02	
+72	H2A	SLES	1	6.0045	-0.164001	65.907	HCA2	71	0	0	0	9.000000e-02	
+73	H2B	SLES	1	7.44223	-1.26114	65.7099	HCA2	71	0	0	0	9.000000e-02	
+74	C1	SLES	1	7.23102	0.478817	64.1011	CC32A	71	75	76	77	-1.000000e-02	
+75	H1B	SLES	1	6.14904	0.65649	64.043	HCA2	74	0	0	0	9.000000e-02	
+76	H1A	SLES	1	7.75946	-0.515444	63.8675	HCA2	74	0	0	0	9.000000e-02	
+77	O1	SLES	1	7.47284	0.661847	62.73	OC30A	74	78	0	0	-3.400000e-01	
+78	C1	SLES	1	6.6674	-0.0556061	61.8056	CTL2	77	79	80	81	-1.800000e-01	
+79	H11	SLES	1	5.55774	-0.0306716	61.9935	HAL2	78	0	0	0	9.000000e-02	
+80	H12	SLES	1	6.97094	-1.13244	61.7777	HAL2	78	0	0	0	9.000000e-02	
+81	C2	SLES	1	7.04309	0.688909	60.5252	CTL2	78	82	83	84	-1.800000e-01	
+82	H21	SLES	1	6.69619	1.75006	60.5092	HAL2	81	0	0	0	9.000000e-02	
+83	H22	SLES	1	8.13873	0.661981	60.308	HAL2	81	0	0	0	9.000000e-02	
+84	C3	SLES	1	6.33003	-0.0705721	59.4807	CTL2	81	85	86	87	-1.800000e-01	
+85	H31	SLES	1	5.24469	-0.00200562	59.7648	HAL2	84	0	0	0	9.000000e-02	
+86	H32	SLES	1	6.72639	-1.1202	59.5642	HAL2	84	0	0	0	9.000000e-02	
+87	C4	SLES	1	6.42807	0.312422	58.0396	CTL2	84	88	89	90	-1.800000e-01	
+88	H41	SLES	1	6.048	1.34952	57.8672	HAL2	87	0	0	0	9.000000e-02	
+89	H42	SLES	1	7.48183	0.266707	57.6771	HAL2	87	0	0	0	9.000000e-02	
+90	C5	SLES	1	5.52291	-0.785032	57.4639	CTL2	87	91	92	93	-1.800000e-01	
+91	H51	SLES	1	4.49947	-0.731426	57.9219	HAL2	90	0	0	0	9.000000e-02	
+92	H52	SLES	1	5.91662	-1.8004	57.7331	HAL2	90	0	0	0	9.000000e-02	
+93	C6	SLES	1	5.32378	-0.792326	56.0101	CTL2	90	94	95	96	-1.800000e-01	
+94	H61	SLES	1	4.21344	-0.739757	55.845	HAL2	93	0	0	0	9.000000e-02	
+95	H62	SLES	1	5.6346	-1.81162	55.6555	HAL2	93	0	0	0	9.000000e-02	
+96	C7	SLES	1	6.04087	0.29928	55.2066	CTL2	93	97	98	99	-1.800000e-01	
+97	H71	SLES	1	5.71438	1.33595	55.4582	HAL2	96	0	0	0	9.000000e-02	
+98	H72	SLES	1	7.15298	0.250531	55.2663	HAL2	96	0	0	0	9.000000e-02	
+99	C8	SLES	1	5.57822	-0.0712677	53.8441	CTL2	96	100	101	102	-1.800000e-01	
+100	H81	SLES	1	4.45344	-0.0213796	53.8668	HAL2	99	0	0	0	9.000000e-02	
+101	H82	SLES	1	5.92269	-1.13052	53.6716	HAL2	99	0	0	0	9.000000e-02	
+102	C9	SLES	1	6.0151	0.716524	52.6587	CTL2	99	103	104	105	-1.800000e-01	
+103	H91	SLES	1	5.68281	1.77424	52.7562	HAL2	102	0	0	0	9.000000e-02	
+104	H92	SLES	1	7.12386	0.685989	52.5642	HAL2	102	0	0	0	9.000000e-02	
+105	C10	SLES	1	5.29416	-0.0423176	51.5465	CTL2	102	106	107	108	-1.800000e-01	
+106	H10	SLES	1	4.18703	-0.0391775	51.7375	HAL2	105	0	0	0	9.000000e-02	
+107	H10	SLES	1	5.6176	-1.11881	51.547	HAL2	105	0	0	0	9.000000e-02	
+108	C11	SLES	1	5.51476	0.492708	50.1689	CTL2	105	109	110	111	-1.800000e-01	
+109	H11	SLES	1	5.17269	1.55386	50.1664	HAL2	108	0	0	0	9.000000e-02	
+110	H11	SLES	1	6.61213	0.468091	49.9749	HAL2	108	0	0	0	9.000000e-02	
+111	C12	SLES	1	4.7362	-0.360704	49.1637	CTL3	108	112	113	114	-2.700000e-01	
+112	H12	SLES	1	3.98559	0.261463	48.6388	HAL3	111	0	0	0	9.000000e-02	
+113	H12	SLES	1	5.43467	-0.832578	48.4455	HAL3	111	0	0	0	9.000000e-02	
+114	H12	SLES	1	4.17444	-1.19245	49.6557	HAL3	111	0	0	0	9.000000e-02	
+115	NA	SLES	1	-2.74471	8.56651	71.6622	NA	0	0	0	0	1.000000e+00	
+116	S	SLES	1	-4.4237	6.20585	70.7776	SL	117	118	119	120	1.330000e+00	
+117	OS1	SLES	1	-3.81787	6.72401	69.5392	OSL	116	121	0	0	-2.800000e-01	
+118	OS2	SLES	1	-5.01831	7.49344	71.059	O2L	116	0	0	0	-6.500000e-01	
+119	OS3	SLES	1	-3.11956	5.99266	71.3616	O2L	116	0	0	0	-6.500000e-01	
+120	OS4	SLES	1	-5.24689	5.09062	70.4028	O2L	116	0	0	0	-6.500000e-01	
+121	C2	SLES	1	-3.95266	6.23439	68.2651	CC32A	117	122	123	124	-1.100000e-01	
+122	H2A	SLES	1	-5.02715	6.25566	67.9427	HCA2	121	0	0	0	9.000000e-02	
+123	H2B	SLES	1	-3.55632	5.1868	68.1941	HCA2	121	0	0	0	9.000000e-02	
+124	C1	SLES	1	-3.09618	7.22431	67.4465	CC32A	121	125	126	127	-1.000000e-02	
+125	H1B	SLES	1	-3.48293	8.27105	67.5519	HCA2	124	0	0	0	9.000000e-02	
+126	H1A	SLES	1	-2.03054	7.20091	67.7827	HCA2	124	0	0	0	9.000000e-02	
+127	O1	SLES	1	-2.99821	7.04478	66.0709	OC30A	124	128	0	0	-3.400000e-01	
+128	C2	SLES	1	-3.71083	5.96873	65.4886	CC32A	127	129	130	131	-1.000000e-02	
+129	H2A	SLES	1	-4.81558	6.07469	65.688	HCA2	128	0	0	0	9.000000e-02	
+130	H2B	SLES	1	-3.37109	4.98909	65.899	HCA2	128	0	0	0	9.000000e-02	
+131	C1	SLES	1	-3.25816	6.53446	64.0936	CC32A	128	132	133	134	-1.000000e-02	
+132	H1B	SLES	1	-4.30738	6.68457	63.8068	HCA2	131	0	0	0	9.000000e-02	
+133	H1A	SLES	1	-2.698	5.53025	64.0809	HCA2	131	0	0	0	9.000000e-02	
+134	O1	SLES	1	-2.753	6.56777	62.7838	OC30A	131	135	0	0	-3.400000e-01	
+135	C1	SLES	1	-3.36543	5.73693	61.8078	CTL2	134	136	137	138	-1.800000e-01	
+136	H11	SLES	1	-4.49033	5.76223	61.7727	HAL2	135	0	0	0	9.000000e-02	
+137	H12	SLES	1	-3.06626	4.66949	61.9612	HAL2	135	0	0	0	9.000000e-02	
+138	C2	SLES	1	-2.74457	6.34071	60.5488	CTL2	135	139	140	141	-1.800000e-01	
+139	H21	SLES	1	-3.07775	7.38687	60.3459	HAL2	138	0	0	0	9.000000e-02	
+140	H22	SLES	1	-1.62771	6.3099	60.5529	HAL2	138	0	0	0	9.000000e-02	
+141	C3	SLES	1	-3.24313	5.45641	59.4785	CTL2	138	142	143	144	-1.800000e-01	
+142	H31	SLES	1	-4.36277	5.53624	59.5369	HAL2	141	0	0	0	9.000000e-02	
+143	H32	SLES	1	-2.87455	4.43014	59.7554	HAL2	141	0	0	0	9.000000e-02	
+144	C4	SLES	1	-2.86461	5.67794	58.0499	CTL2	141	145	146	147	-1.800000e-01	
+145	H41	SLES	1	-3.19994	6.68215	57.6909	HAL2	144	0	0	0	9.000000e-02	
+146	H42	SLES	1	-1.76058	5.61149	57.9065	HAL2	144	0	0	0	9.000000e-02	
+147	C5	SLES	1	-3.64423	4.50661	57.4373	CTL2	144	148	149	150	-1.800000e-01	
+148	H51	SLES	1	-4.73711	4.59212	57.6789	HAL2	147	0	0	0	9.000000e-02	
+149	H52	SLES	1	-3.31432	3.53505	57.8908	HAL2	147	0	0	0	9.000000e-02	
+150	C6	SLES	1	-3.55615	4.33347	55.9828	CTL2	147	151	152	153	-1.800000e-01	
+151	H61	SLES	1	-4.61279	4.34682	55.6005	HAL2	150	0	0	0	9.000000e-02	
+152	H62	SLES	1	-3.18594	3.28687	55.8128	HAL2	150	0	0	0	9.000000e-02	
+153	C7	SLES	1	-2.69212	5.34162	55.2156	CTL2	150	154	155	156	-1.800000e-01	
+154	H71	SLES	1	-3.05756	6.3937	55.2803	HAL2	153	0	0	0	9.000000e-02	
+155	H72	SLES	1	-1.61318	5.32034	55.4952	HAL2	153	0	0	0	9.000000e-02	
+156	C8	SLES	1	-2.88165	4.81289	53.8401	CTL2	153	157	158	159	-1.800000e-01	
+157	H81	SLES	1	-3.98908	4.84426	53.6382	HAL2	156	0	0	0	9.000000e-02	
+158	H82	SLES	1	-2.51409	3.74753	53.8586	HAL2	156	0	0	0	9.000000e-02	
+159	C9	SLES	1	-2.21913	5.47139	52.6807	CTL2	156	160	161	162	-1.800000e-01	
+160	H91	SLES	1	-2.56013	6.52708	52.5916	HAL2	159	0	0	0	9.000000e-02	
+161	H92	SLES	1	-1.11336	5.45095	52.8073	HAL2	159	0	0	0	9.000000e-02	
+162	C10	SLES	1	-2.71222	4.58003	51.5427	CTL2	159	163	164	165	-1.800000e-01	
+163	H10	SLES	1	-3.83533	4.58406	51.5136	HAL2	162	0	0	0	9.000000e-02	
+164	H10	SLES	1	-2.39908	3.51646	51.7277	HAL2	162	0	0	0	9.000000e-02	
+165	C11	SLES	1	-2.22532	4.96197	50.1828	CTL2	162	166	167	168	-1.800000e-01	
+166	H11	SLES	1	-2.55639	6.00972	49.9939	HAL2	165	0	0	0	9.000000e-02	
+167	H11	SLES	1	-1.11128	4.93608	50.2095	HAL2	165	0	0	0	9.000000e-02	
+168	C12	SLES	1	-2.79614	3.98752	49.1486	CTL3	165	169	170	171	-2.700000e-01	
+169	H12	SLES	1	-3.42769	4.53328	48.421	HAL3	168	0	0	0	9.000000e-02	
+170	H12	SLES	1	-1.97279	3.45139	48.6376	HAL3	168	0	0	0	9.000000e-02	
+171	H12	SLES	1	-3.4461	3.20565	49.613	HAL3	168	0	0	0	9.000000e-02	
+172	NA	SLES	1	-2.75689	-5.29925	72.0339	NA	0	0	0	0	1.000000e+00	
+173	S	SLES	1	-4.4192	-7.41317	70.6403	SL	174	175	176	177	1.330000e+00	
+174	OS1	SLES	1	-3.81823	-6.62561	69.5504	OSL	173	178	0	0	-2.800000e-01	
+175	OS2	SLES	1	-5.02303	-6.22611	71.2032	O2L	173	0	0	0	-6.500000e-01	
+176	OS3	SLES	1	-3.11303	-7.74249	71.1625	O2L	173	0	0	0	-6.500000e-01	
+177	OS4	SLES	1	-5.23447	-8.42173	70.0238	O2L	173	0	0	0	-6.500000e-01	
+178	C2	SLES	1	-3.95048	-6.81751	68.1988	CC32A	174	179	180	181	-1.100000e-01	
+179	H2A	SLES	1	-5.02537	-6.73227	67.8885	HCA2	178	0	0	0	9.000000e-02	
+180	H2B	SLES	1	-3.54651	-7.81945	67.8946	HCA2	178	0	0	0	9.000000e-02	
+181	C1	SLES	1	-3.10201	-5.66274	67.6242	CC32A	178	182	183	184	-1.000000e-02	
+182	H1B	SLES	1	-3.49636	-4.66929	67.9616	HCA2	181	0	0	0	9.000000e-02	
+183	H1A	SLES	1	-2.03594	-5.75322	67.9475	HCA2	181	0	0	0	9.000000e-02	
+184	O1	SLES	1	-3.00386	-5.52795	66.2435	OC30A	181	185	0	0	-3.400000e-01	
+185	C2	SLES	1	-3.70903	-6.45091	65.4337	CC32A	184	186	187	188	-1.000000e-02	
+186	H2A	SLES	1	-4.81437	-6.40058	65.6509	HCA2	185	0	0	0	9.000000e-02	
+187	H2B	SLES	1	-3.36175	-7.49518	65.6139	HCA2	185	0	0	0	9.000000e-02	
+188	C1	SLES	1	-3.26171	-5.58297	64.2019	CC32A	185	189	190	191	-1.000000e-02	
+189	H1B	SLES	1	-4.31224	-5.38001	63.9552	HCA2	188	0	0	0	9.000000e-02	
+190	H1A	SLES	1	-2.69418	-6.55452	63.9644	HCA2	188	0	0	0	9.000000e-02	
+191	O1	SLES	1	-2.7579	-5.25257	62.9334	OC30A	188	192	0	0	-3.400000e-01	
+192	C1	SLES	1	-3.36502	-5.84743	61.7952	CTL2	191	193	194	195	-1.800000e-01	
+193	H11	SLES	1	-4.49011	-5.82318	61.7657	HAL2	192	0	0	0	9.000000e-02	
+194	H12	SLES	1	-3.05787	-6.91983	61.7052	HAL2	192	0	0	0	9.000000e-02	
+195	C2	SLES	1	-2.74967	-4.97173	60.7046	CTL2	192	196	197	198	-1.800000e-01	
+196	H21	SLES	1	-3.09072	-3.90921	60.7416	HAL2	195	0	0	0	9.000000e-02	
+197	H22	SLES	1	-1.63261	-4.99444	60.7025	HAL2	195	0	0	0	9.000000e-02	
+198	C3	SLES	1	-3.24261	-5.59665	59.4625	CTL2	195	199	200	201	-1.800000e-01	
+199	H31	SLES	1	-4.36276	-5.54022	59.5364	HAL2	198	0	0	0	9.000000e-02	
+200	H32	SLES	1	-2.86625	-6.65616	59.5022	HAL2	198	0	0	0	9.000000e-02	
+201	C4	SLES	1	-2.86692	-5.05711	58.1206	CTL2	198	202	203	204	-1.800000e-01	
+202	H41	SLES	1	-3.20993	-4.00042	57.996	HAL2	201	0	0	0	9.000000e-02	
+203	H42	SLES	1	-1.76256	-5.0815	57.9668	HAL2	201	0	0	0	9.000000e-02	
+204	C5	SLES	1	-3.63841	-6.0666	57.2599	CTL2	201	205	206	207	-1.800000e-01	
+205	H51	SLES	1	-4.73169	-6.04559	57.5135	HAL2	204	0	0	0	9.000000e-02	
+206	H52	SLES	1	-3.30098	-7.11274	57.4838	HAL2	204	0	0	0	9.000000e-02	
+207	C6	SLES	1	-3.55028	-5.90795	55.8037	CTL2	204	208	209	210	-1.800000e-01	
+208	H61	SLES	1	-4.60731	-5.81684	55.4332	HAL2	207	0	0	0	9.000000e-02	
+209	H62	SLES	1	-3.17251	-6.88686	55.4033	HAL2	207	0	0	0	9.000000e-02	
+210	C7	SLES	1	-2.69433	-4.7469	55.2833	CTL2	207	211	212	213	-1.800000e-01	
+211	H71	SLES	1	-3.06746	-3.73894	55.5823	HAL2	210	0	0	0	9.000000e-02	
+212	H72	SLES	1	-1.61503	-4.82249	55.5518	HAL2	210	0	0	0	9.000000e-02	
+213	C8	SLES	1	-2.88112	-4.95451	53.824	CTL2	210	214	215	216	-1.800000e-01	
+214	H81	SLES	1	-3.98892	-4.88675	53.6334	HAL2	213	0	0	0	9.000000e-02	
+215	H82	SLES	1	-2.50571	-5.99406	53.603	HAL2	213	0	0	0	9.000000e-02	
+216	C9	SLES	1	-2.22444	-4.04754	52.8427	CTL2	213	217	218	219	-1.800000e-01	
+217	H91	SLES	1	-2.57327	-3.00136	52.9927	HAL2	216	0	0	0	9.000000e-02	
+218	H92	SLES	1	-1.11844	-4.08777	52.9624	HAL2	216	0	0	0	9.000000e-02	
+219	C10	SLES	1	-2.7119	-4.66412	51.5332	CTL2	216	220	221	222	-1.800000e-01	
+220	H10	SLES	1	-3.83504	-4.66191	51.5048	HAL2	219	0	0	0	9.000000e-02	
+221	H10	SLES	1	-2.39079	-5.73972	51.4748	HAL2	219	0	0	0	9.000000e-02	
+222	C11	SLES	1	-2.22897	-3.98288	50.2941	CTL2	219	223	224	225	-1.800000e-01	
+223	H11	SLES	1	-2.5679	-2.92194	50.3452	HAL2	222	0	0	0	9.000000e-02	
+224	H11	SLES	1	-1.11475	-4.0059	50.3153	HAL2	222	0	0	0	9.000000e-02	
+225	C12	SLES	1	-2.79346	-4.7043	49.067	CTL3	222	226	227	228	-2.700000e-01	
+226	H12	SLES	1	-3.42963	-4.01371	48.4801	HAL3	225	0	0	0	9.000000e-02	
+227	H12	SLES	1	-1.96662	-5.10586	48.4494	HAL3	225	0	0	0	9.000000e-02	
+228	H12	SLES	1	-3.43727	-5.57526	49.3434	HAL3	225	0	0	0	9.000000e-02	
+229	NA	SLES	1	24.6115	1.64418	67.1462	NA	0	0	0	0	1.000000e+00	
+230	S	SLES	1	22.6065	-0.607557	66.8572	SL	231	232	233	234	1.330000e+00	
+231	OS1	SLES	1	22.6295	0.0495181	65.5392	OSL	230	235	0	0	-2.800000e-01	
+232	OS2	SLES	1	22.257	0.637759	67.5035	O2L	230	0	0	0	-6.500000e-01	
+233	OS3	SLES	1	24.023	-0.880562	66.7789	O2L	230	0	0	0	-6.500000e-01	
+234	OS4	SLES	1	21.6512	-1.67631	66.7723	O2L	230	0	0	0	-6.500000e-01	
+235	C2	SLES	1	21.9255	-0.293442	64.4132	CC32A	231	236	237	238	-1.100000e-01	
+236	H2A	SLES	1	20.821	-0.239842	64.6032	HCA2	235	0	0	0	9.000000e-02	
+237	H2B	SLES	1	22.2009	-1.32482	64.0668	HCA2	235	0	0	0	9.000000e-02	
+238	C1	SLES	1	22.38	0.785828	63.4071	CC32A	235	239	240	241	-1.000000e-02	
+239	H1B	SLES	1	22.1283	1.81251	63.7798	HCA2	238	0	0	0	9.000000e-02	
+240	H1A	SLES	1	23.4825	0.728524	63.2331	HCA2	238	0	0	0	9.000000e-02	
+241	O1	SLES	1	21.8546	0.763312	62.1196	OC30A	238	242	0	0	-3.400000e-01	
+242	C2	SLES	1	20.9092	-0.242648	61.805	CC32A	241	243	244	245	-1.000000e-02	
+243	H2A	SLES	1	20.0109	-0.164001	62.4821	HCA2	242	0	0	0	9.000000e-02	
+244	H2B	SLES	1	21.3486	-1.26114	61.9195	HCA2	242	0	0	0	9.000000e-02	
+245	C1	SLES	1	20.7282	0.478817	60.4202	CC32A	242	246	247	248	-1.000000e-02	
+246	H1B	SLES	1	19.668	0.65649	60.6441	HCA2	245	0	0	0	9.000000e-02	
+247	H1A	SLES	1	21.1782	-0.515444	60.0578	HCA2	245	0	0	0	9.000000e-02	
+248	O1	SLES	1	20.6069	0.661847	59.0332	OC30A	245	249	0	0	-3.400000e-01	
+249	C1	SLES	1	19.5897	-0.0556061	58.3488	CTL2	248	250	251	252	-1.800000e-01	
+250	H11	SLES	1	18.5665	-0.0306716	58.8175	HAL2	249	0	0	0	9.000000e-02	
+251	H12	SLES	1	19.8756	-1.13244	58.2433	HAL2	249	0	0	0	9.000000e-02	
+252	C2	SLES	1	19.6212	0.688909	57.0148	CTL2	249	253	254	255	-1.800000e-01	
+253	H21	SLES	1	19.2819	1.75006	57.0891	HAL2	252	0	0	0	9.000000e-02	
+254	H22	SLES	1	20.6232	0.661981	56.5214	HAL2	252	0	0	0	9.000000e-02	
+255	C3	SLES	1	18.6621	-0.0705721	56.1904	CTL2	252	256	257	258	-1.800000e-01	
+256	H31	SLES	1	17.6872	-0.00200562	56.7457	HAL2	255	0	0	0	9.000000e-02	
+257	H32	SLES	1	19.0665	-1.1202	56.1685	HAL2	255	0	0	0	9.000000e-02	
+258	C4	SLES	1	18.3838	0.312422	54.7731	CTL2	255	259	260	261	-1.800000e-01	
+259	H41	SLES	1	17.972	1.34952	54.7049	HAL2	258	0	0	0	9.000000e-02	
+260	H42	SLES	1	19.3078	0.266707	54.1502	HAL2	258	0	0	0	9.000000e-02	
+261	C5	SLES	1	17.3605	-0.785032	54.4513	CTL2	258	262	263	264	-1.800000e-01	
+262	H51	SLES	1	16.4904	-0.731426	55.1585	HAL2	261	0	0	0	9.000000e-02	
+263	H52	SLES	1	17.8104	-1.8004	54.6094	HAL2	261	0	0	0	9.000000e-02	
+264	C6	SLES	1	16.7919	-0.792326	53.0985	CTL2	261	265	266	267	-1.800000e-01	
+265	H61	SLES	1	15.6766	-0.739757	53.2264	HAL2	264	0	0	0	9.000000e-02	
+266	H62	SLES	1	17.0003	-1.81162	52.6756	HAL2	264	0	0	0	9.000000e-02	
+267	C7	SLES	1	17.2765	0.29928	52.1368	CTL2	264	268	269	270	-1.800000e-01	
+268	H71	SLES	1	17.0263	1.33595	52.4643	HAL2	267	0	0	0	9.000000e-02	
+269	H72	SLES	1	18.3662	0.250531	51.9066	HAL2	267	0	0	0	9.000000e-02	
+270	C8	SLES	1	16.477	-0.0712677	50.9405	CTL2	267	271	272	273	-1.800000e-01	
+271	H81	SLES	1	15.3964	-0.0213796	51.2535	HAL2	270	0	0	0	9.000000e-02	
+272	H82	SLES	1	16.7651	-1.13052	50.6847	HAL2	270	0	0	0	9.000000e-02	
+273	C9	SLES	1	16.5922	0.716524	49.6824	CTL2	270	274	275	276	-1.800000e-01	
+274	H91	SLES	1	16.2965	1.77424	49.8625	HAL2	273	0	0	0	9.000000e-02	
+275	H92	SLES	1	17.6387	0.685989	49.3042	HAL2	273	0	0	0	9.000000e-02	
+276	C10	SLES	1	15.608	-0.0423176	48.7947	CTL2	273	277	278	279	-1.800000e-01	
+277	H10	SLES	1	14.588	-0.0391775	49.2657	HAL2	276	0	0	0	9.000000e-02	
+278	H10	SLES	1	15.9205	-1.11881	48.7114	HAL2	276	0	0	0	9.000000e-02	
+279	C11	SLES	1	15.4645	0.492708	47.407	CTL2	276	280	281	282	-1.800000e-01	
+280	H11	SLES	1	15.1334	1.55386	47.493	HAL2	279	0	0	0	9.000000e-02	
+281	H11	SLES	1	16.4743	0.468091	46.9355	HAL2	279	0	0	0	9.000000e-02	
+282	C12	SLES	1	14.4523	-0.360704	46.6375	CTL3	279	283	284	285	-2.700000e-01	
+283	H12	SLES	1	13.5914	0.261463	46.3247	HAL3	282	0	0	0	9.000000e-02	
+284	H12	SLES	1	14.9411	-0.832578	45.7629	HAL3	282	0	0	0	9.000000e-02	
+285	H12	SLES	1	14.037	-1.19245	47.2581	HAL3	282	0	0	0	9.000000e-02	
+286	NA	SLES	1	20.1055	15.3421	66.8678	NA	0	0	0	0	1.000000e+00	
+287	S	SLES	1	18.2117	12.98	66.958	SL	288	289	290	291	1.330000e+00	
+288	OS1	SLES	1	18.3131	13.3288	65.5307	OSL	287	292	0	0	-2.800000e-01	
+289	OS2	SLES	1	17.7682	14.3174	67.2825	O2L	287	0	0	0	-6.500000e-01	
+290	OS3	SLES	1	19.639	12.7714	67.039	O2L	287	0	0	0	-6.500000e-01	
+291	OS4	SLES	1	17.3052	11.8702	67.0514	O2L	287	0	0	0	-6.500000e-01	
+292	C2	SLES	1	17.7115	12.7082	64.4658	CC32A	288	293	294	295	-1.100000e-01	
+293	H2A	SLES	1	16.5943	12.7444	64.5638	HCA2	292	0	0	0	9.000000e-02	
+294	H2B	SLES	1	18.05	11.6417	64.3797	HCA2	292	0	0	0	9.000000e-02	
+295	C1	SLES	1	18.2033	13.56	63.2757	CC32A	292	296	297	298	-1.000000e-02	
+296	H1B	SLES	1	17.8864	14.6291	63.3901	HCA2	295	0	0	0	9.000000e-02	
+297	H1A	SLES	1	19.3173	13.5237	63.1939	HCA2	295	0	0	0	9.000000e-02	
+298	O1	SLES	1	17.7805	13.2251	61.9938	OC30A	295	299	0	0	-3.400000e-01	
+299	C2	SLES	1	16.8994	12.1261	61.8505	CC32A	298	300	301	302	-1.000000e-02	
+300	H2A	SLES	1	15.949	12.3054	62.4302	HCA2	299	0	0	0	9.000000e-02	
+301	H2B	SLES	1	17.3652	11.1829	62.2206	HCA2	299	0	0	0	9.000000e-02	
+302	C1	SLES	1	16.8004	12.5121	60.3299	CC32A	299	303	304	305	-1.000000e-02	
+303	H1B	SLES	1	15.7203	12.6789	60.436	HCA2	302	0	0	0	9.000000e-02	
+304	H1A	SLES	1	17.3128	11.4873	60.2316	HCA2	302	0	0	0	9.000000e-02	
+305	O1	SLES	1	16.7805	12.3764	58.9323	OC30A	302	306	0	0	-3.400000e-01	
+306	C1	SLES	1	15.8461	11.4726	58.3598	CTL2	305	307	308	309	-1.800000e-01	
+307	H11	SLES	1	14.7894	11.5469	58.7407	HAL2	306	0	0	0	9.000000e-02	
+308	H12	SLES	1	16.1782	10.4158	58.5187	HAL2	306	0	0	0	9.000000e-02	
+309	C2	SLES	1	15.954	11.9035	56.8977	CTL2	306	310	311	312	-1.800000e-01	
+310	H21	SLES	1	15.5719	12.9353	56.7083	HAL2	309	0	0	0	9.000000e-02	
+311	H22	SLES	1	16.9917	11.8206	56.4918	HAL2	309	0	0	0	9.000000e-02	
+312	C3	SLES	1	15.0899	10.9308	56.2025	CTL2	309	313	314	315	-1.800000e-01	
+313	H31	SLES	1	14.0731	11.0693	56.661	HAL2	312	0	0	0	9.000000e-02	
+314	H32	SLES	1	15.5326	9.92518	56.4446	HAL2	312	0	0	0	9.000000e-02	
+315	C4	SLES	1	14.9088	10.9749	54.7198	CTL2	312	316	317	318	-1.800000e-01	
+316	H41	SLES	1	14.4663	11.9479	54.3925	HAL2	315	0	0	0	9.000000e-02	
+317	H42	SLES	1	15.8794	10.8409	54.1871	HAL2	315	0	0	0	9.000000e-02	
+318	C5	SLES	1	13.9539	9.78108	54.5848	CTL2	315	319	320	321	-1.800000e-01	
+319	H51	SLES	1	13.0302	9.94424	55.2015	HAL2	318	0	0	0	9.000000e-02	
+320	H52	SLES	1	14.4267	8.85114	54.9972	HAL2	318	0	0	0	9.000000e-02	
+321	C6	SLES	1	13.4926	9.44419	53.2332	CTL2	318	322	323	324	-1.800000e-01	
+322	H61	SLES	1	12.3696	9.46502	53.2703	HAL2	321	0	0	0	9.000000e-02	
+323	H62	SLES	1	13.77	8.36891	53.0654	HAL2	321	0	0	0	9.000000e-02	
+324	C7	SLES	1	14.0106	10.3194	52.0855	CTL2	321	325	326	327	-1.800000e-01	
+325	H71	SLES	1	13.6983	11.3882	52.1538	HAL2	324	0	0	0	9.000000e-02	
+326	H72	SLES	1	15.1159	10.2783	51.9463	HAL2	324	0	0	0	9.000000e-02	
+327	C8	SLES	1	13.3202	9.65135	50.952	CTL2	324	328	329	330	-1.800000e-01	
+328	H81	SLES	1	12.2175	9.71243	51.1721	HAL2	327	0	0	0	9.000000e-02	
+329	H82	SLES	1	13.6655	8.57841	50.9611	HAL2	327	0	0	0	9.000000e-02	
+330	C9	SLES	1	13.5041	10.1456	49.5597	CTL2	327	331	332	333	-1.800000e-01	
+331	H91	SLES	1	13.1572	11.1999	49.4769	HAL2	330	0	0	0	9.000000e-02	
+332	H92	SLES	1	14.5772	10.0871	49.2696	HAL2	330	0	0	0	9.000000e-02	
+333	C10	SLES	1	12.6198	9.15813	48.801	CTL2	330	334	335	336	-1.800000e-01	
+334	H10	SLES	1	11.5669	9.21192	49.1893	HAL2	333	0	0	0	9.000000e-02	
+335	H10	SLES	1	12.9766	8.10795	48.9833	HAL2	333	0	0	0	9.000000e-02	
+336	C11	SLES	1	12.5652	9.36393	47.3221	CTL2	333	337	338	339	-1.800000e-01	
+337	H11	SLES	1	12.1902	10.3988	47.1447	HAL2	336	0	0	0	9.000000e-02	
+338	H11	SLES	1	13.6087	9.2886	46.9375	HAL2	336	0	0	0	9.000000e-02	
+339	C12	SLES	1	11.6473	8.30913	46.6978	CTL3	336	340	341	342	-2.700000e-01	
+340	H12	SLES	1	10.7913	8.80028	46.1956	HAL3	339	0	0	0	9.000000e-02	
+341	H12	SLES	1	12.2192	7.68152	45.9868	HAL3	339	0	0	0	9.000000e-02	
+342	H12	SLES	1	11.2155	7.61496	47.4601	HAL3	339	0	0	0	9.000000e-02	
+343	NA	SLES	1	8.45399	23.8099	66.8788	NA	0	0	0	0	1.000000e+00	
+344	S	SLES	1	6.65284	21.3758	66.9487	SL	345	346	347	348	1.330000e+00	
+345	OS1	SLES	1	7.017	21.5359	65.5306	OSL	344	349	0	0	-2.800000e-01	
+346	OS2	SLES	1	6.11372	22.7167	66.991	O2L	344	0	0	0	-6.500000e-01	
+347	OS3	SLES	1	8.04345	21.2626	67.3238	O2L	344	0	0	0	-6.500000e-01	
+348	OS4	SLES	1	5.78041	20.238	67.0281	O2L	344	0	0	0	-6.500000e-01	
+349	C2	SLES	1	6.65192	20.7448	64.4714	CC32A	345	350	351	352	-1.100000e-01	
+350	H2A	SLES	1	5.53629	20.7292	64.3528	HCA2	349	0	0	0	9.000000e-02	
+351	H2B	SLES	1	7.03378	19.6976	64.6027	HCA2	349	0	0	0	9.000000e-02	
+352	C1	SLES	1	7.33746	21.4567	63.2853	CC32A	349	353	354	355	-1.000000e-02	
+353	H1B	SLES	1	6.97138	22.5114	63.1852	HCA2	352	0	0	0	9.000000e-02	
+354	H1A	SLES	1	8.44696	21.4742	63.4191	HCA2	352	0	0	0	9.000000e-02	
+355	O1	SLES	1	7.1808	20.9295	62.008	OC30A	352	356	0	0	-3.400000e-01	
+356	C2	SLES	1	6.37853	19.7722	61.8603	CC32A	355	357	358	359	-1.000000e-02	
+357	H2A	SLES	1	5.32902	19.9723	62.2208	HCA2	356	0	0	0	9.000000e-02	
+358	H2B	SLES	1	6.79325	18.9155	62.4413	HCA2	356	0	0	0	9.000000e-02	
+359	C1	SLES	1	6.56303	19.945	60.3089	CC32A	356	360	361	362	-1.000000e-02	
+360	H1B	SLES	1	5.47814	20.0619	60.1864	HCA2	359	0	0	0	9.000000e-02	
+361	H1A	SLES	1	7.11642	18.9476	60.4549	HCA2	359	0	0	0	9.000000e-02	
+362	O1	SLES	1	6.81759	19.6228	58.966	OC30A	359	363	0	0	-3.400000e-01	
+363	C1	SLES	1	6.03986	18.5981	58.3635	CTL2	362	364	365	366	-1.800000e-01	
+364	H11	SLES	1	4.92769	18.6616	58.5257	HAL2	363	0	0	0	9.000000e-02	
+365	H12	SLES	1	6.36774	17.593	58.7304	HAL2	363	0	0	0	9.000000e-02	
+366	C2	SLES	1	6.41457	18.8351	56.9012	CTL2	363	367	368	369	-1.800000e-01	
+367	H21	SLES	1	6.04424	19.8086	56.4989	HAL2	366	0	0	0	9.000000e-02	
+368	H22	SLES	1	7.51313	18.7588	56.7123	HAL2	366	0	0	0	9.000000e-02	
+369	C3	SLES	1	5.73161	17.7299	56.2023	CTL2	366	370	371	372	-1.800000e-01	
+370	H31	SLES	1	4.64158	17.8696	56.4383	HAL2	369	0	0	0	9.000000e-02	
+371	H32	SLES	1	6.15029	16.793	56.6634	HAL2	369	0	0	0	9.000000e-02	
+372	C4	SLES	1	5.83882	17.5648	54.721	CTL2	369	373	374	375	-1.800000e-01	
+373	H41	SLES	1	5.4378	18.4582	54.1817	HAL2	372	0	0	0	9.000000e-02	
+374	H42	SLES	1	6.89774	17.4171	54.4036	HAL2	372	0	0	0	9.000000e-02	
+375	C5	SLES	1	4.96561	16.3106	54.5812	CTL2	372	376	377	378	-1.800000e-01	
+376	H51	SLES	1	3.93566	16.5012	54.9848	HAL2	375	0	0	0	9.000000e-02	
+377	H52	SLES	1	5.37858	15.473	55.2028	HAL2	375	0	0	0	9.000000e-02	
+378	C6	SLES	1	4.78464	15.7699	53.2291	CTL2	375	379	380	381	-1.800000e-01	
+379	H61	SLES	1	3.67552	15.7307	53.0525	HAL2	378	0	0	0	9.000000e-02	
+380	H62	SLES	1	5.12253	14.6997	53.2708	HAL2	378	0	0	0	9.000000e-02	
+381	C7	SLES	1	5.48699	16.5122	52.0858	CTL2	378	382	383	384	-1.800000e-01	
+382	H71	SLES	1	5.1343	17.5608	51.9418	HAL2	381	0	0	0	9.000000e-02	
+383	H72	SLES	1	6.59909	16.5167	52.1629	HAL2	381	0	0	0	9.000000e-02	
+384	C8	SLES	1	5.04958	15.6599	50.9501	CTL2	381	385	386	387	-1.800000e-01	
+385	H81	SLES	1	3.92377	15.6861	50.9493	HAL2	384	0	0	0	9.000000e-02	
+386	H82	SLES	1	5.41976	14.6195	51.1761	HAL2	384	0	0	0	9.000000e-02	
+387	C9	SLES	1	5.48332	15.9733	49.5607	CTL2	384	388	389	390	-1.800000e-01	
+388	H91	SLES	1	5.12627	16.9852	49.2654	HAL2	387	0	0	0	9.000000e-02	
+389	H92	SLES	1	6.59356	15.9386	49.4876	HAL2	387	0	0	0	9.000000e-02	
+390	C10	SLES	1	4.79331	14.8439	48.7986	CTL2	387	391	392	393	-1.800000e-01	
+391	H10	SLES	1	3.6841	14.8882	48.9716	HAL2	390	0	0	0	9.000000e-02	
+392	H10	SLES	1	5.14071	13.8499	49.1919	HAL2	390	0	0	0	9.000000e-02	
+393	C11	SLES	1	5.01885	14.8465	47.3215	CTL2	390	394	395	396	-1.800000e-01	
+394	H11	SLES	1	4.65319	15.825	46.9318	HAL2	393	0	0	0	9.000000e-02	
+395	H11	SLES	1	6.1188	14.7808	47.1534	HAL2	393	0	0	0	9.000000e-02	
+396	C12	SLES	1	4.27203	13.6665	46.6933	CTL3	393	397	398	399	-2.700000e-01	
+397	H12	SLES	1	3.51423	14.0359	45.9754	HAL3	396	0	0	0	9.000000e-02	
+398	H12	SLES	1	4.98969	12.9835	46.1983	HAL3	396	0	0	0	9.000000e-02	
+399	H12	SLES	1	3.723	13.0568	47.4523	HAL3	396	0	0	0	9.000000e-02	
+400	NA	SLES	1	-5.96839	23.866	67.1749	NA	0	0	0	0	1.000000e+00	
+401	S	SLES	1	-7.62567	21.3539	66.8329	SL	402	403	404	405	1.330000e+00	
+402	OS1	SLES	1	-6.94621	21.5375	65.5391	OSL	401	406	0	0	-2.800000e-01	
+403	OS2	SLES	1	-8.21866	22.6693	66.7403	O2L	401	0	0	0	-6.500000e-01	
+404	OS3	SLES	1	-6.35839	21.3006	67.5245	O2L	401	0	0	0	-6.500000e-01	
+405	OS4	SLES	1	-8.44093	20.1781	66.7112	O2L	401	0	0	0	-6.500000e-01	
+406	C2	SLES	1	-7.01687	20.7366	64.4279	CC32A	402	407	408	409	-1.100000e-01	
+407	H2A	SLES	1	-8.07165	20.6721	64.0508	HCA2	406	0	0	0	9.000000e-02	
+408	H2B	SLES	1	-6.6304	19.7067	64.6508	HCA2	406	0	0	0	9.000000e-02	
+409	C1	SLES	1	-6.10434	21.4845	63.4322	CC32A	406	410	411	412	-1.000000e-02	
+410	H1B	SLES	1	-6.48314	22.5224	63.2433	HCA2	409	0	0	0	9.000000e-02	
+411	H1A	SLES	1	-5.05917	21.5505	63.8227	HCA2	409	0	0	0	9.000000e-02	
+412	O1	SLES	1	-5.93313	20.9576	62.1566	OC30A	409	413	0	0	-3.400000e-01	
+413	C2	SLES	1	-6.62609	19.7666	61.8308	CC32A	412	414	415	416	-1.000000e-02	
+414	H2A	SLES	1	-7.73872	19.918	61.9338	HCA2	413	0	0	0	9.000000e-02	
+415	H2B	SLES	1	-6.32174	18.9261	62.4975	HCA2	413	0	0	0	9.000000e-02	
+416	C1	SLES	1	-6.09035	19.9557	60.3652	CC32A	413	417	418	419	-1.000000e-02	
+417	H1B	SLES	1	-7.12025	20.0249	59.9908	HCA2	416	0	0	0	9.000000e-02	
+418	H1A	SLES	1	-5.54297	18.9831	60.6424	HCA2	416	0	0	0	9.000000e-02	
+419	O1	SLES	1	-5.51355	19.6522	59.1213	OC30A	416	420	0	0	-3.400000e-01	
+420	C1	SLES	1	-6.08177	18.5972	58.3585	CTL2	419	421	422	423	-1.800000e-01	
+421	H11	SLES	1	-7.20263	18.6103	58.2547	HAL2	420	0	0	0	9.000000e-02	
+422	H12	SLES	1	-5.8049	17.6057	58.7975	HAL2	420	0	0	0	9.000000e-02	
+423	C2	SLES	1	-5.3851	18.8583	57.0238	CTL2	420	424	425	426	-1.800000e-01	
+424	H21	SLES	1	-5.69348	19.8165	56.5406	HAL2	423	0	0	0	9.000000e-02	
+425	H22	SLES	1	-4.27063	18.8318	57.0985	HAL2	423	0	0	0	9.000000e-02	
+426	C3	SLES	1	-5.8351	17.7276	56.19	CTL2	423	427	428	429	-1.800000e-01	
+427	H31	SLES	1	-6.95517	17.8175	56.1627	HAL2	426	0	0	0	9.000000e-02	
+428	H32	SLES	1	-5.4952	16.8078	56.7415	HAL2	426	0	0	0	9.000000e-02	
+429	C4	SLES	1	-5.37586	17.5753	54.7762	CTL2	426	430	431	432	-1.800000e-01	
+430	H41	SLES	1	-5.67832	18.4528	54.1531	HAL2	429	0	0	0	9.000000e-02	
+431	H42	SLES	1	-4.26653	17.4764	54.717	HAL2	429	0	0	0	9.000000e-02	
+432	C5	SLES	1	-6.13524	16.2843	54.4419	CTL2	429	433	434	435	-1.800000e-01	
+433	H51	SLES	1	-7.23859	16.4268	54.5914	HAL2	432	0	0	0	9.000000e-02	
+434	H52	SLES	1	-5.84297	15.4626	55.1475	HAL2	432	0	0	0	9.000000e-02	
+435	C6	SLES	1	-5.9695	15.7432	53.088	CTL2	432	436	437	438	-1.800000e-01	
+436	H61	SLES	1	-7.00327	15.6557	52.6561	HAL2	435	0	0	0	9.000000e-02	
+437	H62	SLES	1	-5.60365	14.6889	53.2135	HAL2	435	0	0	0	9.000000e-02	
+438	C7	SLES	1	-5.05202	16.522	52.1376	CTL2	435	439	440	441	-1.800000e-01	
+439	H71	SLES	1	-5.40724	17.5546	51.9092	HAL2	438	0	0	0	9.000000e-02	
+440	H72	SLES	1	-3.99043	16.5755	52.4736	HAL2	438	0	0	0	9.000000e-02	
+441	C8	SLES	1	-5.17225	15.6571	50.9355	CTL2	438	442	443	444	-1.800000e-01	
+442	H81	SLES	1	-6.26642	15.6333	50.6703	HAL2	441	0	0	0	9.000000e-02	
+443	H82	SLES	1	-4.81964	14.6331	51.2476	HAL2	441	0	0	0	9.000000e-02	
+444	C9	SLES	1	-4.43878	15.9968	49.6851	CTL2	441	445	446	447	-1.800000e-01	
+445	H91	SLES	1	-4.76109	16.9935	49.3089	HAL2	444	0	0	0	9.000000e-02	
+446	H92	SLES	1	-3.34198	16.0119	49.8749	HAL2	444	0	0	0	9.000000e-02	
+447	C10	SLES	1	-4.87968	14.8419	48.7883	CTL2	444	448	449	450	-1.800000e-01	
+448	H10	SLES	1	-5.99936	14.8361	48.6958	HAL2	447	0	0	0	9.000000e-02	
+449	H10	SLES	1	-4.59055	13.8623	49.2574	HAL2	447	0	0	0	9.000000e-02	
+450	C11	SLES	1	-4.314	14.8624	47.4055	CTL2	447	451	452	453	-1.800000e-01	
+451	H11	SLES	1	-4.62101	15.8258	46.9356	HAL2	450	0	0	0	9.000000e-02	
+452	H11	SLES	1	-3.20352	14.8465	47.5007	HAL2	450	0	0	0	9.000000e-02	
+453	C12	SLES	1	-4.83926	13.6537	46.6257	CTL3	450	454	455	456	-2.700000e-01	
+454	H12	SLES	1	-5.42296	13.9929	45.748	HAL3	453	0	0	0	9.000000e-02	
+455	H12	SLES	1	-3.99584	13.0059	46.3167	HAL3	453	0	0	0	9.000000e-02	
+456	H12	SLES	1	-5.52352	13.0162	47.2378	HAL3	453	0	0	0	9.000000e-02	
+457	NA	SLES	1	-17.7264	15.4327	67.643	NA	0	0	0	0	1.000000e+00	
+458	S	SLES	1	-19.1428	12.9445	66.6546	SL	459	460	461	462	1.330000e+00	
+459	OS1	SLES	1	-18.2453	13.3314	65.5528	OSL	458	463	0	0	-2.800000e-01	
+460	OS2	SLES	1	-19.783	14.2407	66.6261	O2L	458	0	0	0	-6.500000e-01	
+461	OS3	SLES	1	-18.0261	12.8328	67.5645	O2L	458	0	0	0	-6.500000e-01	
+462	OS4	SLES	1	-19.8517	11.7732	66.2217	O2L	458	0	0	0	-6.500000e-01	
+463	C2	SLES	1	-18.0608	12.6949	64.3519	CC32A	459	464	465	466	-1.100000e-01	
+464	H2A	SLES	1	-19.021	12.652	63.7731	HCA2	463	0	0	0	9.000000e-02	
+465	H2B	SLES	1	-17.664	11.6564	64.5055	HCA2	463	0	0	0	9.000000e-02	
+466	C1	SLES	1	-17.023	13.605	63.6603	CC32A	463	467	468	469	-1.000000e-02	
+467	H1B	SLES	1	-17.4191	14.6469	63.5423	HCA2	466	0	0	0	9.000000e-02	
+468	H1A	SLES	1	-16.0748	13.6472	64.2505	HCA2	466	0	0	0	9.000000e-02	
+469	O1	SLES	1	-16.5863	13.2706	62.3829	OC30A	466	470	0	0	-3.400000e-01	
+470	C2	SLES	1	-17.1363	12.117	61.7733	CC32A	469	471	472	473	-1.000000e-02	
+471	H2A	SLES	1	-18.2554	12.2176	61.6787	HCA2	470	0	0	0	9.000000e-02	
+472	H2B	SLES	1	-16.9139	11.2001	62.3676	HCA2	470	0	0	0	9.000000e-02	
+473	C1	SLES	1	-16.348	12.5293	60.4773	CC32A	470	474	475	476	-1.000000e-02	
+474	H1B	SLES	1	-17.2921	12.619	59.9238	HCA2	473	0	0	0	9.000000e-02	
+475	H1A	SLES	1	-15.8068	11.5447	60.7223	HCA2	473	0	0	0	9.000000e-02	
+476	O1	SLES	1	-15.5324	12.424	59.339	OC30A	473	477	0	0	-3.400000e-01	
+477	C1	SLES	1	-15.8862	11.4711	58.3467	CTL2	476	478	479	480	-1.800000e-01	
+478	H11	SLES	1	-16.9668	11.464	58.0312	HAL2	477	0	0	0	9.000000e-02	
+479	H12	SLES	1	-15.6395	10.4363	58.6943	HAL2	477	0	0	0	9.000000e-02	
+480	C2	SLES	1	-14.9687	11.941	57.2188	CTL2	477	481	482	483	-1.800000e-01	
+481	H21	SLES	1	-15.2362	12.9481	56.8177	HAL2	480	0	0	0	9.000000e-02	
+482	H22	SLES	1	-13.8882	11.9389	57.503	HAL2	480	0	0	0	9.000000e-02	
+483	C3	SLES	1	-15.189	10.927	56.1702	CTL2	480	484	485	486	-1.800000e-01	
+484	H31	SLES	1	-16.2875	10.985	55.9395	HAL2	483	0	0	0	9.000000e-02	
+485	H32	SLES	1	-14.9056	9.94906	56.6489	HAL2	483	0	0	0	9.000000e-02	
+486	C4	SLES	1	-14.4656	10.9917	54.8642	CTL2	483	487	488	489	-1.800000e-01	
+487	H41	SLES	1	-14.6965	11.9391	54.3175	HAL2	486	0	0	0	9.000000e-02	
+488	H42	SLES	1	-13.361	10.9369	55.0077	HAL2	486	0	0	0	9.000000e-02	
+489	C5	SLES	1	-15.0734	9.73843	54.22	CTL2	486	490	491	492	-1.800000e-01	
+490	H51	SLES	1	-16.1916	9.82381	54.1714	HAL2	489	0	0	0	9.000000e-02	
+491	H52	SLES	1	-14.8712	8.8342	54.8524	HAL2	489	0	0	0	9.000000e-02	
+492	C6	SLES	1	-14.6267	9.40098	52.8636	CTL2	489	493	494	495	-1.800000e-01	
+493	H61	SLES	1	-15.5547	9.34368	52.2325	HAL2	492	0	0	0	9.000000e-02	
+494	H62	SLES	1	-14.2305	8.35137	52.9153	HAL2	492	0	0	0	9.000000e-02	
+495	C7	SLES	1	-13.5943	10.3353	52.2211	CTL2	492	496	497	498	-1.800000e-01	
+496	H71	SLES	1	-13.9596	11.3783	52.0687	HAL2	495	0	0	0	9.000000e-02	
+497	H72	SLES	1	-12.619	10.3734	52.7598	HAL2	495	0	0	0	9.000000e-02	
+498	C8	SLES	1	-13.4377	9.64687	50.9138	CTL2	495	499	500	501	-1.800000e-01	
+499	H81	SLES	1	-14.4598	9.62701	50.4415	HAL2	498	0	0	0	9.000000e-02	
+500	H82	SLES	1	-13.0911	8.6003	51.1482	HAL2	498	0	0	0	9.000000e-02	
+501	C9	SLES	1	-12.5043	10.1837	49.8854	CTL2	498	502	503	504	-1.800000e-01	
+502	H91	SLES	1	-12.8077	11.2132	49.5908	HAL2	501	0	0	0	9.000000e-02	
+503	H92	SLES	1	-11.465	10.2057	50.2836	HAL2	501	0	0	0	9.000000e-02	
+504	C10	SLES	1	-12.7025	9.15498	48.7741	CTL2	501	505	506	507	-1.800000e-01	
+505	H10	SLES	1	-13.7829	9.1275	48.4673	HAL2	504	0	0	0	9.000000e-02	
+506	H10	SLES	1	-12.4501	8.12801	49.1549	HAL2	504	0	0	0	9.000000e-02	
+507	C11	SLES	1	-11.8906	9.38963	47.5419	CTL2	504	508	509	510	-1.800000e-01	
+508	H11	SLES	1	-12.1595	10.4	47.1547	HAL2	507	0	0	0	9.000000e-02	
+509	H11	SLES	1	-10.8184	9.3949	47.8467	HAL2	507	0	0	0	9.000000e-02	
+510	C12	SLES	1	-12.1902	8.28844	46.5209	CTL3	507	511	512	513	-2.700000e-01	
+511	H12	SLES	1	-12.6182	8.73068	45.6004	HAL3	510	0	0	0	9.000000e-02	
+512	H12	SLES	1	-11.268	7.71776	46.2968	HAL3	510	0	0	0	9.000000e-02	
+513	H12	SLES	1	-12.9389	7.5493	46.8986	HAL3	510	0	0	0	9.000000e-02	
+514	NA	SLES	1	-22.2983	1.64418	68.1043	NA	0	0	0	0	1.000000e+00	
+515	S	SLES	1	-23.5118	-0.607557	66.4822	SL	516	517	518	519	1.330000e+00	
+516	OS1	SLES	1	-22.5636	0.0495181	65.5665	OSL	515	520	0	0	-2.800000e-01	
+517	OS2	SLES	1	-24.2159	0.637759	66.6921	O2L	515	0	0	0	-6.500000e-01	
+518	OS3	SLES	1	-22.4548	-0.880562	67.4285	O2L	515	0	0	0	-6.500000e-01	
+519	OS4	SLES	1	-24.1272	-1.67631	65.7467	O2L	515	0	0	0	-6.500000e-01	
+520	C2	SLES	1	-22.2651	-0.293442	64.2725	CC32A	516	521	522	523	-1.100000e-01	
+521	H2A	SLES	1	-23.1805	-0.239842	63.6258	HCA2	520	0	0	0	9.000000e-02	
+522	H2B	SLES	1	-21.8255	-1.32482	64.2223	HCA2	520	0	0	0	9.000000e-02	
+523	C1	SLES	1	-21.2324	0.785828	63.8824	CC32A	520	524	525	526	-1.000000e-02	
+524	H1B	SLES	1	-21.6739	1.81251	63.968	HCA2	523	0	0	0	9.000000e-02	
+525	H1A	SLES	1	-20.3297	0.728524	64.539	HCA2	523	0	0	0	9.000000e-02	
+526	O1	SLES	1	-20.6935	0.763312	62.6006	OC30A	523	527	0	0	-3.400000e-01	
+527	C2	SLES	1	-21.1396	-0.242648	61.7096	CC32A	526	528	529	530	-1.000000e-02	
+528	H2A	SLES	1	-22.2535	-0.164001	61.5531	HCA2	527	0	0	0	9.000000e-02	
+529	H2B	SLES	1	-20.9098	-1.26114	62.1013	HCA2	527	0	0	0	9.000000e-02	
+530	C1	SLES	1	-20.2883	0.478817	60.6024	CC32A	527	531	532	533	-1.000000e-02	
+531	H1B	SLES	1	-21.1963	0.65649	60.0111	HCA2	530	0	0	0	9.000000e-02	
+532	H1A	SLES	1	-19.7139	-0.515444	60.6643	HCA2	530	0	0	0	9.000000e-02	
+533	O1	SLES	1	-19.3933	0.661847	59.5359	OC30A	530	534	0	0	-3.400000e-01	
+534	C1	SLES	1	-19.6287	-0.0556061	58.3327	CTL2	533	535	536	537	-1.800000e-01	
+535	H11	SLES	1	-20.6836	-0.0306716	57.9406	HAL2	534	0	0	0	9.000000e-02	
+536	H12	SLES	1	-19.3518	-1.13244	58.4603	HAL2	534	0	0	0	9.000000e-02	
+537	C2	SLES	1	-18.6631	0.688909	57.4116	CTL2	534	538	539	540	-1.800000e-01	
+538	H21	SLES	1	-18.9555	1.75006	57.2243	HAL2	537	0	0	0	9.000000e-02	
+539	H22	SLES	1	-17.6056	0.661981	57.7713	HAL2	537	0	0	0	9.000000e-02	
+540	C3	SLES	1	-18.7584	-0.0705721	56.1505	CTL2	537	541	542	543	-1.800000e-01	
+541	H31	SLES	1	-19.8404	-0.00200562	55.8539	HAL2	540	0	0	0	9.000000e-02	
+542	H32	SLES	1	-18.4569	-1.1202	56.421	HAL2	540	0	0	0	9.000000e-02	
+543	C4	SLES	1	-17.9529	0.312422	54.9515	CTL2	540	544	545	546	-1.800000e-01	
+544	H41	SLES	1	-18.1959	1.34952	54.6122	HAL2	543	0	0	0	9.000000e-02	
+545	H42	SLES	1	-16.8591	0.266707	55.1645	HAL2	543	0	0	0	9.000000e-02	
+546	C5	SLES	1	-18.449	-0.785032	54.0004	CTL2	543	547	548	549	-1.800000e-01	
+547	H51	SLES	1	-19.5643	-0.731426	53.8853	HAL2	546	0	0	0	9.000000e-02	
+548	H52	SLES	1	-18.2426	-1.8004	54.4303	HAL2	546	0	0	0	9.000000e-02	
+549	C6	SLES	1	-17.8945	-0.792326	52.6418	CTL2	546	550	551	552	-1.800000e-01	
+550	H61	SLES	1	-18.7736	-0.739757	51.9436	HAL2	549	0	0	0	9.000000e-02	
+551	H62	SLES	1	-17.448	-1.81162	52.4901	HAL2	549	0	0	0	9.000000e-02	
+552	C7	SLES	1	-16.8717	0.29928	52.3044	CTL2	549	553	554	555	-1.800000e-01	
+553	H71	SLES	1	-17.2803	1.33595	52.3591	HAL2	552	0	0	0	9.000000e-02	
+554	H72	SLES	1	-15.9385	0.250531	52.9122	HAL2	552	0	0	0	9.000000e-02	
+555	C8	SLES	1	-16.5912	-0.0712677	50.8932	CTL2	552	556	557	558	-1.800000e-01	
+556	H81	SLES	1	-17.5766	-0.0213796	50.3505	HAL2	555	0	0	0	9.000000e-02	
+557	H82	SLES	1	-16.2066	-1.13052	50.916	HAL2	555	0	0	0	9.000000e-02	
+558	C9	SLES	1	-15.6201	0.716524	50.085	CTL2	555	559	560	561	-1.800000e-01	
+559	H91	SLES	1	-15.9566	1.77424	50.0033	HAL2	558	0	0	0	9.000000e-02	
+560	H92	SLES	1	-14.6127	0.685989	50.5576	HAL2	558	0	0	0	9.000000e-02	
+561	C10	SLES	1	-15.6884	-0.0423176	48.7614	CTL2	558	562	563	564	-1.800000e-01	
+562	H10	SLES	1	-16.7427	-0.0391775	48.3732	HAL2	561	0	0	0	9.000000e-02	
+563	H10	SLES	1	-15.4085	-1.11881	48.9235	HAL2	561	0	0	0	9.000000e-02	
+564	C11	SLES	1	-14.8085	0.492708	47.6787	CTL2	561	565	566	567	-1.800000e-01	
+565	H11	SLES	1	-15.1035	1.55386	47.5054	HAL2	564	0	0	0	9.000000e-02	
+566	H11	SLES	1	-13.7612	0.468091	48.0593	HAL2	564	0	0	0	9.000000e-02	
+567	C12	SLES	1	-14.9802	-0.360704	46.4189	CTL3	564	568	569	570	-2.700000e-01	
+568	H12	SLES	1	-15.3678	0.261463	45.5889	HAL3	567	0	0	0	9.000000e-02	
+569	H12	SLES	1	-14.0162	-0.832578	46.1461	HAL3	567	0	0	0	9.000000e-02	
+570	H12	SLES	1	-15.7127	-1.19245	46.5641	HAL3	567	0	0	0	9.000000e-02	
+571	NA	SLES	1	-17.8454	-12.2308	68.3827	NA	0	0	0	0	1.000000e+00	
+572	S	SLES	1	-19.0988	-14.1277	66.3813	SL	573	574	575	576	1.330000e+00	
+573	OS1	SLES	1	-18.2489	-13.235	65.575	OSL	572	577	0	0	-2.800000e-01	
+574	OS2	SLES	1	-19.8291	-12.9987	66.913	O2L	572	0	0	0	-6.500000e-01	
+575	OS3	SLES	1	-17.9624	-14.5476	67.1684	O2L	572	0	0	0	-6.500000e-01	
+576	OS4	SLES	1	-19.7303	-15.0377	65.4676	O2L	572	0	0	0	-6.500000e-01	
+577	C2	SLES	1	-18.0395	-13.2664	64.2199	CC32A	573	578	579	580	-1.100000e-01	
+578	H2A	SLES	1	-19.0036	-13.119	63.6652	HCA2	577	0	0	0	9.000000e-02	
+579	H2B	SLES	1	-17.5681	-14.2364	63.9095	HCA2	577	0	0	0	9.000000e-02	
+580	C1	SLES	1	-17.0799	-12.0747	64.0138	CC32A	577	581	582	583	-1.000000e-02	
+581	H1B	SLES	1	-17.5503	-11.1172	64.3577	HCA2	580	0	0	0	9.000000e-02	
+582	H1A	SLES	1	-16.1275	-12.2285	64.5782	HCA2	580	0	0	0	9.000000e-02	
+583	O1	SLES	1	-16.6416	-11.7841	62.7263	OC30A	580	584	0	0	-3.400000e-01	
+584	C2	SLES	1	-17.1188	-12.5896	61.6641	CC32A	583	585	586	587	-1.000000e-02	
+585	H2A	SLES	1	-18.2436	-12.5369	61.605	HCA2	584	0	0	0	9.000000e-02	
+586	H2B	SLES	1	-16.8226	-13.656	61.8003	HCA2	584	0	0	0	9.000000e-02	
+587	C1	SLES	1	-16.3827	-11.5968	60.6927	CC32A	584	588	589	590	-1.000000e-02	
+588	H1B	SLES	1	-17.3396	-11.3406	60.2192	HCA2	587	0	0	0	9.000000e-02	
+589	H1A	SLES	1	-15.7695	-12.5484	60.4905	HCA2	587	0	0	0	9.000000e-02	
+590	O1	SLES	1	-15.5803	-11.1351	59.6368	OC30A	587	591	0	0	-3.400000e-01	
+591	C1	SLES	1	-15.8822	-11.5794	58.3217	CTL2	590	592	593	594	-1.800000e-01	
+592	H11	SLES	1	-16.9646	-11.5237	58.0174	HAL2	591	0	0	0	9.000000e-02	
+593	H12	SLES	1	-15.5575	-12.6416	58.1848	HAL2	591	0	0	0	9.000000e-02	
+594	C2	SLES	1	-15.0186	-10.5994	57.5287	CTL2	591	595	596	597	-1.800000e-01	
+595	H21	SLES	1	-15.3629	-9.54006	57.605	HAL2	594	0	0	0	9.000000e-02	
+596	H22	SLES	1	-13.9361	-10.6497	57.8008	HAL2	594	0	0	0	9.000000e-02	
+597	C3	SLES	1	-15.1839	-11.0644	56.1385	CTL2	594	598	599	600	-1.800000e-01	
+598	H31	SLES	1	-16.2874	-10.9889	55.9386	HAL2	597	0	0	0	9.000000e-02	
+599	H32	SLES	1	-14.8245	-12.1305	56.1449	HAL2	597	0	0	0	9.000000e-02	
+600	C4	SLES	1	-14.4883	-10.3833	55.0048	CTL2	597	601	602	603	-1.800000e-01	
+601	H41	SLES	1	-14.7942	-9.31107	54.9246	HAL2	600	0	0	0	9.000000e-02	
+602	H42	SLES	1	-13.3803	-10.4175	55.1276	HAL2	600	0	0	0	9.000000e-02	
+603	C5	SLES	1	-15.0166	-11.2672	53.8669	CTL2	600	604	605	606	-1.800000e-01	
+604	H51	SLES	1	-16.1386	-11.2482	53.8423	HAL2	603	0	0	0	9.000000e-02	
+605	H52	SLES	1	-14.7408	-12.3403	54.0425	HAL2	603	0	0	0	9.000000e-02	
+606	C6	SLES	1	-14.5693	-10.944	52.5072	CTL2	603	607	608	609	-1.800000e-01	
+607	H61	SLES	1	-15.5012	-10.7843	51.8997	HAL2	606	0	0	0	9.000000e-02	
+608	H62	SLES	1	-14.0993	-11.8793	52.1003	HAL2	606	0	0	0	9.000000e-02	
+609	C7	SLES	1	-13.6159	-9.75244	52.3557	CTL2	606	610	611	612	-1.800000e-01	
+610	H71	SLES	1	-14.0563	-8.77666	52.6697	HAL2	609	0	0	0	9.000000e-02	
+611	H72	SLES	1	-12.6372	-9.88551	52.8725	HAL2	609	0	0	0	9.000000e-02	
+612	C8	SLES	1	-13.4325	-9.78566	50.8817	CTL2	609	613	614	615	-1.800000e-01	
+613	H81	SLES	1	-14.4582	-9.66865	50.4319	HAL2	612	0	0	0	9.000000e-02	
+614	H82	SLES	1	-13.0092	-10.8019	50.6397	HAL2	612	0	0	0	9.000000e-02	
+615	C9	SLES	1	-12.5562	-8.78832	50.2077	CTL2	612	616	617	618	-1.800000e-01	
+616	H91	SLES	1	-12.9361	-7.75802	50.3889	HAL2	615	0	0	0	9.000000e-02	
+617	H92	SLES	1	-11.5147	-8.86979	50.5922	HAL2	615	0	0	0	9.000000e-02	
+618	C10	SLES	1	-12.6994	-9.23739	48.755	CTL2	615	619	620	621	-1.800000e-01	
+619	H10	SLES	1	-13.7801	-9.20379	48.4496	HAL2	618	0	0	0	9.000000e-02	
+620	H10	SLES	1	-12.3691	-10.3068	48.6516	HAL2	618	0	0	0	9.000000e-02	
+621	C11	SLES	1	-11.9262	-8.43013	47.7636	CTL2	618	622	623	624	-1.800000e-01	
+622	H11	SLES	1	-12.2719	-7.37401	47.8537	HAL2	621	0	0	0	9.000000e-02	
+623	H11	SLES	1	-10.8523	-8.48334	48.0573	HAL2	621	0	0	0	9.000000e-02	
+624	C12	SLES	1	-12.1641	-8.99088	46.3586	CTL3	621	625	626	627	-2.700000e-01	
+625	H12	SLES	1	-12.6372	-8.2215	45.718	HAL3	624	0	0	0	9.000000e-02	
+626	H12	SLES	1	-11.2077	-9.33913	45.9222	HAL3	624	0	0	0	9.000000e-02	
+627	H12	SLES	1	-12.8525	-9.87149	46.3621	HAL3	624	0	0	0	9.000000e-02	
+628	NA	SLES	1	-6.04196	-20.804	68.3717	NA	0	0	0	0	1.000000e+00	
+629	S	SLES	1	-7.59849	-22.4853	66.3906	SL	630	631	632	633	1.330000e+00	
+630	OS1	SLES	1	-6.94843	-21.4453	65.5751	OSL	629	634	0	0	-2.800000e-01	
+631	OS2	SLES	1	-8.2472	-21.4816	67.2045	O2L	629	0	0	0	-6.500000e-01	
+632	OS3	SLES	1	-6.31899	-22.9404	66.8836	O2L	629	0	0	0	-6.500000e-01	
+633	OS4	SLES	1	-8.36592	-23.2999	65.491	O2L	629	0	0	0	-6.500000e-01	
+634	C2	SLES	1	-7.00374	-21.283	64.2143	CC32A	630	635	636	637	-1.100000e-01	
+635	H2A	SLES	1	-8.06092	-21.1187	63.8762	HCA2	634	0	0	0	9.000000e-02	
+636	H2B	SLES	1	-6.57113	-22.1739	63.6864	HCA2	634	0	0	0	9.000000e-02	
+637	C1	SLES	1	-6.1395	-20.0211	64.0042	CC32A	634	638	639	640	-1.000000e-02	
+638	H1B	SLES	1	-6.56424	-19.147	64.5627	HCA2	637	0	0	0	9.000000e-02	
+639	H1A	SLES	1	-5.09177	-20.1938	64.353	HCA2	637	0	0	0	9.000000e-02	
+640	O1	SLES	1	-5.96728	-19.5361	62.7122	OC30A	637	641	0	0	-3.400000e-01	
+641	C2	SLES	1	-6.61524	-20.2185	61.6542	CC32A	640	642	643	644	-1.000000e-02	
+642	H2A	SLES	1	-7.73139	-20.2235	61.8144	HCA2	641	0	0	0	9.000000e-02	
+643	H2B	SLES	1	-6.26532	-21.2747	61.5795	HCA2	641	0	0	0	9.000000e-02	
+644	C1	SLES	1	-6.11177	-19.064	60.7137	CC32A	641	645	646	647	-1.000000e-02	
+645	H1B	SLES	1	-7.14962	-18.8023	60.4687	HCA2	644	0	0	0	9.000000e-02	
+646	H1A	SLES	1	-5.51991	-19.943	60.2672	HCA2	644	0	0	0	9.000000e-02	
+647	O1	SLES	1	-5.54317	-18.4197	59.6031	OC30A	644	648	0	0	-3.400000e-01	
+648	C1	SLES	1	-6.07928	-18.7007	58.318	CTL2	647	649	650	651	-1.800000e-01	
+649	H11	SLES	1	-7.20126	-18.6675	58.2324	HAL2	648	0	0	0	9.000000e-02	
+650	H12	SLES	1	-5.75423	-19.7146	57.9731	HAL2	648	0	0	0	9.000000e-02	
+651	C2	SLES	1	-5.41592	-17.5754	57.5252	CTL2	648	652	653	654	-1.800000e-01	
+652	H21	SLES	1	-5.77178	-16.5574	57.8145	HAL2	651	0	0	0	9.000000e-02	
+653	H22	SLES	1	-4.30025	-17.599	57.5804	HAL2	651	0	0	0	9.000000e-02	
+654	C3	SLES	1	-5.83194	-17.859	56.1386	CTL2	651	655	656	657	-1.800000e-01	
+655	H31	SLES	1	-6.95508	-17.8212	56.1613	HAL2	654	0	0	0	9.000000e-02	
+656	H32	SLES	1	-5.44508	-18.8939	55.9261	HAL2	654	0	0	0	9.000000e-02	
+657	C4	SLES	1	-5.38984	-16.9934	55.0036	CTL2	654	658	659	660	-1.800000e-01	
+658	H41	SLES	1	-5.7387	-15.9396	55.1354	HAL2	657	0	0	0	9.000000e-02	
+659	H42	SLES	1	-4.27847	-16.9797	54.9112	HAL2	657	0	0	0	9.000000e-02	
+660	C5	SLES	1	-6.10012	-17.7462	53.8705	CTL2	657	661	662	663	-1.800000e-01	
+661	H51	SLES	1	-7.20586	-17.7889	54.059	HAL2	660	0	0	0	9.000000e-02	
+662	H52	SLES	1	-5.76242	-18.8154	53.8369	HAL2	660	0	0	0	9.000000e-02	
+663	C6	SLES	1	-5.93405	-17.2188	52.5112	CTL2	660	664	665	666	-1.800000e-01	
+664	H61	SLES	1	-6.97017	-17.0334	52.1176	HAL2	663	0	0	0	9.000000e-02	
+665	H62	SLES	1	-5.52259	-18.0626	51.8948	HAL2	663	0	0	0	9.000000e-02	
+666	C7	SLES	1	-5.06541	-15.9647	52.3554	CTL2	663	667	668	669	-1.800000e-01	
+667	H71	SLES	1	-5.46702	-15.0667	52.8817	HAL2	666	0	0	0	9.000000e-02	
+668	H72	SLES	1	-4.00164	-16.109	52.656	HAL2	666	0	0	0	9.000000e-02	
+669	C8	SLES	1	-5.16906	-15.7898	50.8836	CTL2	666	670	671	672	-1.800000e-01	
+670	H81	SLES	1	-6.26546	-15.6731	50.6547	HAL2	669	0	0	0	9.000000e-02	
+671	H82	SLES	1	-4.76906	-16.7384	50.4247	HAL2	669	0	0	0	9.000000e-02	
+672	C9	SLES	1	-4.47084	-14.6624	50.2067	CTL2	669	673	674	675	-1.800000e-01	
+673	H91	SLES	1	-4.84048	-13.6893	50.6004	HAL2	672	0	0	0	9.000000e-02	
+674	H92	SLES	1	-3.37268	-14.7343	50.3742	HAL2	672	0	0	0	9.000000e-02	
+675	C10	SLES	1	-4.87779	-14.9207	48.7575	CTL2	672	676	677	678	-1.800000e-01	
+676	H10	SLES	1	-5.99761	-14.909	48.6673	HAL2	675	0	0	0	9.000000e-02	
+677	H10	SLES	1	-4.54049	-15.9458	48.443	HAL2	675	0	0	0	9.000000e-02	
+678	C11	SLES	1	-4.33604	-13.9449	47.7641	CTL2	675	679	680	681	-1.800000e-01	
+679	H11	SLES	1	-4.69054	-12.932	48.0667	HAL2	678	0	0	0	9.000000e-02	
+680	H11	SLES	1	-3.22446	-13.9748	47.8414	HAL2	678	0	0	0	9.000000e-02	
+681	C12	SLES	1	-4.82312	-14.3255	46.3631	CTL3	678	682	683	684	-2.700000e-01	
+682	H12	SLES	1	-5.43465	-13.5059	45.9383	HAL3	681	0	0	0	9.000000e-02	
+683	H12	SLES	1	-3.95859	-14.5564	45.7107	HAL3	681	0	0	0	9.000000e-02	
+684	H12	SLES	1	-5.47017	-15.2369	46.3699	HAL3	681	0	0	0	9.000000e-02	
+685	NA	SLES	1	8.52756	-20.748	68.0756	NA	0	0	0	0	1.000000e+00	
+686	S	SLES	1	6.62565	-22.5072	66.5065	SL	687	688	689	690	1.330000e+00	
+687	OS1	SLES	1	7.01922	-21.4437	65.5667	OSL	686	691	0	0	-2.800000e-01	
+688	OS2	SLES	1	6.14225	-21.5291	67.4553	O2L	686	0	0	0	-6.500000e-01	
+689	OS3	SLES	1	8.00405	-22.9025	66.6828	O2L	686	0	0	0	-6.500000e-01	
+690	OS4	SLES	1	5.7054	-23.3598	65.8079	O2L	686	0	0	0	-6.500000e-01	
+691	C2	SLES	1	6.63879	-21.2913	64.2578	CC32A	687	692	693	694	-1.100000e-01	
+692	H2A	SLES	1	5.52556	-21.1759	64.1782	HCA2	691	0	0	0	9.000000e-02	
+693	H2B	SLES	1	6.9745	-22.1649	63.6384	HCA2	691	0	0	0	9.000000e-02	
+694	C1	SLES	1	7.37262	-19.9933	63.8573	CC32A	691	695	696	697	-1.000000e-02	
+695	H1B	SLES	1	7.05248	-19.136	64.5045	HCA2	694	0	0	0	9.000000e-02	
+696	H1A	SLES	1	8.47956	-20.1174	63.9494	HCA2	694	0	0	0	9.000000e-02	
+697	O1	SLES	1	7.21495	-19.508	62.5636	OC30A	694	698	0	0	-3.400000e-01	
+698	C2	SLES	1	6.36767	-20.2241	61.6837	CC32A	697	699	700	701	-1.000000e-02	
+699	H2A	SLES	1	5.32168	-20.2778	62.1014	HCA2	698	0	0	0	9.000000e-02	
+700	H2B	SLES	1	6.73683	-21.2641	61.5233	HCA2	698	0	0	0	9.000000e-02	
+701	C1	SLES	1	6.58445	-19.0533	60.6574	CC32A	698	702	703	704	-1.000000e-02	
+702	H1B	SLES	1	5.50751	-18.8393	60.6643	HCA2	701	0	0	0	9.000000e-02	
+703	H1A	SLES	1	7.09336	-19.9075	60.0797	HCA2	701	0	0	0	9.000000e-02	
+704	O1	SLES	1	6.8472	-18.3903	59.4478	OC30A	701	705	0	0	-3.400000e-01	
+705	C1	SLES	1	6.03737	-18.7017	58.323	CTL2	704	706	707	708	-1.800000e-01	
+706	H11	SLES	1	4.92631	-18.7187	58.5034	HAL2	705	0	0	0	9.000000e-02	
+707	H12	SLES	1	6.31707	-19.7019	57.9061	HAL2	705	0	0	0	9.000000e-02	
+708	C2	SLES	1	6.44539	-17.5522	57.4026	CTL2	705	709	710	711	-1.800000e-01	
+709	H21	SLES	1	6.12254	-16.5495	57.7727	HAL2	708	0	0	0	9.000000e-02	
+710	H22	SLES	1	7.54275	-17.526	57.1941	HAL2	708	0	0	0	9.000000e-02	
+711	C3	SLES	1	5.72845	-17.8614	56.151	CTL2	708	712	713	714	-1.800000e-01	
+712	H31	SLES	1	4.64149	-17.8734	56.4369	HAL2	711	0	0	0	9.000000e-02	
+713	H32	SLES	1	6.10017	-18.8791	55.848	HAL2	711	0	0	0	9.000000e-02	
+714	C4	SLES	1	5.8528	-16.983	54.9484	CTL2	711	715	716	717	-1.800000e-01	
+715	H41	SLES	1	5.49818	-15.945	55.164	HAL2	714	0	0	0	9.000000e-02	
+716	H42	SLES	1	6.90967	-16.9204	54.5977	HAL2	714	0	0	0	9.000000e-02	
+717	C5	SLES	1	4.93049	-17.7726	54.0098	CTL2	714	718	719	720	-1.800000e-01	
+718	H51	SLES	1	3.90294	-17.8633	54.4524	HAL2	717	0	0	0	9.000000e-02	
+719	H52	SLES	1	5.29803	-18.8259	53.8923	HAL2	717	0	0	0	9.000000e-02	
+720	C6	SLES	1	4.74919	-17.2455	52.6524	CTL2	717	721	722	723	-1.800000e-01	
+721	H61	SLES	1	3.64242	-17.1084	52.514	HAL2	720	0	0	0	9.000000e-02	
+722	H62	SLES	1	5.04148	-18.0735	51.9521	HAL2	720	0	0	0	9.000000e-02	
+723	C7	SLES	1	5.50038	-15.9549	52.3036	CTL2	720	724	725	726	-1.800000e-01	
+724	H71	SLES	1	5.19408	-15.0729	52.9142	HAL2	723	0	0	0	9.000000e-02	
+725	H72	SLES	1	6.6103	-16.0502	52.3452	HAL2	723	0	0	0	9.000000e-02	
+726	C8	SLES	1	5.04639	-15.7926	50.8982	CTL2	723	727	728	729	-1.800000e-01	
+727	H81	SLES	1	3.92282	-15.7259	50.9337	HAL2	726	0	0	0	9.000000e-02	
+728	H82	SLES	1	5.36918	-16.7249	50.3532	HAL2	726	0	0	0	9.000000e-02	
+729	C9	SLES	1	5.51538	-14.6389	50.0823	CTL2	726	730	731	732	-1.800000e-01	
+730	H91	SLES	1	5.20566	-13.6811	50.5569	HAL2	729	0	0	0	9.000000e-02	
+731	H92	SLES	1	6.62425	-14.6611	49.9869	HAL2	729	0	0	0	9.000000e-02	
+732	C10	SLES	1	4.79141	-14.9227	48.7678	CTL2	729	733	734	735	-1.800000e-01	
+733	H10	SLES	1	3.68235	-14.9612	48.9431	HAL2	732	0	0	0	9.000000e-02	
+734	H10	SLES	1	5.09065	-15.9334	48.3775	HAL2	732	0	0	0	9.000000e-02	
+735	C11	SLES	1	5.0409	-13.929	47.6802	CTL2	732	736	737	738	-1.800000e-01	
+736	H11	SLES	1	4.72271	-12.9313	48.0628	HAL2	735	0	0	0	9.000000e-02	
+737	H11	SLES	1	6.13975	-13.9091	47.4941	HAL2	735	0	0	0	9.000000e-02	
+738	C12	SLES	1	4.25589	-14.3383	46.4307	CTL3	735	739	740	741	-2.700000e-01	
+739	H12	SLES	1	3.52592	-13.549	46.1657	HAL3	738	0	0	0	9.000000e-02	
+740	H12	SLES	1	4.95244	-14.5341	45.5923	HAL3	738	0	0	0	9.000000e-02	
+741	H12	SLES	1	3.66965	-15.2775	46.5843	HAL3	738	0	0	0	9.000000e-02	
+742	NA	SLES	1	20.2245	-12.1402	67.6075	NA	0	0	0	0	1.000000e+00	
+743	S	SLES	1	18.1677	-14.1631	66.6847	SL	744	745	746	747	1.330000e+00	
+744	OS1	SLES	1	18.3167	-13.2324	65.553	OSL	743	748	0	0	-2.800000e-01	
+745	OS2	SLES	1	17.8144	-13.0754	67.5694	O2L	743	0	0	0	-6.500000e-01	
+746	OS3	SLES	1	19.5752	-14.4862	66.6429	O2L	743	0	0	0	-6.500000e-01	
+747	OS4	SLES	1	17.1839	-15.1347	66.2973	O2L	743	0	0	0	-6.500000e-01	
+748	C2	SLES	1	17.6902	-13.2797	64.3337	CC32A	744	749	750	751	-1.100000e-01	
+749	H2A	SLES	1	16.577	-13.2115	64.4559	HCA2	748	0	0	0	9.000000e-02	
+750	H2B	SLES	1	17.9541	-14.2217	63.7837	HCA2	748	0	0	0	9.000000e-02	
+751	C1	SLES	1	18.2601	-12.0297	63.6292	CC32A	748	752	753	754	-1.000000e-02	
+752	H1B	SLES	1	18.0176	-11.0994	64.2055	HCA2	751	0	0	0	9.000000e-02	
+753	H1A	SLES	1	19.3701	-12.105	63.5217	HCA2	751	0	0	0	9.000000e-02	
+754	O1	SLES	1	17.8358	-11.7386	62.3372	OC30A	751	755	0	0	-3.400000e-01	
+755	C2	SLES	1	16.8818	-12.5986	61.7413	CC32A	754	756	757	758	-1.000000e-02	
+756	H2A	SLES	1	15.9371	-12.6248	62.3565	HCA2	755	0	0	0	9.000000e-02	
+757	H2B	SLES	1	17.2739	-13.6388	61.6532	HCA2	755	0	0	0	9.000000e-02	
+758	C1	SLES	1	16.8351	-11.5796	60.5453	CC32A	755	759	760	761	-1.000000e-02	
+759	H1B	SLES	1	15.7679	-11.4004	60.7313	HCA2	758	0	0	0	9.000000e-02	
+760	H1A	SLES	1	17.2755	-12.4911	59.9998	HCA2	758	0	0	0	9.000000e-02	
+761	O1	SLES	1	16.8285	-11.0876	59.2301	OC30A	758	762	0	0	-3.400000e-01	
+762	C1	SLES	1	15.8421	-11.5809	58.3348	CTL2	761	763	764	765	-1.800000e-01	
+763	H11	SLES	1	14.7872	-11.6067	58.7269	HAL2	762	0	0	0	9.000000e-02	
+764	H12	SLES	1	16.0962	-12.6211	58.0093	HAL2	762	0	0	0	9.000000e-02	
+765	C2	SLES	1	16.0039	-10.5619	57.2076	CTL2	762	766	767	768	-1.800000e-01	
+766	H21	SLES	1	15.6986	-9.52728	57.4956	HAL2	765	0	0	0	9.000000e-02	
+767	H22	SLES	1	17.0396	-10.5315	56.7896	HAL2	765	0	0	0	9.000000e-02	
+768	C3	SLES	1	15.0848	-11.0682	56.1707	CTL2	765	769	770	771	-1.800000e-01	
+769	H31	SLES	1	14.0729	-11.0732	56.6601	HAL2	768	0	0	0	9.000000e-02	
+770	H32	SLES	1	15.4515	-12.1066	55.9406	HAL2	768	0	0	0	9.000000e-02	
+771	C4	SLES	1	14.9314	-10.3664	54.8604	CTL2	768	772	773	774	-1.800000e-01	
+772	H41	SLES	1	14.564	-9.31984	54.9996	HAL2	771	0	0	0	9.000000e-02	
+773	H42	SLES	1	15.8987	-10.3215	54.3071	HAL2	771	0	0	0	9.000000e-02	
+774	C5	SLES	1	13.8971	-11.3098	54.2316	CTL2	771	775	776	777	-1.800000e-01	
+775	H51	SLES	1	12.9773	-11.3686	54.8724	HAL2	774	0	0	0	9.000000e-02	
+776	H52	SLES	1	14.2963	-12.3572	54.1873	HAL2	774	0	0	0	9.000000e-02	
+777	C6	SLES	1	13.4352	-10.9872	52.8767	CTL2	774	778	779	780	-1.800000e-01	
+778	H61	SLES	1	12.3161	-10.9056	52.9376	HAL2	777	0	0	0	9.000000e-02	
+779	H62	SLES	1	13.6388	-11.8969	52.2504	HAL2	777	0	0	0	9.000000e-02	
+780	C7	SLES	1	14.0323	-9.73658	52.2201	CTL2	777	781	782	783	-1.800000e-01	
+781	H71	SLES	1	13.795	-8.78661	52.7548	HAL2	780	0	0	0	9.000000e-02	
+782	H72	SLES	1	15.134	-9.79039	52.059	HAL2	780	0	0	0	9.000000e-02	
+783	C8	SLES	1	13.3151	-9.79013	50.92	CTL2	780	784	785	786	-1.800000e-01	
+784	H81	SLES	1	12.216	-9.75406	51.1625	HAL2	783	0	0	0	9.000000e-02	
+785	H82	SLES	1	13.5836	-10.78	50.4525	HAL2	783	0	0	0	9.000000e-02	
+786	C9	SLES	1	13.556	-8.75024	49.882	CTL2	783	787	788	789	-1.800000e-01	
+787	H91	SLES	1	13.2856	-7.7447	50.2751	HAL2	786	0	0	0	9.000000e-02	
+788	H92	SLES	1	14.6269	-8.75123	49.5782	HAL2	786	0	0	0	9.000000e-02	
+789	C10	SLES	1	12.6168	-9.24054	48.782	CTL2	786	790	791	792	-1.800000e-01	
+790	H10	SLES	1	11.5641	-9.28821	49.1717	HAL2	789	0	0	0	9.000000e-02	
+791	H10	SLES	1	12.8956	-10.2867	48.48	HAL2	789	0	0	0	9.000000e-02	
+792	C11	SLES	1	12.6009	-8.40443	47.5437	CTL2	789	793	794	795	-1.800000e-01	
+793	H11	SLES	1	12.3027	-7.37283	47.8437	HAL2	792	0	0	0	9.000000e-02	
+794	H11	SLES	1	13.6426	-8.37704	47.1481	HAL2	792	0	0	0	9.000000e-02	
+795	C12	SLES	1	11.6212	-9.01156	46.5355	CTL3	792	796	797	798	-2.700000e-01	
+796	H12	SLES	1	10.8102	-8.2911	46.3133	HAL3	795	0	0	0	9.000000e-02	
+797	H12	SLES	1	12.1589	-9.30289	45.6123	HAL3	795	0	0	0	9.000000e-02	
+798	H12	SLES	1	11.1292	-9.93714	46.9236	HAL3	795	0	0	0	9.000000e-02	
+799	NA	SLES	1	38.3046	1.64418	58.8631	NA	0	0	0	0	1.000000e+00	
+800	S	SLES	1	36.2931	-0.607557	59.1029	SL	801	802	803	804	1.330000e+00	
+801	OS1	SLES	1	35.9742	0.0495181	57.8239	OSL	800	805	0	0	-2.800000e-01	
+802	OS2	SLES	1	36.1228	0.637759	59.8176	O2L	800	0	0	0	-6.500000e-01	
+803	OS3	SLES	1	37.6411	-0.880562	58.6607	O2L	800	0	0	0	-6.500000e-01	
+804	OS4	SLES	1	35.3484	-1.67631	59.2682	O2L	800	0	0	0	-6.500000e-01	
+805	C2	SLES	1	35.0028	-0.293442	56.9184	CC32A	801	806	807	808	-1.100000e-01	
+806	H2A	SLES	1	33.9851	-0.239842	57.3878	HCA2	805	0	0	0	9.000000e-02	
+807	H2B	SLES	1	35.1791	-1.32482	56.5126	HCA2	805	0	0	0	9.000000e-02	
+808	C1	SLES	1	35.1813	0.785828	55.829	CC32A	805	809	810	811	-1.000000e-02	
+809	H1B	SLES	1	35.0347	1.81251	56.2542	HCA2	808	0	0	0	9.000000e-02	
+810	H1A	SLES	1	36.2013	0.728524	55.3756	HCA2	808	0	0	0	9.000000e-02	
+811	O1	SLES	1	34.3407	0.763312	54.7214	OC30A	808	812	0	0	-3.400000e-01	
+812	C2	SLES	1	33.346	-0.242648	54.6622	CC32A	811	813	814	815	-1.000000e-02	
+813	H2A	SLES	1	32.6536	-0.164001	55.5486	HCA2	812	0	0	0	9.000000e-02	
+814	H2B	SLES	1	33.8001	-1.26114	54.6591	HCA2	812	0	0	0	9.000000e-02	
+815	C1	SLES	1	32.8128	0.478817	53.3714	CC32A	812	816	817	818	-1.000000e-02	
+816	H1B	SLES	1	31.8467	0.65649	53.862	HCA2	815	0	0	0	9.000000e-02	
+817	H1A	SLES	1	33.1536	-0.515444	52.9049	HCA2	815	0	0	0	9.000000e-02	
+818	O1	SLES	1	32.3367	0.661847	52.0631	OC30A	815	819	0	0	-3.400000e-01	
+819	C1	SLES	1	31.1769	-0.0556061	51.6653	CTL2	818	820	821	822	-1.800000e-01	
+820	H11	SLES	1	30.3099	-0.0306716	52.3828	HAL2	819	0	0	0	9.000000e-02	
+821	H12	SLES	1	31.4259	-1.13244	51.4893	HAL2	819	0	0	0	9.000000e-02	
+822	C2	SLES	1	30.8621	0.688909	50.3685	CTL2	819	823	824	825	-1.800000e-01	
+823	H21	SLES	1	30.5537	1.75006	50.5281	HAL2	822	0	0	0	9.000000e-02	
+824	H22	SLES	1	31.7023	0.661981	49.6326	HAL2	822	0	0	0	9.000000e-02	
+825	C3	SLES	1	29.7223	-0.0705721	49.8205	CTL2	822	826	827	828	-1.800000e-01	
+826	H31	SLES	1	28.9244	-0.00200562	50.6092	HAL2	825	0	0	0	9.000000e-02	
+827	H32	SLES	1	30.1073	-1.1202	49.6946	HAL2	825	0	0	0	9.000000e-02	
+828	C4	SLES	1	29.0867	0.312422	48.5235	CTL2	825	829	830	831	-1.800000e-01	
+829	H41	SLES	1	28.6713	1.34952	48.5642	HAL2	828	0	0	0	9.000000e-02	
+830	H42	SLES	1	29.818	0.266707	47.6827	HAL2	828	0	0	0	9.000000e-02	
+831	C5	SLES	1	28.015	-0.785032	48.4775	CTL2	828	832	833	834	-1.800000e-01	
+832	H51	SLES	1	27.3576	-0.731426	49.3858	HAL2	831	0	0	0	9.000000e-02	
+833	H52	SLES	1	28.4905	-1.8004	48.5137	HAL2	831	0	0	0	9.000000e-02	
+834	C6	SLES	1	27.1156	-0.792326	47.318	CTL2	831	835	836	837	-1.800000e-01	
+835	H61	SLES	1	26.0715	-0.739757	47.7302	HAL2	834	0	0	0	9.000000e-02	
+836	H62	SLES	1	27.2075	-1.81162	46.8555	HAL2	834	0	0	0	9.000000e-02	
+837	C7	SLES	1	27.3348	0.29928	46.2636	CTL2	834	838	839	840	-1.800000e-01	
+838	H71	SLES	1	27.1779	1.33595	46.6447	HAL2	837	0	0	0	9.000000e-02	
+839	H72	SLES	1	28.3278	0.250531	45.7592	HAL2	837	0	0	0	9.000000e-02	
+840	C8	SLES	1	26.253	-0.0712677	45.315	CTL2	837	841	842	843	-1.800000e-01	
+841	H81	SLES	1	25.2902	-0.0213796	45.897	HAL2	840	0	0	0	9.000000e-02	
+842	H82	SLES	1	26.465	-1.13052	44.9934	HAL2	840	0	0	0	9.000000e-02	
+843	C9	SLES	1	26.0386	0.716524	44.0699	CTL2	840	844	845	846	-1.800000e-01	
+844	H91	SLES	1	25.7995	1.77424	44.3205	HAL2	843	0	0	0	9.000000e-02	
+845	H92	SLES	1	26.9516	0.685989	43.4338	HAL2	843	0	0	0	9.000000e-02	
+846	C10	SLES	1	24.8581	-0.0423176	43.4672	CTL2	843	847	848	849	-1.800000e-01	
+847	H10	SLES	1	23.9948	-0.0391775	44.1862	HAL2	846	0	0	0	9.000000e-02	
+848	H10	SLES	1	25.1385	-1.11881	43.3059	HAL2	846	0	0	0	9.000000e-02	
+849	C11	SLES	1	24.3604	0.492708	42.1639	CTL2	846	850	851	852	-1.800000e-01	
+850	H11	SLES	1	24.0629	1.55386	42.3327	HAL2	849	0	0	0	9.000000e-02	
+851	H11	SLES	1	25.2137	0.468091	41.4472	HAL2	849	0	0	0	9.000000e-02	
+852	C12	SLES	1	23.1835	-0.360704	41.6827	CTL3	849	853	854	855	-2.700000e-01	
+853	H12	SLES	1	22.271	0.261463	41.6033	HAL3	852	0	0	0	9.000000e-02	
+854	H12	SLES	1	23.4293	-0.832578	40.7114	HAL3	852	0	0	0	9.000000e-02	
+855	H12	SLES	1	22.943	-1.19245	42.3896	HAL3	852	0	0	0	9.000000e-02	
+856	NA	SLES	1	34.9954	16.6678	58.5219	NA	0	0	0	0	1.000000e+00	
+857	S	SLES	1	33.1516	14.3707	59.2276	SL	858	859	860	861	1.330000e+00	
+858	OS1	SLES	1	32.8639	14.6656	57.8135	OSL	857	862	0	0	-2.800000e-01	
+859	OS2	SLES	1	32.8419	15.7319	59.6039	O2L	857	0	0	0	-6.500000e-01	
+860	OS3	SLES	1	34.5417	14.1205	58.9234	O2L	857	0	0	0	-6.500000e-01	
+861	OS4	SLES	1	32.2834	13.2938	59.6127	O2L	857	0	0	0	-6.500000e-01	
+862	C2	SLES	1	31.9803	14.0269	56.9814	CC32A	858	863	864	865	-1.100000e-01	
+863	H2A	SLES	1	30.9341	14.1014	57.38	HCA2	862	0	0	0	9.000000e-02	
+864	H2B	SLES	1	32.2603	12.9479	56.8513	HCA2	862	0	0	0	9.000000e-02	
+865	C1	SLES	1	32.1433	14.8204	55.6671	CC32A	862	866	867	868	-1.000000e-02	
+866	H1B	SLES	1	31.8919	15.9022	55.8183	HCA2	865	0	0	0	9.000000e-02	
+867	H1A	SLES	1	33.191	14.7464	55.285	HCA2	865	0	0	0	9.000000e-02	
+868	O1	SLES	1	31.3777	14.4538	54.5654	OC30A	865	869	0	0	-3.400000e-01	
+869	C2	SLES	1	30.4689	13.3785	54.7157	CC32A	868	870	871	872	-1.000000e-02	
+870	H2A	SLES	1	29.7184	13.6078	55.5254	HCA2	869	0	0	0	9.000000e-02	
+871	H2B	SLES	1	30.9992	12.4349	54.9838	HCA2	869	0	0	0	9.000000e-02	
+872	C1	SLES	1	29.9637	13.7135	53.2654	CC32A	869	873	874	875	-1.000000e-02	
+873	H1B	SLES	1	28.958	13.9177	53.656	HCA2	872	0	0	0	9.000000e-02	
+874	H1A	SLES	1	30.4084	12.6704	53.0742	HCA2	872	0	0	0	9.000000e-02	
+875	O1	SLES	1	29.5577	13.5294	51.9338	OC30A	872	876	0	0	-3.400000e-01	
+876	C1	SLES	1	28.4837	12.6355	51.6779	CTL2	875	877	878	879	-1.800000e-01	
+877	H11	SLES	1	27.5741	12.7562	52.3301	HAL2	876	0	0	0	9.000000e-02	
+878	H12	SLES	1	28.825	11.5751	51.7846	HAL2	876	0	0	0	9.000000e-02	
+879	C2	SLES	1	28.1943	13.011	50.2252	CTL2	876	880	881	882	-1.800000e-01	
+880	H21	SLES	1	27.7959	14.047	50.1041	HAL2	879	0	0	0	9.000000e-02	
+881	H22	SLES	1	29.0785	12.8815	49.5546	HAL2	879	0	0	0	9.000000e-02	
+882	C3	SLES	1	27.1527	12.0418	49.8352	CTL2	879	883	884	885	-1.800000e-01	
+883	H31	SLES	1	26.3042	12.2282	50.5484	HAL2	882	0	0	0	9.000000e-02	
+884	H32	SLES	1	27.6243	11.032	49.9894	HAL2	882	0	0	0	9.000000e-02	
+885	C4	SLES	1	26.572	12.0392	48.4584	CTL2	882	886	887	888	-1.800000e-01	
+886	H41	SLES	1	26.0765	13.0135	48.2237	HAL2	885	0	0	0	9.000000e-02	
+887	H42	SLES	1	27.3559	11.8563	47.6864	HAL2	885	0	0	0	9.000000e-02	
+888	C5	SLES	1	25.5927	10.8718	48.6409	CTL2	885	889	890	891	-1.800000e-01	
+889	H51	SLES	1	24.8776	11.0855	49.4794	HAL2	888	0	0	0	9.000000e-02	
+890	H52	SLES	1	26.1416	9.94271	48.9472	HAL2	888	0	0	0	9.000000e-02	
+891	C6	SLES	1	24.7708	10.5021	47.4828	CTL2	888	892	893	894	-1.800000e-01	
+892	H61	SLES	1	23.702	10.5593	47.8252	HAL2	891	0	0	0	9.000000e-02	
+893	H62	SLES	1	24.9694	9.41338	47.2913	HAL2	891	0	0	0	9.000000e-02	
+894	C7	SLES	1	24.9711	11.3196	46.201	CTL2	891	895	896	897	-1.800000e-01	
+895	H71	SLES	1	24.7115	12.3994	46.3067	HAL2	894	0	0	0	9.000000e-02	
+896	H72	SLES	1	25.9945	11.2391	45.7663	HAL2	894	0	0	0	9.000000e-02	
+897	C8	SLES	1	23.9824	10.6339	45.3294	CTL2	894	898	899	900	-1.800000e-01	
+898	H81	SLES	1	22.9841	10.7371	45.8402	HAL2	897	0	0	0	9.000000e-02	
+899	H82	SLES	1	24.2949	9.55167	45.2892	HAL2	897	0	0	0	9.000000e-02	
+900	C9	SLES	1	23.7865	11.0727	43.9202	CTL2	897	901	902	903	-1.800000e-01	
+901	H91	SLES	1	23.4517	12.1337	43.8908	HAL2	900	0	0	0	9.000000e-02	
+902	H92	SLES	1	24.7371	10.9705	43.3501	HAL2	900	0	0	0	9.000000e-02	
+903	C10	SLES	1	22.7078	10.0872	43.4754	CTL2	900	904	905	906	-1.800000e-01	
+904	H10	SLES	1	21.8035	10.1876	44.1345	HAL2	903	0	0	0	9.000000e-02	
+905	H10	SLES	1	23.0795	9.03348	43.5975	HAL2	903	0	0	0	9.000000e-02	
+906	C11	SLES	1	22.253	10.2423	42.0606	CTL2	903	907	908	909	-1.800000e-01	
+907	H11	SLES	1	21.8649	11.2815	41.9488	HAL2	906	0	0	0	9.000000e-02	
+908	H11	SLES	1	23.1488	10.1209	41.4086	HAL2	906	0	0	0	9.000000e-02	
+909	C12	SLES	1	21.1776	9.19535	41.757	CTL3	906	910	911	912	-2.700000e-01	
+910	H12	SLES	1	20.2267	9.69499	41.488	HAL3	909	0	0	0	9.000000e-02	
+911	H12	SLES	1	21.5191	8.52548	40.9439	HAL3	909	0	0	0	9.000000e-02	
+912	H12	SLES	1	20.9579	8.54234	42.6371	HAL3	909	0	0	0	9.000000e-02	
+913	NA	SLES	1	25.9333	29.0557	58.3714	NA	0	0	0	0	1.000000e+00	
+914	S	SLES	1	24.1627	26.772	59.2791	SL	915	916	917	918	1.330000e+00	
+915	OS1	SLES	1	24.0798	26.7532	57.8087	OSL	914	919	0	0	-2.800000e-01	
+916	OS2	SLES	1	23.706	28.1434	59.3156	O2L	914	0	0	0	-6.500000e-01	
+917	OS3	SLES	1	25.5969	26.6051	59.23	O2L	914	0	0	0	-6.500000e-01	
+918	OS4	SLES	1	23.3203	25.7117	59.7566	O2L	914	0	0	0	-6.500000e-01	
+919	C2	SLES	1	23.3823	25.8794	57.0142	CC32A	915	920	921	922	-1.100000e-01	
+920	H2A	SLES	1	22.2842	25.9274	57.2391	HCA2	919	0	0	0	9.000000e-02	
+921	H2B	SLES	1	23.7521	24.8289	57.1529	HCA2	919	0	0	0	9.000000e-02	
+922	C1	SLES	1	23.6941	26.411	55.5986	CC32A	919	923	924	925	-1.000000e-02	
+923	H1B	SLES	1	23.3492	27.4713	55.4837	HCA2	922	0	0	0	9.000000e-02	
+924	H1A	SLES	1	24.7912	26.3669	55.3897	HCA2	922	0	0	0	9.000000e-02	
+925	O1	SLES	1	23.1366	25.7612	54.5026	OC30A	922	926	0	0	-3.400000e-01	
+926	C2	SLES	1	22.2908	24.6523	54.7468	CC32A	925	927	928	929	-1.000000e-02	
+927	H2A	SLES	1	21.4093	24.9613	55.3784	HCA2	926	0	0	0	9.000000e-02	
+928	H2B	SLES	1	22.8357	23.8368	55.2774	HCA2	926	0	0	0	9.000000e-02	
+929	C1	SLES	1	21.9965	24.644	53.2027	CC32A	926	930	931	932	-1.000000e-02	
+930	H1B	SLES	1	20.9307	24.8209	53.3985	HCA2	929	0	0	0	9.000000e-02	
+931	H1A	SLES	1	22.5355	23.6327	53.2977	HCA2	929	0	0	0	9.000000e-02	
+932	O1	SLES	1	21.8168	24.1624	51.8959	OC30A	929	933	0	0	-3.400000e-01	
+933	C1	SLES	1	20.8592	23.1343	51.6862	CTL2	932	934	935	936	-1.800000e-01	
+934	H11	SLES	1	19.8529	23.2908	52.1659	HAL2	933	0	0	0	9.000000e-02	
+935	H12	SLES	1	21.2511	22.1545	52.0587	HAL2	933	0	0	0	9.000000e-02	
+936	C2	SLES	1	20.7753	23.1863	50.1613	CTL2	933	937	938	939	-1.800000e-01	
+937	H21	SLES	1	20.3311	24.1338	49.772	HAL2	936	0	0	0	9.000000e-02	
+938	H22	SLES	1	21.76	23.0152	49.662	HAL2	936	0	0	0	9.000000e-02	
+939	C3	SLES	1	19.8757	22.0616	49.8419	CTL2	936	940	941	942	-1.800000e-01	
+940	H31	SLES	1	18.9156	22.3	50.3754	HAL2	939	0	0	0	9.000000e-02	
+941	H32	SLES	1	20.3851	21.1533	50.2679	HAL2	939	0	0	0	9.000000e-02	
+942	C4	SLES	1	19.5185	21.7309	48.4291	CTL2	939	943	944	945	-1.800000e-01	
+943	H41	SLES	1	19.0006	22.5863	47.9293	HAL2	942	0	0	0	9.000000e-02	
+944	H42	SLES	1	20.4239	21.4779	47.829	HAL2	942	0	0	0	9.000000e-02	
+945	C5	SLES	1	18.6045	20.5316	48.714	CTL2	942	946	947	948	-1.800000e-01	
+946	H51	SLES	1	17.7544	20.8344	49.3816	HAL2	945	0	0	0	9.000000e-02	
+947	H52	SLES	1	19.1608	19.7396	49.2811	HAL2	945	0	0	0	9.000000e-02	
+948	C6	SLES	1	18.0005	19.8621	47.5563	CTL2	945	949	950	951	-1.800000e-01	
+949	H61	SLES	1	16.89	19.8799	47.7273	HAL2	948	0	0	0	9.000000e-02	
+950	H62	SLES	1	18.3002	18.782	47.6263	HAL2	948	0	0	0	9.000000e-02	
+951	C7	SLES	1	18.3423	20.4272	46.1723	CTL2	948	952	953	954	-1.800000e-01	
+952	H71	SLES	1	17.9965	21.4758	46.0127	HAL2	951	0	0	0	9.000000e-02	
+953	H72	SLES	1	19.4241	20.364	45.9105	HAL2	951	0	0	0	9.000000e-02	
+954	C8	SLES	1	17.5507	19.4894	45.3348	CTL2	951	955	956	957	-1.800000e-01	
+955	H81	SLES	1	16.4803	19.5922	45.669	HAL2	954	0	0	0	9.000000e-02	
+956	H82	SLES	1	17.9385	18.4566	45.5657	HAL2	954	0	0	0	9.000000e-02	
+957	C9	SLES	1	17.5477	19.6209	43.8517	CTL2	954	958	959	960	-1.800000e-01	
+958	H91	SLES	1	17.1502	20.6172	43.5549	HAL2	957	0	0	0	9.000000e-02	
+959	H92	SLES	1	18.5804	19.5028	43.4533	HAL2	957	0	0	0	9.000000e-02	
+960	C10	SLES	1	16.6213	18.4658	43.4776	CTL2	957	961	962	963	-1.800000e-01	
+961	H10	SLES	1	15.6205	18.6043	43.969	HAL2	960	0	0	0	9.000000e-02	
+962	H10	SLES	1	17.0402	17.4986	43.8679	HAL2	960	0	0	0	9.000000e-02	
+963	C11	SLES	1	16.3834	18.294	42.0125	CTL2	960	964	965	966	-1.800000e-01	
+964	H11	SLES	1	15.9476	19.2475	41.633	HAL2	963	0	0	0	9.000000e-02	
+965	H11	SLES	1	17.3762	18.1355	41.5312	HAL2	963	0	0	0	9.000000e-02	
+966	C12	SLES	1	15.4423	17.107	41.7883	CTL3	963	967	968	969	-2.700000e-01	
+967	H12	SLES	1	14.5133	17.4478	41.2914	HAL3	966	0	0	0	9.000000e-02	
+968	H12	SLES	1	15.9513	16.3272	41.1889	HAL3	966	0	0	0	9.000000e-02	
+969	H12	SLES	1	15.1329	16.6215	42.7464	HAL3	966	0	0	0	9.000000e-02	
+970	NA	SLES	1	12.6572	36.7461	58.4378	NA	0	0	0	0	1.000000e+00	
+971	S	SLES	1	10.8919	34.4222	59.2486	SL	972	973	974	975	1.330000e+00	
+972	OS1	SLES	1	11.1398	34.2247	57.8102	OSL	971	976	0	0	-2.800000e-01	
+973	OS2	SLES	1	10.3445	35.7377	59.0024	O2L	971	0	0	0	-6.500000e-01	
+974	OS3	SLES	1	12.3091	34.3909	59.5275	O2L	971	0	0	0	-6.500000e-01	
+975	OS4	SLES	1	10.04	33.3478	59.675	O2L	971	0	0	0	-6.500000e-01	
+976	C2	SLES	1	10.6991	33.2009	57.011	CC32A	972	977	978	979	-1.100000e-01	
+977	H2A	SLES	1	9.57782	33.1678	56.9896	HCA2	976	0	0	0	9.000000e-02	
+978	H2B	SLES	1	11.1008	32.2145	57.3651	HCA2	976	0	0	0	9.000000e-02	
+979	C1	SLES	1	11.2805	33.5921	55.6353	CC32A	976	980	981	982	-1.000000e-02	
+980	H1B	SLES	1	10.897	34.5932	55.3082	HCA2	979	0	0	0	9.000000e-02	
+981	H1A	SLES	1	12.3969	33.6308	55.6715	HCA2	979	0	0	0	9.000000e-02	
+982	O1	SLES	1	11.0274	32.7682	54.5438	OC30A	979	983	0	0	-3.400000e-01	
+983	C2	SLES	1	10.2276	31.6183	54.7502	CC32A	982	984	985	986	-1.000000e-02	
+984	H2A	SLES	1	9.20829	31.9115	55.1331	HCA2	983	0	0	0	9.000000e-02	
+985	H2B	SLES	1	10.696	30.9268	55.4891	HCA2	983	0	0	0	9.000000e-02	
+986	C1	SLES	1	10.2856	31.4021	53.1943	CC32A	983	987	988	989	-1.000000e-02	
+987	H1B	SLES	1	9.19332	31.4961	53.134	HCA2	986	0	0	0	9.000000e-02	
+988	H1A	SLES	1	10.8589	30.4658	53.5366	HCA2	986	0	0	0	9.000000e-02	
+989	O1	SLES	1	10.4352	30.7567	51.9562	OC30A	986	990	0	0	-3.400000e-01	
+990	C1	SLES	1	9.62207	29.623	51.6886	CTL2	989	991	992	993	-1.800000e-01	
+991	H11	SLES	1	8.52585	29.7356	51.9186	HAL2	990	0	0	0	9.000000e-02	
+992	H12	SLES	1	9.98829	28.7359	52.2642	HAL2	990	0	0	0	9.000000e-02	
+993	C2	SLES	1	9.87623	29.489	50.1878	CTL2	990	994	995	996	-1.800000e-01	
+994	H21	SLES	1	9.46518	30.3372	49.5892	HAL2	993	0	0	0	9.000000e-02	
+995	H22	SLES	1	10.9569	29.3575	49.9363	HAL2	993	0	0	0	9.000000e-02	
+996	C3	SLES	1	9.15067	28.2527	49.8394	CTL2	993	997	998	999	-1.800000e-01	
+997	H31	SLES	1	8.08167	28.4571	50.1202	HAL2	996	0	0	0	9.000000e-02	
+998	H32	SLES	1	9.61425	27.454	50.482	HAL2	996	0	0	0	9.000000e-02	
+999	C4	SLES	1	9.14071	27.727	48.4407	CTL2	996	1000	1001	1002	-1.800000e-01	
+1000	H41	SLES	1	8.68891	28.4641	47.7319	HAL2	999	0	0	0	9.000000e-02	
+1001	H42	SLES	1	10.1723	27.4951	48.0857	HAL2	999	0	0	0	9.000000e-02	
+1002	C5	SLES	1	8.27173	26.4858	48.6842	CTL2	999	1003	1004	1005	-1.800000e-01	
+1003	H51	SLES	1	7.27549	26.7801	49.1095	HAL2	1002	0	0	0	9.000000e-02	
+1004	H52	SLES	1	8.74145	25.8229	49.4577	HAL2	1002	0	0	0	9.000000e-02	
+1005	C6	SLES	1	7.98861	25.6307	47.5257	CTL2	1002	1006	1007	1008	-1.800000e-01	
+1006	H61	SLES	1	6.86937	25.5604	47.4535	HAL2	1005	0	0	0	9.000000e-02	
+1007	H62	SLES	1	8.33946	24.6004	47.8024	HAL2	1005	0	0	0	9.000000e-02	
+1008	C7	SLES	1	8.5898	26.0617	46.1824	CTL2	1005	1009	1010	1011	-1.800000e-01	
+1009	H71	SLES	1	8.21624	27.046	45.8134	HAL2	1008	0	0	0	9.000000e-02	
+1010	H72	SLES	1	9.7044	26.0739	46.1669	HAL2	1008	0	0	0	9.000000e-02	
+1011	C8	SLES	1	8.07152	24.9605	45.3303	CTL2	1008	1012	1013	1014	-1.800000e-01	
+1012	H81	SLES	1	6.94905	24.9969	45.4131	HAL2	1011	0	0	0	9.000000e-02	
+1013	H82	SLES	1	8.46898	24.0041	45.775	HAL2	1011	0	0	0	9.000000e-02	
+1014	C9	SLES	1	8.38958	24.9178	43.8764	CTL2	1011	1015	1016	1017	-1.800000e-01	
+1015	H91	SLES	1	7.99995	25.8295	43.3706	HAL2	1014	0	0	0	9.000000e-02	
+1016	H92	SLES	1	9.49071	24.8551	43.7255	HAL2	1014	0	0	0	9.000000e-02	
+1017	C10	SLES	1	7.65217	23.6425	43.4734	CTL2	1014	1018	1019	1020	-1.800000e-01	
+1018	H10	SLES	1	6.55998	23.7392	43.7184	HAL2	1017	0	0	0	9.000000e-02	
+1019	H10	SLES	1	8.03986	22.7725	44.0702	HAL2	1017	0	0	0	9.000000e-02	
+1020	C11	SLES	1	7.75882	23.2793	42.028	CTL2	1017	1021	1022	1023	-1.800000e-01	
+1021	H11	SLES	1	7.35338	24.1354	41.4399	HAL2	1020	0	0	0	9.000000e-02	
+1022	H11	SLES	1	8.84241	23.1632	41.7938	HAL2	1020	0	0	0	9.000000e-02	
+1023	C12	SLES	1	6.976	21.9885	41.7713	CTL3	1020	1024	1025	1026	-2.700000e-01	
+1024	H12	SLES	1	6.15954	22.1773	41.0476	HAL3	1023	0	0	0	9.000000e-02	
+1025	H12	SLES	1	7.65858	21.1975	41.404	HAL3	1023	0	0	0	9.000000e-02	
+1026	H12	SLES	1	6.49557	21.5899	42.6985	HAL3	1023	0	0	0	9.000000e-02	
+1027	NA	SLES	1	-2.61571	38.4421	58.7094	NA	0	0	0	0	1.000000e+00	
+1028	S	SLES	1	-4.33622	35.9869	59.1413	SL	1029	1030	1031	1032	1.330000e+00	
+1029	OS1	SLES	1	-3.72073	35.7891	57.8179	OSL	1028	1033	0	0	-2.800000e-01	
+1030	OS2	SLES	1	-4.90786	37.246	58.7187	O2L	1028	0	0	0	-6.500000e-01	
+1031	OS3	SLES	1	-3.03632	36.0829	59.7645	O2L	1028	0	0	0	-6.500000e-01	
+1032	OS4	SLES	1	-5.17903	34.8496	59.382	O2L	1028	0	0	0	-6.500000e-01	
+1033	C2	SLES	1	-3.86373	34.7186	56.9725	CC32A	1029	1034	1035	1036	-1.100000e-01	
+1034	H2A	SLES	1	-4.93754	34.5882	56.6744	HCA2	1033	0	0	0	9.000000e-02	
+1035	H2B	SLES	1	-3.48613	33.7764	57.4513	HCA2	1033	0	0	0	9.000000e-02	
+1036	C1	SLES	1	-2.9894	35.1371	55.7708	CC32A	1033	1037	1038	1039	-1.000000e-02	
+1037	H1B	SLES	1	-3.35744	36.0961	55.3222	HCA2	1036	0	0	0	9.000000e-02	
+1038	H1A	SLES	1	-1.92447	35.273	56.0818	HCA2	1036	0	0	0	9.000000e-02	
+1039	O1	SLES	1	-2.89409	34.2775	54.6818	OC30A	1036	1040	0	0	-3.400000e-01	
+1040	C2	SLES	1	-3.62557	33.066	54.7252	CC32A	1039	1041	1042	1043	-1.000000e-02	
+1041	H2A	SLES	1	-4.72833	33.2757	54.8319	HCA2	1040	0	0	0	9.000000e-02	
+1042	H2B	SLES	1	-3.30353	32.4293	55.5823	HCA2	1040	0	0	0	9.000000e-02	
+1043	C1	SLES	1	-3.16231	32.8313	53.2416	CC32A	1040	1044	1045	1046	-1.000000e-02	
+1044	H1B	SLES	1	-4.20857	32.8293	52.9085	HCA2	1043	0	0	0	9.000000e-02	
+1045	H1A	SLES	1	-2.62016	31.9537	53.7498	HCA2	1043	0	0	0	9.000000e-02	
+1046	O1	SLES	1	-2.65611	32.182	52.104	OC30A	1043	1047	0	0	-3.400000e-01	
+1047	C1	SLES	1	-3.28288	30.9781	51.6847	CTL2	1046	1048	1049	1050	-1.800000e-01	
+1048	H11	SLES	1	-4.40714	30.9989	51.631	HAL2	1047	0	0	0	9.000000e-02	
+1049	H12	SLES	1	-3.00288	30.1352	52.3655	HAL2	1047	0	0	0	9.000000e-02	
+1050	C2	SLES	1	-2.65084	30.8432	50.3001	CTL2	1047	1051	1052	1053	-1.800000e-01	
+1051	H21	SLES	1	-2.96522	31.6431	49.5874	HAL2	1050	0	0	0	9.000000e-02	
+1052	H22	SLES	1	-1.53471	30.8019	50.3299	HAL2	1050	0	0	0	9.000000e-02	
+1053	C3	SLES	1	-3.16467	29.5434	49.8282	CTL2	1050	1054	1055	1056	-1.800000e-01	
+1054	H31	SLES	1	-4.28273	29.6587	49.8269	HAL2	1053	0	0	0	9.000000e-02	
+1055	H32	SLES	1	-2.81458	28.7979	50.5947	HAL2	1053	0	0	0	9.000000e-02	
+1056	C4	SLES	1	-2.78169	28.9969	48.4911	CTL2	1053	1057	1058	1059	-1.800000e-01	
+1057	H41	SLES	1	-3.09889	29.6809	47.6657	HAL2	1056	0	0	0	9.000000e-02	
+1058	H42	SLES	1	-1.67896	28.8497	48.4123	HAL2	1056	0	0	0	9.000000e-02	
+1059	C5	SLES	1	-3.58184	27.6891	48.5567	CTL2	1056	1060	1061	1062	-1.800000e-01	
+1060	H51	SLES	1	-4.67312	27.9026	48.7101	HAL2	1059	0	0	0	9.000000e-02	
+1061	H52	SLES	1	-3.2695	27.0815	49.4465	HAL2	1059	0	0	0	9.000000e-02	
+1062	C6	SLES	1	-3.49628	26.7947	47.3965	CTL2	1059	1063	1064	1065	-1.800000e-01	
+1063	H61	SLES	1	-4.55237	26.6265	47.0511	HAL2	1062	0	0	0	9.000000e-02	
+1064	H62	SLES	1	-3.14474	25.8031	47.7894	HAL2	1062	0	0	0	9.000000e-02	
+1065	C7	SLES	1	-2.61409	27.2551	46.2297	CTL2	1062	1066	1067	1068	-1.800000e-01	
+1066	H71	SLES	1	-2.96072	28.1974	45.7435	HAL2	1065	0	0	0	9.000000e-02	
+1067	H72	SLES	1	-1.53581	27.3635	46.491	HAL2	1065	0	0	0	9.000000e-02	
+1068	C8	SLES	1	-2.81248	26.0999	45.3166	CTL2	1065	1069	1070	1071	-1.800000e-01	
+1069	H81	SLES	1	-3.91909	26.0403	45.1166	HAL2	1068	0	0	0	9.000000e-02	
+1070	H82	SLES	1	-2.46399	25.1886	45.881	HAL2	1068	0	0	0	9.000000e-02	
+1071	C9	SLES	1	-2.13784	26.0622	43.9899	CTL2	1068	1072	1073	1074	-1.800000e-01	
+1072	H91	SLES	1	-2.45991	26.9286	43.37	HAL2	1071	0	0	0	9.000000e-02	
+1073	H92	SLES	1	-1.03266	26.0927	44.1196	HAL2	1071	0	0	0	9.000000e-02	
+1074	C10	SLES	1	-2.64631	24.7217	43.4636	CTL2	1071	1075	1076	1077	-1.800000e-01	
+1075	H10	SLES	1	-3.76916	24.7272	43.4258	HAL2	1074	0	0	0	9.000000e-02	
+1076	H10	SLES	1	-2.35227	23.8979	44.1696	HAL2	1074	0	0	0	9.000000e-02	
+1077	C11	SLES	1	-2.15212	24.3465	42.1043	CTL2	1074	1078	1079	1080	-1.800000e-01	
+1078	H11	SLES	1	-2.46436	25.1549	41.4029	HAL2	1077	0	0	0	9.000000e-02	
+1079	H11	SLES	1	-1.03873	24.321	42.1511	HAL2	1077	0	0	0	9.000000e-02	
+1080	C12	SLES	1	-2.73982	22.9888	41.709	CTL3	1077	1081	1082	1083	-2.700000e-01	
+1081	H12	SLES	1	-3.36124	23.0949	40.7986	HAL3	1080	0	0	0	9.000000e-02	
+1082	H12	SLES	1	-1.92597	22.2543	41.552	HAL3	1080	0	0	0	9.000000e-02	
+1083	H12	SLES	1	-3.40383	22.5647	42.5018	HAL3	1080	0	0	0	9.000000e-02	
+1084	NA	SLES	1	-17.3214	33.814	59.1394	NA	0	0	0	0	1.000000e+00	
+1085	S	SLES	1	-18.8599	31.2101	58.9758	SL	1086	1087	1088	1089	1.330000e+00	
+1086	OS1	SLES	1	-17.9347	31.1751	57.8304	OSL	1085	1090	0	0	-2.800000e-01	
+1087	OS2	SLES	1	-19.4303	32.4557	58.5133	O2L	1085	0	0	0	-6.500000e-01	
+1088	OS3	SLES	1	-17.7578	31.3469	59.8999	O2L	1085	0	0	0	-6.500000e-01	
+1089	OS4	SLES	1	-19.6265	29.9969	58.9283	O2L	1085	0	0	0	-6.500000e-01	
+1090	C2	SLES	1	-17.7749	30.1752	56.9053	CC32A	1086	1091	1092	1093	-1.100000e-01	
+1091	H2A	SLES	1	-18.7315	29.9924	56.3482	HCA2	1090	0	0	0	9.000000e-02	
+1092	H2B	SLES	1	-17.4348	29.2251	57.3966	HCA2	1090	0	0	0	9.000000e-02	
+1093	C1	SLES	1	-16.685	30.7608	55.9818	CC32A	1090	1094	1095	1096	-1.000000e-02	
+1094	H1B	SLES	1	-17.0244	31.7256	55.5231	HCA2	1093	0	0	0	9.000000e-02	
+1095	H1A	SLES	1	-15.7405	30.9472	56.5496	HCA2	1093	0	0	0	9.000000e-02	
+1096	O1	SLES	1	-16.2568	30.0094	54.8928	OC30A	1093	1097	0	0	-3.400000e-01	
+1097	C2	SLES	1	-16.8624	28.7479	54.6762	CC32A	1096	1098	1099	1100	-1.000000e-02	
+1098	H2A	SLES	1	-17.9739	28.8655	54.5268	HCA2	1097	0	0	0	9.000000e-02	
+1099	H2B	SLES	1	-16.6935	28.0642	55.5408	HCA2	1097	0	0	0	9.000000e-02	
+1100	C1	SLES	1	-16.0434	28.6791	53.3364	CC32A	1097	1101	1102	1103	-1.000000e-02	
+1101	H1B	SLES	1	-16.977	28.629	52.7607	HCA2	1100	0	0	0	9.000000e-02	
+1102	H1A	SLES	1	-15.557	27.8028	53.9003	HCA2	1100	0	0	0	9.000000e-02	
+1103	O1	SLES	1	-15.2257	28.1712	52.3139	OC30A	1100	1104	0	0	-3.400000e-01	
+1104	C1	SLES	1	-15.6218	26.9657	51.6753	CTL2	1103	1105	1106	1107	-1.800000e-01	
+1105	H11	SLES	1	-16.6988	26.9079	51.3527	HAL2	1104	0	0	0	9.000000e-02	
+1106	H12	SLES	1	-15.433	26.0893	52.3452	HAL2	1104	0	0	0	9.000000e-02	
+1107	C2	SLES	1	-14.672	26.9996	50.4788	CTL2	1104	1108	1109	1110	-1.800000e-01	
+1108	H21	SLES	1	-14.8826	27.8335	49.7668	HAL2	1107	0	0	0	9.000000e-02	
+1109	H22	SLES	1	-13.5954	27.0385	50.7748	HAL2	1107	0	0	0	9.000000e-02	
+1110	C3	SLES	1	-14.9376	25.7118	49.8101	CTL2	1107	1111	1112	1113	-1.800000e-01	
+1111	H31	SLES	1	-16.0297	25.7439	49.5462	HAL2	1110	0	0	0	9.000000e-02	
+1112	H32	SLES	1	-14.7101	24.93	50.5865	HAL2	1110	0	0	0	9.000000e-02	
+1113	C4	SLES	1	-14.2018	25.3145	48.5717	CTL2	1110	1114	1115	1116	-1.800000e-01	
+1114	H41	SLES	1	-14.3778	26.0429	47.7421	HAL2	1113	0	0	0	9.000000e-02	
+1115	H42	SLES	1	-13.1027	25.2566	48.7522	HAL2	1113	0	0	0	9.000000e-02	
+1116	C5	SLES	1	-14.8701	23.9503	48.3534	CTL2	1113	1117	1118	1119	-1.800000e-01	
+1117	H51	SLES	1	-15.9818	24.0684	48.2524	HAL2	1116	0	0	0	9.000000e-02	
+1118	H52	SLES	1	-14.7209	23.2919	49.2493	HAL2	1116	0	0	0	9.000000e-02	
+1119	C6	SLES	1	-14.4314	23.1699	47.1908	CTL2	1116	1120	1121	1122	-1.800000e-01	
+1120	H61	SLES	1	-15.3562	22.955	46.5897	HAL2	1119	0	0	0	9.000000e-02	
+1121	H62	SLES	1	-14.0918	22.1763	47.5893	HAL2	1119	0	0	0	9.000000e-02	
+1122	C7	SLES	1	-13.346	23.7946	46.3058	CTL2	1119	1123	1124	1125	-1.800000e-01	
+1123	H71	SLES	1	-13.6543	24.7478	45.8149	HAL2	1122	0	0	0	9.000000e-02	
+1124	H72	SLES	1	-12.3743	23.9591	46.8269	HAL2	1122	0	0	0	9.000000e-02	
+1125	C8	SLES	1	-13.216	22.7124	45.2962	CTL2	1122	1126	1127	1128	-1.800000e-01	
+1126	H81	SLES	1	-14.234	22.589	44.8309	HAL2	1125	0	0	0	9.000000e-02	
+1127	H82	SLES	1	-12.9271	21.7834	45.8654	HAL2	1125	0	0	0	9.000000e-02	
+1128	C9	SLES	1	-12.2476	22.8412	44.1726	CTL2	1125	1129	1130	1131	-1.800000e-01	
+1129	H91	SLES	1	-12.4936	23.7324	43.553	HAL2	1128	0	0	0	9.000000e-02	
+1130	H92	SLES	1	-11.2117	22.9418	44.5676	HAL2	1128	0	0	0	9.000000e-02	
+1131	C10	SLES	1	-12.4914	21.518	43.4498	CTL2	1128	1132	1133	1134	-1.800000e-01	
+1132	H10	SLES	1	-13.5693	21.4439	43.142	HAL2	1131	0	0	0	9.000000e-02	
+1133	H10	SLES	1	-12.2966	20.6596	44.1488	HAL2	1131	0	0	0	9.000000e-02	
+1134	C11	SLES	1	-11.6586	21.3009	42.2283	CTL2	1131	1135	1136	1137	-1.800000e-01	
+1135	H11	SLES	1	-11.8706	22.1424	41.5283	HAL2	1134	0	0	0	9.000000e-02	
+1136	H11	SLES	1	-10.5901	21.3538	42.5412	HAL2	1134	0	0	0	9.000000e-02	
+1137	C12	SLES	1	-12.0083	19.9435	41.612	CTL3	1134	1138	1139	1140	-2.700000e-01	
+1138	H12	SLES	1	-12.4051	20.0827	40.5876	HAL3	1137	0	0	0	9.000000e-02	
+1139	H12	SLES	1	-11.1159	19.2877	41.6074	HAL3	1137	0	0	0	9.000000e-02	
+1140	H12	SLES	1	-12.7979	19.4035	42.1902	HAL3	1137	0	0	0	9.000000e-02	
+1141	NA	SLES	1	-28.9414	23.5809	59.6534	NA	0	0	0	0	1.000000e+00	
+1142	S	SLES	1	-30.1596	20.9487	58.7807	SL	1143	1144	1145	1146	1.330000e+00	
+1143	OS1	SLES	1	-29.0451	21.178	57.8455	OSL	1142	1147	0	0	-2.800000e-01	
+1144	OS2	SLES	1	-30.7585	22.2149	58.4219	O2L	1142	0	0	0	-6.500000e-01	
+1145	OS3	SLES	1	-29.2602	20.9948	59.9104	O2L	1142	0	0	0	-6.500000e-01	
+1146	OS4	SLES	1	-30.781	19.7138	58.3923	O2L	1142	0	0	0	-6.500000e-01	
+1147	C2	SLES	1	-28.6236	20.3693	56.821	CC32A	1143	1148	1149	1150	-1.100000e-01	
+1148	H2A	SLES	1	-29.4419	20.2232	56.0674	HCA2	1147	0	0	0	9.000000e-02	
+1149	H2B	SLES	1	-28.2846	19.3728	57.2104	HCA2	1147	0	0	0	9.000000e-02	
+1150	C1	SLES	1	-27.4494	21.1802	56.2318	CC32A	1147	1151	1152	1153	-1.000000e-02	
+1151	H1B	SLES	1	-27.7951	22.1855	55.8764	HCA2	1150	0	0	0	9.000000e-02	
+1152	H1A	SLES	1	-26.6452	21.3271	56.994	HCA2	1150	0	0	0	9.000000e-02	
+1153	O1	SLES	1	-26.7604	20.6625	55.1403	OC30A	1150	1154	0	0	-3.400000e-01	
+1154	C2	SLES	1	-27.1892	19.4208	54.6117	CC32A	1153	1155	1156	1157	-1.000000e-02	
+1155	H2A	SLES	1	-28.2619	19.4877	54.2708	HCA2	1154	0	0	0	9.000000e-02	
+1156	H2B	SLES	1	-27.111	18.6087	55.3719	HCA2	1154	0	0	0	9.000000e-02	
+1157	C1	SLES	1	-26.1404	19.6439	53.4623	CC32A	1154	1158	1159	1160	-1.000000e-02	
+1158	H1B	SLES	1	-26.9461	19.633	52.7163	HCA2	1157	0	0	0	9.000000e-02	
+1159	H1A	SLES	1	-25.6786	18.7169	53.962	HCA2	1157	0	0	0	9.000000e-02	
+1160	O1	SLES	1	-25.1064	19.3799	52.5495	OC30A	1157	1161	0	0	-3.400000e-01	
+1161	C1	SLES	1	-25.2599	18.2815	51.6619	CTL2	1160	1162	1163	1164	-1.800000e-01	
+1162	H11	SLES	1	-26.2505	18.209	51.132	HAL2	1161	0	0	0	9.000000e-02	
+1163	H12	SLES	1	-25.1083	17.3157	52.2067	HAL2	1161	0	0	0	9.000000e-02	
+1164	C2	SLES	1	-24.1191	18.5892	50.693	CTL2	1161	1165	1166	1167	-1.800000e-01	
+1165	H21	SLES	1	-24.2803	19.5191	50.0964	HAL2	1164	0	0	0	9.000000e-02	
+1166	H22	SLES	1	-23.1222	18.6478	51.1942	HAL2	1164	0	0	0	9.000000e-02	
+1167	C3	SLES	1	-24.1313	17.424	49.7883	CTL2	1164	1168	1169	1170	-1.800000e-01	
+1168	H31	SLES	1	-25.1561	17.4284	49.3267	HAL2	1167	0	0	0	9.000000e-02	
+1169	H32	SLES	1	-23.9703	16.535	50.4588	HAL2	1167	0	0	0	9.000000e-02	
+1170	C4	SLES	1	-23.1496	17.301	48.6685	CTL2	1167	1171	1172	1173	-1.800000e-01	
+1171	H41	SLES	1	-23.2455	18.1503	47.9479	HAL2	1170	0	0	0	9.000000e-02	
+1172	H42	SLES	1	-22.1005	17.2865	49.0467	HAL2	1170	0	0	0	9.000000e-02	
+1173	C5	SLES	1	-23.6292	15.9546	48.1096	CTL2	1170	1174	1175	1176	-1.800000e-01	
+1174	H51	SLES	1	-24.7109	16.0135	47.8155	HAL2	1173	0	0	0	9.000000e-02	
+1175	H52	SLES	1	-23.5786	15.1605	48.9004	HAL2	1173	0	0	0	9.000000e-02	
+1176	C6	SLES	1	-22.9139	15.422	46.9443	CTL2	1173	1177	1178	1179	-1.800000e-01	
+1177	H61	SLES	1	-23.6901	15.2544	46.1491	HAL2	1176	0	0	0	9.000000e-02	
+1178	H62	SLES	1	-22.5544	14.3991	47.2369	HAL2	1176	0	0	0	9.000000e-02	
+1179	C7	SLES	1	-21.7549	16.2643	46.3977	CTL2	1176	1180	1181	1182	-1.800000e-01	
+1180	H71	SLES	1	-22.0632	17.2659	46.0153	HAL2	1179	0	0	0	9.000000e-02	
+1181	H72	SLES	1	-20.9136	16.3997	47.1165	HAL2	1179	0	0	0	9.000000e-02	
+1182	C8	SLES	1	-21.3392	15.3877	45.2725	CTL2	1179	1183	1184	1185	-1.800000e-01	
+1183	H81	SLES	1	-22.2399	15.2796	44.6053	HAL2	1182	0	0	0	9.000000e-02	
+1184	H82	SLES	1	-21.0664	14.3947	45.7307	HAL2	1182	0	0	0	9.000000e-02	
+1185	C9	SLES	1	-20.2026	15.7768	44.3929	CTL2	1182	1186	1187	1188	-1.800000e-01	
+1186	H91	SLES	1	-20.4208	16.7445	43.8882	HAL2	1185	0	0	0	9.000000e-02	
+1187	H92	SLES	1	-19.2695	15.876	44.9918	HAL2	1185	0	0	0	9.000000e-02	
+1188	C10	SLES	1	-20.1803	14.588	43.4344	CTL2	1185	1189	1190	1191	-1.800000e-01	
+1189	H10	SLES	1	-21.1729	14.4966	42.916	HAL2	1188	0	0	0	9.000000e-02	
+1190	H10	SLES	1	-20.0299	13.6351	44.0114	HAL2	1188	0	0	0	9.000000e-02	
+1191	C11	SLES	1	-19.1247	14.6455	42.3786	CTL2	1188	1192	1193	1194	-1.800000e-01	
+1192	H11	SLES	1	-19.2902	15.5808	41.7946	HAL2	1191	0	0	0	9.000000e-02	
+1193	H11	SLES	1	-18.1402	14.7145	42.8967	HAL2	1191	0	0	0	9.000000e-02	
+1194	C12	SLES	1	-19.2217	13.3971	41.4971	CTL3	1191	1195	1196	1197	-2.700000e-01	
+1195	H12	SLES	1	-19.4403	13.6872	40.4511	HAL3	1194	0	0	0	9.000000e-02	
+1196	H12	SLES	1	-18.2824	12.814	41.5606	HAL3	1194	0	0	0	9.000000e-02	
+1197	H12	SLES	1	-20.0447	12.712	41.8176	HAL3	1194	0	0	0	9.000000e-02	
+1198	NA	SLES	1	-35.4226	9.43959	60.1626	NA	0	0	0	0	1.000000e+00	
+1199	S	SLES	1	-36.2988	7.00385	58.5898	SL	1200	1201	1202	1203	1.330000e+00	
+1200	OS1	SLES	1	-35.1297	7.52415	57.8606	OSL	1199	1204	0	0	-2.800000e-01	
+1201	OS2	SLES	1	-36.9799	8.27273	58.4602	O2L	1199	0	0	0	-6.500000e-01	
+1202	OS3	SLES	1	-35.516	6.849	59.7942	O2L	1199	0	0	0	-6.500000e-01	
+1203	OS4	SLES	1	-36.7614	5.85273	57.8667	O2L	1199	0	0	0	-6.500000e-01	
+1204	C2	SLES	1	-34.5403	7.00926	56.7342	CC32A	1200	1205	1206	1207	-1.100000e-01	
+1205	H2A	SLES	1	-35.2679	6.98516	55.8805	HCA2	1204	0	0	0	9.000000e-02	
+1206	H2B	SLES	1	-34.1454	5.97619	56.9249	HCA2	1204	0	0	0	9.000000e-02	
+1207	C1	SLES	1	-33.3993	8.01708	56.4774	CC32A	1204	1208	1209	1210	-1.000000e-02	
+1208	H1B	SLES	1	-33.8048	9.05021	56.3209	HCA2	1207	0	0	0	9.000000e-02	
+1209	H1A	SLES	1	-32.6866	8.03895	57.3381	HCA2	1207	0	0	0	9.000000e-02	
+1210	O1	SLES	1	-32.5663	7.81907	55.3815	OC30A	1207	1211	0	0	-3.400000e-01	
+1211	C2	SLES	1	-32.8243	6.70787	54.5427	CC32A	1210	1212	1213	1214	-1.000000e-02	
+1212	H2A	SLES	1	-33.8625	6.77571	54.1079	HCA2	1211	0	0	0	9.000000e-02	
+1213	H2B	SLES	1	-32.7397	5.74838	55.1047	HCA2	1211	0	0	0	9.000000e-02	
+1214	C1	SLES	1	-31.6999	7.26744	53.5975	CC32A	1211	1215	1216	1217	-1.000000e-02	
+1215	H1B	SLES	1	-32.4285	7.37359	52.783	HCA2	1214	0	0	0	9.000000e-02	
+1216	H1A	SLES	1	-31.2	6.28478	53.9244	HCA2	1214	0	0	0	9.000000e-02	
+1217	O1	SLES	1	-30.5656	7.29837	52.7702	OC30A	1214	1218	0	0	-3.400000e-01	
+1218	C1	SLES	1	-30.5313	6.42954	51.6469	CTL2	1217	1219	1220	1221	-1.800000e-01	
+1219	H11	SLES	1	-31.4573	6.41223	51.0069	HAL2	1218	0	0	0	9.000000e-02	
+1220	H12	SLES	1	-30.3393	5.37664	51.974	HAL2	1218	0	0	0	9.000000e-02	
+1221	C2	SLES	1	-29.3404	7.03561	50.9057	CTL2	1218	1222	1223	1224	-1.800000e-01	
+1222	H21	SLES	1	-29.5336	8.06518	50.5193	HAL2	1221	0	0	0	9.000000e-02	
+1223	H22	SLES	1	-28.4042	7.0466	51.5154	HAL2	1221	0	0	0	9.000000e-02	
+1224	C3	SLES	1	-29.158	6.11608	49.7667	CTL2	1221	1225	1226	1227	-1.800000e-01	
+1225	H31	SLES	1	-30.1316	6.15498	49.2062	HAL2	1224	0	0	0	9.000000e-02	
+1226	H32	SLES	1	-28.9757	5.10892	50.2337	HAL2	1224	0	0	0	9.000000e-02	
+1227	C4	SLES	1	-28.0699	6.32843	48.7647	CTL2	1224	1228	1229	1230	-1.800000e-01	
+1228	H41	SLES	1	-28.1793	7.31346	48.2475	HAL2	1227	0	0	0	9.000000e-02	
+1229	H42	SLES	1	-27.0636	6.30094	49.2448	HAL2	1227	0	0	0	9.000000e-02	
+1230	C5	SLES	1	-28.3655	5.11903	47.8675	CTL2	1227	1231	1232	1233	-1.800000e-01	
+1231	H51	SLES	1	-29.4161	5.16756	47.4751	HAL2	1230	0	0	0	9.000000e-02	
+1232	H52	SLES	1	-28.3127	4.16794	48.4599	HAL2	1230	0	0	0	9.000000e-02	
+1233	C6	SLES	1	-27.4982	4.92576	46.6997	CTL2	1230	1234	1235	1236	-1.800000e-01	
+1234	H61	SLES	1	-28.1781	4.89344	45.8055	HAL2	1233	0	0	0	9.000000e-02	
+1235	H62	SLES	1	-27.0715	3.8911	46.793	HAL2	1233	0	0	0	9.000000e-02	
+1236	C7	SLES	1	-26.3791	5.95291	46.4895	CTL2	1233	1237	1238	1239	-1.800000e-01	
+1237	H71	SLES	1	-26.7448	6.99152	46.3101	HAL2	1236	0	0	0	9.000000e-02	
+1238	H72	SLES	1	-25.6245	5.97647	47.3097	HAL2	1236	0	0	0	9.000000e-02	
+1239	C8	SLES	1	-25.7798	5.39526	45.2496	CTL2	1236	1240	1241	1242	-1.800000e-01	
+1240	H81	SLES	1	-26.6007	5.38198	44.4789	HAL2	1239	0	0	0	9.000000e-02	
+1241	H82	SLES	1	-25.4571	4.34481	45.5004	HAL2	1239	0	0	0	9.000000e-02	
+1242	C9	SLES	1	-24.6091	6.05918	44.6128	CTL2	1239	1243	1244	1245	-1.800000e-01	
+1243	H91	SLES	1	-24.8709	7.09981	44.3174	HAL2	1242	0	0	0	9.000000e-02	
+1244	H92	SLES	1	-23.749	6.0821	45.3191	HAL2	1242	0	0	0	9.000000e-02	
+1245	C10	SLES	1	-24.3854	5.1317	43.4202	CTL2	1242	1246	1247	1248	-1.800000e-01	
+1246	H10	SLES	1	-25.3126	5.09332	42.7869	HAL2	1245	0	0	0	9.000000e-02	
+1247	H10	SLES	1	-24.1988	4.0837	43.7812	HAL2	1245	0	0	0	9.000000e-02	
+1248	C11	SLES	1	-23.247	5.50948	42.5291	CTL2	1245	1249	1250	1251	-1.800000e-01	
+1249	H11	SLES	1	-23.4462	6.54094	42.1556	HAL2	1248	0	0	0	9.000000e-02	
+1250	H11	SLES	1	-22.3256	5.52565	43.1561	HAL2	1248	0	0	0	9.000000e-02	
+1251	C12	SLES	1	-23.143	4.49776	41.3843	CTL3	1248	1252	1253	1254	-2.700000e-01	
+1252	H12	SLES	1	-23.2907	5.0077	40.4126	HAL3	1251	0	0	0	9.000000e-02	
+1253	H12	SLES	1	-22.1623	3.98455	41.4196	HAL3	1251	0	0	0	9.000000e-02	
+1254	H12	SLES	1	-23.9231	3.69979	41.4485	HAL3	1251	0	0	0	9.000000e-02	
+1255	NA	SLES	1	-35.5608	-6.1806	60.5788	NA	0	0	0	0	1.000000e+00	
+1256	S	SLES	1	-36.2478	-8.20811	58.436	SL	1257	1258	1259	1260	1.330000e+00	
+1257	OS1	SLES	1	-35.1339	-7.426	57.8731	OSL	1256	1261	0	0	-2.800000e-01	
+1258	OS2	SLES	1	-37.0335	-7.0086	58.6217	O2L	1256	0	0	0	-6.500000e-01	
+1259	OS3	SLES	1	-35.442	-8.59439	59.5712	O2L	1256	0	0	0	-6.500000e-01	
+1260	OS4	SLES	1	-36.6205	-9.17541	57.4423	O2L	1256	0	0	0	-6.500000e-01	
+1261	C2	SLES	1	-34.5156	-7.5909	56.6599	CC32A	1257	1262	1263	1264	-1.100000e-01	
+1262	H2A	SLES	1	-35.2478	-7.46056	55.8197	HCA2	1261	0	0	0	9.000000e-02	
+1263	H2B	SLES	1	-34.034	-8.60216	56.5896	HCA2	1261	0	0	0	9.000000e-02	
+1264	C1	SLES	1	-33.4653	-6.45946	56.6764	CC32A	1261	1265	1266	1267	-1.000000e-02	
+1265	H1B	SLES	1	-33.9572	-5.45758	56.7797	HCA2	1264	0	0	0	9.000000e-02	
+1266	H1A	SLES	1	-32.7478	-6.59492	57.5225	HCA2	1264	0	0	0	9.000000e-02	
+1267	O1	SLES	1	-32.6305	-6.30609	55.5747	OC30A	1264	1268	0	0	-3.400000e-01	
+1268	C2	SLES	1	-32.8039	-7.18883	54.4813	CC32A	1267	1269	1270	1271	-1.000000e-02	
+1269	H2A	SLES	1	-33.8487	-7.10078	54.0664	HCA2	1268	0	0	0	9.000000e-02	
+1270	H2B	SLES	1	-32.6337	-8.24812	54.7854	HCA2	1268	0	0	0	9.000000e-02	
+1271	C1	SLES	1	-31.7401	-6.31836	53.7187	CC32A	1268	1272	1273	1274	-1.000000e-02	
+1272	H1B	SLES	1	-32.4837	-6.07234	52.9492	HCA2	1271	0	0	0	9.000000e-02	
+1273	H1A	SLES	1	-31.1567	-7.30645	53.794	HCA2	1271	0	0	0	9.000000e-02	
+1274	O1	SLES	1	-30.6212	-5.9865	52.9378	OC30A	1271	1275	0	0	-3.400000e-01	
+1275	C1	SLES	1	-30.5266	-6.53976	51.6328	CTL2	1274	1276	1277	1278	-1.800000e-01	
+1276	H11	SLES	1	-31.4547	-6.47303	50.9992	HAL2	1275	0	0	0	9.000000e-02	
+1277	H12	SLES	1	-30.2441	-7.62128	51.6874	HAL2	1275	0	0	0	9.000000e-02	
+1278	C2	SLES	1	-29.3983	-5.6701	51.0801	CTL2	1275	1279	1280	1281	-1.800000e-01	
+1279	H21	SLES	1	-29.6807	-4.59632	50.9623	HAL2	1278	0	0	0	9.000000e-02	
+1280	H22	SLES	1	-28.4598	-5.73447	51.683	HAL2	1278	0	0	0	9.000000e-02	
+1281	C3	SLES	1	-29.1521	-6.25597	49.7488	CTL2	1278	1282	1283	1284	-1.800000e-01	
+1282	H31	SLES	1	-30.1314	-6.15895	49.2057	HAL2	1281	0	0	0	9.000000e-02	
+1283	H32	SLES	1	-28.8816	-7.3293	49.9502	HAL2	1281	0	0	0	9.000000e-02	
+1284	C4	SLES	1	-28.0962	-5.70917	48.8438	CTL2	1281	1285	1286	1287	-1.800000e-01	
+1285	H41	SLES	1	-28.2927	-4.63853	48.5891	HAL2	1284	0	0	0	9.000000e-02	
+1286	H42	SLES	1	-27.086	-5.77229	49.3123	HAL2	1284	0	0	0	9.000000e-02	
+1287	C5	SLES	1	-28.2995	-6.67507	47.6687	CTL2	1284	1288	1289	1290	-1.800000e-01	
+1288	H51	SLES	1	-29.3546	-6.61735	47.29	HAL2	1287	0	0	0	9.000000e-02	
+1289	H52	SLES	1	-28.1614	-7.73657	48.0042	HAL2	1287	0	0	0	9.000000e-02	
+1290	C6	SLES	1	-27.4316	-6.49625	46.4991	CTL2	1287	1291	1292	1293	-1.800000e-01	
+1291	H61	SLES	1	-28.116	-6.35973	45.6182	HAL2	1290	0	0	0	9.000000e-02	
+1292	H62	SLES	1	-26.9192	-7.48197	46.3344	HAL2	1290	0	0	0	9.000000e-02	
+1293	C7	SLES	1	-26.4043	-5.35969	46.5653	CTL2	1290	1294	1295	1296	-1.800000e-01	
+1294	H71	SLES	1	-26.8571	-4.34348	46.6483	HAL2	1293	0	0	0	9.000000e-02	
+1295	H72	SLES	1	-25.6456	-5.47988	47.3731	HAL2	1293	0	0	0	9.000000e-02	
+1296	C8	SLES	1	-25.7738	-5.53652	45.2316	CTL2	1293	1297	1298	1299	-1.800000e-01	
+1297	H81	SLES	1	-26.5989	-5.42435	44.4735	HAL2	1296	0	0	0	9.000000e-02	
+1298	H82	SLES	1	-25.3621	-6.58565	45.2142	HAL2	1296	0	0	0	9.000000e-02	
+1299	C9	SLES	1	-24.6693	-4.63893	44.7941	CTL2	1296	1300	1301	1302	-1.800000e-01	
+1300	H91	SLES	1	-25.02	-3.58302	44.7665	HAL2	1299	0	0	0	9.000000e-02	
+1301	H92	SLES	1	-23.8067	-4.72238	45.4927	HAL2	1299	0	0	0	9.000000e-02	
+1302	C10	SLES	1	-24.3818	-5.21558	43.4095	CTL2	1299	1303	1304	1305	-1.800000e-01	
+1303	H10	SLES	1	-25.3093	-5.17097	42.777	HAL2	1302	0	0	0	9.000000e-02	
+1304	H10	SLES	1	-24.1048	-6.30134	43.498	HAL2	1302	0	0	0	9.000000e-02	
+1305	C11	SLES	1	-23.2885	-4.53287	42.6538	CTL2	1302	1306	1307	1308	-1.800000e-01	
+1306	H11	SLES	1	-23.5768	-3.46098	42.5489	HAL2	1305	0	0	0	9.000000e-02	
+1307	H11	SLES	1	-22.365	-4.59783	43.2746	HAL2	1305	0	0	0	9.000000e-02	
+1308	C12	SLES	1	-23.1127	-5.21273	41.293	CTL3	1305	1309	1310	1311	-2.700000e-01	
+1309	H12	SLES	1	-23.3126	-4.48945	40.4788	HAL3	1308	0	0	0	9.000000e-02	
+1310	H12	SLES	1	-22.0923	-5.63484	41.2088	HAL3	1308	0	0	0	9.000000e-02	
+1311	H12	SLES	1	-23.8228	-6.0634	41.1466	HAL3	1308	0	0	0	9.000000e-02	
+1312	NA	SLES	1	-29.2646	-20.5273	60.8301	NA	0	0	0	0	1.000000e+00	
+1313	S	SLES	1	-30.0402	-22.077	58.3459	SL	1314	1315	1316	1317	1.330000e+00	
+1314	OS1	SLES	1	-29.0549	-21.086	57.8809	OSL	1313	1318	0	0	-2.800000e-01	
+1315	OS2	SLES	1	-30.8839	-21.0304	58.8783	O2L	1313	0	0	0	-6.500000e-01	
+1316	OS3	SLES	1	-29.0871	-22.6302	59.2802	O2L	1313	0	0	0	-6.500000e-01	
+1317	OS4	SLES	1	-30.4516	-22.8271	57.1927	O2L	1313	0	0	0	-6.500000e-01	
+1318	C2	SLES	1	-28.5659	-20.9143	56.611	CC32A	1314	1319	1320	1321	-1.100000e-01	
+1319	H2A	SLES	1	-29.3948	-20.6686	55.8958	HCA2	1318	0	0	0	9.000000e-02	
+1320	H2B	SLES	1	-28.0242	-21.8332	56.2623	HCA2	1318	0	0	0	9.000000e-02	
+1321	C1	SLES	1	-27.6038	-19.7208	56.7941	CC32A	1318	1322	1323	1324	-1.000000e-02	
+1322	H1B	SLES	1	-28.1513	-18.8193	57.1735	HCA2	1321	0	0	0	9.000000e-02	
+1323	H1A	SLES	1	-26.7884	-19.9741	57.5153	HCA2	1321	0	0	0	9.000000e-02	
+1324	O1	SLES	1	-26.9104	-19.2448	55.6865	OC30A	1321	1325	0	0	-3.400000e-01	
+1325	C2	SLES	1	-27.1415	-19.8715	54.438	CC32A	1324	1326	1327	1328	-1.000000e-02	
+1326	H2A	SLES	1	-28.2297	-19.7923	54.1534	HCA2	1325	0	0	0	9.000000e-02	
+1327	H2B	SLES	1	-26.8632	-20.9509	54.4693	HCA2	1325	0	0	0	9.000000e-02	
+1328	C1	SLES	1	-26.2345	-18.7546	53.8049	CC32A	1325	1329	1330	1331	-1.000000e-02	
+1329	H1B	SLES	1	-27.0751	-18.4138	53.1861	HCA2	1328	0	0	0	9.000000e-02	
+1330	H1A	SLES	1	-25.5773	-19.6742	53.5932	HCA2	1328	0	0	0	9.000000e-02	
+1331	O1	SLES	1	-25.2364	-18.1507	53.0232	OC30A	1328	1332	0	0	-3.400000e-01	
+1332	C1	SLES	1	-25.249	-18.3848	51.6221	CTL2	1331	1333	1334	1335	-1.800000e-01	
+1333	H11	SLES	1	-26.2445	-18.2659	51.11	HAL2	1332	0	0	0	9.000000e-02	
+1334	H12	SLES	1	-24.8857	-19.4189	51.3963	HAL2	1332	0	0	0	9.000000e-02	
+1335	C2	SLES	1	-24.2545	-17.3097	51.186	CTL2	1332	1336	1337	1338	-1.800000e-01	
+1336	H21	SLES	1	-24.6242	-16.2689	51.3489	HAL2	1335	0	0	0	9.000000e-02	
+1337	H22	SLES	1	-23.2523	-17.4184	51.6679	HAL2	1335	0	0	0	9.000000e-02	
+1338	C3	SLES	1	-24.1175	-17.5551	49.7378	CTL2	1335	1339	1340	1341	-1.800000e-01	
+1339	H31	SLES	1	-25.1557	-17.4321	49.3252	HAL2	1338	0	0	0	9.000000e-02	
+1340	H32	SLES	1	-23.7502	-18.6154	49.6572	HAL2	1338	0	0	0	9.000000e-02	
+1341	C4	SLES	1	-23.211	-16.7208	48.892	CTL2	1338	1342	1343	1344	-1.800000e-01	
+1342	H41	SLES	1	-23.5107	-15.644	48.9137	HAL2	1341	0	0	0	9.000000e-02	
+1343	H42	SLES	1	-22.1529	-16.7912	49.2375	HAL2	1341	0	0	0	9.000000e-02	
+1344	C5	SLES	1	-23.475	-17.4126	47.5478	CTL2	1341	1345	1346	1347	-1.800000e-01	
+1345	H51	SLES	1	-24.5672	-17.3719	47.2921	HAL2	1344	0	0	0	9.000000e-02	
+1346	H52	SLES	1	-23.2247	-18.5042	47.6119	HAL2	1344	0	0	0	9.000000e-02	
+1347	C6	SLES	1	-22.7582	-16.8935	46.3773	CTL2	1344	1348	1349	1350	-1.800000e-01	
+1348	H61	SLES	1	-23.5447	-16.6282	45.6197	HAL2	1347	0	0	0	9.000000e-02	
+1349	H62	SLES	1	-22.1984	-17.7636	45.9404	HAL2	1347	0	0	0	9.000000e-02	
+1350	C7	SLES	1	-21.8137	-15.7085	46.6119	CTL2	1347	1351	1352	1353	-1.800000e-01	
+1351	H71	SLES	1	-22.3258	-14.7848	46.9714	HAL2	1350	0	0	0	9.000000e-02	
+1352	H72	SLES	1	-20.9628	-15.9344	47.2958	HAL2	1350	0	0	0	9.000000e-02	
+1353	C8	SLES	1	-21.3252	-15.52	45.2215	CTL2	1350	1354	1355	1356	-1.800000e-01	
+1354	H81	SLES	1	-22.2357	-15.3193	44.59	HAL2	1353	0	0	0	9.000000e-02	
+1355	H82	SLES	1	-20.8442	-16.4943	44.9217	HAL2	1353	0	0	0	9.000000e-02	
+1356	C9	SLES	1	-20.3435	-14.4461	44.9057	CTL2	1353	1357	1358	1359	-1.800000e-01	
+1357	H91	SLES	1	-20.7695	-13.4493	45.1579	HAL2	1356	0	0	0	9.000000e-02	
+1358	H92	SLES	1	-19.4044	-14.602	45.4827	HAL2	1356	0	0	0	9.000000e-02	
+1359	C10	SLES	1	-20.172	-14.6665	43.4041	CTL2	1356	1360	1361	1362	-1.800000e-01	
+1360	H10	SLES	1	-21.1652	-14.5694	42.888	HAL2	1359	0	0	0	9.000000e-02	
+1361	H10	SLES	1	-19.81	-15.713	43.2107	HAL2	1359	0	0	0	9.000000e-02	
+1362	C11	SLES	1	-19.2215	-13.7305	42.7312	CTL2	1359	1363	1364	1365	-1.800000e-01	
+1363	H11	SLES	1	-19.5955	-12.6949	42.9066	HAL2	1362	0	0	0	9.000000e-02	
+1364	H11	SLES	1	-18.2322	-13.8452	43.2317	HAL2	1362	0	0	0	9.000000e-02	
+1365	C12	SLES	1	-19.1508	-14.067	41.239	CTL3	1362	1366	1367	1368	-2.700000e-01	
+1366	H12	SLES	1	-19.4917	-13.2016	40.6382	HAL3	1365	0	0	0	9.000000e-02	
+1367	H12	SLES	1	-18.1187	-14.3603	40.9647	HAL3	1365	0	0	0	9.000000e-02	
+1368	H12	SLES	1	-19.8104	-14.9267	40.9642	HAL3	1365	0	0	0	9.000000e-02	
+1369	NA	SLES	1	-17.6156	-31.0353	60.8731	NA	0	0	0	0	1.000000e+00	
+1370	S	SLES	1	-18.7512	-32.2369	58.3352	SL	1371	1372	1373	1374	1.330000e+00	
+1371	OS1	SLES	1	-17.9436	-31.0914	57.8826	OSL	1370	1375	0	0	-2.800000e-01	
+1372	OS2	SLES	1	-19.5444	-31.3779	59.1858	O2L	1370	0	0	0	-6.500000e-01	
+1373	OS3	SLES	1	-17.6002	-32.8351	58.9714	O2L	1370	0	0	0	-6.500000e-01	
+1374	OS4	SLES	1	-19.3265	-32.8299	57.1608	O2L	1370	0	0	0	-6.500000e-01	
+1375	C2	SLES	1	-17.7224	-30.6711	56.5959	CC32A	1371	1376	1377	1378	-1.100000e-01	
+1376	H2A	SLES	1	-18.6886	-30.3977	56.0953	HCA2	1375	0	0	0	9.000000e-02	
+1377	H2B	SLES	1	-17.1978	-31.4641	55.9997	HCA2	1375	0	0	0	9.000000e-02	
+1378	C1	SLES	1	-16.8256	-29.4328	56.8104	CC32A	1375	1379	1380	1381	-1.000000e-02	
+1379	H1B	SLES	1	-17.3488	-28.6624	57.4343	HCA2	1378	0	0	0	9.000000e-02	
+1380	H1A	SLES	1	-15.8708	-29.716	57.3177	HCA2	1378	0	0	0	9.000000e-02	
+1381	O1	SLES	1	-16.3934	-28.7194	55.6976	OC30A	1378	1382	0	0	-3.400000e-01	
+1382	C2	SLES	1	-16.819	-29.158	54.4204	CC32A	1381	1383	1384	1385	-1.000000e-02	
+1383	H2A	SLES	1	-17.9445	-29.1427	54.3539	HCA2	1382	0	0	0	9.000000e-02	
+1384	H2B	SLES	1	-16.4678	-30.1955	54.2111	HCA2	1382	0	0	0	9.000000e-02	
+1385	C1	SLES	1	-16.129	-27.8698	53.8412	CC32A	1382	1386	1387	1388	-1.000000e-02	
+1386	H1B	SLES	1	-17.0945	-27.5195	53.4529	HCA2	1385	0	0	0	9.000000e-02	
+1387	H1A	SLES	1	-15.4648	-28.6739	53.3568	HCA2	1385	0	0	0	9.000000e-02	
+1388	O1	SLES	1	-15.3442	-27.0526	53.0117	OC30A	1385	1389	0	0	-3.400000e-01	
+1389	C1	SLES	1	-15.6119	-27.0596	51.6167	CTL2	1388	1390	1391	1392	-1.800000e-01	
+1390	H11	SLES	1	-16.6933	-26.9598	51.3204	HAL2	1389	0	0	0	9.000000e-02	
+1391	H12	SLES	1	-15.2303	-28.0031	51.1512	HAL2	1389	0	0	0	9.000000e-02	
+1392	C2	SLES	1	-14.7953	-25.8354	51.2052	CTL2	1389	1393	1394	1395	-1.800000e-01	
+1393	H21	SLES	1	-15.1958	-24.8758	51.6121	HAL2	1392	0	0	0	9.000000e-02	
+1394	H22	SLES	1	-13.7138	-25.9197	51.4728	HAL2	1392	0	0	0	9.000000e-02	
+1395	C3	SLES	1	-14.925	-25.8311	49.7357	CTL2	1392	1396	1397	1398	-1.800000e-01	
+1396	H31	SLES	1	-16.0293	-25.7473	49.5441	HAL2	1395	0	0	0	9.000000e-02	
+1397	H32	SLES	1	-14.5096	-26.8231	49.4054	HAL2	1395	0	0	0	9.000000e-02	
+1398	C4	SLES	1	-14.2577	-24.7865	48.9011	CTL2	1395	1399	1400	1401	-1.800000e-01	
+1399	H41	SLES	1	-14.6194	-23.7621	49.165	HAL2	1398	0	0	0	9.000000e-02	
+1400	H42	SLES	1	-13.1504	-24.8059	49.0334	HAL2	1398	0	0	0	9.000000e-02	
+1401	C5	SLES	1	-14.7296	-25.2771	47.5257	CTL2	1398	1402	1403	1404	-1.800000e-01	
+1402	H51	SLES	1	-15.8509	-25.3046	47.4811	HAL2	1401	0	0	0	9.000000e-02	
+1403	H52	SLES	1	-14.3987	-26.3346	47.351	HAL2	1401	0	0	0	9.000000e-02	
+1404	C6	SLES	1	-14.2896	-24.5089	46.3554	CTL2	1401	1405	1406	1407	-1.800000e-01	
+1405	H61	SLES	1	-15.2239	-24.2052	45.8097	HAL2	1404	0	0	0	9.000000e-02	
+1406	H62	SLES	1	-13.7675	-25.238	45.6791	HAL2	1404	0	0	0	9.000000e-02	
+1407	C7	SLES	1	-13.3995	-23.2888	46.6214	CTL2	1404	1408	1409	1410	-1.800000e-01	
+1408	H71	SLES	1	-13.8934	-22.49	47.2235	HAL2	1407	0	0	0	9.000000e-02	
+1409	H72	SLES	1	-12.4191	-23.5357	47.0911	HAL2	1407	0	0	0	9.000000e-02	
+1410	C8	SLES	1	-13.2032	-22.8329	45.221	CTL2	1407	1411	1412	1413	-1.800000e-01	
+1411	H81	SLES	1	-14.2302	-22.6251	44.8083	HAL2	1410	0	0	0	9.000000e-02	
+1412	H82	SLES	1	-12.7248	-23.694	44.6733	HAL2	1410	0	0	0	9.000000e-02	
+1413	C9	SLES	1	-12.3758	-21.6302	44.9281	CTL2	1410	1414	1415	1416	-1.800000e-01	
+1414	H91	SLES	1	-12.8111	-20.7339	45.4238	HAL2	1413	0	0	0	9.000000e-02	
+1415	H92	SLES	1	-11.3344	-21.7824	45.2909	HAL2	1413	0	0	0	9.000000e-02	
+1416	C10	SLES	1	-12.4838	-21.5895	43.4052	CTL2	1413	1417	1418	1419	-1.800000e-01	
+1417	H10	SLES	1	-13.5623	-21.5101	43.1007	HAL2	1416	0	0	0	9.000000e-02	
+1418	H10	SLES	1	-12.0964	-22.5504	42.9691	HAL2	1416	0	0	0	9.000000e-02	
+1419	C11	SLES	1	-11.7468	-20.4682	42.7479	CTL2	1416	1420	1421	1422	-1.800000e-01	
+1420	H11	SLES	1	-12.1487	-19.5163	43.1667	HAL2	1419	0	0	0	9.000000e-02	
+1421	H11	SLES	1	-10.6738	-20.5627	43.0347	HAL2	1419	0	0	0	9.000000e-02	
+1422	C12	SLES	1	-11.9437	-20.5531	41.2316	CTL3	1419	1423	1424	1425	-2.700000e-01	
+1423	H12	SLES	1	-12.4519	-19.6408	40.8633	HAL3	1422	0	0	0	9.000000e-02	
+1424	H12	SLES	1	-10.9669	-20.6948	40.7295	HAL3	1422	0	0	0	9.000000e-02	
+1425	H12	SLES	1	-12.5845	-21.4188	40.9329	HAL3	1422	0	0	0	9.000000e-02	
+1426	NA	SLES	1	-2.68635	-35.8258	60.7003	NA	0	0	0	0	1.000000e+00	
+1427	S	SLES	1	-4.31011	-36.9537	58.4056	SL	1428	1429	1430	1431	1.330000e+00	
+1428	OS1	SLES	1	-3.72286	-35.7104	57.8779	OSL	1427	1432	0	0	-2.800000e-01	
+1429	OS2	SLES	1	-4.93526	-36.2312	59.4909	O2L	1427	0	0	0	-6.500000e-01	
+1430	OS3	SLES	1	-2.99849	-37.4841	58.6982	O2L	1427	0	0	0	-6.500000e-01	
+1431	OS4	SLES	1	-5.107	-37.517	57.3523	O2L	1427	0	0	0	-6.500000e-01	
+1432	C2	SLES	1	-3.85112	-35.1856	56.6172	CC32A	1428	1433	1434	1435	-1.100000e-01	
+1433	H2A	SLES	1	-4.92723	-34.9698	56.384	HCA2	1432	0	0	0	9.000000e-02	
+1434	H2B	SLES	1	-3.42921	-35.8845	55.8471	HCA2	1432	0	0	0	9.000000e-02	
+1435	C1	SLES	1	-3.02316	-33.8867	56.7224	CC32A	1432	1436	1437	1438	-1.000000e-02	
+1436	H1B	SLES	1	-3.43531	-33.212	57.5168	HCA2	1435	0	0	0	9.000000e-02	
+1437	H1A	SLES	1	-1.95577	-34.1137	56.9639	HCA2	1435	0	0	0	9.000000e-02	
+1438	O1	SLES	1	-2.92688	-33.0629	55.606	OC30A	1435	1439	0	0	-3.400000e-01	
+1439	C2	SLES	1	-3.61514	-33.4521	54.4314	CC32A	1438	1440	1441	1442	-1.000000e-02	
+1440	H2A	SLES	1	-4.72129	-33.5367	54.6333	HCA2	1439	0	0	0	9.000000e-02	
+1441	H2B	SLES	1	-3.24935	-34.4361	54.0552	HCA2	1439	0	0	0	9.000000e-02	
+1442	C1	SLES	1	-3.18288	-32.0694	53.8214	CC32A	1439	1443	1444	1445	-1.000000e-02	
+1443	H1B	SLES	1	-4.23678	-31.7847	53.7034	HCA2	1442	0	0	0	9.000000e-02	
+1444	H1A	SLES	1	-2.59801	-32.7739	53.1257	HCA2	1442	0	0	0	9.000000e-02	
+1445	O1	SLES	1	-2.68454	-31.1288	52.9054	OC30A	1442	1446	0	0	-3.400000e-01	
+1446	C1	SLES	1	-3.28049	-31.0666	51.6174	CTL2	1445	1447	1448	1449	-1.800000e-01	
+1447	H11	SLES	1	-4.40582	-31.0477	51.5938	HAL2	1446	0	0	0	9.000000e-02	
+1448	H12	SLES	1	-2.95422	-31.9371	50.9943	HAL2	1446	0	0	0	9.000000e-02	
+1449	C2	SLES	1	-2.68044	-29.747	51.1343	CTL2	1446	1450	1451	1452	-1.800000e-01	
+1450	H21	SLES	1	-3.04041	-28.8583	51.7064	HAL2	1449	0	0	0	9.000000e-02	
+1451	H22	SLES	1	-1.56315	-29.7485	51.1315	HAL2	1449	0	0	0	9.000000e-02	
+1452	C3	SLES	1	-3.16164	-29.6556	49.7427	CTL2	1449	1453	1454	1455	-1.800000e-01	
+1453	H31	SLES	1	-4.28265	-29.6619	49.8245	HAL2	1452	0	0	0	9.000000e-02	
+1454	H32	SLES	1	-2.76645	-30.5804	49.2383	HAL2	1452	0	0	0	9.000000e-02	
+1455	C4	SLES	1	-2.79511	-28.4998	48.8694	CTL2	1452	1456	1457	1458	-1.800000e-01	
+1456	H41	SLES	1	-3.15688	-27.5335	49.2998	HAL2	1455	0	0	0	9.000000e-02	
+1457	H42	SLES	1	-1.69042	-28.4253	48.7352	HAL2	1455	0	0	0	9.000000e-02	
+1458	C5	SLES	1	-3.54811	-28.9382	47.6061	CTL2	1455	1459	1460	1461	-1.800000e-01	
+1459	H51	SLES	1	-4.64169	-29.0665	47.8244	HAL2	1458	0	0	0	9.000000e-02	
+1460	H52	SLES	1	-3.19215	-29.9463	47.2665	HAL2	1458	0	0	0	9.000000e-02	
+1461	C6	SLES	1	-3.46224	-28.0555	46.4371	CTL2	1458	1462	1463	1464	-1.800000e-01	
+1462	H61	SLES	1	-4.52058	-27.8036	46.1554	HAL2	1461	0	0	0	9.000000e-02	
+1463	H62	SLES	1	-3.06691	-28.6857	45.5958	HAL2	1461	0	0	0	9.000000e-02	
+1464	C7	SLES	1	-2.62694	-26.7788	46.5921	CTL2	1461	1465	1466	1467	-1.800000e-01	
+1465	H71	SLES	1	-3.01812	-26.0716	47.3611	HAL2	1464	0	0	0	9.000000e-02	
+1466	H72	SLES	1	-1.54657	-26.9649	46.7943	HAL2	1464	0	0	0	9.000000e-02	
+1467	C8	SLES	1	-2.80942	-26.2133	45.2303	CTL2	1464	1468	1469	1470	-1.800000e-01	
+1468	H81	SLES	1	-3.91817	-26.0743	45.0907	HAL2	1467	0	0	0	9.000000e-02	
+1469	H82	SLES	1	-2.41542	-26.9875	44.5121	HAL2	1467	0	0	0	9.000000e-02	
+1470	C9	SLES	1	-2.16863	-24.9221	44.8575	CTL2	1467	1471	1472	1473	-1.800000e-01	
+1471	H91	SLES	1	-2.53614	-24.1054	45.5183	HAL2	1470	0	0	0	9.000000e-02	
+1472	H92	SLES	1	-1.06214	-25.0012	44.9503	HAL2	1470	0	0	0	9.000000e-02	
+1473	C10	SLES	1	-2.64449	-24.789	43.4123	CTL2	1470	1474	1475	1476	-1.800000e-01	
+1474	H10	SLES	1	-3.76747	-24.7896	43.3784	HAL2	1473	0	0	0	9.000000e-02	
+1475	H10	SLES	1	-2.3042	-25.6782	42.8149	HAL2	1473	0	0	0	9.000000e-02	
+1476	C11	SLES	1	-2.17329	-23.5625	42.7009	CTL2	1473	1477	1478	1479	-1.800000e-01	
+1477	H11	SLES	1	-2.53112	-22.6823	43.2844	HAL2	1476	0	0	0	9.000000e-02	
+1478	H11	SLES	1	-1.05884	-23.5762	42.7179	HAL2	1476	0	0	0	9.000000e-02	
+1479	C12	SLES	1	-2.72433	-23.5628	41.2722	CTL3	1476	1480	1481	1482	-2.700000e-01	
+1480	H12	SLES	1	-3.37248	-22.6788	41.1152	HAL3	1479	0	0	0	9.000000e-02	
+1481	H12	SLES	1	-1.8902	-23.5792	40.5439	HAL3	1479	0	0	0	9.000000e-02	
+1482	H12	SLES	1	-3.35259	-24.4621	41.0579	HAL3	1479	0	0	0	9.000000e-02	
+1483	NA	SLES	1	12.8569	-34.0724	60.3416	NA	0	0	0	0	1.000000e+00	
+1484	S	SLES	1	10.8181	-35.4102	58.545	SL	1485	1486	1487	1488	1.330000e+00	
+1485	OS1	SLES	1	11.1459	-34.1442	57.8676	OSL	1484	1489	0	0	-2.800000e-01	
+1486	OS2	SLES	1	10.4219	-34.7006	59.7409	O2L	1484	0	0	0	-6.500000e-01	
+1487	OS3	SLES	1	12.2021	-35.8229	58.5079	O2L	1484	0	0	0	-6.500000e-01	
+1488	OS4	SLES	1	9.83642	-36.0738	57.734	O2L	1484	0	0	0	-6.500000e-01	
+1489	C2	SLES	1	10.6635	-33.6781	56.6712	CC32A	1485	1490	1491	1492	-1.100000e-01	
+1490	H2A	SLES	1	9.54869	-33.5578	56.7118	HCA2	1489	0	0	0	9.000000e-02	
+1491	H2B	SLES	1	10.9398	-34.3689	55.831	HCA2	1489	0	0	0	9.000000e-02	
+1492	C1	SLES	1	11.3759	-32.3142	56.5452	CC32A	1489	1493	1494	1495	-1.000000e-02	
+1493	H1B	SLES	1	11.1172	-31.6458	57.407	HCA2	1492	0	0	0	9.000000e-02	
+1494	H1A	SLES	1	12.4854	-32.4461	56.5151	HCA2	1492	0	0	0	9.000000e-02	
+1495	O1	SLES	1	11.1201	-31.527	55.4276	OC30A	1492	1496	0	0	-3.400000e-01	
+1496	C2	SLES	1	10.1981	-32.0129	54.4692	CC32A	1495	1497	1498	1499	-1.000000e-02	
+1497	H2A	SLES	1	9.18837	-32.1782	54.9432	HCA2	1496	0	0	0	9.000000e-02	
+1498	H2B	SLES	1	10.5428	-32.9776	54.0288	HCA2	1496	0	0	0	9.000000e-02	
+1499	C1	SLES	1	10.3438	-30.6234	53.7488	CC32A	1496	1500	1501	1502	-1.000000e-02	
+1500	H1B	SLES	1	9.27306	-30.4285	53.8942	HCA2	1499	0	0	0	9.000000e-02	
+1501	H1A	SLES	1	10.7963	-31.304	52.9398	HCA2	1499	0	0	0	9.000000e-02	
+1502	O1	SLES	1	10.5156	-29.6804	52.7225	OC30A	1499	1503	0	0	-3.400000e-01	
+1503	C1	SLES	1	9.61531	-29.7135	51.6242	CTL2	1502	1504	1505	1506	-1.800000e-01	
+1504	H11	SLES	1	8.52213	-29.7855	51.8831	HAL2	1503	0	0	0	9.000000e-02	
+1505	H12	SLES	1	9.85074	-30.5774	50.9529	HAL2	1503	0	0	0	9.000000e-02	
+1506	C2	SLES	1	9.95991	-28.3687	50.9855	CTL2	1503	1507	1508	1509	-1.800000e-01	
+1507	H21	SLES	1	9.67775	-27.4913	51.6156	HAL2	1506	0	0	0	9.000000e-02	
+1508	H22	SLES	1	11.0373	-28.281	50.7028	HAL2	1506	0	0	0	9.000000e-02	
+1509	C3	SLES	1	9.1421	-28.3675	49.7577	CTL2	1506	1510	1511	1512	-1.800000e-01	
+1510	H31	SLES	1	8.08142	-28.4604	50.1179	HAL2	1509	0	0	0	9.000000e-02	
+1511	H32	SLES	1	9.47819	-29.2756	49.1849	HAL2	1509	0	0	0	9.000000e-02	
+1512	C4	SLES	1	9.17866	-27.2189	48.8024	CTL2	1509	1513	1514	1515	-1.800000e-01	
+1513	H41	SLES	1	8.85283	-26.2695	49.2946	HAL2	1512	0	0	0	9.000000e-02	
+1514	H42	SLES	1	10.2047	-27.0614	48.3945	HAL2	1512	0	0	0	9.000000e-02	
+1515	C5	SLES	1	8.17637	-27.7624	47.7752	CTL2	1512	1516	1517	1518	-1.800000e-01	
+1516	H51	SLES	1	7.18665	-27.9696	48.2626	HAL2	1515	0	0	0	9.000000e-02	
+1517	H52	SLES	1	8.52276	-28.7506	47.373	HAL2	1515	0	0	0	9.000000e-02	
+1518	C6	SLES	1	7.89237	-26.9192	46.6083	CTL2	1515	1519	1520	1521	-1.800000e-01	
+1519	H61	SLES	1	6.77951	-26.7633	46.5969	HAL2	1518	0	0	0	9.000000e-02	
+1520	H62	SLES	1	8.11941	-27.5464	45.7047	HAL2	1518	0	0	0	9.000000e-02	
+1521	C7	SLES	1	8.62615	-25.575	46.529	CTL2	1518	1522	1523	1524	-1.800000e-01	
+1522	H71	SLES	1	8.37851	-24.8735	47.3604	HAL2	1521	0	0	0	9.000000e-02	
+1523	H72	SLES	1	9.73483	-25.6665	46.4569	HAL2	1521	0	0	0	9.000000e-02	
+1524	C8	SLES	1	8.06286	-25.0764	45.2478	CTL2	1521	1525	1526	1527	-1.800000e-01	
+1525	H81	SLES	1	6.94645	-25.0317	45.3883	HAL2	1524	0	0	0	9.000000e-02	
+1526	H82	SLES	1	8.33167	-25.8425	44.466	HAL2	1524	0	0	0	9.000000e-02	
+1527	C9	SLES	1	8.47661	-23.7527	44.7061	CTL2	1524	1528	1529	1530	-1.800000e-01	
+1528	H91	SLES	1	8.21545	-22.9443	45.4251	HAL2	1527	0	0	0	9.000000e-02	
+1529	H92	SLES	1	9.57403	-23.7396	44.5198	HAL2	1527	0	0	0	9.000000e-02	
+1530	C10	SLES	1	7.64703	-23.7114	43.4244	CTL2	1527	1531	1532	1533	-1.800000e-01	
+1531	H10	SLES	1	6.55522	-23.803	43.673	HAL2	1530	0	0	0	9.000000e-02	
+1532	H10	SLES	1	7.90396	-24.5919	42.7747	HAL2	1530	0	0	0	9.000000e-02	
+1533	C11	SLES	1	7.81867	-22.4781	42.5985	CTL2	1530	1534	1535	1536	-1.800000e-01	
+1534	H11	SLES	1	7.54212	-21.6085	43.2392	HAL2	1533	0	0	0	9.000000e-02	
+1535	H11	SLES	1	8.89926	-22.402	42.3358	HAL2	1533	0	0	0	9.000000e-02	
+1536	C12	SLES	1	6.93219	-22.5751	41.3537	CTL3	1533	1537	1538	1539	-2.700000e-01	
+1537	H12	SLES	1	6.1913	-21.7521	41.3503	HAL3	1536	0	0	0	9.000000e-02	
+1538	H12	SLES	1	7.55745	-22.5515	40.4399	HAL3	1536	0	0	0	9.000000e-02	
+1539	H12	SLES	1	6.35073	-23.529	41.3178	HAL3	1536	0	0	0	9.000000e-02	
+1540	NA	SLES	1	26.2712	-26.1426	59.8591	NA	0	0	0	0	1.000000e+00	
+1541	S	SLES	1	24.0378	-27.8484	58.7294	SL	1542	1543	1544	1545	1.330000e+00	
+1542	OS1	SLES	1	24.0899	-26.6655	57.8535	OSL	1541	1546	0	0	-2.800000e-01	
+1543	OS2	SLES	1	23.8371	-27.0135	59.8926	O2L	1541	0	0	0	-6.500000e-01	
+1544	OS3	SLES	1	25.416	-28.1653	58.4333	O2L	1541	0	0	0	-6.500000e-01	
+1545	OS4	SLES	1	22.9758	-28.6817	58.2399	O2L	1541	0	0	0	-6.500000e-01	
+1546	C2	SLES	1	23.322	-26.3993	56.7487	CC32A	1542	1547	1548	1549	-1.100000e-01	
+1547	H2A	SLES	1	22.2349	-26.3524	57.0221	HCA2	1546	0	0	0	9.000000e-02	
+1548	H2B	SLES	1	23.4798	-27.1761	55.9542	HCA2	1546	0	0	0	9.000000e-02	
+1549	C1	SLES	1	23.8556	-25.0187	56.3096	CC32A	1546	1550	1551	1552	-1.000000e-02	
+1550	H1B	SLES	1	23.7217	-24.2599	57.1237	HCA2	1549	0	0	0	9.000000e-02	
+1551	H1A	SLES	1	24.9409	-25.0761	56.0488	HCA2	1549	0	0	0	9.000000e-02	
+1552	O1	SLES	1	23.2935	-24.4088	55.1933	OC30A	1549	1553	0	0	-3.400000e-01	
+1553	C2	SLES	1	22.2409	-25.0822	54.5273	CC32A	1552	1554	1555	1556	-1.000000e-02	
+1554	H2A	SLES	1	21.3756	-25.2519	55.23	HCA2	1553	0	0	0	9.000000e-02	
+1555	H2B	SLES	1	22.5765	-26.0712	54.1364	HCA2	1553	0	0	0	9.000000e-02	
+1556	C1	SLES	1	22.0949	-23.7957	53.636	CC32A	1553	1557	1558	1559	-1.000000e-02	
+1557	H1B	SLES	1	21.0656	-23.6577	53.9924	HCA2	1556	0	0	0	9.000000e-02	
+1558	H1A	SLES	1	22.4296	-24.5459	52.8313	HCA2	1556	0	0	0	9.000000e-02	
+1559	O1	SLES	1	21.9528	-22.9898	52.4948	OC30A	1556	1560	0	0	-3.400000e-01	
+1560	C1	SLES	1	20.8478	-23.2329	51.6359	CTL2	1559	1561	1562	1563	-1.800000e-01	
+1561	H11	SLES	1	19.8466	-23.3451	52.1382	HAL2	1560	0	0	0	9.000000e-02	
+1562	H12	SLES	1	21.0184	-24.1609	51.0341	HAL2	1560	0	0	0	9.000000e-02	
+1563	C2	SLES	1	20.9168	-21.9657	50.7846	CTL2	1560	1564	1565	1566	-1.800000e-01	
+1564	H21	SLES	1	20.6908	-21.0331	51.3554	HAL2	1563	0	0	0	9.000000e-02	
+1565	H22	SLES	1	21.8961	-21.8423	50.261	HAL2	1563	0	0	0	9.000000e-02	
+1566	C3	SLES	1	19.8612	-22.1866	49.7781	CTL2	1563	1567	1568	1569	-1.800000e-01	
+1567	H31	SLES	1	18.9152	-22.3036	50.3736	HAL2	1566	0	0	0	9.000000e-02	
+1568	H32	SLES	1	20.1549	-23.138	49.2543	HAL2	1566	0	0	0	9.000000e-02	
+1569	C4	SLES	1	19.5827	-21.1774	48.7118	CTL2	1566	1570	1571	1572	-1.800000e-01	
+1570	H41	SLES	1	19.2779	-20.1953	49.1503	HAL2	1569	0	0	0	9.000000e-02	
+1571	H42	SLES	1	20.4787	-21.0053	48.0703	HAL2	1569	0	0	0	9.000000e-02	
+1572	C5	SLES	1	18.4431	-21.9225	48.0037	CTL2	1569	1573	1574	1575	-1.800000e-01	
+1573	H51	SLES	1	17.6041	-22.1304	48.7198	HAL2	1572	0	0	0	9.000000e-02	
+1574	H52	SLES	1	18.7908	-22.9294	47.6521	HAL2	1572	0	0	0	9.000000e-02	
+1575	C6	SLES	1	17.8377	-21.2659	46.8394	CTL2	1572	1576	1577	1578	-1.800000e-01	
+1576	H61	SLES	1	16.738	-21.1906	47.058	HAL2	1575	0	0	0	9.000000e-02	
+1577	H62	SLES	1	17.9279	-21.9917	45.9871	HAL2	1575	0	0	0	9.000000e-02	
+1578	C7	SLES	1	18.4038	-19.8969	46.4431	CTL2	1575	1579	1580	1581	-1.800000e-01	
+1579	H71	SLES	1	18.2711	-19.1088	47.2214	HAL2	1578	0	0	0	9.000000e-02	
+1580	H72	SLES	1	19.4756	-19.9201	46.1372	HAL2	1578	0	0	0	9.000000e-02	
+1581	C8	SLES	1	17.5361	-19.6157	45.2703	CTL2	1578	1582	1583	1584	-1.800000e-01	
+1582	H81	SLES	1	16.4759	-19.6301	45.6497	HAL2	1581	0	0	0	9.000000e-02	
+1583	H82	SLES	1	17.7062	-20.4596	44.5428	HAL2	1581	0	0	0	9.000000e-02	
+1584	C9	SLES	1	17.695	-18.3514	44.5	CTL2	1581	1585	1586	1587	-1.800000e-01	
+1585	H91	SLES	1	17.5148	-17.4737	45.1602	HAL2	1584	0	0	0	9.000000e-02	
+1586	H92	SLES	1	18.7214	-18.2874	44.074	HAL2	1584	0	0	0	9.000000e-02	
+1587	C10	SLES	1	16.6126	-18.5408	43.4393	CTL2	1584	1588	1589	1590	-1.800000e-01	
+1588	H10	SLES	1	15.6125	-18.6737	43.9336	HAL2	1587	0	0	0	9.000000e-02	
+1589	H10	SLES	1	16.8103	-19.4808	42.8556	HAL2	1587	0	0	0	9.000000e-02	
+1590	C11	SLES	1	16.4846	-17.421	42.4583	CTL2	1587	1591	1592	1593	-1.800000e-01	
+1591	H11	SLES	1	16.267	-16.4944	43.0389	HAL2	1590	0	0	0	9.000000e-02	
+1592	H11	SLES	1	17.4724	-17.3062	41.9547	HAL2	1590	0	0	0	9.000000e-02	
+1593	C12	SLES	1	15.3682	-17.7461	41.4619	CTL3	1590	1594	1595	1596	-2.700000e-01	
+1594	H12	SLES	1	14.567	-16.9845	41.528	HAL3	1593	0	0	0	9.000000e-02	
+1595	H12	SLES	1	15.7802	-17.8024	40.4356	HAL3	1593	0	0	0	9.000000e-02	
+1596	H12	SLES	1	14.8878	-18.7342	41.6675	HAL3	1593	0	0	0	9.000000e-02	
+1597	NA	SLES	1	35.2479	-13.4918	59.3361	NA	0	0	0	0	1.000000e+00	
+1598	S	SLES	1	33.0583	-15.5442	58.9267	SL	1599	1600	1601	1602	1.330000e+00	
+1599	OS1	SLES	1	32.8715	-14.57	57.838	OSL	1598	1603	0	0	-2.800000e-01	
+1600	OS2	SLES	1	32.9398	-14.5	59.9198	O2L	1598	0	0	0	-6.500000e-01	
+1601	OS3	SLES	1	34.4065	-15.8214	58.4873	O2L	1598	0	0	0	-6.500000e-01	
+1602	OS4	SLES	1	32.026	-16.5318	58.7826	O2L	1598	0	0	0	-6.500000e-01	
+1603	C2	SLES	1	31.9352	-14.5937	56.8361	CC32A	1599	1604	1605	1606	-1.100000e-01	
+1604	H2A	SLES	1	30.8972	-14.5647	57.2612	HCA2	1603	0	0	0	9.000000e-02	
+1605	H2B	SLES	1	32.0569	-15.507	56.1952	HCA2	1603	0	0	0	9.000000e-02	
+1606	C1	SLES	1	32.2639	-13.3025	56.0563	CC32A	1603	1607	1608	1609	-1.000000e-02	
+1607	H1B	SLES	1	32.1702	-12.4011	56.7159	HCA2	1606	0	0	0	9.000000e-02	
+1608	H1A	SLES	1	33.3028	-13.3392	55.6458	HCA2	1606	0	0	0	9.000000e-02	
+1609	O1	SLES	1	31.4949	-12.9794	54.9434	OC30A	1606	1610	0	0	-3.400000e-01	
+1610	C2	SLES	1	30.4316	-13.8472	54.5955	CC32A	1609	1611	1612	1613	-1.000000e-02	
+1611	H2A	SLES	1	29.6932	-13.9246	55.4442	HCA2	1610	0	0	0	9.000000e-02	
+1612	H2B	SLES	1	30.8055	-14.8709	54.3593	HCA2	1610	0	0	0	9.000000e-02	
+1613	C1	SLES	1	30.0372	-12.7886	53.5025	CC32A	1610	1614	1615	1616	-1.000000e-02	
+1614	H1B	SLES	1	29.0588	-12.6496	53.9811	HCA2	1613	0	0	0	9.000000e-02	
+1615	H1A	SLES	1	30.3292	-13.666	52.8189	HCA2	1613	0	0	0	9.000000e-02	
+1616	O1	SLES	1	29.6593	-12.2509	52.2615	OC30A	1613	1617	0	0	-3.400000e-01	
+1617	C1	SLES	1	28.4751	-12.7429	51.6504	CTL2	1616	1618	1619	1620	-1.800000e-01	
+1618	H11	SLES	1	27.5694	-12.8155	52.3149	HAL2	1617	0	0	0	9.000000e-02	
+1619	H12	SLES	1	28.6511	-13.7625	51.2238	HAL2	1617	0	0	0	9.000000e-02	
+1620	C2	SLES	1	28.3001	-11.6803	50.5664	CTL2	1617	1621	1622	1623	-1.800000e-01	
+1621	H21	SLES	1	28.0647	-10.6665	50.9707	HAL2	1620	0	0	0	9.000000e-02	
+1622	H22	SLES	1	29.1802	-11.6028	49.8824	HAL2	1620	0	0	0	9.000000e-02	
+1623	C3	SLES	1	27.1419	-12.1781	49.8003	CTL2	1620	1624	1625	1626	-1.800000e-01	
+1624	H31	SLES	1	26.3039	-12.232	50.5474	HAL2	1623	0	0	0	9.000000e-02	
+1625	H32	SLES	1	27.4523	-13.1958	49.4346	HAL2	1623	0	0	0	9.000000e-02	
+1626	C4	SLES	1	26.62	-11.4357	48.6131	CTL2	1623	1627	1628	1629	-1.800000e-01	
+1627	H41	SLES	1	26.2837	-10.4067	48.892	HAL2	1626	0	0	0	9.000000e-02	
+1628	H42	SLES	1	27.3968	-11.3411	47.8185	HAL2	1626	0	0	0	9.000000e-02	
+1629	C5	SLES	1	25.4721	-12.3882	48.2521	CTL2	1626	1630	1631	1632	-1.800000e-01	
+1630	H51	SLES	1	24.7653	-12.4983	49.1172	HAL2	1629	0	0	0	9.000000e-02	
+1631	H52	SLES	1	25.8651	-13.4204	48.0556	HAL2	1629	0	0	0	9.000000e-02	
+1632	C6	SLES	1	24.6492	-12.0325	47.0904	CTL2	1629	1633	1634	1635	-1.800000e-01	
+1633	H61	SLES	1	23.5884	-11.9882	47.4588	HAL2	1632	0	0	0	9.000000e-02	
+1634	H62	SLES	1	24.6912	-12.9128	46.3942	HAL2	1632	0	0	0	9.000000e-02	
+1635	C7	SLES	1	25.0171	-10.7415	46.3492	CTL2	1632	1636	1637	1638	-1.800000e-01	
+1636	H71	SLES	1	24.9167	-9.81888	46.9683	HAL2	1635	0	0	0	9.000000e-02	
+1637	H72	SLES	1	26.033	-10.7551	45.8904	HAL2	1635	0	0	0	9.000000e-02	
+1638	C8	SLES	1	23.9714	-10.7715	45.2941	CTL2	1635	1639	1640	1641	-1.800000e-01	
+1639	H81	SLES	1	22.9808	-10.7784	45.8296	HAL2	1638	0	0	0	9.000000e-02	
+1640	H82	SLES	1	24.1212	-11.7354	44.7293	HAL2	1638	0	0	0	9.000000e-02	
+1641	C9	SLES	1	23.8965	-9.68865	44.275	CTL2	1638	1642	1643	1644	-1.800000e-01	
+1642	H91	SLES	1	23.7242	-8.70655	44.7695	HAL2	1641	0	0	0	9.000000e-02	
+1643	H92	SLES	1	24.8425	-9.64544	43.6898	HAL2	1641	0	0	0	9.000000e-02	
+1644	C10	SLES	1	22.7013	-10.169	43.4544	CTL2	1641	1645	1646	1647	-1.800000e-01	
+1645	H10	SLES	1	21.7975	-10.2632	44.1151	HAL2	1644	0	0	0	9.000000e-02	
+1646	H10	SLES	1	22.9077	-11.1946	43.0435	HAL2	1644	0	0	0	9.000000e-02	
+1647	C11	SLES	1	22.3286	-9.29059	42.3046	CTL2	1644	1648	1649	1650	-1.800000e-01	
+1648	H11	SLES	1	22.1035	-8.28004	42.7183	HAL2	1647	0	0	0	9.000000e-02	
+1649	H11	SLES	1	23.2207	-9.2167	41.6404	HAL2	1647	0	0	0	9.000000e-02	
+1650	C12	SLES	1	21.1222	-9.89209	41.5783	CTL3	1647	1651	1652	1653	-2.700000e-01	
+1651	H12	SLES	1	20.2669	-9.18994	41.6175	HAL3	1650	0	0	0	9.000000e-02	
+1652	H12	SLES	1	21.3912	-10.1337	40.5316	HAL3	1650	0	0	0	9.000000e-02	
+1653	H12	SLES	1	20.7747	-10.8457	42.0466	HAL3	1650	0	0	0	9.000000e-02	
+1654	NA	SLES	1	49.3873	1.64418	47.3182	NA	0	0	0	0	1.000000e+00	
+1655	S	SLES	1	47.5064	-0.607557	48.0705	SL	1656	1657	1658	1659	1.330000e+00	
+1656	OS1	SLES	1	46.8673	0.0495181	46.9176	OSL	1655	1660	0	0	-2.800000e-01	
+1657	OS2	SLES	1	47.5268	0.637759	48.805	O2L	1655	0	0	0	-6.500000e-01	
+1658	OS3	SLES	1	48.694	-0.880562	47.2945	O2L	1655	0	0	0	-6.500000e-01	
+1659	OS4	SLES	1	46.6367	-1.67631	48.4746	O2L	1655	0	0	0	-6.500000e-01	
+1660	C2	SLES	1	45.6946	-0.293442	46.2944	CC32A	1656	1661	1662	1663	-1.100000e-01	
+1661	H2A	SLES	1	44.8331	-0.239842	47.0112	HCA2	1660	0	0	0	9.000000e-02	
+1662	H2B	SLES	1	45.7599	-1.32482	45.8568	HCA2	1660	0	0	0	9.000000e-02	
+1663	C1	SLES	1	45.5852	0.785828	45.1959	CC32A	1660	1664	1665	1666	-1.000000e-02	
+1664	H1B	SLES	1	45.5536	1.81251	45.6445	HCA2	1663	0	0	0	9.000000e-02	
+1665	H1A	SLES	1	46.453	0.728524	44.4939	HCA2	1663	0	0	0	9.000000e-02	
+1666	O1	SLES	1	44.4864	0.763312	44.3436	OC30A	1663	1667	0	0	-3.400000e-01	
+1667	C2	SLES	1	43.5104	-0.242648	44.5438	CC32A	1666	1668	1669	1670	-1.000000e-02	
+1668	H2A	SLES	1	43.071	-0.164001	45.5793	HCA2	1667	0	0	0	9.000000e-02	
+1669	H2B	SLES	1	43.9482	-1.26114	44.4233	HCA2	1667	0	0	0	9.000000e-02	
+1670	C1	SLES	1	42.6613	0.478817	43.4351	CC32A	1667	1671	1672	1673	-1.000000e-02	
+1671	H1B	SLES	1	41.8551	0.65649	44.159	HCA2	1670	0	0	0	9.000000e-02	
+1672	H1A	SLES	1	42.8697	-0.515444	42.8962	HCA2	1670	0	0	0	9.000000e-02	
+1673	O1	SLES	1	41.8627	0.661847	42.2945	OC30A	1670	1674	0	0	-3.400000e-01	
+1674	C1	SLES	1	40.6396	-0.0556061	42.2104	CTL2	1673	1675	1676	1677	-1.800000e-01	
+1675	H11	SLES	1	39.9878	-0.0306716	43.128	HAL2	1674	0	0	0	9.000000e-02	
+1676	H12	SLES	1	40.8345	-1.13244	41.9761	HAL2	1674	0	0	0	9.000000e-02	
+1677	C2	SLES	1	39.9998	0.688909	41.0394	CTL2	1674	1678	1679	1680	-1.800000e-01	
+1678	H21	SLES	1	39.7432	1.75006	41.2733	HAL2	1677	0	0	0	9.000000e-02	
+1679	H22	SLES	1	40.6209	0.661981	40.111	HAL2	1677	0	0	0	9.000000e-02	
+1680	C3	SLES	1	38.757	-0.0705721	40.805	CTL2	1677	1681	1682	1683	-1.800000e-01	
+1681	H31	SLES	1	38.1905	-0.00200562	41.7734	HAL2	1680	0	0	0	9.000000e-02	
+1682	H32	SLES	1	39.0964	-1.1202	40.5838	HAL2	1680	0	0	0	9.000000e-02	
+1683	C4	SLES	1	37.8074	0.312422	39.7167	CTL2	1680	1684	1685	1686	-1.800000e-01	
+1684	H41	SLES	1	37.4167	1.34952	39.8635	HAL2	1683	0	0	0	9.000000e-02	
+1685	H42	SLES	1	38.2962	0.266707	38.7153	HAL2	1683	0	0	0	9.000000e-02	
+1686	C5	SLES	1	36.7603	-0.785032	39.9497	CTL2	1683	1687	1688	1689	-1.800000e-01	
+1687	H51	SLES	1	36.3604	-0.731426	40.9972	HAL2	1686	0	0	0	9.000000e-02	
+1688	H52	SLES	1	37.229	-1.8004	39.8616	HAL2	1686	0	0	0	9.000000e-02	
+1689	C6	SLES	1	35.5914	-0.792326	39.0625	CTL2	1686	1690	1691	1692	-1.800000e-01	
+1690	H61	SLES	1	34.6896	-0.739757	39.7309	HAL2	1689	0	0	0	9.000000e-02	
+1691	H62	SLES	1	35.5605	-1.81162	38.592	HAL2	1689	0	0	0	9.000000e-02	
+1692	C7	SLES	1	35.5303	0.29928	37.9872	CTL2	1689	1693	1694	1695	-1.800000e-01	
+1693	H71	SLES	1	35.4774	1.33595	38.396	HAL2	1692	0	0	0	9.000000e-02	
+1694	H72	SLES	1	36.3589	0.250531	37.2431	HAL2	1692	0	0	0	9.000000e-02	
+1695	C8	SLES	1	34.2398	-0.0712677	37.351	CTL2	1692	1696	1697	1698	-1.800000e-01	
+1696	H81	SLES	1	33.4605	-0.0213796	38.1624	HAL2	1695	0	0	0	9.000000e-02	
+1697	H82	SLES	1	34.3614	-1.13052	36.9854	HAL2	1695	0	0	0	9.000000e-02	
+1698	C9	SLES	1	33.7105	0.716524	36.2038	CTL2	1695	1699	1700	1701	-1.800000e-01	
+1699	H91	SLES	1	33.5444	1.77424	36.5077	HAL2	1698	0	0	0	9.000000e-02	
+1700	H92	SLES	1	34.4277	0.685989	35.353	HAL2	1698	0	0	0	9.000000e-02	
+1701	C10	SLES	1	32.4142	-0.0423176	35.9272	CTL2	1698	1702	1703	1704	-1.800000e-01	
+1702	H10	SLES	1	31.7664	-0.0391775	36.8451	HAL2	1701	0	0	0	9.000000e-02	
+1703	H10	SLES	1	32.6433	-1.11881	35.6988	HAL2	1701	0	0	0	9.000000e-02	
+1704	C11	SLES	1	31.5962	0.492708	34.7971	CTL2	1701	1705	1706	1707	-1.800000e-01	
+1705	H11	SLES	1	31.3524	1.55386	35.0372	HAL2	1704	0	0	0	9.000000e-02	
+1706	H11	SLES	1	32.2349	0.468091	33.8839	HAL2	1704	0	0	0	9.000000e-02	
+1707	C12	SLES	1	30.3348	-0.360704	34.6368	CTL3	1704	1708	1709	1710	-2.700000e-01	
+1708	H12	SLES	1	29.4329	0.261463	34.7964	HAL3	1707	0	0	0	9.000000e-02	
+1709	H12	SLES	1	30.3208	-0.832578	33.6351	HAL3	1707	0	0	0	9.000000e-02	
+1710	H12	SLES	1	30.2855	-1.19245	35.3819	HAL3	1707	0	0	0	9.000000e-02	
+1711	NA	SLES	1	46.8651	16.4648	46.9638	NA	0	0	0	0	1.000000e+00	
+1712	S	SLES	1	45.2182	14.2439	48.2004	SL	1713	1714	1715	1716	1.330000e+00	
+1713	OS1	SLES	1	44.5702	14.5197	46.9069	OSL	1712	1717	0	0	-2.800000e-01	
+1714	OS2	SLES	1	45.0562	15.6219	48.6074	O2L	1712	0	0	0	-6.500000e-01	
+1715	OS3	SLES	1	46.469	13.9424	47.5433	O2L	1712	0	0	0	-6.500000e-01	
+1716	OS4	SLES	1	44.4569	13.204	48.8336	O2L	1712	0	0	0	-6.500000e-01	
+1717	C2	SLES	1	43.4796	13.8937	46.3592	CC32A	1713	1718	1719	1720	-1.100000e-01	
+1718	H2A	SLES	1	42.5806	14.0104	47.0204	HCA2	1717	0	0	0	9.000000e-02	
+1719	H2B	SLES	1	43.6863	12.8037	46.1894	HCA2	1717	0	0	0	9.000000e-02	
+1720	C1	SLES	1	43.3054	14.6548	45.0273	CC32A	1717	1721	1722	1723	-1.000000e-02	
+1721	H1B	SLES	1	43.1321	15.7471	45.2097	HCA2	1720	0	0	0	9.000000e-02	
+1722	H1A	SLES	1	44.2103	14.5389	44.3816	HCA2	1720	0	0	0	9.000000e-02	
+1723	O1	SLES	1	42.2636	14.2914	44.1808	OC30A	1720	1724	0	0	-3.400000e-01	
+1724	C2	SLES	1	41.4003	13.2496	44.5985	CC32A	1723	1725	1726	1727	-1.000000e-02	
+1725	H2A	SLES	1	40.9003	13.5197	45.5724	HCA2	1724	0	0	0	9.000000e-02	
+1726	H2B	SLES	1	41.9582	12.2947	44.7417	HCA2	1724	0	0	0	9.000000e-02	
+1727	C1	SLES	1	40.5342	13.5718	43.3269	CC32A	1724	1728	1729	1730	-1.000000e-02	
+1728	H1B	SLES	1	39.6755	13.8166	43.966	HCA2	1727	0	0	0	9.000000e-02	
+1729	H1A	SLES	1	40.884	12.5111	43.0533	HCA2	1727	0	0	0	9.000000e-02	
+1730	O1	SLES	1	39.7818	13.3743	42.1578	OC30A	1727	1731	0	0	-3.400000e-01	
+1731	C1	SLES	1	38.6555	12.5112	42.2233	CTL2	1730	1732	1733	1734	-1.800000e-01	
+1732	H11	SLES	1	37.9572	12.6747	43.091	HAL2	1731	0	0	0	9.000000e-02	
+1733	H12	SLES	1	38.9851	11.4425	42.2647	HAL2	1731	0	0	0	9.000000e-02	
+1734	C2	SLES	1	37.9977	12.8666	40.8906	CTL2	1731	1735	1736	1737	-1.800000e-01	
+1735	H21	SLES	1	37.6087	13.9125	40.8512	HAL2	1734	0	0	0	9.000000e-02	
+1736	H22	SLES	1	38.6664	12.6948	40.0122	HAL2	1734	0	0	0	9.000000e-02	
+1737	C3	SLES	1	36.8647	11.9244	40.8203	CTL2	1734	1738	1739	1740	-1.800000e-01	
+1738	H31	SLES	1	36.2433	12.1528	41.7286	HAL2	1737	0	0	0	9.000000e-02	
+1739	H32	SLES	1	37.3338	10.9031	40.8712	HAL2	1737	0	0	0	9.000000e-02	
+1740	C4	SLES	1	35.9367	11.9132	39.6492	CTL2	1737	1741	1742	1743	-1.800000e-01	
+1741	H41	SLES	1	35.4221	12.8982	39.528	HAL2	1740	0	0	0	9.000000e-02	
+1742	H42	SLES	1	36.4802	11.6892	38.7013	HAL2	1740	0	0	0	9.000000e-02	
+1743	C5	SLES	1	35.0118	10.7824	40.1193	CTL2	1740	1744	1745	1746	-1.800000e-01	
+1744	H51	SLES	1	34.5532	11.0361	41.1119	HAL2	1743	0	0	0	9.000000e-02	
+1745	H52	SLES	1	35.5982	9.84214	40.2939	HAL2	1743	0	0	0	9.000000e-02	
+1746	C6	SLES	1	33.9005	10.4165	39.2336	CTL2	1743	1747	1748	1749	-1.800000e-01	
+1747	H61	SLES	1	32.9642	10.5156	39.8471	HAL2	1746	0	0	0	9.000000e-02	
+1748	H62	SLES	1	34.0121	9.3183	39.0267	HAL2	1746	0	0	0	9.000000e-02	
+1749	C7	SLES	1	33.7716	11.2012	37.9224	CTL2	1746	1750	1751	1752	-1.800000e-01	
+1750	H71	SLES	1	33.5781	12.2908	38.0632	HAL2	1749	0	0	0	9.000000e-02	
+1751	H72	SLES	1	34.6388	11.0785	37.2327	HAL2	1749	0	0	0	9.000000e-02	
+1752	C8	SLES	1	32.568	10.5308	37.3661	CTL2	1749	1753	1754	1755	-1.800000e-01	
+1753	H81	SLES	1	31.746	10.6769	38.1218	HAL2	1752	0	0	0	9.000000e-02	
+1754	H82	SLES	1	32.8299	9.43835	37.2743	HAL2	1752	0	0	0	9.000000e-02	
+1755	C9	SLES	1	32.0135	10.9474	36.0486	CTL2	1752	1756	1757	1758	-1.800000e-01	
+1756	H91	SLES	1	31.711	12.018	36.0799	HAL2	1755	0	0	0	9.000000e-02	
+1757	H92	SLES	1	32.7738	10.8027	35.2484	HAL2	1755	0	0	0	9.000000e-02	
+1758	C10	SLES	1	30.8297	9.989	35.9358	CTL2	1755	1759	1760	1761	-1.800000e-01	
+1759	H10	SLES	1	30.1379	10.1321	36.8094	HAL2	1758	0	0	0	9.000000e-02	
+1760	H10	SLES	1	31.1929	8.92633	35.9838	HAL2	1758	0	0	0	9.000000e-02	
+1761	C11	SLES	1	30.0169	10.1304	34.6901	CTL2	1758	1762	1763	1764	-1.800000e-01	
+1762	H11	SLES	1	29.6404	11.1793	34.6568	HAL2	1761	0	0	0	9.000000e-02	
+1763	H11	SLES	1	30.702	9.96668	33.8262	HAL2	1761	0	0	0	9.000000e-02	
+1764	C12	SLES	1	28.8724	9.11335	34.7142	CTL3	1761	1765	1766	1767	-2.700000e-01	
+1765	H12	SLES	1	27.8977	9.63834	34.695	HAL3	1764	0	0	0	9.000000e-02	
+1766	H12	SLES	1	28.9662	8.41646	33.8586	HAL3	1764	0	0	0	9.000000e-02	
+1767	H12	SLES	1	28.8794	8.4857	35.6391	HAL3	1764	0	0	0	9.000000e-02	
+1768	NA	SLES	1	39.964	29.7702	46.7412	NA	0	0	0	0	1.000000e+00	
+1769	S	SLES	1	38.4233	27.6646	48.2796	SL	1770	1771	1772	1773	1.330000e+00	
+1770	OS1	SLES	1	37.9162	27.5714	46.8999	OSL	1769	1774	0	0	-2.800000e-01	
+1771	OS2	SLES	1	38.0648	29.0637	48.3469	O2L	1769	0	0	0	-6.500000e-01	
+1772	OS3	SLES	1	39.7715	27.3985	47.8337	O2L	1769	0	0	0	-6.500000e-01	
+1773	OS4	SLES	1	37.7048	26.6914	49.0533	O2L	1769	0	0	0	-6.500000e-01	
+1774	C2	SLES	1	36.9761	26.7048	46.4034	CC32A	1770	1775	1776	1777	-1.100000e-01	
+1775	H2A	SLES	1	35.9943	26.8393	46.9296	HCA2	1774	0	0	0	9.000000e-02	
+1776	H2B	SLES	1	37.3181	25.6408	46.5053	HCA2	1774	0	0	0	9.000000e-02	
+1777	C1	SLES	1	36.8891	27.1361	44.9235	CC32A	1774	1778	1779	1780	-1.000000e-02	
+1778	H1B	SLES	1	36.5782	28.2095	44.8366	HCA2	1777	0	0	0	9.000000e-02	
+1779	H1A	SLES	1	37.8748	27.0065	44.4127	HCA2	1777	0	0	0	9.000000e-02	
+1780	O1	SLES	1	36.0063	26.4668	44.0828	OC30A	1777	1781	0	0	-3.400000e-01	
+1781	C2	SLES	1	35.2144	25.4327	44.6381	CC32A	1780	1782	1783	1784	-1.000000e-02	
+1782	H2A	SLES	1	34.5705	25.8347	45.4719	HCA2	1781	0	0	0	9.000000e-02	
+1783	H2B	SLES	1	35.8492	24.6123	45.0474	HCA2	1781	0	0	0	9.000000e-02	
+1784	C1	SLES	1	34.4845	25.3603	43.2478	CC32A	1781	1785	1786	1787	-1.000000e-02	
+1785	H1B	SLES	1	33.5314	25.6194	43.7276	HCA2	1784	0	0	0	9.000000e-02	
+1786	H1A	SLES	1	34.9775	24.3214	43.2566	HCA2	1784	0	0	0	9.000000e-02	
+1787	O1	SLES	1	33.9097	24.8215	42.0854	OC30A	1784	1788	0	0	-3.400000e-01	
+1788	C1	SLES	1	32.8831	23.8507	42.2332	CTL2	1787	1789	1790	1791	-1.800000e-01	
+1789	H11	SLES	1	32.0684	24.1009	42.9687	HAL2	1788	0	0	0	9.000000e-02	
+1790	H12	SLES	1	33.3177	22.8684	42.5471	HAL2	1788	0	0	0	9.000000e-02	
+1791	C2	SLES	1	32.3627	23.8251	40.7967	CTL2	1788	1792	1793	1794	-1.800000e-01	
+1792	H21	SLES	1	31.8717	24.7779	40.484	HAL2	1791	0	0	0	9.000000e-02	
+1793	H22	SLES	1	33.1505	23.5607	40.0498	HAL2	1791	0	0	0	9.000000e-02	
+1794	C3	SLES	1	31.3551	22.7481	40.83	CTL2	1791	1795	1796	1797	-1.800000e-01	
+1795	H31	SLES	1	30.6041	23.0798	41.5977	HAL2	1794	0	0	0	9.000000e-02	
+1796	H32	SLES	1	31.921	21.832	41.1562	HAL2	1794	0	0	0	9.000000e-02	
+1797	C4	SLES	1	30.5873	22.366	39.6063	CTL2	1794	1798	1799	1800	-1.800000e-01	
+1798	H41	SLES	1	29.9892	23.226	39.2159	HAL2	1797	0	0	0	9.000000e-02	
+1799	H42	SLES	1	31.2659	22.0198	38.7917	HAL2	1797	0	0	0	9.000000e-02	
+1800	C5	SLES	1	29.7376	21.2486	40.2265	CTL2	1797	1801	1802	1803	-1.800000e-01	
+1801	H51	SLES	1	29.134	21.6443	41.0862	HAL2	1800	0	0	0	9.000000e-02	
+1802	H52	SLES	1	30.395	20.4528	40.6657	HAL2	1800	0	0	0	9.000000e-02	
+1803	C6	SLES	1	28.7914	20.5595	39.3415	CTL2	1800	1804	1805	1806	-1.800000e-01	
+1804	H61	SLES	1	27.7807	20.6618	39.8219	HAL2	1803	0	0	0	9.000000e-02	
+1805	H62	SLES	1	29.0451	19.467	39.4	HAL2	1803	0	0	0	9.000000e-02	
+1806	C7	SLES	1	28.744	21.0239	37.8809	CTL2	1803	1807	1808	1809	-1.800000e-01	
+1807	H71	SLES	1	28.4187	22.0832	37.7522	HAL2	1806	0	0	0	9.000000e-02	
+1808	H72	SLES	1	29.6987	20.8733	37.3253	HAL2	1806	0	0	0	9.000000e-02	
+1809	C8	SLES	1	27.6983	20.0976	37.3749	CTL2	1806	1810	1811	1812	-1.800000e-01	
+1810	H81	SLES	1	26.7774	20.2908	37.9936	HAL2	1809	0	0	0	9.000000e-02	
+1811	H82	SLES	1	28.0852	19.055	37.5584	HAL2	1809	0	0	0	9.000000e-02	
+1812	C9	SLES	1	27.2713	20.1481	35.9494	CTL2	1809	1813	1814	1815	-1.800000e-01	
+1813	H91	SLES	1	26.8542	21.1513	35.7082	HAL2	1812	0	0	0	9.000000e-02	
+1814	H92	SLES	1	28.1367	19.9387	35.2813	HAL2	1812	0	0	0	9.000000e-02	
+1815	C10	SLES	1	26.2206	19.0397	35.9403	CTL2	1812	1816	1817	1818	-1.800000e-01	
+1816	H10	SLES	1	25.4137	19.2722	36.6867	HAL2	1815	0	0	0	9.000000e-02	
+1817	H10	SLES	1	26.6868	18.069	36.2625	HAL2	1815	0	0	0	9.000000e-02	
+1818	C11	SLES	1	25.5594	18.8048	34.6211	CTL2	1815	1819	1820	1821	-1.800000e-01	
+1819	H11	SLES	1	25.0797	19.7635	34.315	HAL2	1818	0	0	0	9.000000e-02	
+1820	H11	SLES	1	26.3607	18.5534	33.8881	HAL2	1818	0	0	0	9.000000e-02	
+1821	C12	SLES	1	24.5367	17.6738	34.7618	CTL3	1818	1822	1823	1824	-2.700000e-01	
+1822	H12	SLES	1	23.5213	18.0492	34.5288	HAL3	1821	0	0	0	9.000000e-02	
+1823	H12	SLES	1	24.8108	16.8299	34.0991	HAL3	1821	0	0	0	9.000000e-02	
+1824	H12	SLES	1	24.4953	17.2633	35.8006	HAL3	1821	0	0	0	9.000000e-02	
+1825	NA	SLES	1	29.358	40.3289	46.6723	NA	0	0	0	0	1.000000e+00	
+1826	S	SLES	1	27.7881	38.3139	48.3002	SL	1827	1828	1829	1830	1.330000e+00	
+1827	OS1	SLES	1	27.5568	37.9291	46.8975	OSL	1826	1831	0	0	-2.800000e-01	
+1828	OS2	SLES	1	27.2794	39.6439	48.0489	O2L	1826	0	0	0	-6.500000e-01	
+1829	OS3	SLES	1	29.2157	38.1633	48.1372	O2L	1826	0	0	0	-6.500000e-01	
+1830	OS4	SLES	1	27.0448	37.3921	49.1123	O2L	1826	0	0	0	-6.500000e-01	
+1831	C2	SLES	1	26.82	36.8742	46.4226	CC32A	1827	1832	1833	1834	-1.100000e-01	
+1832	H2A	SLES	1	25.7494	36.9588	46.7476	HCA2	1831	0	0	0	9.000000e-02	
+1833	H2B	SLES	1	27.2465	35.8971	46.7735	HCA2	1831	0	0	0	9.000000e-02	
+1834	C1	SLES	1	26.963	37.0424	44.8946	CC32A	1831	1835	1836	1837	-1.000000e-02	
+1835	H1B	SLES	1	26.5632	38.0351	44.5616	HCA2	1834	0	0	0	9.000000e-02	
+1836	H1A	SLES	1	28.034	36.9655	44.5843	HCA2	1834	0	0	0	9.000000e-02	
+1837	O1	SLES	1	26.3251	36.1317	44.0592	OC30A	1834	1838	0	0	-3.400000e-01	
+1838	C2	SLES	1	25.5567	35.1047	44.6588	CC32A	1837	1839	1840	1841	-1.000000e-02	
+1839	H2A	SLES	1	24.7316	35.5467	45.2877	HCA2	1838	0	0	0	9.000000e-02	
+1840	H2B	SLES	1	26.1871	34.4555	45.3104	HCA2	1838	0	0	0	9.000000e-02	
+1841	C1	SLES	1	25.1073	34.7084	43.2056	CC32A	1838	1842	1843	1844	-1.000000e-02	
+1842	H1B	SLES	1	24.0603	34.911	43.4672	HCA2	1841	0	0	0	9.000000e-02	
+1843	H1A	SLES	1	25.6959	33.7612	43.4862	HCA2	1841	0	0	0	9.000000e-02	
+1844	O1	SLES	1	24.8162	33.9144	42.0845	OC30A	1841	1845	0	0	-3.400000e-01	
+1845	C1	SLES	1	23.887	32.8511	42.2392	CTL2	1844	1846	1847	1848	-1.800000e-01	
+1846	H11	SLES	1	22.929	33.1055	42.7729	HAL2	1845	0	0	0	9.000000e-02	
+1847	H12	SLES	1	24.3563	32.001	42.7956	HAL2	1845	0	0	0	9.000000e-02	
+1848	C2	SLES	1	23.646	32.5212	40.7668	CTL2	1845	1849	1850	1851	-1.800000e-01	
+1849	H21	SLES	1	23.1244	33.335	40.2079	HAL2	1848	0	0	0	9.000000e-02	
+1850	H22	SLES	1	24.5812	32.2474	40.2202	HAL2	1848	0	0	0	9.000000e-02	
+1851	C3	SLES	1	22.7675	31.338	40.8333	CTL2	1848	1852	1853	1854	-1.800000e-01	
+1852	H31	SLES	1	21.8574	31.6859	41.3936	HAL2	1851	0	0	0	9.000000e-02	
+1853	H32	SLES	1	23.3559	30.5724	41.4107	HAL2	1851	0	0	0	9.000000e-02	
+1854	C4	SLES	1	22.2827	30.661	39.5924	CTL2	1851	1855	1856	1857	-1.800000e-01	
+1855	H41	SLES	1	21.6805	31.3569	38.9577	HAL2	1854	0	0	0	9.000000e-02	
+1856	H42	SLES	1	23.1322	30.2814	38.9775	HAL2	1854	0	0	0	9.000000e-02	
+1857	C5	SLES	1	21.4545	29.5554	40.2609	CTL2	1854	1858	1859	1860	-1.800000e-01	
+1858	H51	SLES	1	20.6647	30.0008	40.9226	HAL2	1857	0	0	0	9.000000e-02	
+1859	H52	SLES	1	22.099	28.9382	40.9407	HAL2	1857	0	0	0	9.000000e-02	
+1860	C6	SLES	1	20.765	28.6096	39.3759	CTL2	1857	1861	1862	1863	-1.800000e-01	
+1861	H61	SLES	1	19.6779	28.6514	39.6575	HAL2	1860	0	0	0	9.000000e-02	
+1862	H62	SLES	1	21.1161	27.5857	39.6755	HAL2	1860	0	0	0	9.000000e-02	
+1863	C7	SLES	1	20.9396	28.8186	37.8668	CTL2	1860	1864	1865	1866	-1.800000e-01	
+1864	H71	SLES	1	20.5348	29.7889	37.4936	HAL2	1863	0	0	0	9.000000e-02	
+1865	H72	SLES	1	21.9908	28.7098	37.5119	HAL2	1863	0	0	0	9.000000e-02	
+1866	C8	SLES	1	20.1076	27.6895	37.3765	CTL2	1863	1867	1868	1869	-1.800000e-01	
+1867	H81	SLES	1	19.0733	27.8548	37.7902	HAL2	1866	0	0	0	9.000000e-02	
+1868	H82	SLES	1	20.5607	26.7528	37.8099	HAL2	1866	0	0	0	9.000000e-02	
+1869	C9	SLES	1	19.9479	27.4484	35.916	CTL2	1866	1870	1871	1872	-1.800000e-01	
+1870	H91	SLES	1	19.4801	28.3331	35.4291	HAL2	1869	0	0	0	9.000000e-02	
+1871	H92	SLES	1	20.9388	27.2517	35.4483	HAL2	1869	0	0	0	9.000000e-02	
+1872	C10	SLES	1	19.0384	26.2217	35.9401	CTL2	1869	1873	1874	1875	-1.800000e-01	
+1873	H10	SLES	1	18.0879	26.4617	36.4889	HAL2	1872	0	0	0	9.000000e-02	
+1874	H10	SLES	1	19.5359	25.3886	36.5075	HAL2	1872	0	0	0	9.000000e-02	
+1875	C11	SLES	1	18.6601	25.6875	34.597	CTL2	1872	1876	1877	1878	-1.800000e-01	
+1876	H11	SLES	1	18.1476	26.5096	34.0451	HAL2	1875	0	0	0	9.000000e-02	
+1877	H11	SLES	1	19.6046	25.4305	34.0637	HAL2	1875	0	0	0	9.000000e-02	
+1878	C12	SLES	1	17.7526	24.4669	34.7749	CTL3	1875	1879	1880	1881	-2.700000e-01	
+1879	H12	SLES	1	16.7641	24.6585	34.3142	HAL3	1878	0	0	0	9.000000e-02	
+1880	H12	SLES	1	18.2308	23.571	34.3331	HAL3	1878	0	0	0	9.000000e-02	
+1881	H12	SLES	1	17.5634	24.2297	35.8507	HAL3	1878	0	0	0	9.000000e-02	
+1882	NA	SLES	1	16.0421	47.1637	46.7639	NA	0	0	0	0	1.000000e+00	
+1883	S	SLES	1	14.3706	45.1287	48.2603	SL	1884	1885	1886	1887	1.330000e+00	
+1884	OS1	SLES	1	14.5047	44.5807	46.8998	OSL	1883	1888	0	0	-2.800000e-01	
+1885	OS2	SLES	1	13.7921	46.3485	47.7426	O2L	1883	0	0	0	-6.500000e-01	
+1886	OS3	SLES	1	15.8059	45.1528	48.4241	O2L	1883	0	0	0	-6.500000e-01	
+1887	OS4	SLES	1	13.5664	44.2009	49.0049	O2L	1883	0	0	0	-6.500000e-01	
+1888	C2	SLES	1	14.0118	43.3961	46.4151	CC32A	1884	1889	1890	1891	-1.100000e-01	
+1889	H2A	SLES	1	12.8927	43.37	46.4922	HCA2	1888	0	0	0	9.000000e-02	
+1890	H2B	SLES	1	14.4503	42.5233	46.9677	HCA2	1888	0	0	0	9.000000e-02	
+1891	C1	SLES	1	14.4773	43.4308	44.9434	CC32A	1888	1892	1893	1894	-1.000000e-02	
+1892	H1B	SLES	1	14.0589	44.3245	44.4117	HCA2	1891	0	0	0	9.000000e-02	
+1893	H1A	SLES	1	15.5926	43.4661	44.8796	HCA2	1891	0	0	0	9.000000e-02	
+1894	O1	SLES	1	14.146	42.3662	44.1121	OC30A	1891	1895	0	0	-3.400000e-01	
+1895	C2	SLES	1	13.3768	41.3106	44.6586	CC32A	1894	1896	1897	1898	-1.000000e-02	
+1896	H2A	SLES	1	12.3885	41.6992	45.0377	HCA2	1895	0	0	0	9.000000e-02	
+1897	H2B	SLES	1	13.9097	40.8176	45.5051	HCA2	1895	0	0	0	9.000000e-02	
+1898	C1	SLES	1	13.3124	40.7174	43.2043	CC32A	1895	1899	1900	1901	-1.000000e-02	
+1899	H1B	SLES	1	12.2179	40.8046	43.2103	HCA2	1898	0	0	0	9.000000e-02	
+1900	H1A	SLES	1	13.9205	39.8886	43.7195	HCA2	1898	0	0	0	9.000000e-02	
+1901	O1	SLES	1	13.3689	39.7857	42.1552	OC30A	1898	1902	0	0	-3.400000e-01	
+1902	C1	SLES	1	12.5484	38.6292	42.2408	CTL2	1901	1903	1904	1905	-1.800000e-01	
+1903	H11	SLES	1	11.473	38.806	42.523	HAL2	1902	0	0	0	9.000000e-02	
+1904	H12	SLES	1	12.9683	37.9075	42.9859	HAL2	1902	0	0	0	9.000000e-02	
+1905	C2	SLES	1	12.683	38.1274	40.8038	CTL2	1902	1906	1907	1908	-1.800000e-01	
+1906	H21	SLES	1	12.2169	38.8062	40.0497	HAL2	1905	0	0	0	9.000000e-02	
+1907	H22	SLES	1	13.7413	37.9272	40.5068	HAL2	1905	0	0	0	9.000000e-02	
+1908	C3	SLES	1	11.9443	36.8507	40.8297	CTL2	1905	1909	1910	1911	-1.800000e-01	
+1909	H31	SLES	1	10.8992	37.1286	41.1361	HAL2	1908	0	0	0	9.000000e-02	
+1910	H32	SLES	1	12.4658	36.2301	41.6099	HAL2	1908	0	0	0	9.000000e-02	
+1911	C4	SLES	1	11.8278	35.997	39.6088	CTL2	1908	1912	1913	1914	-1.800000e-01	
+1912	H41	SLES	1	11.3134	36.5414	38.7789	HAL2	1911	0	0	0	9.000000e-02	
+1913	H42	SLES	1	12.8299	35.6745	39.2405	HAL2	1911	0	0	0	9.000000e-02	
+1914	C5	SLES	1	10.9935	34.8627	40.2191	CTL2	1911	1915	1916	1917	-1.800000e-01	
+1915	H51	SLES	1	10.0316	35.2626	40.6371	HAL2	1914	0	0	0	9.000000e-02	
+1916	H52	SLES	1	11.5302	34.4059	41.0918	HAL2	1914	0	0	0	9.000000e-02	
+1917	C6	SLES	1	10.6273	33.7517	39.3332	CTL2	1914	1918	1919	1920	-1.800000e-01	
+1918	H61	SLES	1	9.50658	33.6769	39.3702	HAL2	1917	0	0	0	9.000000e-02	
+1919	H62	SLES	1	11.0094	32.8177	39.826	HAL2	1917	0	0	0	9.000000e-02	
+1920	C7	SLES	1	11.1147	33.8327	37.8815	CTL2	1917	1921	1922	1923	-1.800000e-01	
+1921	H71	SLES	1	10.703	34.6996	37.3126	HAL2	1920	0	0	0	9.000000e-02	
+1922	H72	SLES	1	12.2243	33.8295	37.7743	HAL2	1920	0	0	0	9.000000e-02	
+1923	C8	SLES	1	10.541	32.5608	37.3709	CTL2	1920	1924	1925	1926	-1.800000e-01	
+1924	H81	SLES	1	9.42846	32.6278	37.5317	HAL2	1923	0	0	0	9.000000e-02	
+1925	H82	SLES	1	10.9823	31.7394	38.0041	HAL2	1923	0	0	0	9.000000e-02	
+1926	C9	SLES	1	10.7422	32.1584	35.9516	CTL2	1923	1927	1928	1929	-1.800000e-01	
+1927	H91	SLES	1	10.3042	32.9214	35.2698	HAL2	1926	0	0	0	9.000000e-02	
+1928	H92	SLES	1	11.8283	32.0494	35.7332	HAL2	1926	0	0	0	9.000000e-02	
+1929	C10	SLES	1	9.98772	30.8306	35.9352	CTL2	1926	1930	1931	1932	-1.800000e-01	
+1930	H10	SLES	1	8.9177	30.9956	36.2354	HAL2	1929	0	0	0	9.000000e-02	
+1931	H10	SLES	1	10.4306	30.1304	36.6949	HAL2	1929	0	0	0	9.000000e-02	
+1932	C11	SLES	1	9.98206	30.1217	34.62	CTL2	1929	1933	1934	1935	-1.800000e-01	
+1933	H11	SLES	1	9.52232	30.8107	33.8736	HAL2	1932	0	0	0	9.000000e-02	
+1934	H11	SLES	1	11.0445	29.9407	34.3357	HAL2	1932	0	0	0	9.000000e-02	
+1935	C12	SLES	1	9.19418	28.8153	34.7524	CTL3	1932	1936	1937	1938	-2.700000e-01	
+1936	H12	SLES	1	8.3206	28.8284	34.0721	HAL3	1935	0	0	0	9.000000e-02	
+1937	H12	SLES	1	9.85308	27.9515	34.5377	HAL3	1935	0	0	0	9.000000e-02	
+1938	H12	SLES	1	8.79347	28.6621	35.7845	HAL3	1935	0	0	0	9.000000e-02	
+1939	NA	SLES	1	1.2519	49.6261	47.007	NA	0	0	0	0	1.000000e+00	
+1940	S	SLES	1	-0.48998	47.4348	48.1638	SL	1941	1942	1943	1944	1.330000e+00	
+1941	OS1	SLES	1	0.0356554	46.8758	46.9066	OSL	1940	1945	0	0	-2.800000e-01	
+1942	OS2	SLES	1	-1.06018	48.5605	47.4579	O2L	1940	0	0	0	-6.500000e-01	
+1943	OS3	SLES	1	0.848698	47.6413	48.6664	O2L	1940	0	0	0	-6.500000e-01	
+1944	OS4	SLES	1	-1.34	46.4319	48.7414	O2L	1940	0	0	0	-6.500000e-01	
+1945	C2	SLES	1	-0.183811	45.6279	46.3814	CC32A	1941	1946	1947	1948	-1.100000e-01	
+1946	H2A	SLES	1	-1.27696	45.4645	46.1884	HCA2	1945	0	0	0	9.000000e-02	
+1947	H2B	SLES	1	0.203164	44.8298	47.069	HCA2	1945	0	0	0	9.000000e-02	
+1948	C1	SLES	1	0.621073	45.6855	45.0652	CC32A	1945	1949	1950	1951	-1.000000e-02	
+1949	H1B	SLES	1	0.245908	46.5072	44.4016	HCA2	1948	0	0	0	9.000000e-02	
+1950	H1A	SLES	1	1.7063	45.8578	45.2696	HCA2	1948	0	0	0	9.000000e-02	
+1951	O1	SLES	1	0.6284	44.5686	44.2365	OC30A	1948	1952	0	0	-3.400000e-01	
+1952	C2	SLES	1	-0.124691	43.4385	44.6374	CC32A	1951	1953	1954	1955	-1.000000e-02	
+1953	H2A	SLES	1	-1.21367	43.71	44.7466	HCA2	1952	0	0	0	9.000000e-02	
+1954	H2B	SLES	1	0.23748	43.0359	45.6122	HCA2	1952	0	0	0	9.000000e-02	
+1955	C1	SLES	1	0.238069	42.8078	43.2441	CC32A	1952	1956	1957	1958	-1.000000e-02	
+1956	H1B	SLES	1	-0.827066	42.7582	42.982	HCA2	1955	0	0	0	9.000000e-02	
+1957	H1A	SLES	1	0.792486	42.0735	43.9338	HCA2	1955	0	0	0	9.000000e-02	
+1958	O1	SLES	1	0.656792	41.8658	42.2905	OC30A	1955	1959	0	0	-3.400000e-01	
+1959	C1	SLES	1	-0.0211082	40.6186	42.2378	CTL2	1958	1960	1961	1962	-1.800000e-01	
+1960	H11	SLES	1	-1.1458	40.6666	42.2433	HAL2	1959	0	0	0	9.000000e-02	
+1961	H12	SLES	1	0.28348	39.9725	43.0994	HAL2	1959	0	0	0	9.000000e-02	
+1962	C2	SLES	1	0.518503	40.1036	40.9042	CTL2	1959	1963	1964	1965	-1.800000e-01	
+1963	H21	SLES	1	0.176663	40.701	40.0251	HAL2	1962	0	0	0	9.000000e-02	
+1964	H22	SLES	1	1.63312	40.0297	40.8815	HAL2	1962	0	0	0	9.000000e-02	
+1965	C3	SLES	1	-0.0521241	38.7458	40.8197	CTL2	1962	1966	1967	1968	-1.800000e-01	
+1966	H31	SLES	1	-1.16526	38.8986	40.8505	HAL2	1965	0	0	0	9.000000e-02	
+1967	H32	SLES	1	0.329941	38.2136	41.7343	HAL2	1965	0	0	0	9.000000e-02	
+1968	C4	SLES	1	0.233177	37.8556	39.6538	CTL2	1965	1969	1970	1971	-1.800000e-01	
+1969	H41	SLES	1	-0.121143	38.312	38.6968	HAL2	1968	0	0	0	9.000000e-02	
+1970	H42	SLES	1	1.32523	37.6518	39.5551	HAL2	1968	0	0	0	9.000000e-02	
+1971	C5	SLES	1	-0.589096	36.641	40.1051	CTL2	1968	1972	1973	1974	-1.800000e-01	
+1972	H51	SLES	1	-1.66356	36.9278	40.2577	HAL2	1971	0	0	0	9.000000e-02	
+1973	H52	SLES	1	-0.233893	36.2753	41.1044	HAL2	1971	0	0	0	9.000000e-02	
+1974	C6	SLES	1	-0.596769	35.4724	39.2176	CTL2	1971	1975	1976	1977	-1.800000e-01	
+1975	H61	SLES	1	-1.67606	35.2596	38.9881	HAL2	1974	0	0	0	9.000000e-02	
+1976	H62	SLES	1	-0.242321	34.6051	39.837	HAL2	1974	0	0	0	9.000000e-02	
+1977	C7	SLES	1	0.219079	35.5791	37.9236	CTL2	1974	1978	1979	1980	-1.800000e-01	
+1978	H71	SLES	1	-0.137471	36.3743	37.2271	HAL2	1977	0	0	0	9.000000e-02	
+1979	H72	SLES	1	1.31388	35.7116	38.0867	HAL2	1977	0	0	0	9.000000e-02	
+1980	C8	SLES	1	-0.0617829	34.234	37.3585	CTL2	1977	1981	1982	1983	-1.800000e-01	
+1981	H81	SLES	1	-1.1799	34.1657	37.2432	HAL2	1980	0	0	0	9.000000e-02	
+1982	H82	SLES	1	0.302254	33.4891	38.1221	HAL2	1980	0	0	0	9.000000e-02	
+1983	C9	SLES	1	0.526095	33.8264	36.0527	CTL2	1980	1984	1985	1986	-1.800000e-01	
+1984	H91	SLES	1	0.183926	34.5125	35.246	HAL2	1983	0	0	0	9.000000e-02	
+1985	H92	SLES	1	1.63769	33.8483	36.1081	HAL2	1983	0	0	0	9.000000e-02	
+1986	C10	SLES	1	-0.0435056	32.415	35.9262	CTL2	1983	1987	1988	1989	-1.800000e-01	
+1987	H10	SLES	1	-1.1661	32.4525	35.951	HAL2	1986	0	0	0	9.000000e-02	
+1988	H10	SLES	1	0.277096	31.7935	36.8063	HAL2	1986	0	0	0	9.000000e-02	
+1989	C11	SLES	1	0.355008	31.68	34.6879	CTL2	1986	1990	1991	1992	-1.800000e-01	
+1990	H11	SLES	1	0.0162057	32.2885	33.8173	HAL2	1989	0	0	0	9.000000e-02	
+1991	H11	SLES	1	1.46831	31.626	34.6775	HAL2	1989	0	0	0	9.000000e-02	
+1992	C12	SLES	1	-0.285688	30.2892	34.6964	CTL3	1989	1993	1994	1995	-2.700000e-01	
+1993	H12	SLES	1	-0.961353	30.1773	33.8263	HAL3	1992	0	0	0	9.000000e-02	
+1994	H12	SLES	1	0.500563	29.5093	34.6927	HAL3	1992	0	0	0	9.000000e-02	
+1995	H12	SLES	1	-0.906853	30.1116	35.6085	HAL3	1992	0	0	0	9.000000e-02	
+1996	NA	SLES	1	-13.6318	47.4516	47.3778	NA	0	0	0	0	1.000000e+00	
+1997	S	SLES	1	-15.314	45.016	48.0201	SL	1998	1999	2000	2001	1.330000e+00	
+1998	OS1	SLES	1	-14.4361	44.5889	46.9173	OSL	1997	2002	0	0	-2.800000e-01	
+1999	OS2	SLES	1	-15.8333	46.1047	47.2227	O2L	1997	0	0	0	-6.500000e-01	
+2000	OS3	SLES	1	-14.1719	45.348	48.8402	O2L	1997	0	0	0	-6.500000e-01	
+2001	OS4	SLES	1	-16.1463	43.8928	48.3478	O2L	1997	0	0	0	-6.500000e-01	
+2002	C2	SLES	1	-14.3657	43.3539	46.3249	CC32A	1998	2003	2004	2005	-1.100000e-01	
+2003	H2A	SLES	1	-15.3512	43.0763	45.8661	HCA2	2002	0	0	0	9.000000e-02	
+2004	H2B	SLES	1	-14.0591	42.57	47.0674	HCA2	2002	0	0	0	9.000000e-02	
+2005	C1	SLES	1	-13.2815	43.5736	45.248	CC32A	2002	2006	2007	2008	-1.000000e-02	
+2006	H1B	SLES	1	-13.5854	44.381	44.5323	HCA2	2005	0	0	0	9.000000e-02	
+2007	H1A	SLES	1	-12.3075	43.8585	45.7162	HCA2	2005	0	0	0	9.000000e-02	
+2008	O1	SLES	1	-12.9362	42.5108	44.4202	OC30A	2005	2009	0	0	-3.400000e-01	
+2009	C2	SLES	1	-13.6168	41.2819	44.5974	CC32A	2008	2010	2011	2012	-1.000000e-02	
+2010	H2A	SLES	1	-14.7252	41.4201	44.4426	HCA2	2009	0	0	0	9.000000e-02	
+2011	H2B	SLES	1	-13.4525	40.8722	45.6215	HCA2	2009	0	0	0	9.000000e-02	
+2012	C1	SLES	1	-12.854	40.7722	43.321	CC32A	2009	2013	2014	2015	-1.000000e-02	
+2013	H1B	SLES	1	-13.8102	40.6144	42.8048	HCA2	2012	0	0	0	9.000000e-02	
+2014	H1A	SLES	1	-12.3948	40.0708	44.1081	HCA2	2012	0	0	0	9.000000e-02	
+2015	O1	SLES	1	-12.1044	39.9367	42.4772	OC30A	2012	2016	0	0	-3.400000e-01	
+2016	C1	SLES	1	-12.589	38.6244	42.2305	CTL2	2015	2017	2018	2019	-1.800000e-01	
+2017	H11	SLES	1	-13.679	38.5425	41.9612	HAL2	2016	0	0	0	9.000000e-02	
+2018	H12	SLES	1	-12.4225	37.9727	43.1249	HAL2	2016	0	0	0	9.000000e-02	
+2019	C2	SLES	1	-11.6847	38.2466	41.0581	CTL2	2016	2020	2021	2022	-1.800000e-01	
+2020	H21	SLES	1	-11.8768	38.8468	40.1364	HAL2	2019	0	0	0	9.000000e-02	
+2021	H22	SLES	1	-10.5971	38.3028	41.3076	HAL2	2019	0	0	0	9.000000e-02	
+2022	C3	SLES	1	-12.0447	36.8387	40.8041	CTL2	2019	2023	2024	2025	-1.800000e-01	
+2023	H31	SLES	1	-13.1427	36.8607	40.5647	HAL2	2022	0	0	0	9.000000e-02	
+2024	H32	SLES	1	-11.8306	36.306	41.7717	HAL2	2022	0	0	0	9.000000e-02	
+2025	C4	SLES	1	-11.3789	36.0506	39.7231	CTL2	2022	2026	2027	2028	-1.800000e-01	
+2026	H41	SLES	1	-11.5466	36.5136	38.7195	HAL2	2025	0	0	0	9.000000e-02	
+2027	H42	SLES	1	-10.2785	35.9793	39.8903	HAL2	2025	0	0	0	9.000000e-02	
+2028	C5	SLES	1	-12.1277	34.7272	39.9302	CTL2	2025	2029	2030	2031	-1.800000e-01	
+2029	H51	SLES	1	-13.2344	34.8801	39.8214	HAL2	2028	0	0	0	9.000000e-02	
+2030	H52	SLES	1	-11.9805	34.3521	40.9771	HAL2	2028	0	0	0	9.000000e-02	
+2031	C6	SLES	1	-11.7762	33.6144	39.0406	CTL2	2028	2032	2033	2034	-1.800000e-01	
+2032	H61	SLES	1	-12.7335	33.2914	38.5484	HAL2	2031	0	0	0	9.000000e-02	
+2033	H62	SLES	1	-11.4759	32.7619	39.7072	HAL2	2031	0	0	0	9.000000e-02	
+2034	C7	SLES	1	-10.6929	33.883	37.9889	CTL2	2031	2035	2036	2037	-1.800000e-01	
+2035	H71	SLES	1	-10.9677	34.6679	37.2452	HAL2	2034	0	0	0	9.000000e-02	
+2036	H72	SLES	1	-9.69476	34.1316	38.4185	HAL2	2034	0	0	0	9.000000e-02	
+2037	C8	SLES	1	-10.66	32.5466	37.3406	CTL2	2034	2038	2039	2040	-1.800000e-01	
+2038	H81	SLES	1	-11.7001	32.3564	36.9531	HAL2	2037	0	0	0	9.000000e-02	
+2039	H82	SLES	1	-10.4004	31.8089	38.1523	HAL2	2037	0	0	0	9.000000e-02	
+2040	C9	SLES	1	-9.72931	32.2794	36.2095	CTL2	2037	2041	2042	2043	-1.800000e-01	
+2041	H91	SLES	1	-9.95013	32.9637	35.36	HAL2	2040	0	0	0	9.000000e-02	
+2042	H92	SLES	1	-8.67528	32.426	36.5362	HAL2	2040	0	0	0	9.000000e-02	
+2043	C10	SLES	1	-10.0715	30.8206	35.9139	CTL2	2040	2044	2045	2046	-1.800000e-01	
+2044	H10	SLES	1	-11.1628	30.7274	35.6636	HAL2	2043	0	0	0	9.000000e-02	
+2045	H10	SLES	1	-9.8971	30.1942	36.8307	HAL2	2043	0	0	0	9.000000e-02	
+2046	C11	SLES	1	-9.29857	30.2034	34.794	CTL2	2043	2047	2048	2049	-1.800000e-01	
+2047	H11	SLES	1	-9.49112	30.8144	33.8816	HAL2	2046	0	0	0	9.000000e-02	
+2048	H11	SLES	1	-8.21763	30.2784	35.0556	HAL2	2046	0	0	0	9.000000e-02	
+2049	C12	SLES	1	-9.74421	28.7496	34.6123	CTL3	2046	2050	2051	2052	-2.700000e-01	
+2050	H12	SLES	1	-10.1715	28.6073	33.6007	HAL3	2049	0	0	0	9.000000e-02	
+2051	H12	SLES	1	-8.88936	28.0666	34.7831	HAL3	2049	0	0	0	9.000000e-02	
+2052	H12	SLES	1	-10.5394	28.4535	35.3399	HAL3	2049	0	0	0	9.000000e-02	
+2053	NA	SLES	1	-27.1926	40.7947	47.8399	NA	0	0	0	0	1.000000e+00	
+2054	S	SLES	1	-28.6356	38.1316	47.8432	SL	2055	2056	2057	2058	1.330000e+00	
+2055	OS1	SLES	1	-27.4951	37.9424	46.9307	OSL	2054	2059	0	0	-2.800000e-01	
+2056	OS2	SLES	1	-29.1132	39.2494	47.0601	O2L	2054	0	0	0	-6.500000e-01	
+2057	OS3	SLES	1	-27.7478	38.4791	48.9287	O2L	2054	0	0	0	-6.500000e-01	
+2058	OS4	SLES	1	-29.3626	36.8935	47.8626	O2L	2054	0	0	0	-6.500000e-01	
+2059	C2	SLES	1	-27.138	36.8058	46.2512	CC32A	2055	2060	2061	2062	-1.100000e-01	
+2060	H2A	SLES	1	-27.9581	36.4836	45.5566	HCA2	2059	0	0	0	9.000000e-02	
+2061	H2B	SLES	1	-26.8951	35.9727	46.963	HCA2	2059	0	0	0	9.000000e-02	
+2062	C1	SLES	1	-25.8887	37.2734	45.4739	CC32A	2059	2063	2064	2065	-1.000000e-02	
+2063	H1B	SLES	1	-26.1378	38.1266	44.7909	HCA2	2062	0	0	0	9.000000e-02	
+2064	H1A	SLES	1	-25.0827	37.6004	46.1757	HCA2	2062	0	0	0	9.000000e-02	
+2065	O1	SLES	1	-25.2382	36.3656	44.6452	OC30A	2062	2066	0	0	-3.400000e-01	
+2066	C2	SLES	1	-25.7723	35.0583	44.5425	CC32A	2065	2067	2068	2069	-1.000000e-02	
+2067	H2A	SLES	1	-26.8309	35.0951	44.1557	HCA2	2066	0	0	0	9.000000e-02	
+2068	H2B	SLES	1	-25.7764	34.5439	45.5319	HCA2	2066	0	0	0	9.000000e-02	
+2069	C1	SLES	1	-24.6955	34.7969	43.4276	CC32A	2066	2070	2071	2072	-1.000000e-02	
+2070	H1B	SLES	1	-25.4909	34.6033	42.6958	HCA2	2069	0	0	0	9.000000e-02	
+2071	H1A	SLES	1	-24.3252	34.056	44.2253	HCA2	2069	0	0	0	9.000000e-02	
+2072	O1	SLES	1	-23.6801	34.1587	42.6971	OC30A	2069	2073	0	0	-3.400000e-01	
+2073	C1	SLES	1	-23.9235	32.8432	42.2195	CTL2	2072	2074	2075	2076	-1.800000e-01	
+2074	H11	SLES	1	-24.9109	32.6791	41.7043	HAL2	2073	0	0	0	9.000000e-02	
+2075	H12	SLES	1	-23.866	32.1064	43.06	HAL2	2073	0	0	0	9.000000e-02	
+2076	C2	SLES	1	-22.7492	32.7141	41.2504	CTL2	2073	2077	2078	2079	-1.800000e-01	
+2077	H21	SLES	1	-22.8189	33.4007	40.3726	HAL2	2076	0	0	0	9.000000e-02	
+2078	H22	SLES	1	-21.7565	32.855	41.7434	HAL2	2076	0	0	0	9.000000e-02	
+2079	C3	SLES	1	-22.8577	31.3186	40.7847	CTL2	2076	2080	2081	2082	-1.800000e-01	
+2080	H31	SLES	1	-23.8729	31.2523	40.3068	HAL2	2079	0	0	0	9.000000e-02	
+2081	H32	SLES	1	-22.7853	30.6952	41.7184	HAL2	2079	0	0	0	9.000000e-02	
+2082	C4	SLES	1	-21.8794	30.7478	39.8099	CTL2	2079	2083	2084	2085	-1.800000e-01	
+2083	H41	SLES	1	-21.89	31.3118	38.8448	HAL2	2082	0	0	0	9.000000e-02	
+2084	H42	SLES	1	-20.84	30.7746	40.2135	HAL2	2082	0	0	0	9.000000e-02	
+2085	C5	SLES	1	-22.4734	29.3362	39.7115	CTL2	2082	2086	2087	2088	-1.800000e-01	
+2086	H51	SLES	1	-23.5421	29.3819	39.3711	HAL2	2085	0	0	0	9.000000e-02	
+2087	H52	SLES	1	-22.5036	28.8512	40.7225	HAL2	2085	0	0	0	9.000000e-02	
+2088	C6	SLES	1	-21.7972	28.3875	38.8193	CTL2	2085	2089	2090	2091	-1.800000e-01	
+2089	H61	SLES	1	-22.5769	28.0278	38.0944	HAL2	2088	0	0	0	9.000000e-02	
+2090	H62	SLES	1	-21.5352	27.4956	39.4495	HAL2	2088	0	0	0	9.000000e-02	
+2091	C7	SLES	1	-20.5607	28.9001	38.0711	CTL2	2088	2092	2093	2094	-1.800000e-01	
+2092	H71	SLES	1	-20.7726	29.7378	37.3654	HAL2	2091	0	0	0	9.000000e-02	
+2093	H72	SLES	1	-19.7182	29.1987	38.7373	HAL2	2091	0	0	0	9.000000e-02	
+2094	C8	SLES	1	-20.2144	27.6665	37.3189	CTL2	2091	2095	2096	2097	-1.800000e-01	
+2095	H81	SLES	1	-21.1142	27.4158	36.6898	HAL2	2094	0	0	0	9.000000e-02	
+2096	H82	SLES	1	-20.0379	26.8653	38.0918	HAL2	2094	0	0	0	9.000000e-02	
+2097	C9	SLES	1	-19.038	27.6442	36.4066	CTL2	2094	2098	2099	2100	-1.800000e-01	
+2098	H91	SLES	1	-19.1619	28.4016	35.6006	HAL2	2097	0	0	0	9.000000e-02	
+2099	H92	SLES	1	-18.1061	27.861	36.9757	HAL2	2097	0	0	0	9.000000e-02	
+2100	C10	SLES	1	-19.1137	26.2055	35.8995	CTL2	2097	2101	2102	2103	-1.800000e-01	
+2101	H10	SLES	1	-20.1049	26.0278	35.4013	HAL2	2100	0	0	0	9.000000e-02	
+2102	H10	SLES	1	-19.0566	25.4917	36.7659	HAL2	2100	0	0	0	9.000000e-02	
+2103	C11	SLES	1	-18.046	25.8196	34.9281	CTL2	2100	2104	2105	2106	-1.800000e-01	
+2104	H11	SLES	1	-18.1196	26.5157	34.0602	HAL2	2103	0	0	0	9.000000e-02	
+2105	H11	SLES	1	-17.0649	25.9768	35.4331	HAL2	2103	0	0	0	9.000000e-02	
+2106	C12	SLES	1	-18.2468	24.3606	34.5085	CTL3	2103	2107	2108	2109	-2.700000e-01	
+2107	H12	SLES	1	-18.427	24.3008	33.4176	HAL3	2106	0	0	0	9.000000e-02	
+2108	H12	SLES	1	-17.365	23.7573	34.8	HAL3	2106	0	0	0	9.000000e-02	
+2109	H12	SLES	1	-19.132	23.8923	35.005	HAL3	2106	0	0	0	9.000000e-02	
+2110	NA	SLES	1	-38.1014	30.236	48.3482	NA	0	0	0	0	1.000000e+00	
+2111	S	SLES	1	-39.1523	27.4823	47.6506	SL	2112	2113	2114	2115	1.330000e+00	
+2112	OS1	SLES	1	-37.8632	27.5846	46.9457	OSL	2111	2116	0	0	-2.800000e-01	
+2113	OS2	SLES	1	-39.6422	28.6692	46.986	O2L	2111	0	0	0	-6.500000e-01	
+2114	OS3	SLES	1	-38.5087	27.7143	48.9231	O2L	2111	0	0	0	-6.500000e-01	
+2115	OS4	SLES	1	-39.6986	26.1928	47.3332	O2L	2111	0	0	0	-6.500000e-01	
+2116	C2	SLES	1	-37.2496	26.6364	46.1675	CC32A	2112	2117	2118	2119	-1.100000e-01	
+2117	H2A	SLES	1	-37.8942	26.3642	45.2904	HCA2	2116	0	0	0	9.000000e-02	
+2118	H2B	SLES	1	-37.0158	25.7164	46.7661	HCA2	2116	0	0	0	9.000000e-02	
+2119	C1	SLES	1	-35.9651	27.3672	45.7208	CC32A	2116	2120	2121	2122	-1.000000e-02	
+2120	H1B	SLES	1	-36.2123	28.301	45.1522	HCA2	2119	0	0	0	9.000000e-02	
+2121	H1A	SLES	1	-35.336	27.6414	46.6031	HCA2	2119	0	0	0	9.000000e-02	
+2122	O1	SLES	1	-35.0713	26.7007	44.8895	OC30A	2119	2123	0	0	-3.400000e-01	
+2123	C2	SLES	1	-35.3999	25.3863	44.478	CC32A	2122	2124	2125	2126	-1.000000e-02	
+2124	H2A	SLES	1	-36.3763	25.3831	43.9139	HCA2	2123	0	0	0	9.000000e-02	
+2125	H2B	SLES	1	-35.4959	24.7006	45.3522	HCA2	2123	0	0	0	9.000000e-02	
+2126	C1	SLES	1	-34.1302	25.4489	43.5534	CC32A	2123	2127	2128	2129	-1.000000e-02	
+2127	H1B	SLES	1	-34.7619	25.3116	42.6659	HCA2	2126	0	0	0	9.000000e-02	
+2128	H1A	SLES	1	-33.7984	24.6163	44.2739	HCA2	2126	0	0	0	9.000000e-02	
+2129	O1	SLES	1	-32.9324	25.0659	42.9285	OC30A	2126	2130	0	0	-3.400000e-01	
+2130	C1	SLES	1	-32.9145	23.8429	42.2061	CTL2	2129	2131	2132	2133	-1.800000e-01	
+2131	H11	SLES	1	-33.7732	23.6745	41.4978	HAL2	2130	0	0	0	9.000000e-02	
+2132	H12	SLES	1	-32.896	22.9738	42.911	HAL2	2130	0	0	0	9.000000e-02	
+2133	C2	SLES	1	-31.5913	24.018	41.4623	CTL2	2130	2134	2135	2136	-1.800000e-01	
+2134	H21	SLES	1	-31.6089	24.8436	40.7108	HAL2	2133	0	0	0	9.000000e-02	
+2135	H22	SLES	1	-30.7206	24.1684	42.1462	HAL2	2133	0	0	0	9.000000e-02	
+2136	C3	SLES	1	-31.4327	22.7287	40.7631	CTL2	2133	2137	2138	2139	-1.800000e-01	
+2137	H31	SLES	1	-32.3379	22.6462	40.1019	HAL2	2136	0	0	0	9.000000e-02	
+2138	H32	SLES	1	-31.4301	21.9548	41.5797	HAL2	2136	0	0	0	9.000000e-02	
+2139	C4	SLES	1	-30.2404	22.4527	39.9057	CTL2	2136	2140	2141	2142	-1.800000e-01	
+2140	H41	SLES	1	-30.1695	23.1809	39.0604	HAL2	2139	0	0	0	9.000000e-02	
+2141	H42	SLES	1	-29.2941	22.5129	40.4929	HAL2	2139	0	0	0	9.000000e-02	
+2142	C5	SLES	1	-30.6141	21.0294	39.4703	CTL2	2139	2143	2144	2145	-1.800000e-01	
+2143	H51	SLES	1	-31.6091	21.0253	38.9507	HAL2	2142	0	0	0	9.000000e-02	
+2144	H52	SLES	1	-30.743	20.3658	40.3655	HAL2	2142	0	0	0	9.000000e-02	
+2145	C6	SLES	1	-29.6794	20.3374	38.5755	CTL2	2142	2146	2147	2148	-1.800000e-01	
+2146	H61	SLES	1	-30.2744	20.0382	37.6704	HAL2	2145	0	0	0	9.000000e-02	
+2147	H62	SLES	1	-29.4057	19.3768	39.089	HAL2	2145	0	0	0	9.000000e-02	
+2148	C7	SLES	1	-28.4181	21.1054	38.1621	CTL2	2145	2149	2150	2151	-1.800000e-01	
+2149	H71	SLES	1	-28.6232	22.0321	37.5757	HAL2	2148	0	0	0	9.000000e-02	
+2150	H72	SLES	1	-27.7438	21.3622	39.0119	HAL2	2148	0	0	0	9.000000e-02	
+2151	C8	SLES	1	-27.7902	20.0746	37.2955	CTL2	2148	2152	2153	2154	-1.800000e-01	
+2152	H81	SLES	1	-28.5329	19.8518	36.4789	HAL2	2151	0	0	0	9.000000e-02	
+2153	H82	SLES	1	-27.6355	19.1675	37.9464	HAL2	2151	0	0	0	9.000000e-02	
+2154	C9	SLES	1	-26.4885	20.3438	36.6247	CTL2	2151	2155	2156	2157	-1.800000e-01	
+2155	H91	SLES	1	-26.5805	21.2197	35.9443	HAL2	2154	0	0	0	9.000000e-02	
+2156	H92	SLES	1	-25.7001	20.548	37.3835	HAL2	2154	0	0	0	9.000000e-02	
+2157	C10	SLES	1	-26.2853	19.0235	35.8844	CTL2	2154	2158	2159	2160	-1.800000e-01	
+2158	H10	SLES	1	-27.1487	18.8383	35.1898	HAL2	2157	0	0	0	9.000000e-02	
+2159	H10	SLES	1	-26.2745	18.1721	36.6182	HAL2	2157	0	0	0	9.000000e-02	
+2160	C11	SLES	1	-25.0312	18.9369	35.0768	CTL2	2157	2161	2162	2163	-1.800000e-01	
+2161	H11	SLES	1	-25.0555	19.7695	34.3358	HAL2	2160	0	0	0	9.000000e-02	
+2162	H11	SLES	1	-24.176	19.0998	35.773	HAL2	2160	0	0	0	9.000000e-02	
+2163	C12	SLES	1	-24.9617	17.5675	34.395	CTL3	2160	2164	2165	2166	-2.700000e-01	
+2164	H12	SLES	1	-24.9517	17.6915	33.2947	HAL3	2163	0	0	0	9.000000e-02	
+2165	H12	SLES	1	-24.0661	17.0161	34.7417	HAL3	2163	0	0	0	9.000000e-02	
+2166	H12	SLES	1	-25.8446	16.9259	34.6365	HAL3	2163	0	0	0	9.000000e-02	
+2167	NA	SLES	1	-45.2474	16.7527	48.8529	NA	0	0	0	0	1.000000e+00	
+2168	S	SLES	1	-45.8514	14.1312	47.461	SL	2169	2170	2171	2172	1.330000e+00	
+2169	OS1	SLES	1	-44.5241	14.5279	46.9607	OSL	2168	2173	0	0	-2.800000e-01	
+2170	OS2	SLES	1	-46.4262	15.3781	47.0076	O2L	2168	0	0	0	-6.500000e-01	
+2171	OS3	SLES	1	-45.3723	14.1375	48.824	O2L	2168	0	0	0	-6.500000e-01	
+2172	OS4	SLES	1	-46.1885	12.8958	46.8114	O2L	2168	0	0	0	-6.500000e-01	
+2173	C2	SLES	1	-43.7171	13.8514	46.0818	CC32A	2169	2174	2175	2176	-1.100000e-01	
+2174	H2A	SLES	1	-44.2308	13.7167	45.0934	HCA2	2173	0	0	0	9.000000e-02	
+2175	H2B	SLES	1	-43.4237	12.8504	46.496	HCA2	2173	0	0	0	9.000000e-02	
+2176	C1	SLES	1	-42.5028	14.7976	45.9646	CC32A	2173	2177	2178	2179	-1.000000e-02	
+2177	H1B	SLES	1	-42.8143	15.8036	45.5808	HCA2	2176	0	0	0	9.000000e-02	
+2178	H1A	SLES	1	-42.0053	14.9313	46.9565	HCA2	2176	0	0	0	9.000000e-02	
+2179	O1	SLES	1	-41.4515	14.4359	45.1291	OC30A	2176	2180	0	0	-3.400000e-01	
+2180	C2	SLES	1	-41.5615	13.221	44.4103	CC32A	2179	2181	2182	2183	-1.000000e-02	
+2181	H2A	SLES	1	-42.4686	13.2405	43.7409	HCA2	2180	0	0	0	9.000000e-02	
+2182	H2B	SLES	1	-41.6513	12.3494	45.1001	HCA2	2180	0	0	0	9.000000e-02	
+2183	C1	SLES	1	-40.2266	13.6266	43.6862	CC32A	2180	2184	2185	2186	-1.000000e-02	
+2184	H1B	SLES	1	-40.7443	13.6264	42.7179	HCA2	2183	0	0	0	9.000000e-02	
+2185	H1A	SLES	1	-39.8599	12.6933	44.2492	HCA2	2183	0	0	0	9.000000e-02	
+2186	O1	SLES	1	-38.9331	13.5254	43.1489	OC30A	2183	2187	0	0	-3.400000e-01	
+2187	C1	SLES	1	-38.6828	12.5063	42.1914	CTL2	2186	2188	2189	2190	-1.800000e-01	
+2188	H11	SLES	1	-39.4379	12.4112	41.3619	HAL2	2187	0	0	0	9.000000e-02	
+2189	H12	SLES	1	-38.6188	11.5077	42.6925	HAL2	2187	0	0	0	9.000000e-02	
+2190	C2	SLES	1	-37.3277	12.9859	41.6731	CTL2	2187	2191	2192	2193	-1.800000e-01	
+2191	H21	SLES	1	-37.3804	13.9531	41.1178	HAL2	2190	0	0	0	9.000000e-02	
+2192	H22	SLES	1	-36.556	13.0704	42.4766	HAL2	2190	0	0	0	9.000000e-02	
+2193	C3	SLES	1	-36.9321	11.9125	40.7416	CTL2	2190	2194	2195	2196	-1.800000e-01	
+2194	H31	SLES	1	-37.7491	11.8848	39.9702	HAL2	2193	0	0	0	9.000000e-02	
+2195	H32	SLES	1	-36.9074	10.979	41.3691	HAL2	2193	0	0	0	9.000000e-02	
+2196	C4	SLES	1	-35.6353	11.9668	40.001	CTL2	2193	2197	2198	2199	-1.800000e-01	
+2197	H41	SLES	1	-35.5786	12.8704	39.3452	HAL2	2196	0	0	0	9.000000e-02	
+2198	H42	SLES	1	-34.7676	11.994	40.7012	HAL2	2196	0	0	0	9.000000e-02	
+2199	C5	SLES	1	-35.773	10.6469	39.2303	CTL2	2196	2200	2201	2202	-1.800000e-01	
+2200	H51	SLES	1	-36.7029	10.6535	38.6015	HAL2	2199	0	0	0	9.000000e-02	
+2201	H52	SLES	1	-35.9004	9.78835	39.9409	HAL2	2199	0	0	0	9.000000e-02	
+2202	C6	SLES	1	-34.6717	10.2793	38.333	CTL2	2199	2203	2204	2205	-1.800000e-01	
+2203	H61	SLES	1	-35.1301	10.1301	37.3179	HAL2	2202	0	0	0	9.000000e-02	
+2204	H62	SLES	1	-34.3252	9.26258	38.661	HAL2	2202	0	0	0	9.000000e-02	
+2205	C7	SLES	1	-33.4885	11.2515	38.253	CTL2	2202	2206	2207	2208	-1.800000e-01	
+2206	H71	SLES	1	-33.7558	12.2592	37.8557	HAL2	2205	0	0	0	9.000000e-02	
+2207	H72	SLES	1	-32.9409	11.3806	39.2154	HAL2	2205	0	0	0	9.000000e-02	
+2208	C8	SLES	1	-32.6478	10.5166	37.2728	CTL2	2205	2209	2210	2211	-1.800000e-01	
+2209	H81	SLES	1	-33.2707	10.4056	36.3413	HAL2	2208	0	0	0	9.000000e-02	
+2210	H82	SLES	1	-32.4393	9.50785	37.7304	HAL2	2208	0	0	0	9.000000e-02	
+2211	C9	SLES	1	-31.3336	11.0684	36.8425	CTL2	2208	2212	2213	2214	-1.800000e-01	
+2212	H91	SLES	1	-31.4733	12.0603	36.3574	HAL2	2211	0	0	0	9.000000e-02	
+2213	H92	SLES	1	-30.6575	11.1793	37.7198	HAL2	2211	0	0	0	9.000000e-02	
+2214	C10	SLES	1	-30.8859	9.97899	35.8702	CTL2	2211	2215	2216	2217	-1.800000e-01	
+2215	H10	SLES	1	-31.6448	9.86394	35.0497	HAL2	2214	0	0	0	9.000000e-02	
+2216	H10	SLES	1	-30.8348	8.99005	36.402	HAL2	2214	0	0	0	9.000000e-02	
+2217	C11	SLES	1	-29.5582	10.2121	35.2258	CTL2	2214	2218	2219	2220	-1.800000e-01	
+2218	H11	SLES	1	-29.6194	11.1831	34.6813	HAL2	2217	0	0	0	9.000000e-02	
+2219	H11	SLES	1	-28.8046	10.3043	36.0419	HAL2	2217	0	0	0	9.000000e-02	
+2220	C12	SLES	1	-29.2416	9.04765	34.2831	CTL3	2217	2221	2222	2223	-2.700000e-01	
+2221	H12	SLES	1	-29.14	9.41726	33.2442	HAL3	2220	0	0	0	9.000000e-02	
+2222	H12	SLES	1	-28.3193	8.53157	34.614	HAL3	2220	0	0	0	9.000000e-02	
+2223	H12	SLES	1	-30.0513	8.27715	34.2706	HAL3	2220	0	0	0	9.000000e-02	
+2224	NA	SLES	1	-47.8631	1.64418	49.3046	NA	0	0	0	0	1.000000e+00	
+2225	S	SLES	1	-48.1029	-0.607557	47.2931	SL	2226	2227	2228	2229	1.330000e+00	
+2226	OS1	SLES	1	-46.8239	0.0495181	46.9742	OSL	2225	2230	0	0	-2.800000e-01	
+2227	OS2	SLES	1	-48.8176	0.637759	47.1228	O2L	2225	0	0	0	-6.500000e-01	
+2228	OS3	SLES	1	-47.6607	-0.880562	48.6411	O2L	2225	0	0	0	-6.500000e-01	
+2229	OS4	SLES	1	-48.2682	-1.67631	46.3484	O2L	2225	0	0	0	-6.500000e-01	
+2230	C2	SLES	1	-45.9184	-0.293442	46.0028	CC32A	2226	2231	2232	2233	-1.100000e-01	
+2231	H2A	SLES	1	-46.3878	-0.239842	44.9851	HCA2	2230	0	0	0	9.000000e-02	
+2232	H2B	SLES	1	-45.5126	-1.32482	46.1791	HCA2	2230	0	0	0	9.000000e-02	
+2233	C1	SLES	1	-44.829	0.785828	46.1813	CC32A	2230	2234	2235	2236	-1.000000e-02	
+2234	H1B	SLES	1	-45.2542	1.81251	46.0347	HCA2	2233	0	0	0	9.000000e-02	
+2235	H1A	SLES	1	-44.3756	0.728524	47.2013	HCA2	2233	0	0	0	9.000000e-02	
+2236	O1	SLES	1	-43.7214	0.763312	45.3407	OC30A	2233	2237	0	0	-3.400000e-01	
+2237	C2	SLES	1	-43.6622	-0.242648	44.346	CC32A	2236	2238	2239	2240	-1.000000e-02	
+2238	H2A	SLES	1	-44.5486	-0.164001	43.6536	HCA2	2237	0	0	0	9.000000e-02	
+2239	H2B	SLES	1	-43.6591	-1.26114	44.8001	HCA2	2237	0	0	0	9.000000e-02	
+2240	C1	SLES	1	-42.3714	0.478817	43.8128	CC32A	2237	2241	2242	2243	-1.000000e-02	
+2241	H1B	SLES	1	-42.862	0.65649	42.8467	HCA2	2240	0	0	0	9.000000e-02	
+2242	H1A	SLES	1	-41.9049	-0.515444	44.1536	HCA2	2240	0	0	0	9.000000e-02	
+2243	O1	SLES	1	-41.0631	0.661847	43.3367	OC30A	2240	2244	0	0	-3.400000e-01	
+2244	C1	SLES	1	-40.6653	-0.0556061	42.1769	CTL2	2243	2245	2246	2247	-1.800000e-01	
+2245	H11	SLES	1	-41.3828	-0.0306716	41.3099	HAL2	2244	0	0	0	9.000000e-02	
+2246	H12	SLES	1	-40.4893	-1.13244	42.4259	HAL2	2244	0	0	0	9.000000e-02	
+2247	C2	SLES	1	-39.3685	0.688909	41.8621	CTL2	2244	2248	2249	2250	-1.800000e-01	
+2248	H21	SLES	1	-39.5281	1.75006	41.5537	HAL2	2247	0	0	0	9.000000e-02	
+2249	H22	SLES	1	-38.6326	0.661981	42.7023	HAL2	2247	0	0	0	9.000000e-02	
+2250	C3	SLES	1	-38.8205	-0.0705721	40.7223	CTL2	2247	2251	2252	2253	-1.800000e-01	
+2251	H31	SLES	1	-39.6092	-0.00200562	39.9244	HAL2	2250	0	0	0	9.000000e-02	
+2252	H32	SLES	1	-38.6946	-1.1202	41.1073	HAL2	2250	0	0	0	9.000000e-02	
+2253	C4	SLES	1	-37.5235	0.312422	40.0867	CTL2	2250	2254	2255	2256	-1.800000e-01	
+2254	H41	SLES	1	-37.5642	1.34952	39.6713	HAL2	2253	0	0	0	9.000000e-02	
+2255	H42	SLES	1	-36.6827	0.266707	40.818	HAL2	2253	0	0	0	9.000000e-02	
+2256	C5	SLES	1	-37.4775	-0.785032	39.015	CTL2	2253	2257	2258	2259	-1.800000e-01	
+2257	H51	SLES	1	-38.3858	-0.731426	38.3576	HAL2	2256	0	0	0	9.000000e-02	
+2258	H52	SLES	1	-37.5137	-1.8004	39.4905	HAL2	2256	0	0	0	9.000000e-02	
+2259	C6	SLES	1	-36.318	-0.792326	38.1156	CTL2	2256	2260	2261	2262	-1.800000e-01	
+2260	H61	SLES	1	-36.7302	-0.739757	37.0715	HAL2	2259	0	0	0	9.000000e-02	
+2261	H62	SLES	1	-35.8555	-1.81162	38.2075	HAL2	2259	0	0	0	9.000000e-02	
+2262	C7	SLES	1	-35.2636	0.29928	38.3348	CTL2	2259	2263	2264	2265	-1.800000e-01	
+2263	H71	SLES	1	-35.6447	1.33595	38.1779	HAL2	2262	0	0	0	9.000000e-02	
+2264	H72	SLES	1	-34.7592	0.250531	39.3278	HAL2	2262	0	0	0	9.000000e-02	
+2265	C8	SLES	1	-34.315	-0.0712677	37.253	CTL2	2262	2266	2267	2268	-1.800000e-01	
+2266	H81	SLES	1	-34.897	-0.0213796	36.2902	HAL2	2265	0	0	0	9.000000e-02	
+2267	H82	SLES	1	-33.9934	-1.13052	37.465	HAL2	2265	0	0	0	9.000000e-02	
+2268	C9	SLES	1	-33.0699	0.716524	37.0386	CTL2	2265	2269	2270	2271	-1.800000e-01	
+2269	H91	SLES	1	-33.3205	1.77424	36.7995	HAL2	2268	0	0	0	9.000000e-02	
+2270	H92	SLES	1	-32.4338	0.685989	37.9516	HAL2	2268	0	0	0	9.000000e-02	
+2271	C10	SLES	1	-32.4672	-0.0423176	35.8581	CTL2	2268	2272	2273	2274	-1.800000e-01	
+2272	H10	SLES	1	-33.1862	-0.0391775	34.9948	HAL2	2271	0	0	0	9.000000e-02	
+2273	H10	SLES	1	-32.3059	-1.11881	36.1385	HAL2	2271	0	0	0	9.000000e-02	
+2274	C11	SLES	1	-31.1639	0.492708	35.3604	CTL2	2271	2275	2276	2277	-1.800000e-01	
+2275	H11	SLES	1	-31.3327	1.55386	35.0629	HAL2	2274	0	0	0	9.000000e-02	
+2276	H11	SLES	1	-30.4472	0.468091	36.2137	HAL2	2274	0	0	0	9.000000e-02	
+2277	C12	SLES	1	-30.6827	-0.360704	34.1835	CTL3	2274	2278	2279	2280	-2.700000e-01	
+2278	H12	SLES	1	-30.6033	0.261463	33.271	HAL3	2277	0	0	0	9.000000e-02	
+2279	H12	SLES	1	-29.7114	-0.832578	34.4293	HAL3	2277	0	0	0	9.000000e-02	
+2280	H12	SLES	1	-31.3896	-1.19245	33.943	HAL3	2277	0	0	0	9.000000e-02	
+2281	NA	SLES	1	-45.6255	-13.5872	49.6591	NA	0	0	0	0	1.000000e+00	
+2282	S	SLES	1	-45.7116	-15.301	47.1631	SL	2283	2284	2285	2286	1.330000e+00	
+2283	OS1	SLES	1	-44.5355	-14.4325	46.9849	OSL	2282	2287	0	0	-2.800000e-01	
+2284	OS2	SLES	1	-46.5729	-14.1502	47.3203	O2L	2282	0	0	0	-6.500000e-01	
+2285	OS3	SLES	1	-45.1698	-15.8329	48.3923	O2L	2282	0	0	0	-6.500000e-01	
+2286	OS4	SLES	1	-45.803	-16.1232	45.9895	O2L	2282	0	0	0	-6.500000e-01	
+2287	C2	SLES	1	-43.6496	-14.4163	45.938	CC32A	2283	2288	2289	2290	-1.100000e-01	
+2288	H2A	SLES	1	-44.1756	-14.1785	44.9758	HCA2	2287	0	0	0	9.000000e-02	
+2289	H2B	SLES	1	-43.1191	-15.4011	45.8464	HCA2	2287	0	0	0	9.000000e-02	
+2290	C1	SLES	1	-42.6836	-13.2847	46.3499	CC32A	2287	2291	2292	2293	-1.000000e-02	
+2291	H1B	SLES	1	-43.2312	-12.314	46.4695	HCA2	2290	0	0	0	9.000000e-02	
+2292	H1A	SLES	1	-42.1729	-13.5287	47.3137	HCA2	2290	0	0	0	9.000000e-02	
+2293	O1	SLES	1	-41.627	-12.9663	45.5034	OC30A	2290	2294	0	0	-3.400000e-01	
+2294	C2	SLES	1	-41.5057	-13.6881	44.2913	CC32A	2293	2295	2296	2297	-1.000000e-02	
+2295	H2A	SLES	1	-42.4309	-13.5563	43.6605	HCA2	2294	0	0	0	9.000000e-02	
+2296	H2B	SLES	1	-41.3613	-14.7774	44.4817	HCA2	2294	0	0	0	9.000000e-02	
+2297	C1	SLES	1	-40.3367	-12.7047	43.9209	CC32A	2294	2298	2299	2300	-1.000000e-02	
+2298	H1B	SLES	1	-40.8952	-12.3624	43.0398	HCA2	2297	0	0	0	9.000000e-02	
+2299	H1A	SLES	1	-39.7414	-13.6857	43.9965	HCA2	2297	0	0	0	9.000000e-02	
+2300	O1	SLES	1	-39.0853	-12.2511	43.4734	OC30A	2297	2301	0	0	-3.400000e-01	
+2301	C1	SLES	1	-38.67	-12.6134	42.1641	CTL2	2300	2302	2303	2304	-1.800000e-01	
+2302	H11	SLES	1	-39.4308	-12.4702	41.3469	HAL2	2301	0	0	0	9.000000e-02	
+2303	H12	SLES	1	-38.3584	-13.6879	42.1372	HAL2	2301	0	0	0	9.000000e-02	
+2304	C2	SLES	1	-37.4861	-11.6595	42.0109	CTL2	2301	2305	2306	2307	-1.800000e-01	
+2305	H21	SLES	1	-37.7828	-10.5837	41.9758	HAL2	2304	0	0	0	9.000000e-02	
+2306	H22	SLES	1	-36.7082	-11.7959	42.8012	HAL2	2304	0	0	0	9.000000e-02	
+2307	C3	SLES	1	-36.9159	-12.0483	40.707	CTL2	2304	2308	2309	2310	-1.800000e-01	
+2308	H31	SLES	1	-37.7486	-11.8887	39.9692	HAL2	2307	0	0	0	9.000000e-02	
+2309	H32	SLES	1	-36.6498	-13.1357	40.8199	HAL2	2307	0	0	0	9.000000e-02	
+2310	C4	SLES	1	-35.7072	-11.3653	40.1542	CTL2	2307	2311	2312	2313	-1.800000e-01	
+2311	H41	SLES	1	-35.889	-10.2722	40.0069	HAL2	2310	0	0	0	9.000000e-02	
+2312	H42	SLES	1	-34.829	-11.4805	40.832	HAL2	2310	0	0	0	9.000000e-02	
+2313	C5	SLES	1	-35.5925	-12.1583	38.8454	CTL2	2310	2314	2315	2316	-1.800000e-01	
+2314	H51	SLES	1	-36.5347	-12.0617	38.2429	HAL2	2313	0	0	0	9.000000e-02	
+2315	H52	SLES	1	-35.4864	-13.2546	39.0582	HAL2	2313	0	0	0	9.000000e-02	
+2316	C6	SLES	1	-34.4895	-11.8047	37.9445	CTL2	2313	2317	2318	2319	-1.800000e-01	
+2317	H61	SLES	1	-34.96	-11.5544	36.9552	HAL2	2316	0	0	0	9.000000e-02	
+2318	H62	SLES	1	-33.9086	-12.7505	37.7727	HAL2	2316	0	0	0	9.000000e-02	
+2319	C7	SLES	1	-33.5573	-10.6753	38.3997	CTL2	2316	2320	2321	2322	-1.800000e-01	
+2320	H71	SLES	1	-34.063	-9.68712	38.5107	HAL2	2319	0	0	0	9.000000e-02	
+2321	H72	SLES	1	-32.9986	-10.8983	39.3382	HAL2	2319	0	0	0	9.000000e-02	
+2322	C8	SLES	1	-32.6315	-10.6538	37.2379	CTL2	2319	2323	2324	2325	-1.800000e-01	
+2323	H81	SLES	1	-33.2658	-10.4467	36.3308	HAL2	2322	0	0	0	9.000000e-02	
+2324	H82	SLES	1	-32.1793	-11.6844	37.1761	HAL2	2322	0	0	0	9.000000e-02	
+2325	C9	SLES	1	-31.4984	-9.68887	37.1938	CTL2	2322	2326	2327	2328	-1.800000e-01	
+2326	H91	SLES	1	-31.8813	-8.64438	37.2274	HAL2	2325	0	0	0	9.000000e-02	
+2327	H92	SLES	1	-30.8152	-9.85861	38.0562	HAL2	2325	0	0	0	9.000000e-02	
+2328	C10	SLES	1	-30.8762	-10.0605	35.8494	CTL2	2325	2329	2330	2331	-1.800000e-01	
+2329	H10	SLES	1	-31.6358	-9.93937	35.0305	HAL2	2328	0	0	0	9.000000e-02	
+2330	H10	SLES	1	-30.5775	-11.1441	35.8534	HAL2	2328	0	0	0	9.000000e-02	
+2331	C11	SLES	1	-29.6715	-9.26348	35.4674	CTL2	2328	2332	2333	2334	-1.800000e-01	
+2332	H11	SLES	1	-29.9768	-8.19145	35.4432	HAL2	2331	0	0	0	9.000000e-02	
+2333	H11	SLES	1	-28.9122	-9.40314	36.2715	HAL2	2331	0	0	0	9.000000e-02	
+2334	C12	SLES	1	-29.1587	-9.7421	34.1062	CTL3	2331	2335	2336	2337	-2.700000e-01	
+2335	H12	SLES	1	-29.2001	-8.91387	33.3724	HAL3	2334	0	0	0	9.000000e-02	
+2336	H12	SLES	1	-28.1279	-10.1345	34.2057	HAL3	2334	0	0	0	9.000000e-02	
+2337	H12	SLES	1	-29.7771	-10.573	33.6859	HAL3	2334	0	0	0	9.000000e-02	
+2338	NA	SLES	1	-38.7132	-27.3921	49.8817	NA	0	0	0	0	1.000000e+00	
+2339	S	SLES	1	-38.9262	-28.5331	47.084	SL	2340	2341	2342	2343	1.330000e+00	
+2340	OS1	SLES	1	-37.8816	-27.499	46.9919	OSL	2339	2344	0	0	-2.800000e-01	
+2341	OS2	SLES	1	-39.8795	-27.5661	47.5808	O2L	2339	0	0	0	-6.500000e-01	
+2342	OS3	SLES	1	-38.1811	-29.2374	48.1019	O2L	2339	0	0	0	-6.500000e-01	
+2343	OS4	SLES	1	-39.0748	-29.0923	45.7698	O2L	2339	0	0	0	-6.500000e-01	
+2344	C2	SLES	1	-37.1404	-27.144	45.8938	CC32A	2340	2345	2346	2347	-1.100000e-01	
+2345	H2A	SLES	1	-37.805	-26.779	45.0667	HCA2	2344	0	0	0	9.000000e-02	
+2346	H2B	SLES	1	-36.5229	-28.0079	45.5305	HCA2	2344	0	0	0	9.000000e-02	
+2347	C1	SLES	1	-36.2575	-26.008	46.4537	CC32A	2344	2348	2349	2350	-1.000000e-02	
+2348	H1B	SLES	1	-36.8868	-25.166	46.8426	HCA2	2347	0	0	0	9.000000e-02	
+2349	H1A	SLES	1	-35.6071	-26.3813	47.2825	HCA2	2347	0	0	0	9.000000e-02	
+2350	O1	SLES	1	-35.3553	-25.3804	45.6014	OC30A	2347	2351	0	0	-3.400000e-01	
+2351	C2	SLES	1	-35.3096	-25.806	44.2517	CC32A	2350	2352	2353	2354	-1.000000e-02	
+2352	H2A	SLES	1	-36.3153	-25.6668	43.761	HCA2	2351	0	0	0	9.000000e-02	
+2353	H2B	SLES	1	-35.0266	-26.882	44.176	HCA2	2351	0	0	0	9.000000e-02	
+2354	C1	SLES	1	-34.3084	-24.6207	44	CC32A	2351	2355	2356	2357	-1.000000e-02	
+2355	H1B	SLES	1	-35.0062	-24.1761	43.2782	HCA2	2354	0	0	0	9.000000e-02	
+2356	H1A	SLES	1	-33.6066	-25.5078	43.7932	HCA2	2354	0	0	0	9.000000e-02	
+2357	O1	SLES	1	-33.1787	-23.9211	43.5458	OC30A	2354	2358	0	0	-3.400000e-01	
+2358	C1	SLES	1	-32.8939	-23.9391	42.1542	CTL2	2357	2359	2360	2361	-1.800000e-01	
+2359	H11	SLES	1	-33.7618	-23.7276	41.4692	HAL2	2358	0	0	0	9.000000e-02	
+2360	H12	SLES	1	-32.4746	-24.9326	41.8548	HAL2	2358	0	0	0	9.000000e-02	
+2361	C2	SLES	1	-31.8476	-22.8264	42.1048	CTL2	2358	2362	2363	2364	-1.800000e-01	
+2362	H21	SLES	1	-32.2601	-21.8166	42.343	HAL2	2361	0	0	0	9.000000e-02	
+2363	H22	SLES	1	-30.9669	-23.0234	42.7636	HAL2	2361	0	0	0	9.000000e-02	
+2364	C3	SLES	1	-31.4064	-22.8508	40.6973	CTL2	2361	2365	2366	2367	-1.800000e-01	
+2365	H31	SLES	1	-32.3371	-22.6497	40.1	HAL2	2364	0	0	0	9.000000e-02	
+2366	H32	SLES	1	-31.0133	-23.8924	40.535	HAL2	2364	0	0	0	9.000000e-02	
+2367	C4	SLES	1	-30.3566	-21.9124	40.197	CTL2	2364	2368	2369	2370	-1.800000e-01	
+2368	H41	SLES	1	-30.6716	-20.8467	40.319	HAL2	2367	0	0	0	9.000000e-02	
+2369	H42	SLES	1	-29.3933	-22.0516	40.7416	HAL2	2367	0	0	0	9.000000e-02	
+2370	C5	SLES	1	-30.322	-22.3872	38.7381	CTL2	2367	2371	2372	2373	-1.800000e-01	
+2371	H51	SLES	1	-31.337	-22.2904	38.2686	HAL2	2370	0	0	0	9.000000e-02	
+2372	H52	SLES	1	-30.0731	-23.4798	38.6864	HAL2	2370	0	0	0	9.000000e-02	
+2373	C6	SLES	1	-29.3845	-21.7079	37.8365	CTL2	2370	2374	2375	2376	-1.800000e-01	
+2374	H61	SLES	1	-29.9991	-21.3177	36.9804	HAL2	2373	0	0	0	9.000000e-02	
+2375	H62	SLES	1	-28.7316	-22.5103	37.3994	HAL2	2373	0	0	0	9.000000e-02	
+2376	C7	SLES	1	-28.5294	-20.5877	38.4412	CTL2	2373	2377	2378	2379	-1.800000e-01	
+2377	H71	SLES	1	-29.1203	-19.7213	38.8217	HAL2	2376	0	0	0	9.000000e-02	
+2378	H72	SLES	1	-27.8371	-20.9289	39.2456	HAL2	2376	0	0	0	9.000000e-02	
+2379	C8	SLES	1	-27.7637	-20.1979	37.2291	CTL2	2376	2380	2381	2382	-1.800000e-01	
+2380	H81	SLES	1	-28.525	-19.8887	36.459	HAL2	2379	0	0	0	9.000000e-02	
+2381	H82	SLES	1	-27.2149	-21.1229	36.892	HAL2	2379	0	0	0	9.000000e-02	
+2382	C9	SLES	1	-26.7552	-19.1045	37.293	CTL2	2379	2383	2384	2385	-1.800000e-01	
+2383	H91	SLES	1	-27.2407	-18.1509	37.599	HAL2	2382	0	0	0	9.000000e-02	
+2384	H92	SLES	1	-25.9553	-19.3615	38.0233	HAL2	2382	0	0	0	9.000000e-02	
+2385	C10	SLES	1	-26.2696	-19.0967	35.845	CTL2	2382	2386	2387	2388	-1.800000e-01	
+2386	H10	SLES	1	-27.1341	-18.906	35.1532	HAL2	2385	0	0	0	9.000000e-02	
+2387	H10	SLES	1	-25.8582	-20.1072	35.5748	HAL2	2385	0	0	0	9.000000e-02	
+2388	C11	SLES	1	-25.2145	-18.0847	35.5364	CTL2	2385	2389	2390	2391	-1.800000e-01	
+2389	H11	SLES	1	-25.6337	-17.0819	35.785	HAL2	2388	0	0	0	9.000000e-02	
+2390	H11	SLES	1	-24.3502	-18.2902	36.2095	HAL2	2388	0	0	0	9.000000e-02	
+2391	C12	SLES	1	-24.8275	-18.1914	34.0586	CTL3	2388	2392	2393	2394	-2.700000e-01	
+2392	H12	SLES	1	-25.049	-17.2392	33.5386	HAL3	2391	0	0	0	9.000000e-02	
+2393	H12	SLES	1	-23.7563	-18.4562	33.9652	HAL3	2391	0	0	0	9.000000e-02	
+2394	H12	SLES	1	-25.4009	-18.9884	33.5244	HAL3	2391	0	0	0	9.000000e-02	
+2395	NA	SLES	1	-27.8044	-38.3484	49.9505	NA	0	0	0	0	1.000000e+00	
+2396	S	SLES	1	-28.4096	-39.0356	47.0633	SL	2397	2398	2399	2400	1.330000e+00	
+2397	OS1	SLES	1	-27.5135	-37.8687	46.9943	OSL	2396	2401	0	0	-2.800000e-01	
+2398	OS2	SLES	1	-29.3505	-38.3005	47.8788	O2L	2396	0	0	0	-6.500000e-01	
+2399	OS3	SLES	1	-27.4201	-39.7893	47.7984	O2L	2396	0	0	0	-6.500000e-01	
+2400	OS4	SLES	1	-28.7388	-39.3876	45.7107	O2L	2396	0	0	0	-6.500000e-01	
+2401	C2	SLES	1	-27.0288	-37.2424	45.8745	CC32A	2397	2402	2403	2404	-1.100000e-01	
+2402	H2A	SLES	1	-27.8689	-36.8405	45.2487	HCA2	2401	0	0	0	9.000000e-02	
+2403	H2B	SLES	1	-26.4021	-37.9439	45.2624	HCA2	2401	0	0	0	9.000000e-02	
+2404	C1	SLES	1	-26.1811	-36.1042	46.4826	CC32A	2401	2405	2406	2407	-1.000000e-02	
+2405	H1B	SLES	1	-26.8123	-35.4299	47.1176	HCA2	2404	0	0	0	9.000000e-02	
+2406	H1A	SLES	1	-25.3537	-36.5164	47.1109	HCA2	2404	0	0	0	9.000000e-02	
+2407	O1	SLES	1	-25.5222	-35.2299	45.6251	OC30A	2404	2408	0	0	-3.400000e-01	
+2408	C2	SLES	1	-25.6821	-35.4193	44.231	CC32A	2407	2409	2410	2411	-1.000000e-02	
+2409	H2A	SLES	1	-26.7699	-35.3391	43.9452	HCA2	2408	0	0	0	9.000000e-02	
+2410	H2B	SLES	1	-25.3071	-36.4203	43.913	HCA2	2408	0	0	0	9.000000e-02	
+2411	C1	SLES	1	-24.8737	-34.0845	44.0423	CC32A	2408	2412	2413	2414	-1.000000e-02	
+2412	H1B	SLES	1	-25.7351	-33.6265	43.5385	HCA2	2411	0	0	0	9.000000e-02	
+2413	H1A	SLES	1	-24.1334	-34.8229	43.5636	HCA2	2411	0	0	0	9.000000e-02	
+2414	O1	SLES	1	-23.9264	-33.174	43.5467	OC30A	2411	2415	0	0	-3.400000e-01	
+2415	C1	SLES	1	-23.9028	-32.9259	42.1482	CTL2	2414	2416	2417	2418	-1.800000e-01	
+2416	H11	SLES	1	-24.8994	-32.7248	41.6649	HAL2	2415	0	0	0	9.000000e-02	
+2417	H12	SLES	1	-23.4446	-33.7914	41.6063	HAL2	2415	0	0	0	9.000000e-02	
+2418	C2	SLES	1	-23.0055	-31.6891	42.1347	CTL2	2415	2419	2420	2421	-1.800000e-01	
+2419	H21	SLES	1	-23.4701	-30.7969	42.6191	HAL2	2418	0	0	0	9.000000e-02	
+2420	H22	SLES	1	-22.0028	-31.8701	42.5931	HAL2	2418	0	0	0	9.000000e-02	
+2421	C3	SLES	1	-22.8314	-31.4236	40.6941	CTL2	2418	2422	2423	2424	-1.800000e-01	
+2422	H31	SLES	1	-23.8721	-31.2553	40.3042	HAL2	2421	0	0	0	9.000000e-02	
+2423	H32	SLES	1	-22.3684	-32.3618	40.2804	HAL2	2421	0	0	0	9.000000e-02	
+2424	C4	SLES	1	-21.9956	-30.2829	40.2109	CTL2	2421	2425	2426	2427	-1.800000e-01	
+2425	H41	SLES	1	-22.3922	-29.3039	40.5771	HAL2	2424	0	0	0	9.000000e-02	
+2426	H42	SLES	1	-20.9393	-30.3777	40.5558	HAL2	2424	0	0	0	9.000000e-02	
+2427	C5	SLES	1	-22.1813	-30.5042	38.7037	CTL2	2424	2428	2429	2430	-1.800000e-01	
+2428	H51	SLES	1	-23.27	-30.4701	38.4322	HAL2	2427	0	0	0	9.000000e-02	
+2429	H52	SLES	1	-21.8336	-31.5299	38.4114	HAL2	2427	0	0	0	9.000000e-02	
+2430	C6	SLES	1	-21.5024	-29.5664	37.8022	CTL2	2427	2431	2432	2433	-1.800000e-01	
+2431	H61	SLES	1	-22.3016	-29.1284	37.1448	HAL2	2430	0	0	0	9.000000e-02	
+2432	H62	SLES	1	-20.8612	-30.191	37.1239	HAL2	2430	0	0	0	9.000000e-02	
+2433	C7	SLES	1	-20.672	-28.4548	38.4553	CTL2	2430	2434	2435	2436	-1.800000e-01	
+2434	H71	SLES	1	-21.2697	-27.7501	39.0803	HAL2	2433	0	0	0	9.000000e-02	
+2435	H72	SLES	1	-19.8114	-28.8259	39.0589	HAL2	2433	0	0	0	9.000000e-02	
+2436	C8	SLES	1	-20.1879	-27.7725	37.2274	CTL2	2433	2437	2438	2439	-1.800000e-01	
+2437	H81	SLES	1	-21.1062	-27.4476	36.6623	HAL2	2436	0	0	0	9.000000e-02	
+2438	H82	SLES	1	-19.6172	-28.5473	36.6405	HAL2	2436	0	0	0	9.000000e-02	
+2439	C9	SLES	1	-19.3046	-26.5781	37.3264	CTL2	2436	2440	2441	2442	-1.800000e-01	
+2440	H91	SLES	1	-19.8221	-25.7617	37.8782	HAL2	2439	0	0	0	9.000000e-02	
+2441	H92	SLES	1	-18.3614	-26.8404	37.8563	HAL2	2439	0	0	0	9.000000e-02	
+2442	C10	SLES	1	-19.0979	-26.2685	35.8452	CTL2	2439	2443	2444	2445	-1.800000e-01	
+2443	H10	SLES	1	-20.0903	-26.0861	35.351	HAL2	2442	0	0	0	9.000000e-02	
+2444	H10	SLES	1	-18.6403	-27.1564	35.3298	HAL2	2442	0	0	0	9.000000e-02	
+2445	C11	SLES	1	-18.2294	-25.0865	35.5605	CTL2	2442	2446	2447	2448	-1.800000e-01	
+2446	H11	SLES	1	-18.6978	-24.2037	36.0549	HAL2	2445	0	0	0	9.000000e-02	
+2447	H11	SLES	1	-17.239	-25.2804	36.034	HAL2	2445	0	0	0	9.000000e-02	
+2448	C12	SLES	1	-18.1126	-24.8973	34.0455	CTL3	2445	2449	2450	2451	-2.700000e-01	
+2449	H12	SLES	1	-18.5243	-23.9118	33.7532	HAL3	2448	0	0	0	9.000000e-02	
+2450	H12	SLES	1	-17.0552	-24.9961	33.7312	HAL3	2448	0	0	0	9.000000e-02	
+2451	H12	SLES	1	-18.6883	-25.6665	33.4742	HAL3	2448	0	0	0	9.000000e-02	
+2452	NA	SLES	1	-14.0099	-45.3269	49.8589	NA	0	0	0	0	1.000000e+00	
+2453	S	SLES	1	-15.1743	-45.8011	47.1032	SL	2454	2455	2456	2457	1.330000e+00	
+2454	OS1	SLES	1	-14.4475	-44.5249	46.992	OSL	2453	2458	0	0	-2.800000e-01	
+2455	OS2	SLES	1	-15.9799	-45.2806	48.1852	O2L	2453	0	0	0	-6.500000e-01	
+2456	OS3	SLES	1	-13.9694	-46.4859	47.5114	O2L	2453	0	0	0	-6.500000e-01	
+2457	OS4	SLES	1	-15.7608	-46.059	45.8182	O2L	2453	0	0	0	-6.500000e-01	
+2458	C2	SLES	1	-14.2982	-43.7331	45.8821	CC32A	2454	2459	2460	2461	-1.100000e-01	
+2459	H2A	SLES	1	-15.2961	-43.3863	45.5041	HCA2	2458	0	0	0	9.000000e-02	
+2460	H2B	SLES	1	-13.7545	-44.282	45.0681	HCA2	2458	0	0	0	9.000000e-02	
+2461	C1	SLES	1	-13.4622	-42.5582	46.4338	CC32A	2458	2462	2463	2464	-1.000000e-02	
+2462	H1B	SLES	1	-14.0022	-42.0388	47.2675	HCA2	2461	0	0	0	9.000000e-02	
+2463	H1A	SLES	1	-12.475	-42.917	46.8156	HCA2	2461	0	0	0	9.000000e-02	
+2464	O1	SLES	1	-13.1117	-41.5244	45.5721	OC30A	2461	2465	0	0	-3.400000e-01	
+2465	C2	SLES	1	-13.561	-41.5954	44.2313	CC32A	2464	2466	2467	2468	-1.000000e-02	
+2466	H2A	SLES	1	-14.6874	-41.632	44.1952	HCA2	2465	0	0	0	9.000000e-02	
+2467	H2B	SLES	1	-13.1625	-42.5019	43.7184	HCA2	2465	0	0	0	9.000000e-02	
+2468	C1	SLES	1	-12.9642	-40.1534	44.0436	CC32A	2465	2469	2470	2471	-1.000000e-02	
+2469	H1B	SLES	1	-13.9612	-39.7661	43.7954	HCA2	2468	0	0	0	9.000000e-02	
+2470	H1A	SLES	1	-12.2762	-40.7369	43.3303	HCA2	2468	0	0	0	9.000000e-02	
+2471	O1	SLES	1	-12.2566	-39.0814	43.476	OC30A	2468	2472	0	0	-3.400000e-01	
+2472	C1	SLES	1	-12.5762	-38.6962	42.1466	CTL2	2471	2473	2474	2475	-1.800000e-01	
+2473	H11	SLES	1	-13.6719	-38.5821	41.9149	HAL2	2472	0	0	0	9.000000e-02	
+2474	H12	SLES	1	-12.1621	-39.436	41.416	HAL2	2472	0	0	0	9.000000e-02	
+2475	C2	SLES	1	-11.8432	-37.3564	42.0977	CTL2	2472	2476	2477	2478	-1.800000e-01	
+2476	H21	SLES	1	-12.2793	-36.5853	42.7773	HAL2	2475	0	0	0	9.000000e-02	
+2477	H22	SLES	1	-10.7493	-37.4473	42.3065	HAL2	2475	0	0	0	9.000000e-02	
+2478	C3	SLES	1	-12.0285	-36.9299	40.6976	CTL2	2475	2479	2480	2481	-1.800000e-01	
+2479	H31	SLES	1	-13.1422	-36.8633	40.5617	HAL2	2478	0	0	0	9.000000e-02	
+2480	H32	SLES	1	-11.573	-37.7535	40.0812	HAL2	2478	0	0	0	9.000000e-02	
+2481	C4	SLES	1	-11.4507	-35.6469	40.1946	CTL2	2478	2482	2483	2484	-1.800000e-01	
+2482	H41	SLES	1	-11.857	-34.7696	40.756	HAL2	2481	0	0	0	9.000000e-02	
+2483	H42	SLES	1	-10.3398	-35.6346	40.2928	HAL2	2481	0	0	0	9.000000e-02	
+2484	C5	SLES	1	-11.9472	-35.7416	38.7456	CTL2	2481	2485	2486	2487	-1.800000e-01	
+2485	H51	SLES	1	-13.0662	-35.8252	38.7177	HAL2	2484	0	0	0	9.000000e-02	
+2486	H52	SLES	1	-11.5665	-36.6786	38.2603	HAL2	2484	0	0	0	9.000000e-02	
+2487	C6	SLES	1	-11.594	-34.6383	37.8449	CTL2	2484	2488	2489	2490	-1.800000e-01	
+2488	H61	SLES	1	-12.5633	-34.2474	37.4321	HAL2	2487	0	0	0	9.000000e-02	
+2489	H62	SLES	1	-11.0593	-35.103	36.9734	HAL2	2487	0	0	0	9.000000e-02	
+2490	C7	SLES	1	-10.7618	-33.4963	38.4405	CTL2	2487	2491	2492	2493	-1.800000e-01	
+2491	H71	SLES	1	-11.2749	-32.9416	39.2613	HAL2	2490	0	0	0	9.000000e-02	
+2492	H72	SLES	1	-9.75237	-33.8079	38.7966	HAL2	2490	0	0	0	9.000000e-02	
+2493	C8	SLES	1	-10.6436	-32.6387	37.233	CTL2	2490	2494	2495	2496	-1.800000e-01	
+2494	H81	SLES	1	-11.6952	-32.3841	36.9209	HAL2	2493	0	0	0	9.000000e-02	
+2495	H82	SLES	1	-10.1404	-33.2698	36.4463	HAL2	2493	0	0	0	9.000000e-02	
+2496	C9	SLES	1	-9.89408	-31.3535	37.2908	CTL2	2493	2497	2498	2499	-1.800000e-01	
+2497	H91	SLES	1	-10.3581	-30.6709	38.0374	HAL2	2496	0	0	0	9.000000e-02	
+2498	H92	SLES	1	-8.83303	-31.5396	37.5714	HAL2	2496	0	0	0	9.000000e-02	
+2499	C10	SLES	1	-10.0617	-30.8753	35.85	CTL2	2496	2500	2501	2502	-1.800000e-01	
+2500	H10	SLES	1	-11.1538	-30.778	35.6045	HAL2	2499	0	0	0	9.000000e-02	
+2501	H10	SLES	1	-9.63982	-31.6399	35.1424	HAL2	2499	0	0	0	9.000000e-02	
+2502	C11	SLES	1	-9.41187	-29.5667	35.5375	CTL2	2499	2503	2504	2505	-1.800000e-01	
+2503	H11	SLES	1	-9.84846	-28.8064	36.2264	HAL2	2502	0	0	0	9.000000e-02	
+2504	H11	SLES	1	-8.32528	-29.6735	35.762	HAL2	2502	0	0	0	9.000000e-02	
+2505	C12	SLES	1	-9.66127	-29.2158	34.068	CTL3	2502	2506	2507	2508	-2.700000e-01	
+2506	H12	SLES	1	-10.2316	-28.2694	33.9953	HAL3	2505	0	0	0	9.000000e-02	
+2507	H12	SLES	1	-8.6979	-29.1425	33.5267	HAL3	2505	0	0	0	9.000000e-02	
+2508	H12	SLES	1	-10.2652	-29.9945	33.5404	HAL3	2505	0	0	0	9.000000e-02	
+2509	NA	SLES	1	1.2519	-47.6243	49.6158	NA	0	0	0	0	1.000000e+00	
+2510	S	SLES	1	-0.48998	-48.1745	47.1998	SL	2511	2512	2513	2514	1.330000e+00	
+2511	OS1	SLES	1	0.0356554	-46.8155	46.9852	OSL	2510	2515	0	0	-2.800000e-01	
+2512	OS2	SLES	1	-1.06018	-47.784	48.4698	O2L	2510	0	0	0	-6.500000e-01	
+2513	OS3	SLES	1	0.848698	-48.7134	47.2692	O2L	2510	0	0	0	-6.500000e-01	
+2514	OS4	SLES	1	-1.34	-48.4729	46.0816	O2L	2510	0	0	0	-6.500000e-01	
+2515	C2	SLES	1	-0.183811	-45.9852	45.9158	CC32A	2511	2516	2517	2518	-1.100000e-01	
+2516	H2A	SLES	1	-1.27696	-45.7565	45.8079	HCA2	2515	0	0	0	9.000000e-02	
+2517	H2B	SLES	1	0.203164	-46.4428	44.9669	HCA2	2515	0	0	0	9.000000e-02	
+2518	C1	SLES	1	0.621073	-44.7287	46.3121	CC32A	2515	2519	2520	2521	-1.000000e-02	
+2519	H1B	SLES	1	0.245908	-44.3005	47.2776	HCA2	2518	0	0	0	9.000000e-02	
+2520	H1A	SLES	1	1.7063	-44.9708	46.4256	HCA2	2518	0	0	0	9.000000e-02	
+2521	O1	SLES	1	0.6284	-43.6392	45.4477	OC30A	2518	2522	0	0	-3.400000e-01	
+2522	C2	SLES	1	-0.124691	-43.734	44.2524	CC32A	2521	2523	2524	2525	-1.000000e-02	
+2523	H2A	SLES	1	-1.21367	-43.9096	44.4863	HCA2	2522	0	0	0	9.000000e-02	
+2524	H2B	SLES	1	0.23748	-44.5714	43.6112	HCA2	2522	0	0	0	9.000000e-02	
+2525	C1	SLES	1	0.238069	-42.2248	44.0038	CC32A	2522	2526	2527	2528	-1.000000e-02	
+2526	H1B	SLES	1	-0.827066	-41.9589	44.0237	HCA2	2525	0	0	0	9.000000e-02	
+2527	H1A	SLES	1	0.792486	-42.7011	43.116	HCA2	2525	0	0	0	9.000000e-02	
+2528	O1	SLES	1	0.656792	-41.06	43.3407	OC30A	2525	2529	0	0	-3.400000e-01	
+2529	C1	SLES	1	-0.0211082	-40.6863	42.1496	CTL2	2528	2530	2531	2532	-1.800000e-01	
+2530	H11	SLES	1	-1.1458	-40.704	42.1946	HAL2	2529	0	0	0	9.000000e-02	
+2531	H12	SLES	1	0.28348	-41.3513	41.3025	HAL2	2529	0	0	0	9.000000e-02	
+2532	C2	SLES	1	0.518503	-39.2648	41.9973	CTL2	2529	2533	2534	2535	-1.800000e-01	
+2533	H21	SLES	1	0.176663	-38.5703	42.8019	HAL2	2532	0	0	0	9.000000e-02	
+2534	H22	SLES	1	1.63312	-39.2238	41.9319	HAL2	2532	0	0	0	9.000000e-02	
+2535	C3	SLES	1	-0.0521241	-38.8317	40.7077	CTL2	2532	2536	2537	2538	-1.800000e-01	
+2536	H31	SLES	1	-1.16526	-38.9011	40.8473	HAL2	2535	0	0	0	9.000000e-02	
+2537	H32	SLES	1	0.329941	-39.5774	39.9569	HAL2	2535	0	0	0	9.000000e-02	
+2538	C4	SLES	1	0.233177	-37.4752	40.1495	CTL2	2535	2539	2540	2541	-1.800000e-01	
+2539	H41	SLES	1	-0.121143	-36.6689	40.8381	HAL2	2538	0	0	0	9.000000e-02	
+2540	H42	SLES	1	1.32523	-37.3271	39.9782	HAL2	2538	0	0	0	9.000000e-02	
+2541	C5	SLES	1	-0.589096	-37.5968	38.8595	CTL2	2538	2542	2543	2544	-1.800000e-01	
+2542	H51	SLES	1	-1.66356	-37.8184	39.0971	HAL2	2541	0	0	0	9.000000e-02	
+2543	H52	SLES	1	-0.233893	-38.4674	38.2477	HAL2	2541	0	0	0	9.000000e-02	
+2544	C6	SLES	1	-0.596769	-36.4371	37.9604	CTL2	2541	2545	2546	2547	-1.800000e-01	
+2545	H61	SLES	1	-1.67606	-36.1602	37.8143	HAL2	2544	0	0	0	9.000000e-02	
+2546	H62	SLES	1	-0.242321	-36.8108	36.9625	HAL2	2544	0	0	0	9.000000e-02	
+2547	C7	SLES	1	0.219079	-35.2147	38.3985	CTL2	2544	2548	2549	2550	-1.800000e-01	
+2548	H71	SLES	1	-0.137471	-34.7478	39.3468	HAL2	2547	0	0	0	9.000000e-02	
+2549	H72	SLES	1	1.31388	-35.4065	38.4842	HAL2	2547	0	0	0	9.000000e-02	
+2550	C8	SLES	1	-0.0617829	-34.3208	37.2454	CTL2	2547	2551	2552	2553	-1.800000e-01	
+2551	H81	SLES	1	-1.1799	-34.1918	37.2093	HAL2	2550	0	0	0	9.000000e-02	
+2552	H82	SLES	1	0.302254	-34.8656	36.3283	HAL2	2550	0	0	0	9.000000e-02	
+2553	C9	SLES	1	0.526095	-32.954	37.1897	CTL2	2550	2554	2555	2556	-1.800000e-01	
+2554	H91	SLES	1	0.183926	-32.3524	38.0612	HAL2	2553	0	0	0	9.000000e-02	
+2555	H92	SLES	1	1.63769	-33.0131	37.1965	HAL2	2553	0	0	0	9.000000e-02	
+2556	C10	SLES	1	-0.0435056	-32.4665	35.8591	CTL2	2553	2557	2558	2559	-1.800000e-01	
+2557	H10	SLES	1	-1.1661	-32.5002	35.8889	HAL2	2556	0	0	0	9.000000e-02	
+2558	H10	SLES	1	0.277096	-33.1557	35.031	HAL2	2556	0	0	0	9.000000e-02	
+2559	C11	SLES	1	0.355008	-31.0801	35.4696	CTL2	2556	2560	2561	2562	-1.800000e-01	
+2560	H11	SLES	1	0.0162057	-30.3967	36.2828	HAL2	2559	0	0	0	9.000000e-02	
+2561	H11	SLES	1	1.46831	-31.0561	35.4202	HAL2	2559	0	0	0	9.000000e-02	
+2562	C12	SLES	1	-0.285688	-30.7283	34.124	CTL3	2559	2563	2564	2565	-2.700000e-01	
+2563	H12	SLES	1	-0.961353	-29.8589	34.2411	HAL3	2562	0	0	0	9.000000e-02	
+2564	H12	SLES	1	0.500563	-30.523	33.3716	HAL3	2562	0	0	0	9.000000e-02	
+2565	H12	SLES	1	-0.906853	-31.5635	33.7164	HAL3	2562	0	0	0	9.000000e-02	
+2566	NA	SLES	1	16.4202	-45.039	49.2451	NA	0	0	0	0	1.000000e+00	
+2567	S	SLES	1	14.2309	-45.9138	47.3435	SL	2568	2569	2570	2571	1.330000e+00	
+2568	OS1	SLES	1	14.5161	-44.5167	46.9745	OSL	2567	2572	0	0	-2.800000e-01	
+2569	OS2	SLES	1	13.9388	-45.5244	48.705	O2L	2567	0	0	0	-6.500000e-01	
+2570	OS3	SLES	1	15.6034	-46.2907	47.0953	O2L	2567	0	0	0	-6.500000e-01	
+2571	OS4	SLES	1	13.1809	-46.3671	46.4752	O2L	2567	0	0	0	-6.500000e-01	
+2572	C2	SLES	1	13.9443	-43.7753	45.9722	CC32A	2568	2573	2574	2575	-1.100000e-01	
+2573	H2A	SLES	1	12.8376	-43.6799	46.1302	HCA2	2572	0	0	0	9.000000e-02	
+2574	H2B	SLES	1	14.1456	-44.2353	44.9685	HCA2	2572	0	0	0	9.000000e-02	
+2575	C1	SLES	1	14.658	-42.4153	46.1293	CC32A	2572	2576	2577	2578	-1.000000e-02	
+2576	H1B	SLES	1	14.4757	-41.9823	47.1469	HCA2	2575	0	0	0	9.000000e-02	
+2577	H1A	SLES	1	15.7601	-42.5247	45.979	HCA2	2575	0	0	0	9.000000e-02	
+2578	O1	SLES	1	14.3215	-41.3799	45.264	OC30A	2575	2579	0	0	-3.400000e-01	
+2579	C2	SLES	1	13.321	-41.6241	44.2924	CC32A	2578	2580	2581	2582	-1.000000e-02	
+2580	H2A	SLES	1	12.3508	-41.9111	44.7902	HCA2	2579	0	0	0	9.000000e-02	
+2581	H2B	SLES	1	13.6197	-42.4473	43.6019	HCA2	2579	0	0	0	9.000000e-02	
+2582	C1	SLES	1	13.4225	-40.0987	43.9268	CC32A	2579	2583	2584	2585	-1.000000e-02	
+2583	H1B	SLES	1	12.3688	-39.9563	44.201	HCA2	2582	0	0	0	9.000000e-02	
+2584	H1A	SLES	1	13.802	-40.5546	42.9417	HCA2	2582	0	0	0	9.000000e-02	
+2585	O1	SLES	1	13.5211	-38.9304	43.154	OC30A	2582	2586	0	0	-3.400000e-01	
+2586	C1	SLES	1	12.5356	-38.7011	42.1569	CTL2	2585	2587	2588	2589	-1.800000e-01	
+2587	H11	SLES	1	11.4659	-38.8456	42.4767	HAL2	2586	0	0	0	9.000000e-02	
+2588	H12	SLES	1	12.7079	-39.3709	41.277	HAL2	2586	0	0	0	9.000000e-02	
+2589	C2	SLES	1	12.8414	-37.2372	41.8434	CTL2	2586	2590	2591	2592	-1.800000e-01	
+2590	H21	SLES	1	12.6194	-36.5447	42.6907	HAL2	2589	0	0	0	9.000000e-02	
+2591	H22	SLES	1	13.8936	-37.0718	41.5058	HAL2	2589	0	0	0	9.000000e-02	
+2592	C3	SLES	1	11.9281	-36.9419	40.7232	CTL2	2589	2593	2594	2595	-1.800000e-01	
+2593	H31	SLES	1	10.8987	-37.1312	41.1331	HAL2	2592	0	0	0	9.000000e-02	
+2594	H32	SLES	1	12.2082	-37.6777	39.9195	HAL2	2592	0	0	0	9.000000e-02	
+2595	C4	SLES	1	11.8996	-35.5933	40.0802	CTL2	2592	2596	2597	2598	-1.800000e-01	
+2596	H41	SLES	1	11.6237	-34.7975	40.8154	HAL2	2595	0	0	0	9.000000e-02	
+2597	H42	SLES	1	12.8913	-35.3299	39.643	HAL2	2595	0	0	0	9.000000e-02	
+2598	C5	SLES	1	10.813	-35.8771	39.0344	CTL2	2595	2599	2600	2601	-1.800000e-01	
+2599	H51	SLES	1	9.86342	-36.2078	39.5334	HAL2	2598	0	0	0	9.000000e-02	
+2600	H52	SLES	1	11.1162	-36.7324	38.3749	HAL2	2598	0	0	0	9.000000e-02	
+2601	C6	SLES	1	10.445	-34.7755	38.1375	CTL2	2598	2602	2603	2604	-1.800000e-01	
+2602	H61	SLES	1	9.33646	-34.6328	38.2539	HAL2	2601	0	0	0	9.000000e-02	
+2603	H62	SLES	1	10.5928	-35.1587	37.0922	HAL2	2601	0	0	0	9.000000e-02	
+2604	C7	SLES	1	11.1836	-33.4459	38.3331	CTL2	2601	2605	2606	2607	-1.800000e-01	
+2605	H71	SLES	1	11.0102	-32.9732	39.3287	HAL2	2604	0	0	0	9.000000e-02	
+2606	H72	SLES	1	12.282	-33.5057	38.1524	HAL2	2604	0	0	0	9.000000e-02	
+2607	C8	SLES	1	10.5246	-32.6529	37.2633	CTL2	2604	2608	2609	2610	-1.800000e-01	
+2608	H81	SLES	1	9.42354	-32.6554	37.4994	HAL2	2607	0	0	0	9.000000e-02	
+2609	H82	SLES	1	10.7224	-33.2003	36.2981	HAL2	2607	0	0	0	9.000000e-02	
+2610	C9	SLES	1	10.907	-31.2325	37.0329	CTL2	2607	2611	2612	2613	-1.800000e-01	
+2611	H91	SLES	1	10.7123	-30.6286	37.9472	HAL2	2610	0	0	0	9.000000e-02	
+2612	H92	SLES	1	11.986	-31.163	36.7684	HAL2	2610	0	0	0	9.000000e-02	
+2613	C10	SLES	1	9.97799	-30.8853	35.8714	CTL2	2610	2614	2615	2616	-1.800000e-01	
+2614	H10	SLES	1	8.90869	-31.0462	36.1763	HAL2	2613	0	0	0	9.000000e-02	
+2615	H10	SLES	1	10.1733	-31.5762	35.0065	HAL2	2613	0	0	0	9.000000e-02	
+2616	C11	SLES	1	10.0954	-29.485	35.3635	CTL2	2613	2617	2618	2619	-1.800000e-01	
+2617	H11	SLES	1	9.87966	-28.8027	36.2185	HAL2	2616	0	0	0	9.000000e-02	
+2618	H11	SLES	1	11.1522	-29.3358	35.042	HAL2	2616	0	0	0	9.000000e-02	
+2619	C12	SLES	1	9.11124	-29.2815	34.2081	CTL3	2616	2620	2621	2622	-2.700000e-01	
+2620	H12	SLES	1	8.38073	-28.4905	34.4667	HAL3	2619	0	0	0	9.000000e-02	
+2621	H12	SLES	1	9.66162	-29.0274	33.2813	HAL3	2619	0	0	0	9.000000e-02	
+2622	H12	SLES	1	8.51924	-30.203	33.9851	HAL3	2619	0	0	0	9.000000e-02	
+2623	NA	SLES	1	29.9697	-37.8825	48.7829	NA	0	0	0	0	1.000000e+00	
+2624	S	SLES	1	27.5621	-39.2179	47.5203	SL	2625	2626	2627	2628	1.330000e+00	
+2625	OS1	SLES	1	27.5752	-37.8554	46.9611	OSL	2624	2629	0	0	-2.800000e-01	
+2626	OS2	SLES	1	27.5167	-38.695	48.8676	O2L	2624	0	0	0	-6.500000e-01	
+2627	OS3	SLES	1	28.8881	-39.4735	47.0068	O2L	2624	0	0	0	-6.500000e-01	
+2628	OS4	SLES	1	26.4211	-39.8862	46.9605	O2L	2624	0	0	0	-6.500000e-01	
+2629	C2	SLES	1	26.7108	-37.3108	46.046	CC32A	2625	2630	2631	2632	-1.100000e-01	
+2630	H2A	SLES	1	25.6602	-37.3156	46.4397	HCA2	2629	0	0	0	9.000000e-02	
+2631	H2B	SLES	1	26.7535	-37.8683	45.0729	HCA2	2629	0	0	0	9.000000e-02	
+2632	C1	SLES	1	27.2554	-35.8732	45.9034	CC32A	2629	2633	2634	2635	-1.000000e-02	
+2633	H1B	SLES	1	27.2376	-35.3384	46.8883	HCA2	2632	0	0	0	9.000000e-02	
+2634	H1A	SLES	1	28.305	-35.8815	45.5195	HCA2	2632	0	0	0	9.000000e-02	
+2635	O1	SLES	1	26.6091	-34.996	45.039	OC30A	2632	2636	0	0	-3.400000e-01	
+2636	C2	SLES	1	25.4664	-35.4657	44.3473	CC32A	2635	2637	2638	2639	-1.000000e-02	
+2637	H2A	SLES	1	24.6706	-35.7907	45.0771	HCA2	2636	0	0	0	9.000000e-02	
+2638	H2B	SLES	1	25.7179	-36.3319	43.6915	HCA2	2636	0	0	0	9.000000e-02	
+2639	C1	SLES	1	25.2854	-33.9959	43.8202	CC32A	2636	2640	2641	2642	-1.000000e-02	
+2640	H1B	SLES	1	24.3046	-33.9343	44.3099	HCA2	2639	0	0	0	9.000000e-02	
+2641	H1A	SLES	1	25.5041	-34.5281	42.8245	HCA2	2639	0	0	0	9.000000e-02	
+2642	O1	SLES	1	25.0624	-32.9296	42.9341	OC30A	2639	2643	0	0	-3.400000e-01	
+2643	C1	SLES	1	23.8663	-32.9338	42.1678	CTL2	2642	2644	2645	2646	-1.800000e-01	
+2644	H11	SLES	1	22.9176	-33.1511	42.7336	HAL2	2643	0	0	0	9.000000e-02	
+2645	H12	SLES	1	23.9349	-33.6859	41.3419	HAL2	2643	0	0	0	9.000000e-02	
+2646	C2	SLES	1	23.9024	-31.4962	41.6511	CTL2	2643	2647	2648	2649	-1.800000e-01	
+2647	H21	SLES	1	23.7756	-30.7311	42.4544	HAL2	2646	0	0	0	9.000000e-02	
+2648	H22	SLES	1	24.8276	-31.2624	41.07	HAL2	2646	0	0	0	9.000000e-02	
+2649	C3	SLES	1	22.7413	-31.443	40.7427	CTL2	2646	2650	2651	2652	-1.800000e-01	
+2650	H31	SLES	1	21.8566	-31.6889	41.391	HAL2	2649	0	0	0	9.000000e-02	
+2651	H32	SLES	1	22.9391	-32.2391	39.9727	HAL2	2649	0	0	0	9.000000e-02	
+2652	C4	SLES	1	22.399	-30.1962	39.9935	CTL2	2649	2653	2654	2655	-1.800000e-01	
+2653	H41	SLES	1	22.1826	-29.349	40.6901	HAL2	2652	0	0	0	9.000000e-02	
+2654	H42	SLES	1	23.2315	-29.8846	39.3198	HAL2	2652	0	0	0	9.000000e-02	
+2655	C5	SLES	1	21.1624	-30.7234	39.2532	CTL2	2652	2656	2657	2658	-1.800000e-01	
+2656	H51	SLES	1	20.3926	-31.0891	39.9837	HAL2	2655	0	0	0	9.000000e-02	
+2657	H52	SLES	1	21.4291	-31.6169	38.6296	HAL2	2655	0	0	0	9.000000e-02	
+2658	C6	SLES	1	20.4702	-29.7885	38.3588	CTL2	2655	2659	2660	2661	-1.800000e-01	
+2659	H61	SLES	1	19.4026	-29.7521	38.7079	HAL2	2658	0	0	0	9.000000e-02	
+2660	H62	SLES	1	20.442	-30.2812	37.3499	HAL2	2658	0	0	0	9.000000e-02	
+2661	C7	SLES	1	21.0509	-28.3733	38.251	CTL2	2658	2662	2663	2664	-1.800000e-01	
+2662	H71	SLES	1	21.0319	-27.8012	39.2085	HAL2	2661	0	0	0	9.000000e-02	
+2663	H72	SLES	1	22.084	-28.3371	37.8335	HAL2	2661	0	0	0	9.000000e-02	
+2664	C8	SLES	1	20.0811	-27.7955	37.285	CTL2	2661	2665	2666	2667	-1.800000e-01	
+2665	H81	SLES	1	19.0654	-27.8866	37.7628	HAL2	2664	0	0	0	9.000000e-02	
+2666	H82	SLES	1	20.14	-28.4349	36.3586	HAL2	2664	0	0	0	9.000000e-02	
+2667	C9	SLES	1	20.2145	-26.3823	36.8358	CTL2	2664	2668	2669	2670	-1.800000e-01	
+2668	H91	SLES	1	20.1403	-25.6933	37.7066	HAL2	2667	0	0	0	9.000000e-02	
+2669	H92	SLES	1	21.194	-26.231	36.3289	HAL2	2667	0	0	0	9.000000e-02	
+2670	C10	SLES	1	19.0227	-26.2847	35.8858	CTL2	2667	2671	2672	2673	-1.800000e-01	
+2671	H10	SLES	1	18.0733	-26.52	36.4386	HAL2	2670	0	0	0	9.000000e-02	
+2672	H10	SLES	1	19.1196	-27.0533	35.0713	HAL2	2670	0	0	0	9.000000e-02	
+2673	C11	SLES	1	18.8434	-24.9544	35.2294	CTL2	2670	2674	2675	2676	-1.800000e-01	
+2674	H11	SLES	1	18.7258	-24.1977	36.0398	HAL2	2673	0	0	0	9.000000e-02	
+2675	H11	SLES	1	19.7787	-24.734	34.6646	HAL2	2673	0	0	0	9.000000e-02	
+2676	C12	SLES	1	17.6184	-25.0036	34.3119	CTL3	2673	2677	2678	2679	-2.700000e-01	
+2677	H12	SLES	1	16.8614	-24.2695	34.6498	HAL3	2676	0	0	0	9.000000e-02	
+2678	H12	SLES	1	17.921	-24.8098	33.2644	HAL3	2676	0	0	0	9.000000e-02	
+2679	H12	SLES	1	17.1197	-26.0039	34.32	HAL3	2676	0	0	0	9.000000e-02	
+2680	NA	SLES	1	40.5758	-26.9263	48.2746	NA	0	0	0	0	1.000000e+00	
+2681	S	SLES	1	38.1972	-28.7154	47.713	SL	2682	2683	2684	2685	1.330000e+00	
+2682	OS1	SLES	1	37.9346	-27.4857	46.9461	OSL	2681	2686	0	0	-2.800000e-01	
+2683	OS2	SLES	1	38.3021	-27.9606	48.9417	O2L	2681	0	0	0	-6.500000e-01	
+2684	OS3	SLES	1	39.4438	-28.9216	47.0124	O2L	2681	0	0	0	-6.500000e-01	
+2685	OS4	SLES	1	37.0811	-29.5909	47.4899	O2L	2681	0	0	0	-6.500000e-01	
+2686	C2	SLES	1	36.8669	-27.2124	46.1297	CC32A	2682	2687	2688	2689	-1.100000e-01	
+2687	H2A	SLES	1	35.9051	-27.2542	46.7059	HCA2	2686	0	0	0	9.000000e-02	
+2688	H2B	SLES	1	36.8252	-27.9323	45.2697	HCA2	2686	0	0	0	9.000000e-02	
+2689	C1	SLES	1	37.1815	-25.7769	45.6564	CC32A	2686	2690	2691	2692	-1.000000e-02	
+2690	H1B	SLES	1	37.2526	-25.0745	46.527	HCA2	2689	0	0	0	9.000000e-02	
+2691	H1A	SLES	1	38.1458	-25.7464	45.0922	HCA2	2689	0	0	0	9.000000e-02	
+2692	O1	SLES	1	36.2903	-25.1466	44.7947	OC30A	2689	2693	0	0	-3.400000e-01	
+2693	C2	SLES	1	35.1241	-25.8524	44.4118	CC32A	2692	2694	2695	2696	-1.000000e-02	
+2694	H2A	SLES	1	34.5095	-26.1184	45.3189	HCA2	2693	0	0	0	9.000000e-02	
+2695	H2B	SLES	1	35.3799	-26.7936	43.8712	HCA2	2693	0	0	0	9.000000e-02	
+2696	C1	SLES	1	34.6626	-24.5321	43.6944	CC32A	2693	2697	2698	2699	-1.000000e-02	
+2697	H1B	SLES	1	33.7756	-24.4838	44.3398	HCA2	2696	0	0	0	9.000000e-02	
+2698	H1A	SLES	1	34.7857	-25.213	42.7759	HCA2	2696	0	0	0	9.000000e-02	
+2699	O1	SLES	1	34.1559	-23.6767	42.7027	OC30A	2696	2700	0	0	-3.400000e-01	
+2700	C1	SLES	1	32.8624	-23.9469	42.1813	CTL2	2699	2701	2702	2703	-1.800000e-01	
+2701	H11	SLES	1	32.057	-24.1539	42.9401	HAL2	2700	0	0	0	9.000000e-02	
+2702	H12	SLES	1	32.8964	-24.8271	41.4909	HAL2	2700	0	0	0	9.000000e-02	
+2703	C2	SLES	1	32.6191	-22.6335	41.4392	CTL2	2700	2704	2705	2706	-1.800000e-01	
+2704	H21	SLES	1	32.5229	-21.7509	42.1162	HAL2	2703	0	0	0	9.000000e-02	
+2705	H22	SLES	1	33.3968	-22.4157	40.6672	HAL2	2703	0	0	0	9.000000e-02	
+2706	C3	SLES	1	31.3289	-22.8702	40.7642	CTL2	2703	2707	2708	2709	-1.800000e-01	
+2707	H31	SLES	1	30.6034	-23.0833	41.5959	HAL2	2706	0	0	0	9.000000e-02	
+2708	H32	SLES	1	31.5042	-23.7696	40.1114	HAL2	2706	0	0	0	9.000000e-02	
+2709	C4	SLES	1	30.7035	-21.8256	39.8977	CTL2	2706	2710	2711	2712	-1.800000e-01	
+2710	H41	SLES	1	30.4914	-20.8918	40.4745	HAL2	2709	0	0	0	9.000000e-02	
+2711	H42	SLES	1	31.3651	-21.5585	39.0404	HAL2	2709	0	0	0	9.000000e-02	
+2712	C5	SLES	1	29.4455	-22.6064	39.4943	CTL2	2709	2713	2714	2715	-1.800000e-01	
+2713	H51	SLES	1	28.8618	-22.9094	40.404	HAL2	2712	0	0	0	9.000000e-02	
+2714	H52	SLES	1	29.7251	-23.5669	38.9866	HAL2	2712	0	0	0	9.000000e-02	
+2715	C6	SLES	1	28.4966	-21.9299	38.6026	CTL2	2712	2716	2717	2718	-1.800000e-01	
+2716	H61	SLES	1	27.5054	-21.9413	39.132	HAL2	2715	0	0	0	9.000000e-02	
+2717	H62	SLES	1	28.3711	-22.6005	37.7104	HAL2	2715	0	0	0	9.000000e-02	
+2718	C7	SLES	1	28.8554	-20.5062	38.16	CTL2	2715	2719	2720	2721	-1.800000e-01	
+2719	H71	SLES	1	28.9158	-19.7725	38.9982	HAL2	2718	0	0	0	9.000000e-02	
+2720	H72	SLES	1	29.7919	-20.44	37.559	HAL2	2718	0	0	0	9.000000e-02	
+2721	C8	SLES	1	27.6718	-20.2209	37.3084	CTL2	2718	2722	2723	2724	-1.800000e-01	
+2722	H81	SLES	1	26.7695	-20.3278	37.9736	HAL2	2721	0	0	0	9.000000e-02	
+2723	H82	SLES	1	27.6646	-21.0104	36.504	HAL2	2721	0	0	0	9.000000e-02	
+2724	C9	SLES	1	27.5379	-18.9087	36.6177	CTL2	2721	2725	2726	2727	-1.800000e-01	
+2725	H91	SLES	1	27.5143	-18.0825	37.3629	HAL2	2724	0	0	0	9.000000e-02	
+2726	H92	SLES	1	28.392	-18.7521	35.9211	HAL2	2724	0	0	0	9.000000e-02	
+2727	C10	SLES	1	26.2049	-19.1129	35.9008	CTL2	2724	2728	2729	2730	-1.800000e-01	
+2728	H10	SLES	1	25.3991	-19.3399	36.6501	HAL2	2727	0	0	0	9.000000e-02	
+2729	H10	SLES	1	26.2705	-20.0041	35.2191	HAL2	2727	0	0	0	9.000000e-02	
+2730	C11	SLES	1	25.7427	-17.9526	35.0807	CTL2	2727	2731	2732	2733	-1.800000e-01	
+2731	H11	SLES	1	25.6578	-17.0759	35.7642	HAL2	2730	0	0	0	9.000000e-02	
+2732	H11	SLES	1	26.5348	-17.7438	34.3247	HAL2	2730	0	0	0	9.000000e-02	
+2733	C12	SLES	1	24.4025	-18.2977	34.4254	CTL3	2730	2734	2735	2736	-2.700000e-01	
+2734	H12	SLES	1	23.6186	-17.5969	34.7727	HAL3	2733	0	0	0	9.000000e-02	
+2735	H12	SLES	1	24.501	-18.2699	33.3226	HAL3	2733	0	0	0	9.000000e-02	
+2736	H12	SLES	1	24.0516	-19.3258	34.6885	HAL3	2733	0	0	0	9.000000e-02	
+2737	NA	SLES	1	47.2432	-13.2993	47.7699	NA	0	0	0	0	1.000000e+00	
+2738	S	SLES	1	45.0785	-15.4136	47.9025	SL	2739	2740	2741	2742	1.330000e+00	
+2739	OS1	SLES	1	44.5816	-14.4243	46.9311	OSL	2738	2743	0	0	-2.800000e-01	
+2740	OS2	SLES	1	45.2029	-14.394	48.9201	O2L	2738	0	0	0	-6.500000e-01	
+2741	OS3	SLES	1	46.2665	-15.6377	47.1115	O2L	2738	0	0	0	-6.500000e-01	
+2742	OS4	SLES	1	44.0714	-16.4314	48.0116	O2L	2738	0	0	0	-6.500000e-01	
+2743	C2	SLES	1	43.4121	-14.4586	46.2153	CC32A	2739	2744	2745	2746	-1.100000e-01	
+2744	H2A	SLES	1	42.5255	-14.4721	46.9028	HCA2	2743	0	0	0	9.000000e-02	
+2745	H2B	SLES	1	43.3816	-15.3543	45.5399	HCA2	2743	0	0	0	9.000000e-02	
+2746	C1	SLES	1	43.4861	-13.1419	45.4127	CC32A	2743	2747	2748	2749	-1.000000e-02	
+2747	H1B	SLES	1	43.5489	-12.2575	46.0984	HCA2	2746	0	0	0	9.000000e-02	
+2748	H1A	SLES	1	44.3778	-13.1363	44.7388	HCA2	2746	0	0	0	9.000000e-02	
+2749	O1	SLES	1	42.4391	-12.8218	44.5551	OC30A	2746	2750	0	0	-3.400000e-01	
+2750	C2	SLES	1	41.3445	-13.7168	44.4795	CC32A	2749	2751	2752	2753	-1.000000e-02	
+2751	H2A	SLES	1	40.8626	-13.8354	45.492	HCA2	2750	0	0	0	9.000000e-02	
+2752	H2B	SLES	1	41.6682	-14.7228	44.1234	HCA2	2750	0	0	0	9.000000e-02	
+2753	C1	SLES	1	40.6443	-12.65	43.5617	CC32A	2750	2754	2755	2756	-1.000000e-02	
+2754	H1B	SLES	1	39.8265	-12.5526	44.2878	HCA2	2753	0	0	0	9.000000e-02	
+2755	H1A	SLES	1	40.7655	-13.5035	42.8006	HCA2	2753	0	0	0	9.000000e-02	
+2756	O1	SLES	1	39.934	-12.1001	42.4823	OC30A	2753	2757	0	0	-3.400000e-01	
+2757	C1	SLES	1	38.6427	-12.6182	42.196	CTL2	2756	2758	2759	2760	-1.800000e-01	
+2758	H11	SLES	1	37.9502	-12.7337	43.076	HAL2	2757	0	0	0	9.000000e-02	
+2759	H12	SLES	1	38.7247	-13.6228	41.7094	HAL2	2757	0	0	0	9.000000e-02	
+2760	C2	SLES	1	38.1561	-11.5403	41.2284	CTL2	2757	2761	2762	2763	-1.800000e-01	
+2761	H21	SLES	1	38.0111	-10.5431	41.7093	HAL2	2760	0	0	0	9.000000e-02	
+2762	H22	SLES	1	38.8186	-11.4203	40.3367	HAL2	2760	0	0	0	9.000000e-02	
+2763	C3	SLES	1	36.8485	-12.0603	40.7857	CTL2	2760	2764	2765	2766	-1.800000e-01	
+2764	H31	SLES	1	36.2428	-12.1566	41.7276	HAL2	2763	0	0	0	9.000000e-02	
+2765	H32	SLES	1	37.0762	-13.0598	40.322	HAL2	2763	0	0	0	9.000000e-02	
+2766	C4	SLES	1	36.0085	-11.3117	39.8023	CTL2	2763	2767	2768	2769	-1.800000e-01	
+2767	H41	SLES	1	35.7324	-10.3	40.1897	HAL2	2766	0	0	0	9.000000e-02	
+2768	H42	SLES	1	36.5415	-11.1758	38.8321	HAL2	2766	0	0	0	9.000000e-02	
+2769	C5	SLES	1	34.8313	-12.2938	39.7343	CTL2	2766	2770	2771	2772	-1.800000e-01	
+2770	H51	SLES	1	34.385	-12.4443	40.7533	HAL2	2769	0	0	0	9.000000e-02	
+2771	H52	SLES	1	35.1841	-13.3084	39.4111	HAL2	2769	0	0	0	9.000000e-02	
+2772	C6	SLES	1	33.7183	-11.942	38.8451	CTL2	2769	2773	2774	2775	-1.800000e-01	
+2773	H61	SLES	1	32.7941	-11.9398	39.4844	HAL2	2772	0	0	0	9.000000e-02	
+2774	H62	SLES	1	33.5954	-12.8062	38.1384	HAL2	2772	0	0	0	9.000000e-02	
+2775	C7	SLES	1	33.8404	-10.625	38.0691	CTL2	2772	2776	2777	2778	-1.800000e-01	
+2776	H71	SLES	1	33.8854	-9.71873	38.7182	HAL2	2775	0	0	0	9.000000e-02	
+2777	H72	SLES	1	34.6964	-10.5961	37.3555	HAL2	2775	0	0	0	9.000000e-02	
+2778	C8	SLES	1	32.5516	-10.668	37.3311	CTL2	2775	2779	2780	2781	-1.800000e-01	
+2779	H81	SLES	1	31.7411	-10.7181	38.1113	HAL2	2778	0	0	0	9.000000e-02	
+2780	H82	SLES	1	32.5699	-11.6149	36.72	HAL2	2778	0	0	0	9.000000e-02	
+2781	C9	SLES	1	32.1783	-9.56789	36.3999	CTL2	2778	2782	2783	2784	-1.800000e-01	
+2782	H91	SLES	1	32.119	-8.60209	36.9498	HAL2	2781	0	0	0	9.000000e-02	
+2783	H92	SLES	1	32.9315	-9.482	35.5848	HAL2	2781	0	0	0	9.000000e-02	
+2784	C10	SLES	1	30.82	-10.0705	35.9151	CTL2	2781	2785	2786	2787	-1.800000e-01	
+2785	H10	SLES	1	30.1289	-10.2075	36.7902	HAL2	2784	0	0	0	9.000000e-02	
+2786	H10	SLES	1	30.9356	-11.0804	35.4353	HAL2	2784	0	0	0	9.000000e-02	
+2787	C11	SLES	1	30.1302	-9.18184	34.9317	CTL2	2784	2788	2789	2790	-1.800000e-01	
+2788	H11	SLES	1	29.9977	-8.18772	35.4187	HAL2	2787	0	0	0	9.000000e-02	
+2789	H11	SLES	1	30.8096	-9.06548	34.0557	HAL2	2787	0	0	0	9.000000e-02	
+2790	C12	SLES	1	28.7895	-9.8078	34.5373	CTL3	2787	2791	2792	2793	-2.700000e-01	
+2791	H12	SLES	1	27.9578	-9.13495	34.8232	HAL3	2790	0	0	0	9.000000e-02	
+2792	H12	SLES	1	28.7747	-10.0194	33.4504	HAL3	2790	0	0	0	9.000000e-02	
+2793	H12	SLES	1	28.6052	-10.7815	35.0544	HAL3	2790	0	0	0	9.000000e-02	
+2794	NA	SLES	1	57.1043	1.64418	33.2983	NA	0	0	0	0	1.000000e+00	
+2795	S	SLES	1	55.4822	-0.607557	34.5118	SL	2796	2797	2798	2799	1.330000e+00	
+2796	OS1	SLES	1	54.5665	0.0495181	33.5636	OSL	2795	2800	0	0	-2.800000e-01	
+2797	OS2	SLES	1	55.6921	0.637759	35.2159	O2L	2795	0	0	0	-6.500000e-01	
+2798	OS3	SLES	1	56.4285	-0.880562	33.4548	O2L	2795	0	0	0	-6.500000e-01	
+2799	OS4	SLES	1	54.7467	-1.67631	35.1272	O2L	2795	0	0	0	-6.500000e-01	
+2800	C2	SLES	1	53.2725	-0.293442	33.2651	CC32A	2796	2801	2802	2803	-1.100000e-01	
+2801	H2A	SLES	1	52.6258	-0.239842	34.1805	HCA2	2800	0	0	0	9.000000e-02	
+2802	H2B	SLES	1	53.2223	-1.32482	32.8255	HCA2	2800	0	0	0	9.000000e-02	
+2803	C1	SLES	1	52.8824	0.785828	32.2324	CC32A	2800	2804	2805	2806	-1.000000e-02	
+2804	H1B	SLES	1	52.968	1.81251	32.6739	HCA2	2803	0	0	0	9.000000e-02	
+2805	H1A	SLES	1	53.539	0.728524	31.3297	HCA2	2803	0	0	0	9.000000e-02	
+2806	O1	SLES	1	51.6006	0.763312	31.6935	OC30A	2803	2807	0	0	-3.400000e-01	
+2807	C2	SLES	1	50.7096	-0.242648	32.1396	CC32A	2806	2808	2809	2810	-1.000000e-02	
+2808	H2A	SLES	1	50.5531	-0.164001	33.2535	HCA2	2807	0	0	0	9.000000e-02	
+2809	H2B	SLES	1	51.1013	-1.26114	31.9098	HCA2	2807	0	0	0	9.000000e-02	
+2810	C1	SLES	1	49.6024	0.478817	31.2883	CC32A	2807	2811	2812	2813	-1.000000e-02	
+2811	H1B	SLES	1	49.0111	0.65649	32.1963	HCA2	2810	0	0	0	9.000000e-02	
+2812	H1A	SLES	1	49.6643	-0.515444	30.7139	HCA2	2810	0	0	0	9.000000e-02	
+2813	O1	SLES	1	48.5359	0.661847	30.3933	OC30A	2810	2814	0	0	-3.400000e-01	
+2814	C1	SLES	1	47.3327	-0.0556061	30.6287	CTL2	2813	2815	2816	2817	-1.800000e-01	
+2815	H11	SLES	1	46.9406	-0.0306716	31.6836	HAL2	2814	0	0	0	9.000000e-02	
+2816	H12	SLES	1	47.4603	-1.13244	30.3518	HAL2	2814	0	0	0	9.000000e-02	
+2817	C2	SLES	1	46.4116	0.688909	29.6631	CTL2	2814	2818	2819	2820	-1.800000e-01	
+2818	H21	SLES	1	46.2243	1.75006	29.9555	HAL2	2817	0	0	0	9.000000e-02	
+2819	H22	SLES	1	46.7713	0.661981	28.6056	HAL2	2817	0	0	0	9.000000e-02	
+2820	C3	SLES	1	45.1505	-0.0705721	29.7584	CTL2	2817	2821	2822	2823	-1.800000e-01	
+2821	H31	SLES	1	44.8539	-0.00200562	30.8404	HAL2	2820	0	0	0	9.000000e-02	
+2822	H32	SLES	1	45.421	-1.1202	29.4569	HAL2	2820	0	0	0	9.000000e-02	
+2823	C4	SLES	1	43.9515	0.312422	28.9529	CTL2	2820	2824	2825	2826	-1.800000e-01	
+2824	H41	SLES	1	43.6122	1.34952	29.1959	HAL2	2823	0	0	0	9.000000e-02	
+2825	H42	SLES	1	44.1645	0.266707	27.8591	HAL2	2823	0	0	0	9.000000e-02	
+2826	C5	SLES	1	43.0004	-0.785032	29.449	CTL2	2823	2827	2828	2829	-1.800000e-01	
+2827	H51	SLES	1	42.8853	-0.731426	30.5643	HAL2	2826	0	0	0	9.000000e-02	
+2828	H52	SLES	1	43.4303	-1.8004	29.2426	HAL2	2826	0	0	0	9.000000e-02	
+2829	C6	SLES	1	41.6418	-0.792326	28.8945	CTL2	2826	2830	2831	2832	-1.800000e-01	
+2830	H61	SLES	1	40.9436	-0.739757	29.7736	HAL2	2829	0	0	0	9.000000e-02	
+2831	H62	SLES	1	41.4901	-1.81162	28.448	HAL2	2829	0	0	0	9.000000e-02	
+2832	C7	SLES	1	41.3044	0.29928	27.8717	CTL2	2829	2833	2834	2835	-1.800000e-01	
+2833	H71	SLES	1	41.3591	1.33595	28.2803	HAL2	2832	0	0	0	9.000000e-02	
+2834	H72	SLES	1	41.9122	0.250531	26.9385	HAL2	2832	0	0	0	9.000000e-02	
+2835	C8	SLES	1	39.8932	-0.0712677	27.5912	CTL2	2832	2836	2837	2838	-1.800000e-01	
+2836	H81	SLES	1	39.3505	-0.0213796	28.5766	HAL2	2835	0	0	0	9.000000e-02	
+2837	H82	SLES	1	39.916	-1.13052	27.2066	HAL2	2835	0	0	0	9.000000e-02	
+2838	C9	SLES	1	39.085	0.716524	26.6201	CTL2	2835	2839	2840	2841	-1.800000e-01	
+2839	H91	SLES	1	39.0033	1.77424	26.9566	HAL2	2838	0	0	0	9.000000e-02	
+2840	H92	SLES	1	39.5576	0.685989	25.6127	HAL2	2838	0	0	0	9.000000e-02	
+2841	C10	SLES	1	37.7614	-0.0423176	26.6884	CTL2	2838	2842	2843	2844	-1.800000e-01	
+2842	H10	SLES	1	37.3732	-0.0391775	27.7427	HAL2	2841	0	0	0	9.000000e-02	
+2843	H10	SLES	1	37.9235	-1.11881	26.4085	HAL2	2841	0	0	0	9.000000e-02	
+2844	C11	SLES	1	36.6787	0.492708	25.8085	CTL2	2841	2845	2846	2847	-1.800000e-01	
+2845	H11	SLES	1	36.5054	1.55386	26.1035	HAL2	2844	0	0	0	9.000000e-02	
+2846	H11	SLES	1	37.0593	0.468091	24.7612	HAL2	2844	0	0	0	9.000000e-02	
+2847	C12	SLES	1	35.4189	-0.360704	25.9802	CTL3	2844	2848	2849	2850	-2.700000e-01	
+2848	H12	SLES	1	34.5889	0.261463	26.3678	HAL3	2847	0	0	0	9.000000e-02	
+2849	H12	SLES	1	35.1461	-0.832578	25.0162	HAL3	2847	0	0	0	9.000000e-02	
+2850	H12	SLES	1	35.5641	-1.19245	26.7127	HAL3	2847	0	0	0	9.000000e-02	
+2851	NA	SLES	1	54.9729	16.0387	32.9446	NA	0	0	0	0	1.000000e+00	
+2852	S	SLES	1	53.6588	13.9016	34.6417	SL	2853	2854	2855	2856	1.330000e+00	
+2853	OS1	SLES	1	52.7015	14.1613	33.5529	OSL	2852	2857	0	0	-2.800000e-01	
+2854	OS2	SLES	1	53.6383	15.2942	35.0301	O2L	2852	0	0	0	-6.500000e-01	
+2855	OS3	SLES	1	54.6878	13.5456	33.6921	O2L	2852	0	0	0	-6.500000e-01	
+2856	OS4	SLES	1	53.0671	12.902	35.4859	O2L	2852	0	0	0	-6.500000e-01	
+2857	C2	SLES	1	51.4926	13.5532	33.3295	CC32A	2853	2858	2859	2860	-1.100000e-01	
+2858	H2A	SLES	1	50.8002	13.7142	34.1977	HCA2	2857	0	0	0	9.000000e-02	
+2859	H2B	SLES	1	51.6243	12.4534	33.1487	HCA2	2857	0	0	0	9.000000e-02	
+2860	C1	SLES	1	50.993	14.283	32.064	CC32A	2857	2861	2862	2863	-1.000000e-02	
+2861	H1B	SLES	1	50.8968	15.3844	32.2482	HCA2	2860	0	0	0	9.000000e-02	
+2862	H1A	SLES	1	51.6951	14.123	31.2092	HCA2	2860	0	0	0	9.000000e-02	
+2863	O1	SLES	1	49.7587	13.9277	31.5307	OC30A	2860	2864	0	0	-3.400000e-01	
+2864	C2	SLES	1	49.0123	12.9236	32.1936	CC32A	2863	2865	2866	2867	-1.000000e-02	
+2865	H2A	SLES	1	48.7899	13.2344	33.2545	HCA2	2864	0	0	0	9.000000e-02	
+2866	H2B	SLES	1	49.5676	11.9568	32.2188	HCA2	2864	0	0	0	9.000000e-02	
+2867	C1	SLES	1	47.8513	13.2367	31.1813	CC32A	2864	2868	2869	2870	-1.000000e-02	
+2868	H1B	SLES	1	47.1948	13.5239	32.0132	HCA2	2867	0	0	0	9.000000e-02	
+2869	H1A	SLES	1	48.0947	12.1591	30.8621	HCA2	2867	0	0	0	9.000000e-02	
+2870	O1	SLES	1	46.8157	13.0301	30.2557	OC30A	2867	2871	0	0	-3.400000e-01	
+2871	C1	SLES	1	45.7273	12.2026	30.6413	CTL2	2870	2872	2873	2874	-1.800000e-01	
+2872	H11	SLES	1	45.2835	12.41	31.6549	HAL2	2871	0	0	0	9.000000e-02	
+2873	H12	SLES	1	46.0333	11.1262	30.6316	HAL2	2871	0	0	0	9.000000e-02	
+2874	C2	SLES	1	44.7521	12.5413	29.5147	CTL2	2871	2875	2876	2877	-1.800000e-01	
+2875	H21	SLES	1	44.3888	13.5967	29.5426	HAL2	2874	0	0	0	9.000000e-02	
+2876	H22	SLES	1	45.1643	12.3261	28.4988	HAL2	2874	0	0	0	9.000000e-02	
+2877	C3	SLES	1	43.6201	11.6314	29.7736	CTL2	2874	2878	2879	2880	-1.800000e-01	
+2878	H31	SLES	1	43.2625	11.9024	30.8042	HAL2	2877	0	0	0	9.000000e-02	
+2879	H32	SLES	1	44.0642	10.5984	29.7351	HAL2	2877	0	0	0	9.000000e-02	
+2880	C4	SLES	1	42.4184	11.6159	28.8856	CTL2	2877	2881	2882	2883	-1.800000e-01	
+2881	H41	SLES	1	41.9113	12.6121	28.8694	HAL2	2880	0	0	0	9.000000e-02	
+2882	H42	SLES	1	42.6906	11.3505	27.8371	HAL2	2880	0	0	0	9.000000e-02	
+2883	C5	SLES	1	41.6243	10.526	29.6182	CTL2	2880	2884	2885	2886	-1.800000e-01	
+2884	H51	SLES	1	41.4464	10.8199	30.6868	HAL2	2883	0	0	0	9.000000e-02	
+2885	H52	SLES	1	42.2156	9.57392	29.6657	HAL2	2883	0	0	0	9.000000e-02	
+2886	C6	SLES	1	40.3127	10.1693	29.0652	CTL2	2883	2887	2888	2889	-1.800000e-01	
+2887	H61	SLES	1	39.5715	10.3125	29.8977	HAL2	2886	0	0	0	9.000000e-02	
+2888	H62	SLES	1	40.3428	9.06312	28.8736	HAL2	2886	0	0	0	9.000000e-02	
+2889	C7	SLES	1	39.8628	10.9218	27.8071	CTL2	2886	2890	2891	2892	-1.800000e-01	
+2890	H71	SLES	1	39.7362	12.0201	27.9565	HAL2	2889	0	0	0	9.000000e-02	
+2891	H72	SLES	1	40.5169	10.7549	26.9199	HAL2	2889	0	0	0	9.000000e-02	
+2892	C8	SLES	1	38.5415	10.2725	27.6063	CTL2	2889	2893	2894	2895	-1.800000e-01	
+2893	H81	SLES	1	37.9488	10.4631	28.5446	HAL2	2892	0	0	0	9.000000e-02	
+2894	H82	SLES	1	38.7468	9.17068	27.4864	HAL2	2892	0	0	0	9.000000e-02	
+2895	C9	SLES	1	37.6713	10.6695	26.4653	CTL2	2892	2896	2897	2898	-1.800000e-01	
+2896	H91	SLES	1	37.4105	11.7491	26.5382	HAL2	2895	0	0	0	9.000000e-02	
+2897	H92	SLES	1	38.1929	10.4809	25.5002	HAL2	2895	0	0	0	9.000000e-02	
+2898	C10	SLES	1	36.4788	9.74382	26.6971	CTL2	2895	2899	2900	2901	-1.800000e-01	
+2899	H10	SLES	1	36.0424	9.93081	27.7153	HAL2	2898	0	0	0	9.000000e-02	
+2900	H10	SLES	1	36.819	8.67257	26.6848	HAL2	2898	0	0	0	9.000000e-02	
+2901	C11	SLES	1	35.3722	9.87552	25.7019	CTL2	2898	2902	2903	2904	-1.800000e-01	
+2902	H11	SLES	1	35.0226	10.9338	25.7325	HAL2	2901	0	0	0	9.000000e-02	
+2903	H11	SLES	1	35.8042	9.66835	24.6955	HAL2	2901	0	0	0	9.000000e-02	
+2904	C12	SLES	1	34.2521	8.89368	26.0575	CTL3	2901	2905	2906	2907	-2.700000e-01	
+2905	H12	SLES	1	33.3177	9.44651	26.275	HAL3	2904	0	0	0	9.000000e-02	
+2906	H12	SLES	1	34.1042	8.17149	25.231	HAL3	2904	0	0	0	9.000000e-02	
+2907	H12	SLES	1	34.4869	8.29128	26.9693	HAL3	2904	0	0	0	9.000000e-02	
+2908	NA	SLES	1	49.2717	29.3684	32.6938	NA	0	0	0	0	1.000000e+00	
+2909	S	SLES	1	48.1106	27.452	34.7318	SL	2910	2911	2912	2913	1.330000e+00	
+2910	OS1	SLES	1	47.2501	27.3088	33.5451	OSL	2909	2914	0	0	-2.800000e-01	
+2911	OS2	SLES	1	47.8423	28.8716	34.7901	O2L	2909	0	0	0	-6.500000e-01	
+2912	OS3	SLES	1	49.2784	27.0803	33.9666	O2L	2909	0	0	0	-6.500000e-01	
+2913	OS4	SLES	1	47.5846	26.5703	35.7357	O2L	2909	0	0	0	-6.500000e-01	
+2914	C2	SLES	1	46.176	26.4724	33.3779	CC32A	2910	2915	2916	2917	-1.100000e-01	
+2915	H2A	SLES	1	45.3769	26.6958	34.1333	HCA2	2914	0	0	0	9.000000e-02	
+2916	H2B	SLES	1	46.4878	25.3976	33.4626	HCA2	2914	0	0	0	9.000000e-02	
+2917	C1	SLES	1	45.7152	26.8209	31.9462	CC32A	2914	2918	2919	2920	-1.000000e-02	
+2918	H1B	SLES	1	45.4377	27.904	31.8671	HCA2	2917	0	0	0	9.000000e-02	
+2919	H1A	SLES	1	46.5222	26.603	31.2044	HCA2	2917	0	0	0	9.000000e-02	
+2920	O1	SLES	1	44.6126	26.1576	31.4187	OC30A	2917	2921	0	0	-3.400000e-01	
+2921	C2	SLES	1	43.955	25.2068	32.2362	CC32A	2920	2922	2923	2924	-1.000000e-02	
+2922	H2A	SLES	1	43.5746	25.6945	33.179	HCA2	2921	0	0	0	9.000000e-02	
+2923	H2B	SLES	1	44.641	24.3752	32.5218	HCA2	2921	0	0	0	9.000000e-02	
+2924	C1	SLES	1	42.8779	25.0969	31.0966	CC32A	2921	2925	2926	2927	-1.000000e-02	
+2925	H1B	SLES	1	42.0993	25.44	31.7906	HCA2	2924	0	0	0	9.000000e-02	
+2926	H1A	SLES	1	43.3113	24.0328	31.0501	HCA2	2924	0	0	0	9.000000e-02	
+2927	O1	SLES	1	41.9914	24.5264	30.1689	OC30A	2924	2928	0	0	-3.400000e-01	
+2928	C1	SLES	1	41.0018	23.629	30.6518	CTL2	2927	2929	2930	2931	-1.800000e-01	
+2929	H11	SLES	1	40.4243	23.9699	31.556	HAL2	2928	0	0	0	9.000000e-02	
+2930	H12	SLES	1	41.4628	22.6424	30.9101	HAL2	2928	0	0	0	9.000000e-02	
+2931	C2	SLES	1	40.1161	23.5506	29.409	CTL2	2928	2932	2933	2934	-1.800000e-01	
+2932	H21	SLES	1	39.5999	24.5111	29.169	HAL2	2931	0	0	0	9.000000e-02	
+2933	H22	SLES	1	40.664	23.1964	28.502	HAL2	2931	0	0	0	9.000000e-02	
+2934	C3	SLES	1	39.1097	22.5395	29.7845	CTL2	2931	2935	2936	2937	-1.800000e-01	
+2935	H31	SLES	1	38.6056	22.9597	30.6971	HAL2	2934	0	0	0	9.000000e-02	
+2936	H32	SLES	1	39.703	21.6119	30.0152	HAL2	2934	0	0	0	9.000000e-02	
+2937	C4	SLES	1	38.0276	22.133	28.8375	CTL2	2934	2938	2939	2940	-1.800000e-01	
+2938	H41	SLES	1	37.3836	23.0029	28.5575	HAL2	2937	0	0	0	9.000000e-02	
+2939	H42	SLES	1	38.4488	21.7	27.8999	HAL2	2937	0	0	0	9.000000e-02	
+2940	C5	SLES	1	37.3282	21.1065	29.7387	CTL2	2937	2941	2942	2943	-1.800000e-01	
+2941	H51	SLES	1	36.9932	21.5871	30.6963	HAL2	2940	0	0	0	9.000000e-02	
+2942	H52	SLES	1	38.045	20.2999	30.0453	HAL2	2940	0	0	0	9.000000e-02	
+2943	C6	SLES	1	36.152	20.4246	29.1867	CTL2	2940	2944	2945	2946	-1.800000e-01	
+2944	H61	SLES	1	35.3114	20.615	29.9078	HAL2	2943	0	0	0	9.000000e-02	
+2945	H62	SLES	1	36.3659	19.3242	29.2549	HAL2	2943	0	0	0	9.000000e-02	
+2946	C7	SLES	1	35.7357	20.8048	27.7606	CTL2	2943	2947	2948	2949	-1.800000e-01	
+2947	H71	SLES	1	35.4327	21.8724	27.6462	HAL2	2946	0	0	0	9.000000e-02	
+2948	H72	SLES	1	36.5002	20.5654	26.9854	HAL2	2946	0	0	0	9.000000e-02	
+2949	C8	SLES	1	34.5549	19.9147	27.6165	CTL2	2946	2950	2951	2952	-1.800000e-01	
+2950	H81	SLES	1	33.8416	20.1983	28.4404	HAL2	2949	0	0	0	9.000000e-02	
+2951	H82	SLES	1	34.9326	18.8633	27.7663	HAL2	2949	0	0	0	9.000000e-02	
+2952	C9	SLES	1	33.7653	19.9072	26.3542	CTL2	2949	2953	2954	2955	-1.800000e-01	
+2953	H91	SLES	1	33.3414	20.9177	26.1598	HAL2	2952	0	0	0	9.000000e-02	
+2954	H92	SLES	1	34.4112	19.6078	25.4985	HAL2	2952	0	0	0	9.000000e-02	
+2955	C10	SLES	1	32.7047	18.8648	26.7025	CTL2	2952	2956	2957	2958	-1.800000e-01	
+2956	H10	SLES	1	32.1369	19.1883	27.6164	HAL2	2955	0	0	0	9.000000e-02	
+2957	H10	SLES	1	33.1988	17.8885	26.9596	HAL2	2955	0	0	0	9.000000e-02	
+2958	C11	SLES	1	31.706	18.5932	25.6249	CTL2	2955	2959	2960	2961	-1.800000e-01	
+2959	H11	SLES	1	31.2026	19.5593	25.3877	HAL2	2958	0	0	0	9.000000e-02	
+2960	H11	SLES	1	32.2711	18.2521	24.7267	HAL2	2958	0	0	0	9.000000e-02	
+2961	C12	SLES	1	30.7113	17.5354	26.1115	CTL3	2958	2962	2963	2964	-2.700000e-01	
+2962	H12	SLES	1	29.6874	17.9565	26.128	HAL3	2961	0	0	0	9.000000e-02	
+2963	H12	SLES	1	30.7629	16.6394	25.4627	HAL3	2961	0	0	0	9.000000e-02	
+2964	H12	SLES	1	30.9317	17.1895	27.1513	HAL3	2961	0	0	0	9.000000e-02	
+2965	NA	SLES	1	40.3981	40.7904	32.563	NA	0	0	0	0	1.000000e+00	
+2966	S	SLES	1	39.2132	39.0956	34.7761	SL	2967	2968	2969	2970	1.330000e+00	
+2967	OS1	SLES	1	38.5841	38.5979	33.5409	OSL	2966	2971	0	0	-2.800000e-01	
+2968	OS2	SLES	1	38.7373	40.4353	34.5124	O2L	2966	0	0	0	-6.500000e-01	
+2969	OS3	SLES	1	40.5298	38.8006	34.2597	O2L	2966	0	0	0	-6.500000e-01	
+2970	OS4	SLES	1	38.6654	38.3291	35.8597	O2L	2966	0	0	0	-6.500000e-01	
+2971	C2	SLES	1	37.6826	37.573	33.4071	CC32A	2967	2972	2973	2974	-1.100000e-01	
+2972	H2A	SLES	1	36.7488	37.786	33.9917	HCA2	2971	0	0	0	9.000000e-02	
+2973	H2B	SLES	1	38.1282	36.6003	33.746	HCA2	2971	0	0	0	9.000000e-02	
+2974	C1	SLES	1	37.4123	37.577	31.8871	CC32A	2971	2975	2976	2977	-1.000000e-02	
+2975	H1B	SLES	1	36.9981	38.5647	31.5564	HCA2	2974	0	0	0	9.000000e-02	
+2976	H1A	SLES	1	38.3509	37.3731	31.3155	HCA2	2974	0	0	0	9.000000e-02	
+2977	O1	SLES	1	36.5159	36.6508	31.3649	OC30A	2974	2978	0	0	-3.400000e-01	
+2978	C2	SLES	1	35.8795	35.7615	32.2643	CC32A	2977	2979	2980	2981	-1.000000e-02	
+2979	H2A	SLES	1	35.2864	36.3361	33.0322	HCA2	2978	0	0	0	9.000000e-02	
+2980	H2B	SLES	1	36.6233	35.1246	32.7979	HCA2	2978	0	0	0	9.000000e-02	
+2981	C1	SLES	1	35.0266	35.2673	31.0399	CC32A	2978	2982	2983	2984	-1.000000e-02	
+2982	H1B	SLES	1	34.1054	35.589	31.5436	HCA2	2981	0	0	0	9.000000e-02	
+2983	H1A	SLES	1	35.6105	34.3026	31.265	HCA2	2981	0	0	0	9.000000e-02	
+2984	O1	SLES	1	34.3921	34.3972	30.1387	OC30A	2981	2985	0	0	-3.400000e-01	
+2985	C1	SLES	1	33.4775	33.443	30.6593	CTL2	2984	2986	2987	2988	-1.800000e-01	
+2986	H11	SLES	1	32.7194	33.8345	31.3936	HAL2	2985	0	0	0	9.000000e-02	
+2987	H12	SLES	1	34.0283	32.6124	31.1684	HAL2	2985	0	0	0	9.000000e-02	
+2988	C2	SLES	1	32.8235	32.9939	29.3534	CTL2	2985	2989	2990	2991	-1.800000e-01	
+2989	H21	SLES	1	32.2197	33.7931	28.86	HAL2	2988	0	0	0	9.000000e-02	
+2990	H22	SLES	1	33.5551	32.584	28.6151	HAL2	2988	0	0	0	9.000000e-02	
+2991	C3	SLES	1	31.9261	31.9076	29.7904	CTL2	2988	2992	2993	2994	-1.800000e-01	
+2992	H31	SLES	1	31.2268	32.3901	30.5264	HAL2	2991	0	0	0	9.000000e-02	
+2993	H32	SLES	1	32.6021	31.152	30.278	HAL2	2991	0	0	0	9.000000e-02	
+2994	C4	SLES	1	31.0801	31.1593	28.8119	CTL2	2991	2995	2996	2997	-1.800000e-01	
+2995	H41	SLES	1	30.371	31.8416	28.2815	HAL2	2994	0	0	0	9.000000e-02	
+2996	H42	SLES	1	31.7043	30.6458	28.0435	HAL2	2994	0	0	0	9.000000e-02	
+2997	C5	SLES	1	30.4003	30.2044	29.8024	CTL2	2994	2998	2999	3000	-1.800000e-01	
+2998	H51	SLES	1	29.8503	30.7824	30.592	HAL2	2997	0	0	0	9.000000e-02	
+2999	H52	SLES	1	31.1672	29.6007	30.3555	HAL2	2997	0	0	0	9.000000e-02	
+3000	C6	SLES	1	29.4387	29.2431	29.2507	CTL2	2997	3001	3002	3003	-1.800000e-01	
+3001	H61	SLES	1	28.4747	29.411	29.8033	HAL2	3000	0	0	0	9.000000e-02	
+3002	H62	SLES	1	29.7952	28.2259	29.566	HAL2	3000	0	0	0	9.000000e-02	
+3003	C7	SLES	1	29.2065	29.2867	27.7355	CTL2	3000	3004	3005	3006	-1.800000e-01	
+3004	H71	SLES	1	28.7751	30.2485	27.3704	HAL2	3003	0	0	0	9.000000e-02	
+3005	H72	SLES	1	30.1119	29.0485	27.1303	HAL2	3003	0	0	0	9.000000e-02	
+3006	C8	SLES	1	28.2048	28.1953	27.621	CTL2	3003	3007	3008	3009	-1.800000e-01	
+3007	H81	SLES	1	27.3351	28.4937	28.2713	HAL2	3006	0	0	0	9.000000e-02	
+3008	H82	SLES	1	28.701	27.2682	28.0269	HAL2	3006	0	0	0	9.000000e-02	
+3009	C9	SLES	1	27.6375	27.8279	26.2944	CTL2	3006	3010	3011	3012	-1.800000e-01	
+3010	H91	SLES	1	27.1092	28.6996	25.8473	HAL2	3009	0	0	0	9.000000e-02	
+3011	H92	SLES	1	28.4488	27.4971	25.6077	HAL2	3009	0	0	0	9.000000e-02	
+3012	C10	SLES	1	26.6961	26.6973	26.7042	CTL2	3009	3013	3014	3015	-1.800000e-01	
+3013	H10	SLES	1	25.9483	27.0752	27.4527	HAL2	3012	0	0	0	9.000000e-02	
+3014	H10	SLES	1	27.2779	25.882	27.2144	HAL2	3012	0	0	0	9.000000e-02	
+3015	C11	SLES	1	25.933	26.0707	25.5827	CTL2	3012	3016	3017	3018	-1.800000e-01	
+3016	H11	SLES	1	25.3404	26.8781	25.0928	HAL2	3015	0	0	0	9.000000e-02	
+3017	H11	SLES	1	26.6782	25.678	24.8527	HAL2	3015	0	0	0	9.000000e-02	
+3018	C12	SLES	1	25.0361	24.961	26.1385	CTL3	3015	3019	3020	3021	-2.700000e-01	
+3019	H12	SLES	1	23.9729	25.1957	25.9368	HAL3	3018	0	0	0	9.000000e-02	
+3020	H12	SLES	1	25.3196	23.9865	25.6955	HAL3	3018	0	0	0	9.000000e-02	
+3021	H12	SLES	1	25.1341	24.8485	27.2463	HAL3	3018	0	0	0	9.000000e-02	
+3022	NA	SLES	1	28.9318	49.5872	32.5611	NA	0	0	0	0	1.000000e+00	
+3023	S	SLES	1	27.5829	48.0161	34.7716	SL	3024	3025	3026	3027	1.330000e+00	
+3024	OS1	SLES	1	27.2934	47.2612	33.5404	OSL	3023	3028	0	0	-2.800000e-01	
+3025	OS2	SLES	1	26.9818	49.208	34.2159	O2L	3023	0	0	0	-6.500000e-01	
+3026	OS3	SLES	1	29.0049	47.8875	34.5514	O2L	3023	0	0	0	-6.500000e-01	
+3027	OS4	SLES	1	26.9446	47.3141	35.8495	O2L	3023	0	0	0	-6.500000e-01	
+3028	C2	SLES	1	26.5944	46.0878	33.415	CC32A	3024	3029	3030	3031	-1.100000e-01	
+3029	H2A	SLES	1	25.5415	46.2111	33.7825	HCA2	3028	0	0	0	9.000000e-02	
+3030	H2B	SLES	1	27.0982	45.2588	33.9793	HCA2	3028	0	0	0	9.000000e-02	
+3031	C1	SLES	1	26.6376	45.8477	31.8905	CC32A	3028	3032	3033	3034	-1.000000e-02	
+3032	H1B	SLES	1	26.1604	46.6978	31.3373	HCA2	3031	0	0	0	9.000000e-02	
+3033	H1A	SLES	1	27.6913	45.7358	31.535	HCA2	3031	0	0	0	9.000000e-02	
+3034	O1	SLES	1	26.0074	44.7211	31.373	OC30A	3031	3035	0	0	-3.400000e-01	
+3035	C2	SLES	1	25.3381	43.8601	32.2761	CC32A	3034	3036	3037	3038	-1.000000e-02	
+3036	H2A	SLES	1	24.5263	44.4189	32.824	HCA2	3035	0	0	0	9.000000e-02	
+3037	H2B	SLES	1	26.0432	43.4356	33.0285	HCA2	3035	0	0	0	9.000000e-02	
+3038	C1	SLES	1	24.829	43.0716	31.0152	CC32A	3035	3039	3040	3041	-1.000000e-02	
+3039	H1B	SLES	1	23.7889	43.2926	31.2889	HCA2	3038	0	0	0	9.000000e-02	
+3040	H1A	SLES	1	25.4885	42.2593	31.4923	HCA2	3038	0	0	0	9.000000e-02	
+3041	O1	SLES	1	24.5208	41.9955	30.1672	OC30A	3038	3042	0	0	-3.400000e-01	
+3042	C1	SLES	1	23.6674	40.9741	30.6634	CTL2	3041	3043	3044	3045	-1.800000e-01	
+3043	H11	SLES	1	22.7288	41.3213	31.1789	HAL2	3042	0	0	0	9.000000e-02	
+3044	H12	SLES	1	24.2183	40.3239	31.3889	HAL2	3042	0	0	0	9.000000e-02	
+3045	C2	SLES	1	23.3609	40.2532	29.3514	CTL2	3042	3046	3047	3048	-1.800000e-01	
+3046	H21	SLES	1	22.7599	40.8654	28.6369	HAL2	3045	0	0	0	9.000000e-02	
+3047	H22	SLES	1	24.2773	39.8828	28.8304	HAL2	3045	0	0	0	9.000000e-02	
+3048	C3	SLES	1	22.56	39.0948	29.7908	CTL2	3045	3049	3050	3051	-1.800000e-01	
+3049	H31	SLES	1	21.665	39.5412	30.3037	HAL2	3048	0	0	0	9.000000e-02	
+3050	H32	SLES	1	23.2258	38.5367	30.5056	HAL2	3048	0	0	0	9.000000e-02	
+3051	C4	SLES	1	22.0448	38.0913	28.8107	CTL2	3048	3052	3053	3054	-1.800000e-01	
+3052	H41	SLES	1	21.3661	38.5665	28.0602	HAL2	3051	0	0	0	9.000000e-02	
+3053	H42	SLES	1	22.8781	37.5974	28.2579	HAL2	3051	0	0	0	9.000000e-02	
+3054	C5	SLES	1	21.3246	37.1706	29.805	CTL2	3051	3055	3056	3057	-1.800000e-01	
+3055	H51	SLES	1	20.5496	37.743	30.381	HAL2	3054	0	0	0	9.000000e-02	
+3056	H52	SLES	1	22.0434	36.785	30.5751	HAL2	3054	0	0	0	9.000000e-02	
+3057	C6	SLES	1	20.6422	35.9947	29.2528	CTL2	3054	3058	3059	3060	-1.800000e-01	
+3058	H61	SLES	1	19.5729	36.0645	29.5912	HAL2	3057	0	0	0	9.000000e-02	
+3059	H62	SLES	1	21.0708	35.1037	29.7856	HAL2	3057	0	0	0	9.000000e-02	
+3060	C7	SLES	1	20.7156	35.8002	27.7335	CTL2	3057	3061	3062	3063	-1.800000e-01	
+3061	H71	SLES	1	20.2325	36.6178	27.1479	HAL2	3060	0	0	0	9.000000e-02	
+3062	H72	SLES	1	21.7488	35.6449	27.345	HAL2	3060	0	0	0	9.000000e-02	
+3063	C8	SLES	1	19.9252	34.5473	27.6197	CTL2	3060	3064	3065	3066	-1.800000e-01	
+3064	H81	SLES	1	18.9089	34.7735	28.0487	HAL2	3063	0	0	0	9.000000e-02	
+3065	H82	SLES	1	20.458	33.7802	28.2508	HAL2	3063	0	0	0	9.000000e-02	
+3066	C9	SLES	1	19.6952	33.9184	26.2898	CTL2	3063	3067	3068	3069	-1.800000e-01	
+3067	H91	SLES	1	19.1477	34.6205	25.622	HAL2	3066	0	0	0	9.000000e-02	
+3068	H92	SLES	1	20.667	33.6458	25.8203	HAL2	3066	0	0	0	9.000000e-02	
+3069	C10	SLES	1	18.8635	32.7056	26.7021	CTL2	3066	3070	3071	3072	-1.800000e-01	
+3070	H10	SLES	1	17.9341	33.0433	27.2354	HAL2	3069	0	0	0	9.000000e-02	
+3071	H10	SLES	1	19.4421	32.076	27.4317	HAL2	3069	0	0	0	9.000000e-02	
+3072	C11	SLES	1	18.4399	31.8167	25.5783	CTL2	3069	3073	3074	3075	-1.800000e-01	
+3073	H11	SLES	1	17.848	32.4394	24.8677	HAL2	3072	0	0	0	9.000000e-02	
+3074	H11	SLES	1	19.3653	31.4666	25.0649	HAL2	3072	0	0	0	9.000000e-02	
+3075	C12	SLES	1	17.6189	30.651	26.1368	CTL3	3072	3076	3077	3078	-2.700000e-01	
+3076	H12	SLES	1	16.5955	30.6709	25.7145	HAL3	3075	0	0	0	9.000000e-02	
+3077	H12	SLES	1	18.1231	29.6906	25.9135	HAL3	3075	0	0	0	9.000000e-02	
+3078	H12	SLES	1	17.5074	30.702	27.2479	HAL3	3075	0	0	0	9.000000e-02	
+3079	NA	SLES	1	15.6021	55.1998	32.6883	NA	0	0	0	0	1.000000e+00	
+3080	S	SLES	1	14.0324	53.5908	34.7185	SL	3081	3082	3083	3084	1.330000e+00	
+3081	OS1	SLES	1	14.1459	52.7095	33.5438	OSL	3080	3085	0	0	-2.800000e-01	
+3082	OS2	SLES	1	13.4044	54.6203	33.9208	O2L	3080	0	0	0	-6.500000e-01	
+3083	OS3	SLES	1	15.4702	53.6876	34.8218	O2L	3080	0	0	0	-6.500000e-01	
+3084	OS4	SLES	1	13.2763	52.8726	35.7056	O2L	3080	0	0	0	-6.500000e-01	
+3085	C2	SLES	1	13.6752	51.4292	33.4011	CC32A	3081	3086	3087	3088	-1.100000e-01	
+3086	H2A	SLES	1	12.5599	51.4001	33.5201	HCA2	3085	0	0	0	9.000000e-02	
+3087	H2B	SLES	1	14.154	50.7406	34.1469	HCA2	3085	0	0	0	9.000000e-02	
+3088	C1	SLES	1	14.0996	51.0883	31.9564	CC32A	3085	3089	3090	3091	-1.000000e-02	
+3089	H1B	SLES	1	13.6408	51.8029	31.2248	HCA2	3088	0	0	0	9.000000e-02	
+3090	H1A	SLES	1	15.2112	51.1296	31.848	HCA2	3088	0	0	0	9.000000e-02	
+3091	O1	SLES	1	13.7776	49.8367	31.4426	OC30A	3088	3092	0	0	-3.400000e-01	
+3092	C2	SLES	1	13.0549	48.9441	32.2707	CC32A	3091	3093	3094	3095	-1.000000e-02	
+3093	H2A	SLES	1	12.0662	49.397	32.5687	HCA2	3092	0	0	0	9.000000e-02	
+3094	H2B	SLES	1	13.6248	48.7009	33.1979	HCA2	3092	0	0	0	9.000000e-02	
+3095	C1	SLES	1	12.9688	47.9906	31.024	CC32A	3092	3096	3097	3098	-1.000000e-02	
+3096	H1B	SLES	1	11.8727	48.0528	31.0441	HCA2	3095	0	0	0	9.000000e-02	
+3097	H1A	SLES	1	13.6148	47.3382	31.7165	HCA2	3095	0	0	0	9.000000e-02	
+3098	O1	SLES	1	13.0245	46.8186	30.2524	OC30A	3095	3099	0	0	-3.400000e-01	
+3099	C1	SLES	1	12.241	45.7073	30.6638	CTL2	3098	3100	3101	3102	-1.800000e-01	
+3100	H11	SLES	1	11.1689	45.9285	30.9264	HAL2	3099	0	0	0	9.000000e-02	
+3101	H12	SLES	1	12.7021	45.2144	31.5566	HAL2	3099	0	0	0	9.000000e-02	
+3102	C2	SLES	1	12.3516	44.8506	29.4034	CTL2	3099	3103	3104	3105	-1.800000e-01	
+3103	H21	SLES	1	11.8455	45.2988	28.5147	HAL2	3102	0	0	0	9.000000e-02	
+3104	H22	SLES	1	13.407	44.6026	29.1332	HAL2	3102	0	0	0	9.000000e-02	
+3105	C3	SLES	1	11.6519	43.6094	29.7857	CTL2	3102	3106	3107	3108	-1.800000e-01	
+3106	H31	SLES	1	10.6077	43.9352	30.0442	HAL2	3105	0	0	0	9.000000e-02	
+3107	H32	SLES	1	12.2123	43.2255	30.6825	HAL2	3105	0	0	0	9.000000e-02	
+3108	C4	SLES	1	11.5277	42.4642	28.8338	CTL2	3105	3109	3110	3111	-1.800000e-01	
+3109	H41	SLES	1	10.9753	42.7619	27.9086	HAL2	3108	0	0	0	9.000000e-02	
+3110	H42	SLES	1	12.5286	42.0783	28.5286	HAL2	3108	0	0	0	9.000000e-02	
+3111	C5	SLES	1	10.7441	41.511	29.7462	CTL2	3108	3112	3113	3114	-1.800000e-01	
+3112	H51	SLES	1	9.78241	41.9855	30.0779	HAL2	3111	0	0	0	9.000000e-02	
+3113	H52	SLES	1	11.3174	41.3096	30.6891	HAL2	3111	0	0	0	9.000000e-02	
+3114	C6	SLES	1	10.387	40.1996	29.193	CTL2	3111	3115	3116	3117	-1.800000e-01	
+3115	H61	SLES	1	9.27042	40.1131	29.286	HAL2	3114	0	0	0	9.000000e-02	
+3116	H62	SLES	1	10.8097	39.4351	29.8988	HAL2	3114	0	0	0	9.000000e-02	
+3117	C7	SLES	1	10.8325	39.9091	27.7547	CTL2	3114	3118	3119	3120	-1.800000e-01	
+3118	H71	SLES	1	10.3802	40.5884	26.994	HAL2	3117	0	0	0	9.000000e-02	
+3119	H72	SLES	1	11.9384	39.9019	27.6146	HAL2	3117	0	0	0	9.000000e-02	
+3120	C8	SLES	1	10.283	38.536	27.6125	CTL2	3117	3121	3122	3123	-1.800000e-01	
+3121	H81	SLES	1	9.17371	38.6188	27.7877	HAL2	3120	0	0	0	9.000000e-02	
+3122	H82	SLES	1	10.7653	37.9182	28.4225	HAL2	3120	0	0	0	9.000000e-02	
+3123	C9	SLES	1	10.4576	37.7814	26.3409	CTL2	3120	3124	3125	3126	-1.800000e-01	
+3124	H91	SLES	1	9.97908	38.3303	25.4992	HAL2	3123	0	0	0	9.000000e-02	
+3125	H92	SLES	1	11.5402	37.6425	26.1219	HAL2	3123	0	0	0	9.000000e-02	
+3126	C10	SLES	1	9.74249	36.4795	26.6963	CTL2	3123	3127	3128	3129	-1.800000e-01	
+3127	H10	SLES	1	8.67656	36.6942	26.9791	HAL2	3126	0	0	0	9.000000e-02	
+3128	H10	SLES	1	10.2262	36.0117	27.5967	HAL2	3126	0	0	0	9.000000e-02	
+3129	C11	SLES	1	9.72227	35.4518	25.612	CTL2	3126	3130	3131	3132	-1.800000e-01	
+3130	H11	SLES	1	9.22242	35.9119	24.7279	HAL2	3129	0	0	0	9.000000e-02	
+3131	H11	SLES	1	10.7816	35.2257	25.3489	HAL2	3129	0	0	0	9.000000e-02	
+3132	C12	SLES	1	8.97717	34.2087	26.1065	CTL3	3129	3133	3134	3135	-2.700000e-01	
+3133	H12	SLES	1	8.08554	34.0249	25.4761	HAL3	3132	0	0	0	9.000000e-02	
+3134	H12	SLES	1	9.65525	33.3332	26.1019	HAL3	3132	0	0	0	9.000000e-02	
+3135	H12	SLES	1	8.60915	34.3218	27.1559	HAL3	3132	0	0	0	9.000000e-02	
+3136	NA	SLES	1	1.2519	57.2544	32.9359	NA	0	0	0	0	1.000000e+00	
+3137	S	SLES	1	-0.48998	55.4372	34.6204	SL	3138	3139	3140	3141	1.330000e+00	
+3138	OS1	SLES	1	0.0356554	54.5718	33.5508	OSL	3137	3142	0	0	-2.800000e-01	
+3139	OS2	SLES	1	-1.06018	56.3418	33.6472	O2L	3137	0	0	0	-6.500000e-01	
+3140	OS3	SLES	1	0.848698	55.7667	35.0524	O2L	3137	0	0	0	-6.500000e-01	
+3141	OS4	SLES	1	-1.34	54.618	35.438	O2L	3137	0	0	0	-6.500000e-01	
+3142	C2	SLES	1	-0.183811	53.2305	33.3664	CC32A	3138	3143	3144	3145	-1.100000e-01	
+3143	H2A	SLES	1	-1.27696	53.0227	33.2223	HCA2	3142	0	0	0	9.000000e-02	
+3144	H2B	SLES	1	0.203164	52.6376	34.2372	HCA2	3142	0	0	0	9.000000e-02	
+3145	C1	SLES	1	0.621073	52.9455	32.0802	CC32A	3142	3146	3147	3148	-1.000000e-02	
+3146	H1B	SLES	1	0.245908	53.5675	31.2266	HCA2	3145	0	0	0	9.000000e-02	
+3147	H1A	SLES	1	1.7063	53.1649	32.2331	HCA2	3145	0	0	0	9.000000e-02	
+3148	O1	SLES	1	0.6284	51.6522	31.5688	OC30A	3145	3149	0	0	-3.400000e-01	
+3149	C2	SLES	1	-0.124691	50.6644	32.2485	CC32A	3148	3150	3151	3152	-1.000000e-02	
+3150	H2A	SLES	1	-1.21367	50.9548	32.2837	HCA2	3149	0	0	0	9.000000e-02	
+3151	H2B	SLES	1	0.23748	50.5278	33.2943	HCA2	3149	0	0	0	9.000000e-02	
+3152	C1	SLES	1	0.238069	49.6946	31.0659	CC32A	3149	3153	3154	3155	-1.000000e-02	
+3153	H1B	SLES	1	-0.827066	49.5788	30.8256	HCA2	3152	0	0	0	9.000000e-02	
+3154	H1A	SLES	1	0.792486	49.1638	31.9222	HCA2	3152	0	0	0	9.000000e-02	
+3155	O1	SLES	1	0.656792	48.5378	30.3887	OC30A	3152	3156	0	0	-3.400000e-01	
+3156	C1	SLES	1	-0.0211082	47.3195	30.6605	CTL2	3155	3157	3158	3159	-1.800000e-01	
+3157	H11	SLES	1	-1.1458	47.3673	30.6534	HAL2	3156	0	0	0	9.000000e-02	
+3158	H12	SLES	1	0.28348	46.9184	31.66	HAL2	3156	0	0	0	9.000000e-02	
+3159	C2	SLES	1	0.518503	46.4768	29.5057	CTL2	3156	3160	3161	3162	-1.800000e-01	
+3160	H21	SLES	1	0.176663	46.8264	28.5019	HAL2	3159	0	0	0	9.000000e-02	
+3161	H22	SLES	1	1.63312	46.3997	29.5028	HAL2	3159	0	0	0	9.000000e-02	
+3162	C3	SLES	1	-0.0521241	45.1435	29.7754	CTL2	3159	3163	3164	3165	-1.800000e-01	
+3163	H31	SLES	1	-1.16526	45.299	29.7657	HAL2	3162	0	0	0	9.000000e-02	
+3164	H32	SLES	1	0.329941	44.8661	30.7966	HAL2	3162	0	0	0	9.000000e-02	
+3165	C4	SLES	1	0.233177	43.9819	28.8797	CTL2	3162	3166	3167	3168	-1.800000e-01	
+3166	H41	SLES	1	-0.121143	44.175	27.8372	HAL2	3165	0	0	0	9.000000e-02	
+3167	H42	SLES	1	1.32523	43.7594	28.8371	HAL2	3165	0	0	0	9.000000e-02	
+3168	C5	SLES	1	-0.589096	42.9254	29.63	CTL2	3165	3169	3170	3171	-1.800000e-01	
+3169	H51	SLES	1	-1.66356	43.242	29.7031	HAL2	3168	0	0	0	9.000000e-02	
+3170	H52	SLES	1	-0.233893	42.8309	30.6899	HAL2	3168	0	0	0	9.000000e-02	
+3171	C6	SLES	1	-0.596769	41.567	29.0752	CTL2	3168	3172	3173	3174	-1.800000e-01	
+3172	H61	SLES	1	-1.67606	41.302	28.9085	HAL2	3171	0	0	0	9.000000e-02	
+3173	H62	SLES	1	-0.242321	40.8896	29.8979	HAL2	3171	0	0	0	9.000000e-02	
+3174	C7	SLES	1	0.219079	41.3351	27.7976	CTL2	3171	3175	3176	3177	-1.800000e-01	
+3175	H71	SLES	1	-0.137471	41.923	26.919	HAL2	3174	0	0	0	9.000000e-02	
+3176	H72	SLES	1	1.31388	41.5053	27.9209	HAL2	3174	0	0	0	9.000000e-02	
+3177	C8	SLES	1	-0.0617829	39.8896	27.6	CTL2	3174	3178	3179	3180	-1.800000e-01	
+3178	H81	SLES	1	-1.1799	39.7938	27.5063	HAL2	3177	0	0	0	9.000000e-02	
+3179	H82	SLES	1	0.302254	39.3677	28.5303	HAL2	3177	0	0	0	9.000000e-02	
+3180	C9	SLES	1	0.526095	39.1579	26.4442	CTL2	3177	3181	3182	3183	-1.800000e-01	
+3181	H91	SLES	1	0.183926	39.6119	25.4874	HAL2	3180	0	0	0	9.000000e-02	
+3182	H92	SLES	1	1.63769	39.1934	26.4919	HAL2	3180	0	0	0	9.000000e-02	
+3183	C10	SLES	1	-0.0435056	37.7618	26.6873	CTL2	3180	3184	3185	3186	-1.800000e-01	
+3184	H10	SLES	1	-1.1661	37.8045	26.7015	HAL2	3183	0	0	0	9.000000e-02	
+3185	H10	SLES	1	0.277096	37.3893	27.6982	HAL2	3183	0	0	0	9.000000e-02	
+3186	C11	SLES	1	0.355008	36.7314	25.6813	CTL2	3183	3187	3188	3189	-1.800000e-01	
+3187	H11	SLES	1	0.0162057	37.0938	24.6829	HAL2	3186	0	0	0	9.000000e-02	
+3188	H11	SLES	1	1.46831	36.6765	25.6853	HAL2	3186	0	0	0	9.000000e-02	
+3189	C12	SLES	1	-0.285688	35.3902	26.0495	CTL3	3186	3190	3191	3192	-2.700000e-01	
+3190	H12	SLES	1	-0.961353	35.0569	25.238	HAL3	3189	0	0	0	9.000000e-02	
+3191	H12	SLES	1	0.500563	34.6359	26.2478	HAL3	3189	0	0	0	9.000000e-02	
+3192	H12	SLES	1	-0.906853	35.4548	26.9765	HAL3	3189	0	0	0	9.000000e-02	
+3193	NA	SLES	1	-13.2018	55.5862	33.287	NA	0	0	0	0	1.000000e+00	
+3194	S	SLES	1	-14.9719	53.4395	34.4842	SL	3195	3196	3197	3198	1.330000e+00	
+3195	OS1	SLES	1	-14.0775	52.7205	33.5609	OSL	3194	3199	0	0	-2.800000e-01	
+3196	OS2	SLES	1	-15.4371	54.2931	33.4138	O2L	3194	0	0	0	-6.500000e-01	
+3197	OS3	SLES	1	-13.843	53.9496	35.2277	O2L	3194	0	0	0	-6.500000e-01	
+3198	OS4	SLES	1	-15.8455	52.459	35.0648	O2L	3194	0	0	0	-6.500000e-01	
+3199	C2	SLES	1	-14.0276	51.3724	33.3132	CC32A	3195	3200	3201	3202	-1.100000e-01	
+3200	H2A	SLES	1	-15.0082	51.0059	32.9094	HCA2	3199	0	0	0	9.000000e-02	
+3201	H2B	SLES	1	-13.7645	50.8033	34.244	HCA2	3199	0	0	0	9.000000e-02	
+3202	C1	SLES	1	-12.9088	51.28	32.2534	CC32A	3199	3203	3204	3205	-1.000000e-02	
+3203	H1B	SLES	1	-13.1693	51.8788	31.3424	HCA2	3202	0	0	0	9.000000e-02	
+3204	H1A	SLES	1	-11.9398	51.6563	32.664	HCA2	3202	0	0	0	9.000000e-02	
+3205	O1	SLES	1	-12.5728	50.0307	31.7431	OC30A	3202	3206	0	0	-3.400000e-01	
+3206	C2	SLES	1	-13.2939	48.9056	32.2111	CC32A	3205	3207	3208	3209	-1.000000e-02	
+3207	H2A	SLES	1	-14.3931	49.0224	31.9883	HCA2	3206	0	0	0	9.000000e-02	
+3208	H2B	SLES	1	-13.1694	48.7742	33.3114	HCA2	3206	0	0	0	9.000000e-02	
+3209	C1	SLES	1	-12.5124	48.064	31.1379	CC32A	3206	3210	3211	3212	-1.000000e-02	
+3210	H1B	SLES	1	-13.4585	47.7975	30.6485	HCA2	3209	0	0	0	9.000000e-02	
+3211	H1A	SLES	1	-12.0954	47.5829	32.0955	HCA2	3209	0	0	0	9.000000e-02	
+3212	O1	SLES	1	-11.7652	47.0213	30.5665	OC30A	3209	3213	0	0	-3.400000e-01	
+3213	C1	SLES	1	-12.2815	45.7008	30.6538	CTL2	3212	3214	3215	3216	-1.800000e-01	
+3214	H11	SLES	1	-13.3658	45.5748	30.3784	HAL2	3213	0	0	0	9.000000e-02	
+3215	H12	SLES	1	-12.1586	45.3019	31.6921	HAL2	3213	0	0	0	9.000000e-02	
+3216	C2	SLES	1	-11.3575	45.0107	29.6513	CTL2	3213	3217	3218	3219	-1.800000e-01	
+3217	H21	SLES	1	-11.5068	45.3533	28.5992	HAL2	3216	0	0	0	9.000000e-02	
+3218	H22	SLES	1	-10.2758	45.1067	29.9142	HAL2	3216	0	0	0	9.000000e-02	
+3219	C3	SLES	1	-11.7518	43.5934	29.7607	CTL2	3216	3220	3221	3222	-1.800000e-01	
+3220	H31	SLES	1	-12.8418	43.5756	29.487	HAL2	3219	0	0	0	9.000000e-02	
+3221	H32	SLES	1	-11.5797	43.3273	30.8403	HAL2	3219	0	0	0	9.000000e-02	
+3222	C4	SLES	1	-11.0806	42.5362	28.9453	CTL2	3219	3223	3224	3225	-1.800000e-01	
+3223	H41	SLES	1	-11.2075	42.7245	27.8507	HAL2	3222	0	0	0	9.000000e-02	
+3224	H42	SLES	1	-9.98776	42.4874	29.1624	HAL2	3222	0	0	0	9.000000e-02	
+3225	C5	SLES	1	-11.8736	41.3292	29.4644	CTL2	3222	3226	3227	3228	-1.800000e-01	
+3226	H51	SLES	1	-12.9719	41.472	29.2823	HAL2	3225	0	0	0	9.000000e-02	
+3227	H52	SLES	1	-11.7658	41.2374	30.5773	HAL2	3225	0	0	0	9.000000e-02	
+3228	C6	SLES	1	-11.5312	40.0154	28.9076	CTL2	3225	3229	3230	3231	-1.800000e-01	
+3229	H61	SLES	1	-12.4839	39.5957	28.4845	HAL2	3228	0	0	0	9.000000e-02	
+3230	H62	SLES	1	-11.2743	39.3603	29.7829	HAL2	3228	0	0	0	9.000000e-02	
+3231	C7	SLES	1	-10.4125	39.9768	27.8594	CTL2	3228	3232	3233	3234	-1.800000e-01	
+3232	H71	SLES	1	-10.6438	40.5459	26.9282	HAL2	3231	0	0	0	9.000000e-02	
+3233	H72	SLES	1	-9.41933	40.3074	28.2429	HAL2	3231	0	0	0	9.000000e-02	
+3234	C8	SLES	1	-10.4015	38.517	27.5829	CTL2	3231	3235	3236	3237	-1.800000e-01	
+3235	H81	SLES	1	-11.4359	38.2546	27.2235	HAL2	3234	0	0	0	9.000000e-02	
+3236	H82	SLES	1	-10.1858	38.0115	28.567	HAL2	3234	0	0	0	9.000000e-02	
+3237	C9	SLES	1	-9.44892	37.9438	26.5925	CTL2	3234	3238	3239	3240	-1.800000e-01	
+3238	H91	SLES	1	-9.62644	38.387	25.5872	HAL2	3237	0	0	0	9.000000e-02	
+3239	H92	SLES	1	-8.40022	38.148	26.9051	HAL2	3237	0	0	0	9.000000e-02	
+3240	C10	SLES	1	-9.82591	36.4661	26.6755	CTL2	3237	3241	3242	3243	-1.800000e-01	
+3241	H10	SLES	1	-10.9123	36.3342	26.4215	HAL2	3240	0	0	0	9.000000e-02	
+3242	H10	SLES	1	-9.69491	36.0972	27.7292	HAL2	3240	0	0	0	9.000000e-02	
+3243	C11	SLES	1	-9.04161	35.5614	25.7817	CTL2	3240	3244	3245	3246	-1.800000e-01	
+3244	H11	SLES	1	-9.19135	35.9169	24.7357	HAL2	3243	0	0	0	9.000000e-02	
+3245	H11	SLES	1	-7.96639	35.6789	26.0511	HAL2	3243	0	0	0	9.000000e-02	
+3246	C12	SLES	1	-9.52492	34.1206	25.9698	CTL3	3243	3247	3248	3249	-2.700000e-01	
+3247	H12	SLES	1	-9.92874	33.7282	25.0164	HAL3	3246	0	0	0	9.000000e-02	
+3248	H12	SLES	1	-8.69552	33.4877	26.3413	HAL3	3246	0	0	0	9.000000e-02	
+3249	H12	SLES	1	-10.3479	34.0419	26.7222	HAL3	3246	0	0	0	9.000000e-02	
+3250	NA	SLES	1	-26.8144	50.2565	33.7177	NA	0	0	0	0	1.000000e+00	
+3251	S	SLES	1	-28.4116	47.7541	34.3189	SL	3252	3253	3254	3255	1.330000e+00	
+3252	OS1	SLES	1	-27.233	47.2803	33.5734	OSL	3251	3256	0	0	-2.800000e-01	
+3253	OS2	SLES	1	-28.775	48.6412	33.2364	O2L	3251	0	0	0	-6.500000e-01	
+3254	OS3	SLES	1	-27.5695	48.3412	35.3355	O2L	3251	0	0	0	-6.500000e-01	
+3255	OS4	SLES	1	-29.211	46.5978	34.6115	O2L	3251	0	0	0	-6.500000e-01	
+3256	C2	SLES	1	-26.9053	45.9895	33.2452	CC32A	3252	3257	3258	3259	-1.100000e-01	
+3257	H2A	SLES	1	-27.7013	45.5284	32.6028	HCA2	3256	0	0	0	9.000000e-02	
+3258	H2B	SLES	1	-26.7546	45.3674	34.167	HCA2	3256	0	0	0	9.000000e-02	
+3259	C1	SLES	1	-25.5871	46.1797	32.4643	CC32A	3256	3260	3261	3262	-1.000000e-02	
+3260	H1B	SLES	1	-25.7445	46.8292	31.5645	HCA2	3259	0	0	0	9.000000e-02	
+3261	H1A	SLES	1	-24.8053	46.648	33.1114	HCA2	3259	0	0	0	9.000000e-02	
+3262	O1	SLES	1	-24.9446	45.057	31.9536	OC30A	3259	3263	0	0	-3.400000e-01	
+3263	C2	SLES	1	-25.5489	43.7935	32.1609	CC32A	3262	3264	3265	3266	-1.000000e-02	
+3264	H2A	SLES	1	-26.579	43.77	31.7028	HCA2	3263	0	0	0	9.000000e-02	
+3265	H2B	SLES	1	-25.6415	43.5626	33.248	HCA2	3263	0	0	0	9.000000e-02	
+3266	C1	SLES	1	-24.4263	43.1988	31.2351	CC32A	3263	3267	3268	3269	-1.000000e-02	
+3267	H1B	SLES	1	-25.1877	42.8504	30.5248	HCA2	3266	0	0	0	9.000000e-02	
+3268	H1A	SLES	1	-24.1481	42.683	32.2245	HCA2	3266	0	0	0	9.000000e-02	
+3269	O1	SLES	1	-23.4099	42.3466	30.774	OC30A	3266	3270	0	0	-3.400000e-01	
+3270	C1	SLES	1	-23.7031	40.9628	30.6439	CTL2	3269	3271	3272	3273	-1.800000e-01	
+3271	H11	SLES	1	-24.6667	40.7087	30.1203	HAL2	3270	0	0	0	9.000000e-02	
+3272	H12	SLES	1	-23.7389	40.4755	31.6508	HAL2	3270	0	0	0	9.000000e-02	
+3273	C2	SLES	1	-22.484	40.5304	29.8305	CTL2	3270	3274	3275	3276	-1.800000e-01	
+3274	H21	SLES	1	-22.4611	40.9599	28.8001	HAL2	3273	0	0	0	9.000000e-02	
+3275	H22	SLES	1	-21.5151	40.7559	30.3392	HAL2	3273	0	0	0	9.000000e-02	
+3276	C3	SLES	1	-22.6482	39.0669	29.7426	CTL2	3273	3277	3278	3279	-1.800000e-01	
+3277	H31	SLES	1	-23.6359	38.9182	29.2271	HAL2	3276	0	0	0	9.000000e-02	
+3278	H32	SLES	1	-22.6678	38.7131	30.8104	HAL2	3276	0	0	0	9.000000e-02	
+3279	C4	SLES	1	-21.6504	38.216	29.0261	CTL2	3276	3280	3281	3282	-1.800000e-01	
+3280	H41	SLES	1	-21.571	38.5017	27.9482	HAL2	3279	0	0	0	9.000000e-02	
+3281	H42	SLES	1	-20.6367	38.3059	29.4823	HAL2	3279	0	0	0	9.000000e-02	
+3282	C5	SLES	1	-22.3209	36.8556	29.2607	CTL2	3279	3283	3284	3285	-1.800000e-01	
+3283	H51	SLES	1	-23.3633	36.8536	28.8441	HAL2	3282	0	0	0	9.000000e-02	
+3284	H52	SLES	1	-22.439	36.6599	30.359	HAL2	3282	0	0	0	9.000000e-02	
+3285	C6	SLES	1	-21.6516	35.6756	28.7015	CTL2	3282	3286	3287	3288	-1.800000e-01	
+3286	H61	SLES	1	-22.4077	35.1684	28.0427	HAL2	3285	0	0	0	9.000000e-02	
+3287	H62	SLES	1	-21.4806	34.9742	29.5617	HAL2	3285	0	0	0	9.000000e-02	
+3288	C7	SLES	1	-20.345	35.9174	27.9359	CTL2	3285	3289	3290	3291	-1.800000e-01	
+3289	H71	SLES	1	-20.465	36.5443	27.0209	HAL2	3288	0	0	0	9.000000e-02	
+3290	H72	SLES	1	-19.5266	36.3473	28.5588	HAL2	3288	0	0	0	9.000000e-02	
+3291	C8	SLES	1	-20.0297	34.5142	27.5626	CTL2	3288	3292	3293	3294	-1.800000e-01	
+3292	H81	SLES	1	-20.9045	34.1427	26.9586	HAL2	3291	0	0	0	9.000000e-02	
+3293	H82	SLES	1	-19.9468	33.9418	28.53	HAL2	3291	0	0	0	9.000000e-02	
+3294	C9	SLES	1	-18.8054	34.1997	26.7759	CTL2	3291	3295	3296	3297	-1.800000e-01	
+3295	H91	SLES	1	-18.8366	34.7188	25.7919	HAL2	3294	0	0	0	9.000000e-02	
+3296	H92	SLES	1	-17.8971	34.5213	27.3334	HAL2	3294	0	0	0	9.000000e-02	
+3297	C10	SLES	1	-18.9371	32.6824	26.6619	CTL2	3294	3298	3299	3300	-1.800000e-01	
+3298	H10	SLES	1	-19.9063	32.4199	26.158	HAL2	3297	0	0	0	9.000000e-02	
+3299	H10	SLES	1	-18.9735	32.2241	27.6877	HAL2	3297	0	0	0	9.000000e-02	
+3300	C11	SLES	1	-17.8395	32.0065	25.9063	CTL2	3297	3301	3302	3303	-1.800000e-01	
+3301	H11	SLES	1	-17.8205	32.448	24.8827	HAL2	3300	0	0	0	9.000000e-02	
+3302	H11	SLES	1	-16.8819	32.2515	26.4215	HAL2	3300	0	0	0	9.000000e-02	
+3303	C12	SLES	1	-18.1021	30.4983	25.8729	CTL3	3300	3304	3305	3306	-2.700000e-01	
+3304	H12	SLES	1	-18.2215	30.1569	24.8263	HAL3	3303	0	0	0	9.000000e-02	
+3305	H12	SLES	1	-17.2765	29.9582	26.376	HAL3	3303	0	0	0	9.000000e-02	
+3306	H12	SLES	1	-19.0412	30.2171	26.41	HAL3	3303	0	0	0	9.000000e-02	
+3307	NA	SLES	1	-38.6671	41.5632	34.1987	NA	0	0	0	0	1.000000e+00	
+3308	S	SLES	1	-39.8907	38.7931	34.1359	SL	3309	3310	3311	3312	1.330000e+00	
+3309	OS1	SLES	1	-38.5348	38.6199	33.5875	OSL	3308	3313	0	0	-2.800000e-01	
+3310	OS2	SLES	1	-40.2032	39.7808	33.1272	O2L	3308	0	0	0	-6.500000e-01	
+3311	OS3	SLES	1	-39.3564	39.3245	35.3686	O2L	3308	0	0	0	-6.500000e-01	
+3312	OS4	SLES	1	-40.5182	37.5019	34.1089	O2L	3308	0	0	0	-6.500000e-01	
+3313	C2	SLES	1	-37.9367	37.4595	33.1669	CC32A	3309	3314	3315	3316	-1.100000e-01	
+3314	H2A	SLES	1	-38.5145	36.9977	32.3232	HCA2	3313	0	0	0	9.000000e-02	
+3315	H2B	SLES	1	-37.8473	36.7257	34.0114	HCA2	3313	0	0	0	9.000000e-02	
+3316	C1	SLES	1	-36.5535	37.9604	32.6985	CC32A	3313	3317	3318	3319	-1.000000e-02	
+3317	H1B	SLES	1	-36.6581	38.7165	31.8777	HCA2	3316	0	0	0	9.000000e-02	
+3318	H1A	SLES	1	-35.9916	38.4264	33.5449	HCA2	3316	0	0	0	9.000000e-02	
+3319	O1	SLES	1	-35.647	37.0387	32.1859	OC30A	3316	3320	0	0	-3.400000e-01	
+3320	C2	SLES	1	-36.0519	35.6846	32.1014	CC32A	3319	3321	3322	3323	-1.000000e-02	
+3321	H2A	SLES	1	-36.9646	35.5869	31.4464	HCA2	3320	0	0	0	9.000000e-02	
+3322	H2B	SLES	1	-36.2949	35.2712	33.1082	HCA2	3320	0	0	0	9.000000e-02	
+3323	C1	SLES	1	-34.6974	35.4143	31.351	CC32A	3320	3324	3325	3326	-1.000000e-02	
+3324	H1B	SLES	1	-35.249	35.0784	30.463	HCA2	3323	0	0	0	9.000000e-02	
+3325	H1A	SLES	1	-34.5148	34.7918	32.3005	HCA2	3323	0	0	0	9.000000e-02	
+3326	O1	SLES	1	-33.484	34.8026	30.9968	OC30A	3323	3327	0	0	-3.400000e-01	
+3327	C1	SLES	1	-33.5067	33.43	30.6317	CTL2	3326	3328	3329	3330	-1.800000e-01	
+3328	H11	SLES	1	-34.3037	33.1272	29.8966	HAL2	3327	0	0	0	9.000000e-02	
+3329	H12	SLES	1	-33.6363	32.7874	31.5387	HAL2	3327	0	0	0	9.000000e-02	
+3330	C2	SLES	1	-32.1066	33.314	30.0308	CTL2	3327	3331	3332	3333	-1.800000e-01	
+3331	H21	SLES	1	-31.9754	33.9021	29.0909	HAL2	3330	0	0	0	9.000000e-02	
+3332	H22	SLES	1	-31.297	33.5921	30.7489	HAL2	3330	0	0	0	9.000000e-02	
+3333	C3	SLES	1	-31.9982	31.8755	29.7223	CTL2	3330	3334	3335	3336	-1.800000e-01	
+3334	H31	SLES	1	-32.838	31.6708	29.0039	HAL2	3333	0	0	0	9.000000e-02	
+3335	H32	SLES	1	-32.1459	31.3556	30.7091	HAL2	3333	0	0	0	9.000000e-02	
+3336	C4	SLES	1	-30.7577	31.3033	29.1166	CTL2	3333	3337	3338	3339	-1.800000e-01	
+3337	H41	SLES	1	-30.5385	31.7668	28.1232	HAL2	3336	0	0	0	9.000000e-02	
+3338	H42	SLES	1	-29.8719	31.4639	29.775	HAL2	3336	0	0	0	9.000000e-02	
+3339	C5	SLES	1	-31.2149	29.8407	29.0327	CTL2	3336	3340	3341	3342	-1.800000e-01	
+3340	H51	SLES	1	-32.1505	29.7555	28.4184	HAL2	3339	0	0	0	9.000000e-02	
+3341	H52	SLES	1	-31.4906	29.4563	30.0499	HAL2	3339	0	0	0	9.000000e-02	
+3342	C6	SLES	1	-30.2638	28.8747	28.4709	CTL2	3339	3343	3344	3345	-1.800000e-01	
+3343	H61	SLES	1	-30.7921	28.3763	27.6134	HAL2	3342	0	0	0	9.000000e-02	
+3344	H62	SLES	1	-30.1302	28.0763	29.2494	HAL2	3342	0	0	0	9.000000e-02	
+3345	C7	SLES	1	-28.9035	29.4219	28.0217	CTL2	3342	3346	3347	3348	-1.800000e-01	
+3346	H71	SLES	1	-28.9652	30.1637	27.1907	HAL2	3345	0	0	0	9.000000e-02	
+3347	H72	SLES	1	-28.2952	29.8596	28.847	HAL2	3345	0	0	0	9.000000e-02	
+3348	C8	SLES	1	-28.2902	28.1571	27.5403	CTL2	3345	3349	3350	3351	-1.800000e-01	
+3349	H81	SLES	1	-28.9666	27.7653	26.7297	HAL2	3348	0	0	0	9.000000e-02	
+3350	H82	SLES	1	-28.2831	27.4548	28.4219	HAL2	3348	0	0	0	9.000000e-02	
+3351	C9	SLES	1	-26.9101	28.1527	26.9818	CTL2	3348	3352	3353	3354	-1.800000e-01	
+3352	H91	SLES	1	-26.8549	28.8131	26.0876	HAL2	3351	0	0	0	9.000000e-02	
+3353	H92	SLES	1	-26.1844	28.508	27.7474	HAL2	3351	0	0	0	9.000000e-02	
+3354	C10	SLES	1	-26.7562	26.6704	26.6474	CTL2	3351	3355	3356	3357	-1.800000e-01	
+3355	H10	SLES	1	-27.5607	26.3554	25.9291	HAL2	3354	0	0	0	9.000000e-02	
+3356	H10	SLES	1	-26.8948	26.053	27.5764	HAL2	3354	0	0	0	9.000000e-02	
+3357	C11	SLES	1	-25.4422	26.2899	26.0466	CTL2	3354	3358	3359	3360	-1.800000e-01	
+3358	H11	SLES	1	-25.318	26.8881	25.1139	HAL2	3357	0	0	0	9.000000e-02	
+3359	H11	SLES	1	-24.648	26.5844	26.7711	HAL2	3357	0	0	0	9.000000e-02	
+3360	C12	SLES	1	-25.4311	24.7847	25.7653	CTL3	3357	3361	3362	3363	-2.700000e-01	
+3361	H12	SLES	1	-25.3021	24.6022	24.6807	HAL3	3360	0	0	0	9.000000e-02	
+3362	H12	SLES	1	-24.6275	24.2955	26.3495	HAL3	3360	0	0	0	9.000000e-02	
+3363	H12	SLES	1	-26.388	24.2887	26.0614	HAL3	3360	0	0	0	9.000000e-02	
+3364	NA	SLES	1	-47.9271	30.0377	34.6971	NA	0	0	0	0	1.000000e+00	
+3365	S	SLES	1	-48.6369	27.1901	33.9478	SL	3366	3367	3368	3369	1.330000e+00	
+3366	OS1	SLES	1	-47.2118	27.3278	33.6022	OSL	3365	3370	0	0	-2.800000e-01	
+3367	OS2	SLES	1	-48.9809	28.3048	33.0936	O2L	3365	0	0	0	-6.500000e-01	
+3368	OS3	SLES	1	-48.3668	27.534	35.3247	O2L	3365	0	0	0	-6.500000e-01	
+3369	OS4	SLES	1	-49.0238	25.854	33.5915	O2L	3365	0	0	0	-6.500000e-01	
+3370	C2	SLES	1	-46.3734	26.3741	33.0838	CC32A	3366	3371	3372	3373	-1.100000e-01	
+3371	H2A	SLES	1	-46.7484	26.0131	32.0898	HCA2	3370	0	0	0	9.000000e-02	
+3372	H2B	SLES	1	-46.2696	25.5062	33.7877	HCA2	3370	0	0	0	9.000000e-02	
+3373	C1	SLES	1	-45.0481	27.153	32.9401	CC32A	3370	3374	3375	3376	-1.000000e-02	
+3374	H1B	SLES	1	-45.1736	28.0355	32.2606	HCA2	3373	0	0	0	9.000000e-02	
+3375	H1A	SLES	1	-44.6896	27.5152	33.9348	HCA2	3373	0	0	0	9.000000e-02	
+3376	O1	SLES	1	-43.9376	26.4935	32.4242	OC30A	3373	3377	0	0	-3.400000e-01	
+3377	C2	SLES	1	-44.0889	25.1401	32.0367	CC32A	3376	3378	3379	3380	-1.000000e-02	
+3378	H2A	SLES	1	-44.8781	25.0457	31.2369	HCA2	3377	0	0	0	9.000000e-02	
+3379	H2B	SLES	1	-44.3859	24.5022	32.9018	HCA2	3377	0	0	0	9.000000e-02	
+3380	C1	SLES	1	-42.6222	25.2242	31.4776	CC32A	3377	3381	3382	3383	-1.000000e-02	
+3381	H1B	SLES	1	-42.9876	24.9979	30.4672	HCA2	3380	0	0	0	9.000000e-02	
+3382	H1A	SLES	1	-42.4601	24.4565	32.3182	HCA2	3380	0	0	0	9.000000e-02	
+3383	O1	SLES	1	-41.286	24.8775	31.2199	OC30A	3380	3384	0	0	-3.400000e-01	
+3384	C1	SLES	1	-41.0245	23.6177	30.618	CTL2	3383	3385	3386	3387	-1.800000e-01	
+3385	H11	SLES	1	-41.655	23.3573	29.7225	HAL2	3384	0	0	0	9.000000e-02	
+3386	H12	SLES	1	-41.1583	22.794	31.3637	HAL2	3384	0	0	0	9.000000e-02	
+3387	C2	SLES	1	-39.5592	23.8278	30.2388	CTL2	3384	3388	3389	3390	-1.800000e-01	
+3388	H21	SLES	1	-39.4102	24.6055	29.4517	HAL2	3387	0	0	0	9.000000e-02	
+3389	H22	SLES	1	-38.9099	24.0695	31.1153	HAL2	3387	0	0	0	9.000000e-02	
+3390	C3	SLES	1	-39.1656	22.5116	29.7011	CTL2	3387	3391	3392	3393	-1.800000e-01	
+3391	H31	SLES	1	-39.8571	22.3367	28.8324	HAL2	3390	0	0	0	9.000000e-02	
+3392	H32	SLES	1	-39.3487	21.7883	30.5432	HAL2	3390	0	0	0	9.000000e-02	
+3393	C4	SLES	1	-37.7771	22.2577	29.2106	CTL2	3390	3394	3395	3396	-1.800000e-01	
+3394	H41	SLES	1	-37.5137	22.9381	28.3636	HAL2	3393	0	0	0	9.000000e-02	
+3395	H42	SLES	1	-37.0254	22.4085	30.0206	HAL2	3393	0	0	0	9.000000e-02	
+3396	C5	SLES	1	-37.9609	20.7916	28.796	CTL2	3393	3397	3398	3399	-1.800000e-01	
+3397	H51	SLES	1	-38.7799	20.6977	28.0342	HAL2	3396	0	0	0	9.000000e-02	
+3398	H52	SLES	1	-38.2962	20.1749	29.671	HAL2	3396	0	0	0	9.000000e-02	
+3399	C6	SLES	1	-36.7929	20.1055	28.2317	CTL2	3396	3400	3401	3402	-1.800000e-01	
+3400	H61	SLES	1	-37.1115	19.7189	27.2258	HAL2	3399	0	0	0	9.000000e-02	
+3401	H62	SLES	1	-36.6262	19.1946	28.8672	HAL2	3399	0	0	0	9.000000e-02	
+3402	C7	SLES	1	-35.5004	20.922	28.1112	CTL2	3399	3403	3404	3405	-1.800000e-01	
+3403	H71	SLES	1	-35.5803	21.7989	27.4262	HAL2	3402	0	0	0	9.000000e-02	
+3404	H72	SLES	1	-35.0891	21.2678	29.0878	HAL2	3402	0	0	0	9.000000e-02	
+3405	C8	SLES	1	-34.6212	19.8816	27.5176	CTL2	3402	3406	3407	3408	-1.800000e-01	
+3406	H81	SLES	1	-35.1089	19.5675	26.5524	HAL2	3405	0	0	0	9.000000e-02	
+3407	H82	SLES	1	-34.608	19.0249	28.2499	HAL2	3405	0	0	0	9.000000e-02	
+3408	C9	SLES	1	-33.2002	20.1884	27.1961	CTL2	3405	3409	3410	3411	-1.800000e-01	
+3409	H91	SLES	1	-33.1439	21.016	26.4541	HAL2	3408	0	0	0	9.000000e-02	
+3410	H92	SLES	1	-32.6523	20.4833	28.1191	HAL2	3408	0	0	0	9.000000e-02	
+3411	C10	SLES	1	-32.7514	18.8416	26.6329	CTL2	3408	3412	3413	3414	-1.800000e-01	
+3412	H10	SLES	1	-33.3893	18.5649	25.7504	HAL2	3411	0	0	0	9.000000e-02	
+3413	H10	SLES	1	-32.9012	18.0367	27.403	HAL2	3411	0	0	0	9.000000e-02	
+3414	C11	SLES	1	-31.3247	18.783	26.193	CTL2	3411	3415	3416	3417	-1.800000e-01	
+3415	H11	SLES	1	-31.1852	19.568	25.4136	HAL2	3414	0	0	0	9.000000e-02	
+3416	H11	SLES	1	-30.6941	19.037	27.0763	HAL2	3414	0	0	0	9.000000e-02	
+3417	C12	SLES	1	-31.0182	17.3827	25.6543	CTL3	3414	3418	3419	3420	-2.700000e-01	
+3418	H12	SLES	1	-30.7199	17.4425	24.5896	HAL3	3417	0	0	0	9.000000e-02	
+3419	H12	SLES	1	-30.2252	16.907	26.2637	HAL3	3417	0	0	0	9.000000e-02	
+3420	H12	SLES	1	-31.9057	16.7047	25.7001	HAL3	3417	0	0	0	9.000000e-02	
+3421	NA	SLES	1	-53.9112	16.4251	35.179	NA	0	0	0	0	1.000000e+00	
+3422	S	SLES	1	-54.0743	13.7503	33.7672	SL	3423	3424	3425	3426	1.330000e+00	
+3423	OS1	SLES	1	-52.6713	14.1723	33.6165	OSL	3422	3427	0	0	-2.800000e-01	
+3424	OS2	SLES	1	-54.5374	14.9669	33.1379	O2L	3422	0	0	0	-6.500000e-01	
+3425	OS3	SLES	1	-53.968	13.8075	35.2068	O2L	3422	0	0	0	-6.500000e-01	
+3426	OS4	SLES	1	-54.2035	12.4884	33.0943	O2L	3422	0	0	0	-6.500000e-01	
+3427	C2	SLES	1	-51.6485	13.4965	33.0015	CC32A	3423	3428	3429	3430	-1.100000e-01	
+3428	H2A	SLES	1	-51.8832	13.3201	31.9185	HCA2	3427	0	0	0	9.000000e-02	
+3429	H2B	SLES	1	-51.452	12.5161	33.5113	HCA2	3427	0	0	0	9.000000e-02	
+3430	C1	SLES	1	-50.4663	14.4746	33.1725	CC32A	3427	3431	3432	3433	-1.000000e-02	
+3431	H1B	SLES	1	-50.6883	15.4603	32.6871	HCA2	3430	0	0	0	9.000000e-02	
+3432	H1A	SLES	1	-50.2481	14.6497	34.2546	HCA2	3430	0	0	0	9.000000e-02	
+3433	O1	SLES	1	-49.2258	14.1217	32.6523	OC30A	3430	3434	0	0	-3.400000e-01	
+3434	C2	SLES	1	-49.1181	12.8851	31.9711	CC32A	3433	3435	3436	3437	-1.000000e-02	
+3435	H2A	SLES	1	-49.8192	12.8598	31.0883	HCA2	3434	0	0	0	9.000000e-02	
+3436	H2B	SLES	1	-49.3662	12.0301	32.6427	HCA2	3434	0	0	0	9.000000e-02	
+3437	C1	SLES	1	-47.6494	13.3102	31.6062	CC32A	3434	3438	3439	3440	-1.000000e-02	
+3438	H1B	SLES	1	-47.8962	13.2686	30.5371	HCA2	3437	0	0	0	9.000000e-02	
+3439	H1A	SLES	1	-47.4226	12.4038	32.2765	HCA2	3437	0	0	0	9.000000e-02	
+3440	O1	SLES	1	-46.2587	13.2328	31.428	OC30A	3437	3441	0	0	-3.400000e-01	
+3441	C1	SLES	1	-45.7452	12.1961	30.6036	CTL2	3440	3442	3443	3444	-1.800000e-01	
+3442	H11	SLES	1	-46.2552	12.0564	29.6099	HAL2	3441	0	0	0	9.000000e-02	
+3443	H12	SLES	1	-45.7929	11.2137	31.1375	HAL2	3441	0	0	0	9.000000e-02	
+3444	C2	SLES	1	-44.3123	12.7013	30.4401	CTL2	3441	3445	3446	3447	-1.800000e-01	
+3445	H21	SLES	1	-44.2389	13.6512	29.8579	HAL2	3444	0	0	0	9.000000e-02	
+3446	H22	SLES	1	-43.7793	12.8302	31.4135	HAL2	3444	0	0	0	9.000000e-02	
+3447	C3	SLES	1	-43.6643	11.6153	29.6806	CTL2	3444	3448	3449	3450	-1.800000e-01	
+3448	H31	SLES	1	-44.2507	11.5427	28.7244	HAL2	3447	0	0	0	9.000000e-02	
+3449	H32	SLES	1	-43.7844	10.7002	30.324	HAL2	3447	0	0	0	9.000000e-02	
+3450	C4	SLES	1	-42.2206	11.6879	29.3017	CTL2	3447	3451	3452	3453	-1.800000e-01	
+3451	H41	SLES	1	-42.014	12.5747	28.6532	HAL2	3450	0	0	0	9.000000e-02	
+3452	H42	SLES	1	-41.5667	11.7596	30.2023	HAL2	3450	0	0	0	9.000000e-02	
+3453	C5	SLES	1	-42.1239	10.3442	28.5667	CTL2	3450	3454	3455	3456	-1.800000e-01	
+3454	H51	SLES	1	-42.8572	10.3064	27.7177	HAL2	3453	0	0	0	9.000000e-02	
+3455	H52	SLES	1	-42.414	9.50172	29.2483	HAL2	3453	0	0	0	9.000000e-02	
+3456	C6	SLES	1	-40.8188	9.98514	28.0001	CTL2	3453	3457	3458	3459	-1.800000e-01	
+3457	H61	SLES	1	-40.9929	9.79517	26.9063	HAL2	3456	0	0	0	9.000000e-02	
+3458	H62	SLES	1	-40.5483	8.98833	28.4411	HAL2	3456	0	0	0	9.000000e-02	
+3459	C7	SLES	1	-39.677	10.9894	28.1981	CTL2	3456	3460	3461	3462	-1.800000e-01	
+3460	H71	SLES	1	-39.8528	11.9776	27.7112	HAL2	3459	0	0	0	9.000000e-02	
+3461	H72	SLES	1	-39.4026	11.1605	29.2649	HAL2	3459	0	0	0	9.000000e-02	
+3462	C8	SLES	1	-38.5939	10.2534	27.496	CTL2	3459	3463	3464	3465	-1.800000e-01	
+3463	H81	SLES	1	-38.9494	10.0989	26.4387	HAL2	3462	0	0	0	9.000000e-02	
+3464	H82	SLES	1	-38.4905	9.26397	28.0259	HAL2	3462	0	0	0	9.000000e-02	
+3465	C9	SLES	1	-37.2251	10.8319	27.4043	CTL2	3462	3466	3467	3468	-1.800000e-01	
+3466	H91	SLES	1	-37.2545	11.8058	26.8664	HAL2	3465	0	0	0	9.000000e-02	
+3467	H92	SLES	1	-36.8041	10.9864	28.4232	HAL2	3465	0	0	0	9.000000e-02	
+3468	C10	SLES	1	-36.5157	9.73039	26.6195	CTL2	3465	3469	3470	3471	-1.800000e-01	
+3469	H10	SLES	1	-37.0313	9.57088	25.6341	HAL2	3468	0	0	0	9.000000e-02	
+3470	H10	SLES	1	-36.584	8.7581	27.1793	HAL2	3468	0	0	0	9.000000e-02	
+3471	C11	SLES	1	-35.0711	9.9851	26.3355	CTL2	3468	3472	3473	3474	-1.800000e-01	
+3472	H11	SLES	1	-35.0089	10.9388	25.7614	HAL2	3471	0	0	0	9.000000e-02	
+3473	H11	SLES	1	-34.5589	10.1216	27.3161	HAL2	3471	0	0	0	9.000000e-02	
+3474	C12	SLES	1	-34.4944	8.8055	25.5476	CTL3	3471	3475	3476	3477	-2.700000e-01	
+3475	H12	SLES	1	-34.133	9.14978	24.5592	HAL3	3474	0	0	0	9.000000e-02	
+3476	H12	SLES	1	-33.6797	8.32599	26.1244	HAL3	3474	0	0	0	9.000000e-02	
+3477	H12	SLES	1	-35.256	8.01138	25.3507	HAL3	3474	0	0	0	9.000000e-02	
+3478	NA	SLES	1	-56.1462	1.64418	35.6115	NA	0	0	0	0	1.000000e+00	
+3479	S	SLES	1	-55.8572	-0.607557	33.6065	SL	3480	3481	3482	3483	1.330000e+00	
+3480	OS1	SLES	1	-54.5392	0.0495181	33.6295	OSL	3479	3484	0	0	-2.800000e-01	
+3481	OS2	SLES	1	-56.5035	0.637759	33.257	O2L	3479	0	0	0	-6.500000e-01	
+3482	OS3	SLES	1	-55.7789	-0.880562	35.023	O2L	3479	0	0	0	-6.500000e-01	
+3483	OS4	SLES	1	-55.7723	-1.67631	32.6512	O2L	3479	0	0	0	-6.500000e-01	
+3484	C2	SLES	1	-53.4132	-0.293442	32.9255	CC32A	3480	3485	3486	3487	-1.100000e-01	
+3485	H2A	SLES	1	-53.6032	-0.239842	31.821	HCA2	3484	0	0	0	9.000000e-02	
+3486	H2B	SLES	1	-53.0668	-1.32482	33.2009	HCA2	3484	0	0	0	9.000000e-02	
+3487	C1	SLES	1	-52.4071	0.785828	33.38	CC32A	3484	3488	3489	3490	-1.000000e-02	
+3488	H1B	SLES	1	-52.7798	1.81251	33.1283	HCA2	3487	0	0	0	9.000000e-02	
+3489	H1A	SLES	1	-52.2331	0.728524	34.4825	HCA2	3487	0	0	0	9.000000e-02	
+3490	O1	SLES	1	-51.1196	0.763312	32.8546	OC30A	3487	3491	0	0	-3.400000e-01	
+3491	C2	SLES	1	-50.805	-0.242648	31.9092	CC32A	3490	3492	3493	3494	-1.000000e-02	
+3492	H2A	SLES	1	-51.4821	-0.164001	31.0109	HCA2	3491	0	0	0	9.000000e-02	
+3493	H2B	SLES	1	-50.9195	-1.26114	32.3486	HCA2	3491	0	0	0	9.000000e-02	
+3494	C1	SLES	1	-49.4202	0.478817	31.7282	CC32A	3491	3495	3496	3497	-1.000000e-02	
+3495	H1B	SLES	1	-49.6441	0.65649	30.668	HCA2	3494	0	0	0	9.000000e-02	
+3496	H1A	SLES	1	-49.0578	-0.515444	32.1782	HCA2	3494	0	0	0	9.000000e-02	
+3497	O1	SLES	1	-48.0332	0.661847	31.6069	OC30A	3494	3498	0	0	-3.400000e-01	
+3498	C1	SLES	1	-47.3488	-0.0556061	30.5897	CTL2	3497	3499	3500	3501	-1.800000e-01	
+3499	H11	SLES	1	-47.8175	-0.0306716	29.5665	HAL2	3498	0	0	0	9.000000e-02	
+3500	H12	SLES	1	-47.2433	-1.13244	30.8756	HAL2	3498	0	0	0	9.000000e-02	
+3501	C2	SLES	1	-46.0148	0.688909	30.6212	CTL2	3498	3502	3503	3504	-1.800000e-01	
+3502	H21	SLES	1	-46.0891	1.75006	30.2819	HAL2	3501	0	0	0	9.000000e-02	
+3503	H22	SLES	1	-45.5214	0.661981	31.6232	HAL2	3501	0	0	0	9.000000e-02	
+3504	C3	SLES	1	-45.1904	-0.0705721	29.6621	CTL2	3501	3505	3506	3507	-1.800000e-01	
+3505	H31	SLES	1	-45.7457	-0.00200562	28.6872	HAL2	3504	0	0	0	9.000000e-02	
+3506	H32	SLES	1	-45.1685	-1.1202	30.0665	HAL2	3504	0	0	0	9.000000e-02	
+3507	C4	SLES	1	-43.7731	0.312422	29.3838	CTL2	3504	3508	3509	3510	-1.800000e-01	
+3508	H41	SLES	1	-43.7049	1.34952	28.972	HAL2	3507	0	0	0	9.000000e-02	
+3509	H42	SLES	1	-43.1502	0.266707	30.3078	HAL2	3507	0	0	0	9.000000e-02	
+3510	C5	SLES	1	-43.4513	-0.785032	28.3605	CTL2	3507	3511	3512	3513	-1.800000e-01	
+3511	H51	SLES	1	-44.1585	-0.731426	27.4904	HAL2	3510	0	0	0	9.000000e-02	
+3512	H52	SLES	1	-43.6094	-1.8004	28.8104	HAL2	3510	0	0	0	9.000000e-02	
+3513	C6	SLES	1	-42.0985	-0.792326	27.7919	CTL2	3510	3514	3515	3516	-1.800000e-01	
+3514	H61	SLES	1	-42.2264	-0.739757	26.6766	HAL2	3513	0	0	0	9.000000e-02	
+3515	H62	SLES	1	-41.6756	-1.81162	28.0003	HAL2	3513	0	0	0	9.000000e-02	
+3516	C7	SLES	1	-41.1368	0.29928	28.2765	CTL2	3513	3517	3518	3519	-1.800000e-01	
+3517	H71	SLES	1	-41.4643	1.33595	28.0263	HAL2	3516	0	0	0	9.000000e-02	
+3518	H72	SLES	1	-40.9066	0.250531	29.3662	HAL2	3516	0	0	0	9.000000e-02	
+3519	C8	SLES	1	-39.9405	-0.0712677	27.477	CTL2	3516	3520	3521	3522	-1.800000e-01	
+3520	H81	SLES	1	-40.2535	-0.0213796	26.3964	HAL2	3519	0	0	0	9.000000e-02	
+3521	H82	SLES	1	-39.6847	-1.13052	27.7651	HAL2	3519	0	0	0	9.000000e-02	
+3522	C9	SLES	1	-38.6824	0.716524	27.5922	CTL2	3519	3523	3524	3525	-1.800000e-01	
+3523	H91	SLES	1	-38.8625	1.77424	27.2965	HAL2	3522	0	0	0	9.000000e-02	
+3524	H92	SLES	1	-38.3042	0.685989	28.6387	HAL2	3522	0	0	0	9.000000e-02	
+3525	C10	SLES	1	-37.7947	-0.0423176	26.608	CTL2	3522	3526	3527	3528	-1.800000e-01	
+3526	H10	SLES	1	-38.2657	-0.0391775	25.588	HAL2	3525	0	0	0	9.000000e-02	
+3527	H10	SLES	1	-37.7114	-1.11881	26.9205	HAL2	3525	0	0	0	9.000000e-02	
+3528	C11	SLES	1	-36.407	0.492708	26.4645	CTL2	3525	3529	3530	3531	-1.800000e-01	
+3529	H11	SLES	1	-36.493	1.55386	26.1334	HAL2	3528	0	0	0	9.000000e-02	
+3530	H11	SLES	1	-35.9355	0.468091	27.4743	HAL2	3528	0	0	0	9.000000e-02	
+3531	C12	SLES	1	-35.6375	-0.360704	25.4523	CTL3	3528	3532	3533	3534	-2.700000e-01	
+3532	H12	SLES	1	-35.3247	0.261463	24.5914	HAL3	3531	0	0	0	9.000000e-02	
+3533	H12	SLES	1	-34.7629	-0.832578	25.9411	HAL3	3531	0	0	0	9.000000e-02	
+3534	H12	SLES	1	-36.2581	-1.19245	25.037	HAL3	3531	0	0	0	9.000000e-02	
+3535	NA	SLES	1	-54.4187	-13.2727	35.9653	NA	0	0	0	0	1.000000e+00	
+3536	S	SLES	1	-53.8868	-14.9152	33.4766	SL	3537	3538	3539	3540	1.330000e+00	
+3537	OS1	SLES	1	-52.6865	-14.0774	33.6402	OSL	3536	3541	0	0	-2.800000e-01	
+3538	OS2	SLES	1	-54.7343	-13.7442	33.4429	O2L	3536	0	0	0	-6.500000e-01	
+3539	OS3	SLES	1	-53.6962	-15.4958	34.7857	O2L	3536	0	0	0	-6.500000e-01	
+3540	OS4	SLES	1	-53.6861	-15.7024	32.2926	O2L	3536	0	0	0	-6.500000e-01	
+3541	C2	SLES	1	-51.5579	-14.0591	32.8611	CC32A	3537	3542	3543	3544	-1.100000e-01	
+3542	H2A	SLES	1	-51.8092	-13.7799	31.8038	HCA2	3541	0	0	0	9.000000e-02	
+3543	H2B	SLES	1	-51.0431	-15.0562	32.8777	HCA2	3541	0	0	0	9.000000e-02	
+3544	C1	SLES	1	-50.7089	-12.968	33.5483	CC32A	3541	3545	3546	3547	-1.000000e-02	
+3545	H1B	SLES	1	-51.2477	-11.9852	33.5539	HCA2	3544	0	0	0	9.000000e-02	
+3546	H1A	SLES	1	-50.4729	-13.2529	34.603	HCA2	3544	0	0	0	9.000000e-02	
+3547	O1	SLES	1	-49.4614	-12.6582	33.0173	OC30A	3544	3548	0	0	-3.400000e-01	
+3548	C2	SLES	1	-49.0432	-13.3503	31.8551	CC32A	3547	3549	3550	3551	-1.000000e-02	
+3549	H2A	SLES	1	-49.7685	-13.1742	31.0099	HCA2	3548	0	0	0	9.000000e-02	
+3550	H2B	SLES	1	-48.977	-14.4481	32.0396	HCA2	3548	0	0	0	9.000000e-02	
+3551	C1	SLES	1	-47.7972	-12.3922	31.8352	CC32A	3548	3552	3553	3554	-1.000000e-02	
+3552	H1B	SLES	1	-48.0988	-12.0099	30.8511	HCA2	3551	0	0	0	9.000000e-02	
+3553	H1A	SLES	1	-47.2635	-13.392	32.03	HCA2	3551	0	0	0	9.000000e-02	
+3554	O1	SLES	1	-46.4629	-11.9638	31.7445	OC30A	3551	3555	0	0	-3.400000e-01	
+3555	C1	SLES	1	-45.728	-12.3027	30.577	CTL2	3554	3556	3557	3558	-1.800000e-01	
+3556	H11	SLES	1	-46.2458	-12.1152	29.5952	HAL2	3555	0	0	0	9.000000e-02	
+3557	H12	SLES	1	-45.4433	-13.3849	30.5959	HAL2	3555	0	0	0	9.000000e-02	
+3558	C2	SLES	1	-44.525	-11.3805	30.7696	CTL2	3555	3559	3560	3561	-1.800000e-01	
+3559	H21	SLES	1	-44.7791	-10.2958	30.6949	HAL2	3558	0	0	0	9.000000e-02	
+3560	H22	SLES	1	-43.9836	-11.561	31.7301	HAL2	3558	0	0	0	9.000000e-02	
+3561	C3	SLES	1	-43.6425	-11.7506	29.6468	CTL2	3558	3562	3563	3564	-1.800000e-01	
+3562	H31	SLES	1	-44.2501	-11.5465	28.7234	HAL2	3561	0	0	0	9.000000e-02	
+3563	H32	SLES	1	-43.4386	-12.8479	29.7883	HAL2	3561	0	0	0	9.000000e-02	
+3564	C4	SLES	1	-42.3171	-11.0889	29.4512	CTL2	3561	3565	3566	3567	-1.800000e-01	
+3565	H41	SLES	1	-42.4306	-9.98725	29.2985	HAL2	3564	0	0	0	9.000000e-02	
+3566	H42	SLES	1	-41.649	-11.2482	30.3299	HAL2	3564	0	0	0	9.000000e-02	
+3567	C5	SLES	1	-41.8816	-11.8493	28.1913	CTL2	3564	3568	3569	3570	-1.800000e-01	
+3568	H51	SLES	1	-42.6315	-11.7087	27.3679	HAL2	3567	0	0	0	9.000000e-02	
+3569	H52	SLES	1	-41.8583	-12.9536	28.3873	HAL2	3567	0	0	0	9.000000e-02	
+3570	C6	SLES	1	-40.5743	-11.5043	27.6212	CTL2	3567	3571	3572	3573	-1.800000e-01	
+3571	H61	SLES	1	-40.7646	-11.2135	26.5525	HAL2	3570	0	0	0	9.000000e-02	
+3572	H62	SLES	1	-39.9891	-12.4617	27.5747	HAL2	3570	0	0	0	9.000000e-02	
+3573	C7	SLES	1	-39.7693	-10.4156	28.3412	CTL2	3570	3574	3575	3576	-1.800000e-01	
+3574	H71	SLES	1	-40.2651	-9.41622	28.3501	HAL2	3573	0	0	0	9.000000e-02	
+3575	H72	SLES	1	-39.4799	-10.6801	29.3847	HAL2	3573	0	0	0	9.000000e-02	
+3576	C8	SLES	1	-38.5719	-10.39	27.4619	CTL2	3573	3577	3578	3579	-1.800000e-01	
+3577	H81	SLES	1	-38.9428	-10.1399	26.4285	HAL2	3576	0	0	0	9.000000e-02	
+3578	H82	SLES	1	-38.1416	-11.4315	27.4853	HAL2	3576	0	0	0	9.000000e-02	
+3579	C9	SLES	1	-37.4463	-9.45814	27.747	CTL2	3576	3580	3581	3582	-1.800000e-01	
+3580	H91	SLES	1	-37.8021	-8.40409	27.7149	HAL2	3579	0	0	0	9.000000e-02	
+3581	H92	SLES	1	-37.0158	-9.67118	28.7512	HAL2	3579	0	0	0	9.000000e-02	
+3582	C10	SLES	1	-36.5027	-9.81152	26.5992	CTL2	3579	3583	3584	3585	-1.800000e-01	
+3583	H10	SLES	1	-37.0192	-9.64599	25.6153	HAL2	3582	0	0	0	9.000000e-02	
+3584	H10	SLES	1	-36.2387	-10.9032	26.6443	HAL2	3582	0	0	0	9.000000e-02	
+3585	C11	SLES	1	-35.2232	-9.04043	26.5712	CTL2	3582	3586	3587	3588	-1.800000e-01	
+3586	H11	SLES	1	-35.4885	-7.95959	26.5045	HAL2	3585	0	0	0	9.000000e-02	
+3587	H11	SLES	1	-34.7034	-9.22409	27.54	HAL2	3585	0	0	0	9.000000e-02	
+3588	C12	SLES	1	-34.3831	-9.49707	25.3751	CTL3	3585	3589	3590	3591	-2.700000e-01	
+3589	H12	SLES	1	-34.2137	-8.64848	24.6842	HAL3	3588	0	0	0	9.000000e-02	
+3590	H12	SLES	1	-33.4227	-9.92229	25.7262	HAL3	3588	0	0	0	9.000000e-02	
+3591	H12	SLES	1	-34.888	-10.2977	24.7804	HAL3	3588	0	0	0	9.000000e-02	
+3592	NA	SLES	1	-48.8061	-27.2568	36.2161	NA	0	0	0	0	1.000000e+00	
+3593	S	SLES	1	-48.3121	-28.2177	33.3864	SL	3594	3595	3596	3597	1.330000e+00	
+3594	OS1	SLES	1	-47.2383	-27.2441	33.6479	OSL	3593	3598	0	0	-2.800000e-01	
+3595	OS2	SLES	1	-49.3219	-27.2262	33.6828	O2L	3593	0	0	0	-6.500000e-01	
+3596	OS3	SLES	1	-47.8961	-29.0234	34.5112	O2L	3593	0	0	0	-6.500000e-01	
+3597	OS4	SLES	1	-48.1277	-28.6892	32.0427	O2L	3593	0	0	0	-6.500000e-01	
+3598	C2	SLES	1	-46.2165	-26.8704	32.8127	CC32A	3594	3599	3600	3601	-1.100000e-01	
+3599	H2A	SLES	1	-46.6202	-26.4187	31.8683	HCA2	3598	0	0	0	9.000000e-02	
+3600	H2B	SLES	1	-45.5613	-27.7469	32.5638	HCA2	3598	0	0	0	9.000000e-02	
+3601	C1	SLES	1	-45.4682	-25.8238	33.6661	CC32A	3598	3602	3603	3604	-1.000000e-02	
+3602	H1B	SLES	1	-46.1426	-24.9699	33.9351	HCA2	3601	0	0	0	9.000000e-02	
+3603	H1A	SLES	1	-45.0791	-26.283	34.6079	HCA2	3601	0	0	0	9.000000e-02	
+3604	O1	SLES	1	-44.3457	-25.2025	33.1294	OC30A	3601	3605	0	0	-3.400000e-01	
+3605	C2	SLES	1	-43.9592	-25.5505	31.8125	CC32A	3604	3606	3607	3608	-1.000000e-02	
+3606	H2A	SLES	1	-44.7905	-25.3231	31.0854	HCA2	3605	0	0	0	9.000000e-02	
+3607	H2B	SLES	1	-43.7117	-26.6352	31.7366	HCA2	3605	0	0	0	9.000000e-02	
+3608	C1	SLES	1	-42.8782	-24.4144	31.9199	CC32A	3605	3609	3610	3611	-1.000000e-02	
+3609	H1B	SLES	1	-43.3386	-23.8875	31.0737	HCA2	3608	0	0	0	9.000000e-02	
+3610	H1A	SLES	1	-42.1846	-25.3283	31.842	HCA2	3608	0	0	0	9.000000e-02	
+3611	O1	SLES	1	-41.6399	-23.7581	31.8314	OC30A	3608	3612	0	0	-3.400000e-01	
+3612	C1	SLES	1	-40.9948	-23.7118	30.5666	CTL2	3611	3613	3614	3615	-1.800000e-01	
+3613	H11	SLES	1	-41.6386	-23.4092	29.6941	HAL2	3612	0	0	0	9.000000e-02	
+3614	H12	SLES	1	-40.5529	-24.7093	30.3174	HAL2	3612	0	0	0	9.000000e-02	
+3615	C2	SLES	1	-39.9275	-22.6626	30.8752	CTL2	3612	3616	3617	3618	-1.800000e-01	
+3616	H21	SLES	1	-40.3458	-21.6456	31.0685	HAL2	3615	0	0	0	9.000000e-02	
+3617	H22	SLES	1	-39.2638	-22.9499	31.7269	HAL2	3615	0	0	0	9.000000e-02	
+3618	C3	SLES	1	-39.1279	-22.631	29.6359	CTL2	3615	3619	3620	3621	-1.800000e-01	
+3619	H31	SLES	1	-39.856	-22.3401	28.8305	HAL2	3618	0	0	0	9.000000e-02	
+3620	H32	SLES	1	-38.7498	-23.6829	29.5082	HAL2	3618	0	0	0	9.000000e-02	
+3621	C4	SLES	1	-37.9442	-21.7293	29.4992	CTL2	3618	3622	3623	3624	-1.800000e-01	
+3622	H41	SLES	1	-38.2352	-20.6556	29.6104	HAL2	3621	0	0	0	9.000000e-02	
+3623	H42	SLES	1	-37.168	-21.9574	30.267	HAL2	3621	0	0	0	9.000000e-02	
+3624	C5	SLES	1	-37.5412	-22.1193	28.0708	CTL2	3621	3625	3626	3627	-1.800000e-01	
+3625	H51	SLES	1	-38.3889	-21.9348	27.3585	HAL2	3624	0	0	0	9.000000e-02	
+3626	H52	SLES	1	-37.3336	-23.2199	28.0077	HAL2	3624	0	0	0	9.000000e-02	
+3627	C6	SLES	1	-36.3693	-21.4456	27.4997	CTL2	3624	3628	3629	3630	-1.800000e-01	
+3628	H61	SLES	1	-36.716	-20.9701	26.5423	HAL2	3627	0	0	0	9.000000e-02	
+3629	H62	SLES	1	-35.6577	-22.2587	27.1934	HAL2	3627	0	0	0	9.000000e-02	
+3630	C7	SLES	1	-35.6604	-20.4158	28.3877	CTL2	3627	3631	3632	3633	-1.800000e-01	
+3631	H71	SLES	1	-36.2945	-19.5393	28.6604	HAL2	3630	0	0	0	9.000000e-02	
+3632	H72	SLES	1	-35.223	-20.844	29.3193	HAL2	3630	0	0	0	9.000000e-02	
+3633	C8	SLES	1	-34.5831	-20.0022	27.4518	CTL2	3630	3634	3635	3636	-1.800000e-01	
+3634	H81	SLES	1	-35.0974	-19.6037	26.5326	HAL2	3633	0	0	0	9.000000e-02	
+3635	H82	SLES	1	-34.0036	-20.937	27.2055	HAL2	3633	0	0	0	9.000000e-02	
+3636	C9	SLES	1	-33.5833	-18.9765	27.8581	CTL2	3633	3637	3638	3639	-1.800000e-01	
+3637	H91	SLES	1	-34.0924	-18.0152	28.0933	HAL2	3636	0	0	0	9.000000e-02	
+3638	H92	SLES	1	-33.0191	-19.3231	28.7529	HAL2	3636	0	0	0	9.000000e-02	
+3639	C10	SLES	1	-32.7288	-18.9132	26.5938	CTL2	3636	3640	3641	3642	-1.800000e-01	
+3640	H10	SLES	1	-33.3684	-18.6312	25.7142	HAL2	3639	0	0	0	9.000000e-02	
+3641	H10	SLES	1	-32.303	-19.929	26.3694	HAL2	3639	0	0	0	9.000000e-02	
+3642	C11	SLES	1	-31.5881	-17.9496	26.6482	CTL2	3639	3643	3644	3645	-1.800000e-01	
+3643	H11	SLES	1	-32.0159	-16.9399	26.8492	HAL2	3642	0	0	0	9.000000e-02	
+3644	H11	SLES	1	-30.9443	-18.2453	27.5088	HAL2	3642	0	0	0	9.000000e-02	
+3645	C12	SLES	1	-30.8253	-17.9928	25.3211	CTL3	3642	3646	3647	3648	-2.700000e-01	
+3646	H12	SLES	1	-30.8596	-17.0003	24.8312	HAL3	3645	0	0	0	9.000000e-02	
+3647	H12	SLES	1	-29.7801	-18.3151	25.4945	HAL3	3645	0	0	0	9.000000e-02	
+3648	H12	SLES	1	-31.2682	-18.7216	24.5984	HAL3	3645	0	0	0	9.000000e-02	
+3649	NA	SLES	1	-39.6821	-39.2898	36.3469	NA	0	0	0	0	1.000000e+00	
+3650	S	SLES	1	-39.5156	-39.6332	33.3421	SL	3651	3652	3653	3654	1.330000e+00	
+3651	OS1	SLES	1	-38.5653	-38.5515	33.6522	OSL	3650	3655	0	0	-2.800000e-01	
+3652	OS2	SLES	1	-40.5969	-38.899	33.9605	O2L	3650	0	0	0	-6.500000e-01	
+3653	OS3	SLES	1	-38.8128	-40.542	34.2181	O2L	3650	0	0	0	-6.500000e-01	
+3654	OS4	SLES	1	-39.4834	-39.8197	31.9187	O2L	3650	0	0	0	-6.500000e-01	
+3655	C2	SLES	1	-37.7556	-37.8652	32.7835	CC32A	3651	3656	3657	3658	-1.100000e-01	
+3656	H2A	SLES	1	-38.3664	-37.3293	32.0099	HCA2	3655	0	0	0	9.000000e-02	
+3657	H2B	SLES	1	-37.0295	-38.5575	32.2804	HCA2	3655	0	0	0	9.000000e-02	
+3658	C1	SLES	1	-37.0386	-36.8739	33.7253	CC32A	3655	3659	3660	3661	-1.000000e-02	
+3659	H1B	SLES	1	-37.7769	-36.2103	34.2458	HCA2	3658	0	0	0	9.000000e-02	
+3660	H1A	SLES	1	-36.4413	-37.4191	34.4967	HCA2	3658	0	0	0	9.000000e-02	
+3661	O1	SLES	1	-36.1182	-35.9833	33.1832	OC30A	3658	3662	0	0	-3.400000e-01	
+3662	C2	SLES	1	-35.9021	-36.0201	31.7844	CC32A	3661	3663	3664	3665	-1.000000e-02	
+3663	H2A	SLES	1	-36.8633	-35.8137	31.2322	HCA2	3662	0	0	0	9.000000e-02	
+3664	H2B	SLES	1	-35.5164	-37.015	31.4605	HCA2	3662	0	0	0	9.000000e-02	
+3665	C1	SLES	1	-34.993	-34.7522	31.9766	CC32A	3662	3666	3667	3668	-1.000000e-02	
+3666	H1B	SLES	1	-35.6543	-34.1707	31.3207	HCA2	3665	0	0	0	9.000000e-02	
+3667	H1A	SLES	1	-34.1966	-35.5045	31.627	HCA2	3665	0	0	0	9.000000e-02	
+3668	O1	SLES	1	-33.8926	-33.8875	31.8616	OC30A	3665	3669	0	0	-3.400000e-01	
+3669	C1	SLES	1	-33.4724	-33.5069	30.5591	CTL2	3668	3670	3671	3672	-1.800000e-01	
+3670	H11	SLES	1	-34.2847	-33.1696	29.8565	HAL2	3669	0	0	0	9.000000e-02	
+3671	H12	SLES	1	-32.9372	-34.3532	30.0591	HAL2	3669	0	0	0	9.000000e-02	
+3672	C2	SLES	1	-32.5318	-32.3614	30.9309	CTL2	3669	3673	3674	3675	-1.800000e-01	
+3673	H21	SLES	1	-33.0557	-31.4823	31.3774	HAL2	3672	0	0	0	9.000000e-02	
+3674	H22	SLES	1	-31.7057	-32.6768	31.6138	HAL2	3672	0	0	0	9.000000e-02	
+3675	C3	SLES	1	-31.9546	-31.9731	29.6301	CTL2	3672	3676	3677	3678	-1.800000e-01	
+3676	H31	SLES	1	-32.8368	-31.6735	29.0012	HAL2	3675	0	0	0	9.000000e-02	
+3677	H32	SLES	1	-31.4544	-32.9045	29.2454	HAL2	3675	0	0	0	9.000000e-02	
+3678	C4	SLES	1	-30.9506	-30.8713	29.5248	CTL2	3675	3679	3680	3681	-1.800000e-01	
+3679	H41	SLES	1	-31.3715	-29.9009	29.8864	HAL2	3678	0	0	0	9.000000e-02	
+3680	H42	SLES	1	-30.0366	-31.0951	30.1235	HAL2	3678	0	0	0	9.000000e-02	
+3681	C5	SLES	1	-30.7303	-30.9262	28.007	CTL2	3678	3682	3683	3684	-1.800000e-01	
+3682	H51	SLES	1	-31.699	-30.7668	27.4628	HAL2	3681	0	0	0	9.000000e-02	
+3683	H52	SLES	1	-30.3792	-31.9457	27.6975	HAL2	3681	0	0	0	9.000000e-02	
+3684	C6	SLES	1	-29.7747	-29.9703	27.4357	CTL2	3681	3685	3686	3687	-1.800000e-01	
+3685	H61	SLES	1	-30.3355	-29.3992	26.6469	HAL2	3684	0	0	0	9.000000e-02	
+3686	H62	SLES	1	-29.0119	-30.5812	26.8824	HAL2	3684	0	0	0	9.000000e-02	
+3687	C7	SLES	1	-29.0883	-29.0081	28.4128	CTL2	3684	3688	3689	3690	-1.800000e-01	
+3688	H71	SLES	1	-29.7899	-28.3165	28.9362	HAL2	3687	0	0	0	9.000000e-02	
+3689	H72	SLES	1	-28.4499	-29.5132	29.1743	HAL2	3687	0	0	0	9.000000e-02	
+3690	C8	SLES	1	-28.2462	-28.2557	27.4472	CTL2	3687	3691	3692	3693	-1.800000e-01	
+3691	H81	SLES	1	-28.9534	-27.7949	26.7018	HAL2	3690	0	0	0	9.000000e-02	
+3692	H82	SLES	1	-27.5852	-29.018	26.9448	HAL2	3690	0	0	0	9.000000e-02	
+3693	C9	SLES	1	-27.3524	-27.1619	27.9179	CTL2	3690	3694	3695	3696	-1.800000e-01	
+3694	H91	SLES	1	-27.9502	-26.3599	28.4058	HAL2	3693	0	0	0	9.000000e-02	
+3695	H92	SLES	1	-26.6078	-27.5595	28.6437	HAL2	3693	0	0	0	9.000000e-02	
+3696	C10	SLES	1	-26.7301	-26.7289	26.5921	CTL2	3693	3697	3698	3699	-1.800000e-01	
+3697	H10	SLES	1	-27.5365	-26.4096	25.8779	HAL2	3696	0	0	0	9.000000e-02	
+3698	H10	SLES	1	-26.2041	-27.6	26.1146	HAL2	3696	0	0	0	9.000000e-02	
+3699	C11	SLES	1	-25.7463	-25.6086	26.6903	CTL2	3696	3700	3701	3702	-1.800000e-01	
+3700	H11	SLES	1	-26.2772	-24.7396	27.1442	HAL2	3699	0	0	0	9.000000e-02	
+3701	H11	SLES	1	-24.9369	-25.9372	27.3827	HAL2	3699	0	0	0	9.000000e-02	
+3702	C12	SLES	1	-25.2084	-25.2834	25.294	CTL3	3699	3703	3704	3705	-2.700000e-01	
+3703	H12	SLES	1	-25.4635	-24.2407	25.0224	HAL3	3702	0	0	0	9.000000e-02	
+3704	H12	SLES	1	-24.1135	-25.4467	25.2617	HAL3	3702	0	0	0	9.000000e-02	
+3705	H12	SLES	1	-25.6519	-25.9375	24.5034	HAL3	3702	0	0	0	9.000000e-02	
+3706	NA	SLES	1	-27.6934	-48.4906	36.3488	NA	0	0	0	0	1.000000e+00	
+3707	S	SLES	1	-28.0868	-48.4066	33.3467	SL	3708	3709	3710	3711	1.330000e+00	
+3708	OS1	SLES	1	-27.2595	-47.2271	33.6526	OSL	3707	3712	0	0	-2.800000e-01	
+3709	OS2	SLES	1	-29.1159	-47.9562	34.257	O2L	3707	0	0	0	-6.500000e-01	
+3710	OS3	SLES	1	-27.0987	-49.287	33.9264	O2L	3707	0	0	0	-6.500000e-01	
+3711	OS4	SLES	1	-28.3149	-48.3982	31.929	O2L	3707	0	0	0	-6.500000e-01	
+3712	C2	SLES	1	-26.7484	-46.3047	32.7756	CC32A	3708	3713	3714	3715	-1.100000e-01	
+3713	H2A	SLES	1	-27.573	-45.786	32.219	HCA2	3712	0	0	0	9.000000e-02	
+3714	H2B	SLES	1	-26.0463	-46.7903	32.047	HCA2	3712	0	0	0	9.000000e-02	
+3715	C1	SLES	1	-26.0072	-45.3357	33.7218	CC32A	3712	3716	3717	3718	-1.000000e-02	
+3716	H1B	SLES	1	-26.7135	-44.8825	34.4649	HCA2	3715	0	0	0	9.000000e-02	
+3717	H1A	SLES	1	-25.1948	-45.8656	34.2772	HCA2	3715	0	0	0	9.000000e-02	
+3718	O1	SLES	1	-25.3527	-44.2372	33.1751	OC30A	3715	3719	0	0	-3.400000e-01	
+3719	C2	SLES	1	-25.4192	-44.0541	31.7726	CC32A	3718	3720	3721	3722	-1.000000e-02	
+3720	H2A	SLES	1	-26.4913	-43.9462	31.4403	HCA2	3719	0	0	0	9.000000e-02	
+3721	H2B	SLES	1	-24.9673	-44.917	31.2299	HCA2	3719	0	0	0	9.000000e-02	
+3722	C1	SLES	1	-24.6823	-42.6846	32.0013	CC32A	3719	3723	3724	3725	-1.000000e-02	
+3723	H1B	SLES	1	-25.5387	-42.1453	31.5754	HCA2	3722	0	0	0	9.000000e-02	
+3724	H1A	SLES	1	-23.8726	-43.2366	31.3997	HCA2	3722	0	0	0	9.000000e-02	
+3725	O1	SLES	1	-23.7638	-41.6358	31.8331	OC30A	3722	3726	0	0	-3.400000e-01	
+3726	C1	SLES	1	-23.6734	-41.0225	30.5549	CTL2	3725	3727	3728	3729	-1.800000e-01	
+3727	H11	SLES	1	-24.6503	-40.7417	30.0712	HAL2	3726	0	0	0	9.000000e-02	
+3728	H12	SLES	1	-23.1334	-41.6918	29.8386	HAL2	3726	0	0	0	9.000000e-02	
+3729	C2	SLES	1	-22.8523	-39.7905	30.9329	CTL2	3726	3730	3731	3732	-1.800000e-01	
+3730	H21	SLES	1	-23.3967	-39.0803	31.6006	HAL2	3729	0	0	0	9.000000e-02	
+3731	H22	SLES	1	-21.869	-40.0449	31.3985	HAL2	3729	0	0	0	9.000000e-02	
+3732	C3	SLES	1	-22.6105	-39.1427	29.6297	CTL2	3729	3733	3734	3735	-1.800000e-01	
+3733	H31	SLES	1	-23.6348	-38.9204	29.2239	HAL2	3732	0	0	0	9.000000e-02	
+3734	H32	SLES	1	-22.0689	-39.9162	29.0178	HAL2	3732	0	0	0	9.000000e-02	
+3735	C4	SLES	1	-21.8175	-37.8804	29.526	CTL2	3732	3736	3737	3738	-1.800000e-01	
+3736	H41	SLES	1	-22.2925	-37.0523	30.1078	HAL2	3735	0	0	0	9.000000e-02	
+3737	H42	SLES	1	-20.7793	-38.0194	29.909	HAL2	3735	0	0	0	9.000000e-02	
+3738	C5	SLES	1	-21.9013	-37.6988	28.0045	CTL2	3735	3739	3740	3741	-1.800000e-01	
+3739	H51	SLES	1	-22.9723	-37.6392	27.6737	HAL2	3738	0	0	0	9.000000e-02	
+3740	H52	SLES	1	-21.4765	-38.5936	27.478	HAL2	3738	0	0	0	9.000000e-02	
+3741	C6	SLES	1	-21.228	-36.5266	27.4336	CTL2	3738	3742	3743	3744	-1.800000e-01	
+3742	H61	SLES	1	-22.0122	-35.9629	26.859	HAL2	3741	0	0	0	9.000000e-02	
+3743	H62	SLES	1	-20.5121	-36.9199	26.6628	HAL2	3741	0	0	0	9.000000e-02	
+3744	C7	SLES	1	-20.505	-35.5959	28.4148	CTL2	3741	3745	3746	3747	-1.800000e-01	
+3745	H71	SLES	1	-21.1792	-35.1094	29.1587	HAL2	3744	0	0	0	9.000000e-02	
+3746	H72	SLES	1	-19.6606	-36.0783	28.9597	HAL2	3744	0	0	0	9.000000e-02	
+3747	C8	SLES	1	-19.9916	-34.5908	27.4485	CTL2	3744	3748	3749	3750	-1.800000e-01	
+3748	H81	SLES	1	-20.8931	-34.1656	26.9244	HAL2	3747	0	0	0	9.000000e-02	
+3749	H82	SLES	1	-19.3424	-35.156	26.7209	HAL2	3747	0	0	0	9.000000e-02	
+3750	C9	SLES	1	-19.1885	-33.4301	27.9225	CTL2	3747	3751	3752	3753	-1.800000e-01	
+3751	H91	SLES	1	-19.7852	-32.8133	28.6311	HAL2	3750	0	0	0	9.000000e-02	
+3752	H92	SLES	1	-18.2639	-33.7845	28.4311	HAL2	3750	0	0	0	9.000000e-02	
+3753	C10	SLES	1	-18.9145	-32.7278	26.5942	CTL2	3750	3754	3755	3756	-1.800000e-01	
+3754	H10	SLES	1	-19.8854	-32.462	26.0953	HAL2	3753	0	0	0	9.000000e-02	
+3755	H10	SLES	1	-18.3753	-33.4258	25.8973	HAL2	3753	0	0	0	9.000000e-02	
+3756	C11	SLES	1	-18.1029	-31.4773	26.6947	CTL2	3753	3757	3758	3759	-1.800000e-01	
+3757	H11	SLES	1	-18.6513	-30.7791	27.3692	HAL2	3756	0	0	0	9.000000e-02	
+3758	H11	SLES	1	-17.1321	-31.7488	27.1705	HAL2	3756	0	0	0	9.000000e-02	
+3759	C12	SLES	1	-17.9093	-30.8857	25.2957	CTL3	3756	3760	3761	3762	-2.700000e-01	
+3760	H12	SLES	1	-18.3613	-29.8761	25.2447	HAL3	3759	0	0	0	9.000000e-02	
+3761	H12	SLES	1	-16.8314	-30.8524	25.0437	HAL3	3759	0	0	0	9.000000e-02	
+3762	H12	SLES	1	-18.4037	-31.4979	24.5019	HAL3	3759	0	0	0	9.000000e-02	
+3763	NA	SLES	1	-13.7093	-54.1918	36.2216	NA	0	0	0	0	1.000000e+00	
+3764	S	SLES	1	-14.7843	-53.9548	33.3998	SL	3765	3766	3767	3768	1.330000e+00	
+3765	OS1	SLES	1	-14.0928	-52.6785	33.6493	OSL	3764	3769	0	0	-2.800000e-01	
+3766	OS2	SLES	1	-15.6339	-53.7522	34.5521	O2L	3764	0	0	0	-6.500000e-01	
+3767	OS3	SLES	1	-13.5712	-54.6964	33.656	O2L	3764	0	0	0	-6.500000e-01	
+3768	OS4	SLES	1	-15.3281	-53.8806	32.0729	O2L	3764	0	0	0	-6.500000e-01	
+3769	C2	SLES	1	-13.9371	-51.6213	32.7895	CC32A	3765	3770	3771	3772	-1.100000e-01	
+3770	H2A	SLES	1	-14.9342	-51.2093	32.4814	HCA2	3769	0	0	0	9.000000e-02	
+3771	H2B	SLES	1	-13.3556	-51.9268	31.8795	HCA2	3769	0	0	0	9.000000e-02	
+3772	C1	SLES	1	-13.1514	-50.6136	33.656	CC32A	3769	3773	3774	3775	-1.000000e-02	
+3773	H1B	SLES	1	-13.7288	-50.3417	34.5774	HCA2	3772	0	0	0	9.000000e-02	
+3774	H1A	SLES	1	-12.1646	-51.0384	33.9643	HCA2	3772	0	0	0	9.000000e-02	
+3775	O1	SLES	1	-12.8084	-49.3833	33.1055	OC30A	3772	3776	0	0	-3.400000e-01	
+3776	C2	SLES	1	-13.219	-49.1114	31.778	CC32A	3775	3777	3778	3779	-1.000000e-02	
+3777	H2A	SLES	1	-14.3425	-49.1615	31.6956	HCA2	3776	0	0	0	9.000000e-02	
+3778	H2B	SLES	1	-12.7802	-49.8437	31.0606	HCA2	3776	0	0	0	9.000000e-02	
+3779	C1	SLES	1	-12.6601	-47.658	31.9925	CC32A	3776	3780	3781	3782	-1.000000e-02	
+3780	H1B	SLES	1	-13.6611	-47.2408	31.8202	HCA2	3779	0	0	0	9.000000e-02	
+3781	H1A	SLES	1	-11.9363	-48.02	31.1755	HCA2	3779	0	0	0	9.000000e-02	
+3782	O1	SLES	1	-11.9695	-46.46	31.7478	OC30A	3779	3783	0	0	-3.400000e-01	
+3783	C1	SLES	1	-12.2643	-45.748	30.5545	CTL2	3782	3784	3785	3786	-1.800000e-01	
+3784	H11	SLES	1	-13.3563	-45.6008	30.3237	HAL2	3783	0	0	0	9.000000e-02	
+3785	H12	SLES	1	-11.809	-46.2622	29.6709	HAL2	3783	0	0	0	9.000000e-02	
+3786	C2	SLES	1	-11.5701	-44.4264	30.8809	CTL2	3783	3787	3788	3789	-1.800000e-01	
+3787	H21	SLES	1	-12.047	-43.8691	31.7227	HAL2	3786	0	0	0	9.000000e-02	
+3788	H22	SLES	1	-10.4801	-44.5453	31.0957	HAL2	3786	0	0	0	9.000000e-02	
+3789	C3	SLES	1	-11.7301	-43.6532	29.6348	CTL2	3786	3790	3791	3792	-1.800000e-01	
+3790	H31	SLES	1	-12.8412	-43.5773	29.4834	HAL2	3789	0	0	0	9.000000e-02	
+3791	H32	SLES	1	-11.234	-44.2773	28.8409	HAL2	3789	0	0	0	9.000000e-02	
+3792	C4	SLES	1	-11.1771	-42.2712	29.5029	CTL2	3789	3793	3794	3795	-1.800000e-01	
+3793	H41	SLES	1	-11.6241	-41.58	30.2593	HAL2	3792	0	0	0	9.000000e-02	
+3794	H42	SLES	1	-10.0701	-42.2612	29.6384	HAL2	3792	0	0	0	9.000000e-02	
+3795	C5	SLES	1	-11.6313	-41.9949	28.0633	CTL2	3792	3796	3797	3798	-1.800000e-01	
+3796	H51	SLES	1	-12.7462	-42.0923	27.9769	HAL2	3795	0	0	0	9.000000e-02	
+3797	H52	SLES	1	-11.2101	-42.7643	27.3639	HAL2	3795	0	0	0	9.000000e-02	
+3798	C6	SLES	1	-11.2866	-40.6874	27.4934	CTL2	3795	3799	3800	3801	-1.800000e-01	
+3799	H61	SLES	1	-12.2556	-40.2231	27.1642	HAL2	3798	0	0	0	9.000000e-02	
+3800	H62	SLES	1	-10.7151	-40.8967	26.5495	HAL2	3798	0	0	0	9.000000e-02	
+3801	C7	SLES	1	-10.5048	-39.723	28.3936	CTL2	3798	3802	3803	3804	-1.800000e-01	
+3802	H71	SLES	1	-11.0561	-39.4129	29.3126	HAL2	3801	0	0	0	9.000000e-02	
+3803	H72	SLES	1	-9.49666	-40.095	28.6901	HAL2	3801	0	0	0	9.000000e-02	
+3804	C8	SLES	1	-10.3795	-38.5774	27.4557	CTL2	3801	3805	3806	3807	-1.800000e-01	
+3805	H81	SLES	1	-11.4293	-38.2728	27.1853	HAL2	3804	0	0	0	9.000000e-02	
+3806	H82	SLES	1	-9.83687	-38.9702	26.5493	HAL2	3804	0	0	0	9.000000e-02	
+3807	C9	SLES	1	-9.67008	-37.3361	27.8714	CTL2	3804	3808	3809	3810	-1.800000e-01	
+3808	H91	SLES	1	-10.1741	-36.8823	28.7539	HAL2	3807	0	0	0	9.000000e-02	
+3809	H92	SLES	1	-8.61196	-37.5662	28.1295	HAL2	3807	0	0	0	9.000000e-02	
+3810	C10	SLES	1	-9.81284	-36.502	26.6	CTL2	3807	3811	3812	3813	-1.800000e-01	
+3811	H10	SLES	1	-10.9002	-36.3675	26.3515	HAL2	3810	0	0	0	9.000000e-02	
+3812	H10	SLES	1	-9.34958	-37.0461	25.7323	HAL2	3810	0	0	0	9.000000e-02	
+3813	C11	SLES	1	-9.19369	-35.1435	26.6611	CTL2	3810	3814	3815	3816	-1.800000e-01	
+3814	H11	SLES	1	-9.67096	-34.5991	27.509	HAL2	3813	0	0	0	9.000000e-02	
+3815	H11	SLES	1	-8.11087	-35.2819	26.8865	HAL2	3813	0	0	0	9.000000e-02	
+3816	C12	SLES	1	-9.41358	-34.4265	25.3261	CTL3	3813	3817	3818	3819	-2.700000e-01	
+3817	H12	SLES	1	-10.0094	-33.5065	25.483	HAL3	3816	0	0	0	9.000000e-02	
+3818	H12	SLES	1	-8.43854	-34.1938	24.8553	HAL3	3816	0	0	0	9.000000e-02	
+3819	H12	SLES	1	-9.9798	-35.0531	24.5939	HAL3	3816	0	0	0	9.000000e-02	
+3820	NA	SLES	1	1.2519	-55.996	35.974	NA	0	0	0	0	1.000000e+00	
+3821	S	SLES	1	-0.48998	-55.9022	33.4978	SL	3822	3823	3824	3825	1.330000e+00	
+3822	OS1	SLES	1	0.0356554	-54.5339	33.6423	OSL	3821	3826	0	0	-2.800000e-01	
+3823	OS2	SLES	1	-1.06018	-55.8537	34.8257	O2L	3821	0	0	0	-6.500000e-01	
+3824	OS3	SLES	1	0.848698	-56.4407	33.4254	O2L	3821	0	0	0	-6.500000e-01	
+3825	OS4	SLES	1	-1.34	-55.901	32.3405	O2L	3821	0	0	0	-6.500000e-01	
+3826	C2	SLES	1	-0.183811	-53.4551	32.8242	CC32A	3822	3827	3828	3829	-1.100000e-01	
+3827	H2A	SLES	1	-1.27696	-53.2063	32.7792	HCA2	3826	0	0	0	9.000000e-02	
+3828	H2B	SLES	1	0.203164	-53.6515	31.7892	HCA2	3826	0	0	0	9.000000e-02	
+3829	C1	SLES	1	0.621073	-52.344	33.5322	CC32A	3826	3830	3831	3832	-1.000000e-02	
+3830	H1B	SLES	1	0.245908	-52.1803	34.5756	HCA2	3829	0	0	0	9.000000e-02	
+3831	H1A	SLES	1	1.7063	-52.6073	33.5792	HCA2	3829	0	0	0	9.000000e-02	
+3832	O1	SLES	1	0.6284	-51.068	32.9793	OC30A	3829	3833	0	0	-3.400000e-01	
+3833	C2	SLES	1	-0.124691	-50.8501	31.8002	CC32A	3832	3834	3835	3836	-1.000000e-02	
+3834	H2A	SLES	1	-1.21367	-51.0804	31.9807	HCA2	3833	0	0	0	9.000000e-02	
+3835	H2B	SLES	1	0.23748	-51.493	30.9641	HCA2	3833	0	0	0	9.000000e-02	
+3836	C1	SLES	1	0.238069	-49.3281	31.9506	CC32A	3833	3837	3838	3839	-1.000000e-02	
+3837	H1B	SLES	1	-0.827066	-49.0763	32.0387	HCA2	3836	0	0	0	9.000000e-02	
+3838	H1A	SLES	1	0.792486	-49.5583	30.9698	HCA2	3836	0	0	0	9.000000e-02	
+3839	O1	SLES	1	0.656792	-48.0313	31.6116	OC30A	3836	3840	0	0	-3.400000e-01	
+3840	C1	SLES	1	-0.0211082	-47.362	30.5578	CTL2	3839	3841	3842	3843	-1.800000e-01	
+3841	H11	SLES	1	-1.1458	-47.3908	30.5967	HAL2	3840	0	0	0	9.000000e-02	
+3842	H12	SLES	1	0.28348	-47.7851	29.5675	HAL2	3840	0	0	0	9.000000e-02	
+3843	C2	SLES	1	0.518503	-45.9496	30.7786	CTL2	3840	3844	3845	3846	-1.800000e-01	
+3844	H21	SLES	1	0.176663	-45.487	31.7356	HAL2	3843	0	0	0	9.000000e-02	
+3845	H22	SLES	1	1.63312	-45.893	30.726	HAL2	3843	0	0	0	9.000000e-02	
+3846	C3	SLES	1	-0.0521241	-45.1975	29.645	CTL2	3843	3847	3848	3849	-1.800000e-01	
+3847	H31	SLES	1	-1.16526	-45.3006	29.7619	HAL2	3846	0	0	0	9.000000e-02	
+3848	H32	SLES	1	0.329941	-45.7234	28.7268	HAL2	3846	0	0	0	9.000000e-02	
+3849	C4	SLES	1	0.233177	-43.7427	29.457	CTL2	3846	3850	3851	3852	-1.800000e-01	
+3850	H41	SLES	1	-0.121143	-43.1421	30.3308	HAL2	3849	0	0	0	9.000000e-02	
+3851	H42	SLES	1	1.32523	-43.5553	29.3299	HAL2	3849	0	0	0	9.000000e-02	
+3852	C5	SLES	1	-0.589096	-43.5263	28.1795	CTL2	3849	3853	3854	3855	-1.800000e-01	
+3853	H51	SLES	1	-1.66356	-43.8018	28.3516	HAL2	3852	0	0	0	9.000000e-02	
+3854	H52	SLES	1	-0.233893	-44.2088	27.3632	HAL2	3852	0	0	0	9.000000e-02	
+3855	C6	SLES	1	-0.596769	-42.1734	27.6112	CTL2	3852	3856	3857	3858	-1.800000e-01	
+3856	H61	SLES	1	-1.67606	-41.8681	27.5416	HAL2	3855	0	0	0	9.000000e-02	
+3857	H62	SLES	1	-0.242321	-42.2761	26.5505	HAL2	3855	0	0	0	9.000000e-02	
+3858	C7	SLES	1	0.219079	-41.1061	28.3506	CTL2	3855	3859	3860	3861	-1.800000e-01	
+3859	H71	SLES	1	-0.137471	-40.9005	29.3876	HAL2	3858	0	0	0	9.000000e-02	
+3860	H72	SLES	1	1.31388	-41.3135	28.3838	HAL2	3858	0	0	0	9.000000e-02	
+3861	C8	SLES	1	-0.0617829	-39.9441	27.4683	CTL2	3858	3862	3863	3864	-1.800000e-01	
+3862	H81	SLES	1	-1.1799	-39.8102	27.4668	HAL2	3861	0	0	0	9.000000e-02	
+3863	H82	SLES	1	0.302254	-40.233	26.4414	HAL2	3861	0	0	0	9.000000e-02	
+3864	C9	SLES	1	0.526095	-38.6095	27.7681	CTL2	3861	3865	3866	3867	-1.800000e-01	
+3865	H91	SLES	1	0.183926	-38.2539	28.7657	HAL2	3864	0	0	0	9.000000e-02	
+3866	H92	SLES	1	1.63769	-38.6684	27.7595	HAL2	3864	0	0	0	9.000000e-02	
+3867	C10	SLES	1	-0.0435056	-37.7942	26.6091	CTL2	3864	3868	3869	3870	-1.800000e-01	
+3868	H10	SLES	1	-1.1661	-37.8345	26.6291	HAL2	3867	0	0	0	9.000000e-02	
+3869	H10	SLES	1	0.277096	-38.2456	25.6309	HAL2	3867	0	0	0	9.000000e-02	
+3870	C11	SLES	1	0.355008	-36.3543	26.5917	CTL2	3867	3871	3872	3873	-1.800000e-01	
+3871	H11	SLES	1	0.0162057	-35.9046	27.554	HAL2	3870	0	0	0	9.000000e-02	
+3872	H11	SLES	1	1.46831	-36.3183	26.5502	HAL2	3870	0	0	0	9.000000e-02	
+3873	C12	SLES	1	-0.285688	-35.6662	25.383	CTL3	3870	3874	3875	3876	-2.700000e-01	
+3874	H12	SLES	1	-0.961353	-34.8568	25.7212	HAL3	3873	0	0	0	9.000000e-02	
+3875	H12	SLES	1	0.500563	-35.2731	24.7094	HAL3	3873	0	0	0	9.000000e-02	
+3876	H12	SLES	1	-0.906853	-36.3674	24.7732	HAL3	3873	0	0	0	9.000000e-02	
+3877	NA	SLES	1	16.1096	-53.8054	35.6229	NA	0	0	0	0	1.000000e+00	
+3878	S	SLES	1	13.8449	-54.106	33.6341	SL	3879	3880	3881	3882	1.330000e+00	
+3879	OS1	SLES	1	14.1611	-52.6675	33.6322	OSL	3878	3883	0	0	-2.800000e-01	
+3880	OS2	SLES	1	13.6013	-54.0795	35.0591	O2L	3878	0	0	0	-6.500000e-01	
+3881	OS3	SLES	1	15.1984	-54.4344	33.2502	O2L	3878	0	0	0	-6.500000e-01	
+3882	OS4	SLES	1	12.7589	-54.2942	32.7137	O2L	3878	0	0	0	-6.500000e-01	
+3883	C2	SLES	1	13.5846	-51.678	32.8774	CC32A	3879	3884	3885	3886	-1.100000e-01	
+3884	H2A	SLES	1	12.4859	-51.6035	33.0921	HCA2	3883	0	0	0	9.000000e-02	
+3885	H2B	SLES	1	13.7451	-51.8641	31.7823	HCA2	3883	0	0	0	9.000000e-02	
+3886	C1	SLES	1	14.3421	-50.4219	33.3589	CC32A	3883	3887	3888	3889	-1.000000e-02	
+3887	H1B	SLES	1	14.2002	-50.2658	34.4598	HCA2	3886	0	0	0	9.000000e-02	
+3888	H1A	SLES	1	15.4361	-50.5118	33.1483	HCA2	3886	0	0	0	9.000000e-02	
+3889	O1	SLES	1	14.0132	-49.1894	32.805	OC30A	3886	3890	0	0	-3.400000e-01	
+3890	C2	SLES	1	12.98	-49.1499	31.8376	CC32A	3889	3891	3892	3893	-1.000000e-02	
+3891	H2A	SLES	1	12.0155	-49.5361	32.276	HCA2	3890	0	0	0	9.000000e-02	
+3892	H2B	SLES	1	13.2355	-49.7704	30.947	HCA2	3890	0	0	0	9.000000e-02	
+3893	C1	SLES	1	13.1166	-47.5845	31.8786	CC32A	3890	3894	3895	3896	-1.000000e-02	
+3894	H1B	SLES	1	12.0754	-47.496	32.2158	HCA2	3893	0	0	0	9.000000e-02	
+3895	H1A	SLES	1	13.4557	-47.7754	30.7965	HCA2	3893	0	0	0	9.000000e-02	
+3896	O1	SLES	1	13.2287	-46.2573	31.4337	OC30A	3893	3897	0	0	-3.400000e-01	
+3897	C1	SLES	1	12.2239	-45.7545	30.5646	CTL2	3896	3898	3899	3900	-1.800000e-01	
+3898	H11	SLES	1	11.1594	-45.9545	30.8717	HAL2	3897	0	0	0	9.000000e-02	
+3899	H12	SLES	1	12.3525	-46.1747	29.5354	HAL2	3897	0	0	0	9.000000e-02	
+3900	C2	SLES	1	12.5642	-44.2664	30.6329	CTL2	3897	3901	3902	3903	-1.800000e-01	
+3901	H21	SLES	1	12.3857	-43.8146	31.6382	HAL2	3900	0	0	0	9.000000e-02	
+3902	H22	SLES	1	13.6113	-44.0412	30.3147	HAL2	3900	0	0	0	9.000000e-02	
+3903	C3	SLES	1	11.6301	-43.6693	29.6597	CTL2	3900	3904	3905	3906	-1.800000e-01	
+3904	H31	SLES	1	10.6071	-43.9369	30.0406	HAL2	3903	0	0	0	9.000000e-02	
+3905	H32	SLES	1	11.8666	-44.1755	28.6831	HAL2	3903	0	0	0	9.000000e-02	
+3906	C4	SLES	1	11.6241	-42.1993	29.3914	CTL2	3903	3907	3908	3909	-1.800000e-01	
+3907	H41	SLES	1	11.3918	-41.6174	30.3172	HAL2	3906	0	0	0	9.000000e-02	
+3908	H42	SLES	1	12.611	-41.8522	29.0046	HAL2	3906	0	0	0	9.000000e-02	
+3909	C5	SLES	1	10.5018	-42.1768	28.345	CTL2	3906	3910	3911	3912	-1.800000e-01	
+3910	H51	SLES	1	9.55665	-42.6058	28.7724	HAL2	3909	0	0	0	9.000000e-02	
+3911	H52	SLES	1	10.7617	-42.8365	27.4758	HAL2	3909	0	0	0	9.000000e-02	
+3912	C6	SLES	1	10.1424	-40.8716	27.7788	CTL2	3909	3913	3914	3915	-1.800000e-01	
+3913	H61	SLES	1	9.04209	-40.7404	27.9657	HAL2	3912	0	0	0	9.000000e-02	
+3914	H62	SLES	1	10.2505	-40.9715	26.6654	HAL2	3912	0	0	0	9.000000e-02	
+3915	C7	SLES	1	10.9249	-39.6553	28.2888	CTL2	3912	3916	3917	3918	-1.800000e-01	
+3916	H71	SLES	1	10.7925	-39.4554	29.3784	HAL2	3915	0	0	0	9.000000e-02	
+3917	H72	SLES	1	12.0158	-39.6894	28.0617	HAL2	3915	0	0	0	9.000000e-02	
+3918	C8	SLES	1	10.261	-38.5965	27.4853	CTL2	3915	3919	3920	3921	-1.800000e-01	
+3919	H81	SLES	1	9.16711	-38.6369	27.7496	HAL2	3918	0	0	0	9.000000e-02	
+3920	H82	SLES	1	10.4164	-38.8769	26.4047	HAL2	3918	0	0	0	9.000000e-02	
+3921	C9	SLES	1	10.6788	-37.1737	27.6198	CTL2	3918	3922	3923	3924	-1.800000e-01	
+3922	H91	SLES	1	10.5267	-36.8256	28.6659	HAL2	3921	0	0	0	9.000000e-02	
+3923	H92	SLES	1	11.7519	-37.0607	27.3463	HAL2	3921	0	0	0	9.000000e-02	
+3924	C10	SLES	1	9.72943	-36.5154	26.6208	CTL2	3921	3925	3926	3927	-1.800000e-01	
+3925	H10	SLES	1	8.66447	-36.7274	26.9092	HAL2	3924	0	0	0	9.000000e-02	
+3926	H10	SLES	1	9.88085	-36.9605	25.5998	HAL2	3924	0	0	0	9.000000e-02	
+3927	C11	SLES	1	9.87435	-35.0339	26.4913	CTL2	3924	3928	3929	3930	-1.800000e-01	
+3928	H11	SLES	1	9.70203	-34.5941	27.5013	HAL2	3927	0	0	0	9.000000e-02	
+3929	H11	SLES	1	10.9261	-34.8287	26.1843	HAL2	3927	0	0	0	9.000000e-02	
+3930	C12	SLES	1	8.86583	-34.5146	25.4627	CTL3	3927	3931	3932	3933	-2.700000e-01	
+3931	H12	SLES	1	8.16624	-33.8032	25.9428	HAL3	3930	0	0	0	9.000000e-02	
+3932	H12	SLES	1	9.39826	-34.0393	24.6159	HAL3	3930	0	0	0	9.000000e-02	
+3933	H12	SLES	1	8.24109	-35.333	25.0276	HAL3	3930	0	0	0	9.000000e-02	
+3934	NA	SLES	1	29.8108	-47.8213	35.1922	NA	0	0	0	0	1.000000e+00	
+3935	S	SLES	1	27.2581	-48.6686	33.7994	SL	3936	3937	3938	3939	1.330000e+00	
+3936	OS1	SLES	1	27.3198	-47.208	33.6197	OSL	3935	3940	0	0	-2.800000e-01	
+3937	OS2	SLES	1	27.3228	-48.523	35.2365	O2L	3935	0	0	0	-6.500000e-01	
+3938	OS3	SLES	1	28.5342	-48.8332	33.1423	O2L	3935	0	0	0	-6.500000e-01	
+3939	OS4	SLES	1	26.0485	-49.1145	33.167	O2L	3935	0	0	0	-6.500000e-01	
+3940	C2	SLES	1	26.4375	-46.403	32.9455	CC32A	3936	3941	3942	3943	-1.100000e-01	
+3941	H2A	SLES	1	25.4133	-46.4687	33.3987	HCA2	3940	0	0	0	9.000000e-02	
+3942	H2B	SLES	1	26.39	-46.6817	31.8593	HCA2	3940	0	0	0	9.000000e-02	
+3943	C1	SLES	1	27.0577	-45.0037	33.148	CC32A	3940	3944	3945	3946	-1.000000e-02	
+3944	H1B	SLES	1	27.1294	-44.7511	34.2377	HCA2	3943	0	0	0	9.000000e-02	
+3945	H1A	SLES	1	28.0807	-44.9533	32.7008	HCA2	3943	0	0	0	9.000000e-02	
+3946	O1	SLES	1	26.4155	-43.9013	32.5945	OC30A	3943	3947	0	0	-3.400000e-01	
+3947	C2	SLES	1	25.2083	-44.1207	31.8878	CC32A	3946	3948	3949	3950	-1.000000e-02	
+3948	H2A	SLES	1	24.4386	-44.595	32.5616	HCA2	3947	0	0	0	9.000000e-02	
+3949	H2B	SLES	1	25.3689	-44.7901	31.0105	HCA2	3947	0	0	0	9.000000e-02	
+3950	C1	SLES	1	25.085	-42.5573	31.7814	CC32A	3947	3951	3952	3953	-1.000000e-02	
+3951	H1B	SLES	1	24.1398	-42.5875	32.3395	HCA2	3950	0	0	0	9.000000e-02	
+3952	H1A	SLES	1	25.2129	-42.8129	30.6675	HCA2	3950	0	0	0	9.000000e-02	
+3953	O1	SLES	1	24.8746	-41.2847	31.2263	OC30A	3950	3954	0	0	-3.400000e-01	
+3954	C1	SLES	1	23.6377	-41.0338	30.5744	CTL2	3953	3955	3956	3957	-1.800000e-01	
+3955	H11	SLES	1	22.7124	-41.3542	31.1298	HAL2	3954	0	0	0	9.000000e-02	
+3956	H12	SLES	1	23.6129	-41.5402	29.5767	HAL2	3954	0	0	0	9.000000e-02	
+3957	C2	SLES	1	23.7292	-39.5133	30.4538	CTL2	3954	3958	3959	3960	-1.800000e-01	
+3958	H21	SLES	1	23.6955	-38.9858	31.4373	HAL2	3957	0	0	0	9.000000e-02	
+3959	H22	SLES	1	24.6312	-39.1719	29.8897	HAL2	3957	0	0	0	9.000000e-02	
+3960	C3	SLES	1	22.5223	-39.1706	29.6778	CTL2	3957	3961	3962	3963	-1.800000e-01	
+3961	H31	SLES	1	21.6639	-39.5433	30.3005	HAL2	3960	0	0	0	9.000000e-02	
+3962	H32	SLES	1	22.627	-39.7398	28.713	HAL2	3960	0	0	0	9.000000e-02	
+3963	C4	SLES	1	22.2119	-37.7558	29.3106	CTL2	3960	3964	3965	3966	-1.800000e-01	
+3964	H41	SLES	1	22.0876	-37.1171	30.2197	HAL2	3963	0	0	0	9.000000e-02	
+3965	H42	SLES	1	23.0207	-37.3109	28.6847	HAL2	3963	0	0	0	9.000000e-02	
+3966	C5	SLES	1	20.9049	-38.0137	28.5488	CTL2	3963	3967	3968	3969	-1.800000e-01	
+3967	H51	SLES	1	20.1586	-38.5285	29.2106	HAL2	3966	0	0	0	9.000000e-02	
+3968	H52	SLES	1	21.0809	-38.7187	27.6941	HAL2	3966	0	0	0	9.000000e-02	
+3969	C6	SLES	1	20.2186	-36.8456	27.9849	CTL2	3966	3970	3971	3972	-1.800000e-01	
+3970	H61	SLES	1	19.1774	-36.859	28.4074	HAL2	3969	0	0	0	9.000000e-02	
+3971	H62	SLES	1	20.1022	-37.0494	26.8866	HAL2	3969	0	0	0	9.000000e-02	
+3972	C7	SLES	1	20.8756	-35.4788	28.2124	CTL2	3969	3973	3974	3975	-1.800000e-01	
+3973	H71	SLES	1	20.9467	-35.1829	29.2857	HAL2	3972	0	0	0	9.000000e-02	
+3974	H72	SLES	1	21.8828	-35.3759	27.7459	HAL2	3972	0	0	0	9.000000e-02	
+3975	C8	SLES	1	19.8871	-34.6238	27.5056	CTL2	3972	3976	3977	3978	-1.800000e-01	
+3976	H81	SLES	1	18.8975	-34.7964	28.0145	HAL2	3975	0	0	0	9.000000e-02	
+3977	H82	SLES	1	19.8536	-34.9944	26.4417	HAL2	3975	0	0	0	9.000000e-02	
+3978	C9	SLES	1	20.0783	-33.1489	27.4364	CTL2	3975	3979	3980	3981	-1.800000e-01	
+3979	H91	SLES	1	20.0963	-32.7149	28.4612	HAL2	3978	0	0	0	9.000000e-02	
+3980	H92	SLES	1	21.0338	-32.909	26.9181	HAL2	3978	0	0	0	9.000000e-02	
+3981	C10	SLES	1	18.8409	-32.7511	26.6344	CTL2	3978	3982	3983	3984	-1.800000e-01	
+3982	H10	SLES	1	17.9131	-33.0854	27.1727	HAL2	3981	0	0	0	9.000000e-02	
+3983	H10	SLES	1	18.844	-33.2776	25.6413	HAL2	3981	0	0	0	9.000000e-02	
+3984	C11	SLES	1	18.7033	-31.2875	26.3668	CTL2	3981	3985	3986	3987	-1.800000e-01	
+3985	H11	SLES	1	18.6787	-30.7705	27.3542	HAL2	3984	0	0	0	9.000000e-02	
+3986	H11	SLES	1	19.6155	-30.9638	25.814	HAL2	3984	0	0	0	9.000000e-02	
+3987	C12	SLES	1	17.4261	-31.0384	25.5596	CTL3	3984	3988	3989	3990	-2.700000e-01	
+3988	H12	SLES	1	16.7353	-30.3901	26.1329	HAL3	3987	0	0	0	9.000000e-02	
+3989	H12	SLES	1	17.678	-30.5848	24.5813	HAL3	3987	0	0	0	9.000000e-02	
+3990	H12	SLES	1	16.8699	-31.9827	25.3397	HAL3	3987	0	0	0	9.000000e-02	
+3991	NA	SLES	1	41.4131	-38.517	34.7112	NA	0	0	0	0	1.000000e+00	
+3992	S	SLES	1	38.8381	-39.9357	33.9823	SL	3993	3994	3995	3996	1.330000e+00	
+3993	OS1	SLES	1	38.6146	-38.5295	33.6056	OSL	3992	3997	0	0	-2.800000e-01	
+3994	OS2	SLES	1	39.131	-39.5534	35.3457	O2L	3992	0	0	0	-6.500000e-01	
+3995	OS3	SLES	1	39.9863	-40.0181	33.1092	O2L	3992	0	0	0	-6.500000e-01	
+3996	OS4	SLES	1	37.6306	-40.6469	33.6695	O2L	3992	0	0	0	-6.500000e-01	
+3997	C2	SLES	1	37.5014	-37.9787	33.0237	CC32A	3993	3998	3999	4000	-1.100000e-01	
+3998	H2A	SLES	1	36.6008	-38.1176	33.6783	HCA2	3997	0	0	0	9.000000e-02	
+3999	H2B	SLES	1	37.3104	-38.4321	32.015	HCA2	3997	0	0	0	9.000000e-02	
+4000	C1	SLES	1	37.8974	-36.4905	32.9138	CC32A	3997	4001	4002	4003	-1.000000e-02	
+4001	H1B	SLES	1	38.117	-36.0585	33.9245	HCA2	4000	0	0	0	9.000000e-02	
+4002	H1A	SLES	1	38.8006	-36.3658	32.2674	HCA2	4000	0	0	0	9.000000e-02	
+4003	O1	SLES	1	36.9871	-35.5954	32.3622	OC30A	4000	4004	0	0	-3.400000e-01	
+4004	C2	SLES	1	35.7297	-36.0971	31.9473	CC32A	4003	4005	4006	4007	-1.000000e-02	
+4005	H2A	SLES	1	35.1852	-36.5629	32.8179	HCA2	4004	0	0	0	9.000000e-02	
+4006	H2B	SLES	1	35.8447	-36.8684	31.1502	HCA2	4004	0	0	0	9.000000e-02	
+4007	C1	SLES	1	35.3222	-34.6053	31.6655	CC32A	4004	4008	4009	4010	-1.000000e-02	
+4008	H1B	SLES	1	34.5107	-34.6813	32.4013	HCA2	4007	0	0	0	9.000000e-02	
+4009	H1A	SLES	1	35.2923	-35.0153	30.5916	HCA2	4007	0	0	0	9.000000e-02	
+4010	O1	SLES	1	34.8007	-33.4821	31.0034	OC30A	4007	4011	0	0	-3.400000e-01	
+4011	C1	SLES	1	33.4432	-33.5199	30.5866	CTL2	4010	4012	4013	4014	-1.800000e-01	
+4012	H11	SLES	1	32.7004	-33.8769	31.3535	HAL2	4011	0	0	0	9.000000e-02	
+4013	H12	SLES	1	33.3292	-34.1782	29.6888	HAL2	4011	0	0	0	9.000000e-02	
+4014	C2	SLES	1	33.2488	-32.0414	30.2535	CTL2	4011	4015	4016	4017	-1.800000e-01	
+4015	H21	SLES	1	33.3	-31.3733	31.1466	HAL2	4014	0	0	0	9.000000e-02	
+4016	H22	SLES	1	33.9638	-31.6687	29.48	HAL2	4014	0	0	0	9.000000e-02	
+4017	C3	SLES	1	31.8825	-32.0052	29.6982	CTL2	4014	4018	4019	4020	-1.800000e-01	
+4018	H31	SLES	1	31.2256	-32.3929	30.5237	HAL2	4017	0	0	0	9.000000e-02	
+4019	H32	SLES	1	31.9106	-32.7008	28.8144	HAL2	4017	0	0	0	9.000000e-02	
+4020	C4	SLES	1	31.273	-30.7274	29.2201	CTL2	4017	4021	4022	4023	-1.800000e-01	
+4021	H41	SLES	1	31.204	-29.9757	30.0447	HAL2	4020	0	0	0	9.000000e-02	
+4022	H42	SLES	1	31.8689	-30.277	28.392	HAL2	4020	0	0	0	9.000000e-02	
+4023	C5	SLES	1	29.9157	-31.2898	28.7767	CTL2	4020	4024	4025	4026	-1.800000e-01	
+4024	H51	SLES	1	29.3988	-31.7938	29.6363	HAL2	4023	0	0	0	9.000000e-02	
+4025	H52	SLES	1	30.0558	-32.0901	28.0031	HAL2	4023	0	0	0	9.000000e-02	
+4026	C6	SLES	1	28.9496	-30.3386	28.2154	CTL2	4023	4027	4028	4029	-1.800000e-01	
+4027	H61	SLES	1	28.018	-30.4338	28.8368	HAL2	4026	0	0	0	9.000000e-02	
+4028	H62	SLES	1	28.6768	-30.7307	27.199	HAL2	4026	0	0	0	9.000000e-02	
+4029	C7	SLES	1	29.3912	-28.8728	28.1265	CTL2	4026	4030	4031	4032	-1.800000e-01	
+4030	H71	SLES	1	29.5998	-28.4013	29.1159	HAL2	4029	0	0	0	9.000000e-02	
+4031	H72	SLES	1	30.2665	-28.7021	27.4577	HAL2	4029	0	0	0	9.000000e-02	
+4032	C8	SLES	1	28.1608	-28.2938	27.5279	CTL2	4029	4033	4034	4035	-1.800000e-01	
+4033	H81	SLES	1	27.322	-28.5232	28.2434	HAL2	4032	0	0	0	9.000000e-02	
+4034	H82	SLES	1	28.0031	-28.8314	26.5498	HAL2	4032	0	0	0	9.000000e-02	
+4035	C9	SLES	1	28.0798	-26.8372	27.2306	CTL2	4032	4036	4037	4038	-1.800000e-01	
+4036	H91	SLES	1	28.2045	-26.2463	28.1655	HAL2	4035	0	0	0	9.000000e-02	
+4037	H92	SLES	1	28.8722	-26.5486	26.504	HAL2	4035	0	0	0	9.000000e-02	
+4038	C10	SLES	1	26.6699	-26.7558	26.6489	CTL2	4035	4039	4040	4041	-1.800000e-01	
+4039	H10	SLES	1	25.9241	-27.1294	27.4015	HAL2	4038	0	0	0	9.000000e-02	
+4040	H10	SLES	1	26.5872	-27.4289	25.7526	HAL2	4038	0	0	0	9.000000e-02	
+4041	C11	SLES	1	26.2372	-25.3895	26.2265	CTL2	4038	4042	4043	4044	-1.800000e-01	
+4042	H11	SLES	1	26.2997	-24.7296	27.123	HAL2	4041	0	0	0	9.000000e-02	
+4043	H11	SLES	1	26.9671	-25.0307	25.4643	HAL2	4041	0	0	0	9.000000e-02	
+4044	C12	SLES	1	24.8134	-25.4598	25.6673	CTL3	4041	4045	4046	4047	-2.700000e-01	
+4045	H12	SLES	1	24.1343	-24.8342	26.2784	HAL3	4044	0	0	0	9.000000e-02	
+4046	H12	SLES	1	24.8056	-25.1377	24.6077	HAL3	4044	0	0	0	9.000000e-02	
+4047	H12	SLES	1	24.398	-26.4973	25.6883	HAL3	4044	0	0	0	9.000000e-02	
+4048	NA	SLES	1	50.1507	-26.5875	34.2128	NA	0	0	0	0	1.000000e+00	
+4049	S	SLES	1	47.7858	-28.4796	34.1705	SL	4050	4051	4052	4053	1.330000e+00	
+4050	OS1	SLES	1	47.2766	-27.225	33.5909	OSL	4049	4054	0	0	-2.800000e-01	
+4051	OS2	SLES	1	48.1832	-27.7929	35.3793	O2L	4049	0	0	0	-6.500000e-01	
+4052	OS3	SLES	1	48.8076	-28.5697	33.1531	O2L	4049	0	0	0	-6.500000e-01	
+4053	OS4	SLES	1	46.6885	-29.4056	34.187	O2L	4049	0	0	0	-6.500000e-01	
+4054	C2	SLES	1	46.0191	-26.9687	33.1068	CC32A	4050	4055	4056	4057	-1.100000e-01	
+4055	H2A	SLES	1	45.2487	-27.1014	33.9117	HCA2	4054	0	0	0	9.000000e-02	
+4056	H2B	SLES	1	45.7795	-27.6383	32.2387	HCA2	4054	0	0	0	9.000000e-02	
+4057	C1	SLES	1	46.1353	-25.4918	32.6723	CC32A	4054	4058	4059	4060	-1.000000e-02	
+4058	H1B	SLES	1	46.4067	-24.8384	33.5416	HCA2	4057	0	0	0	9.000000e-02	
+4059	H1A	SLES	1	46.9117	-25.3708	31.8774	HCA2	4057	0	0	0	9.000000e-02	
+4060	O1	SLES	1	45.0206	-24.8666	32.1239	OC30A	4057	4061	0	0	-3.400000e-01	
+4061	C2	SLES	1	43.8253	-25.6172	32.012	CC32A	4060	4062	4063	4064	-1.000000e-02	
+4062	H2A	SLES	1	43.4869	-25.9719	33.0275	HCA2	4061	0	0	0	9.000000e-02	
+4063	H2B	SLES	1	43.9667	-26.5082	31.3566	HCA2	4061	0	0	0	9.000000e-02	
+4064	C1	SLES	1	43.1339	-24.2871	31.539	CC32A	4061	4065	4066	4067	-1.000000e-02	
+4065	H1B	SLES	1	42.4503	-24.3297	32.3971	HCA2	4064	0	0	0	9.000000e-02	
+4066	H1A	SLES	1	43.0357	-24.9046	30.5738	HCA2	4064	0	0	0	9.000000e-02	
+4067	O1	SLES	1	42.3453	-23.407	30.7804	OC30A	4064	4068	0	0	-3.400000e-01	
+4068	C1	SLES	1	40.9721	-23.723	30.6004	CTL2	4067	4069	4070	4071	-1.800000e-01	
+4069	H11	SLES	1	40.408	-24.0217	31.5276	HAL2	4068	0	0	0	9.000000e-02	
+4070	H12	SLES	1	40.8574	-24.5578	29.8638	HAL2	4068	0	0	0	9.000000e-02	
+4071	C2	SLES	1	40.4844	-22.3854	30.0455	CTL2	4068	4072	4073	4074	-1.800000e-01	
+4072	H21	SLES	1	40.5355	-21.5511	30.7858	HAL2	4071	0	0	0	9.000000e-02	
+4073	H22	SLES	1	41.0179	-22.0768	29.1136	HAL2	4071	0	0	0	9.000000e-02	
+4074	C3	SLES	1	39.0719	-22.6589	29.7193	CTL2	4071	4075	4076	4077	-1.800000e-01	
+4075	H31	SLES	1	38.6045	-22.9631	30.6952	HAL2	4074	0	0	0	9.000000e-02	
+4076	H32	SLES	1	39.1042	-23.5065	28.9803	HAL2	4074	0	0	0	9.000000e-02	
+4077	C4	SLES	1	38.1946	-21.6046	29.1261	CTL2	4074	4078	4079	4080	-1.800000e-01	
+4078	H41	SLES	1	38.1051	-20.7204	29.8043	HAL2	4077	0	0	0	9.000000e-02	
+4079	H42	SLES	1	38.5913	-21.2489	28.1464	HAL2	4077	0	0	0	9.000000e-02	
+4080	C5	SLES	1	36.9085	-22.4343	29.0134	CTL2	4077	4081	4082	4083	-1.800000e-01	
+4081	H51	SLES	1	36.6022	-22.8242	30.0205	HAL2	4080	0	0	0	9.000000e-02	
+4082	H52	SLES	1	37.0824	-23.345	28.382	HAL2	4080	0	0	0	9.000000e-02	
+4083	C6	SLES	1	35.7284	-21.7647	28.4547	CTL2	4080	4084	4085	4086	-1.800000e-01	
+4084	H61	SLES	1	34.9159	-21.8661	29.2244	HAL2	4083	0	0	0	9.000000e-02	
+4085	H62	SLES	1	35.3974	-22.3882	27.5812	HAL2	4083	0	0	0	9.000000e-02	
+4086	C7	SLES	1	35.8957	-20.2986	28.0371	CTL2	4083	4087	4088	4089	-1.800000e-01	
+4087	H71	SLES	1	36.1469	-19.6128	28.8804	HAL2	4086	0	0	0	9.000000e-02	
+4088	H72	SLES	1	36.6341	-20.1416	27.2168	HAL2	4086	0	0	0	9.000000e-02	
+4089	C8	SLES	1	34.5168	-20.0352	27.5506	CTL2	4086	4090	4091	4092	-1.800000e-01	
+4090	H81	SLES	1	33.8302	-20.2345	28.4207	HAL2	4089	0	0	0	9.000000e-02	
+4091	H82	SLES	1	34.3283	-20.7754	26.7218	HAL2	4089	0	0	0	9.000000e-02	
+4092	C9	SLES	1	34.1483	-18.6953	27.0162	CTL2	4089	4093	4094	4095	-1.800000e-01	
+4093	H91	SLES	1	34.2899	-17.9169	27.799	HAL2	4092	0	0	0	9.000000e-02	
+4094	H92	SLES	1	34.778	-18.4476	26.1323	HAL2	4092	0	0	0	9.000000e-02	
+4095	C10	SLES	1	32.682	-18.9364	26.6634	CTL2	4092	4096	4097	4098	-1.800000e-01	
+4096	H10	SLES	1	32.1159	-19.2546	27.5802	HAL2	4095	0	0	0	9.000000e-02	
+4097	H10	SLES	1	32.6006	-19.7808	25.926	HAL2	4095	0	0	0	9.000000e-02	
+4098	C11	SLES	1	31.9694	-17.7598	26.0801	CTL2	4095	4099	4100	4101	-1.800000e-01	
+4099	H11	SLES	1	32.0333	-16.9312	26.8233	HAL2	4098	0	0	0	9.000000e-02	
+4100	H11	SLES	1	32.5213	-17.4604	25.1591	HAL2	4098	0	0	0	9.000000e-02	
+4101	C12	SLES	1	30.5185	-18.1455	25.7782	CTL3	4098	4102	4103	4104	-2.700000e-01	
+4102	H12	SLES	1	29.8271	-17.5143	26.3696	HAL3	4101	0	0	0	9.000000e-02	
+4103	H12	SLES	1	30.3177	-18.0475	24.6935	HAL3	4101	0	0	0	9.000000e-02	
+4104	H12	SLES	1	30.2942	-19.2064	26.0496	HAL3	4101	0	0	0	9.000000e-02	
+4105	NA	SLES	1	55.4804	-12.8863	33.7309	NA	0	0	0	0	1.000000e+00	
+4106	S	SLES	1	53.4712	-15.0664	34.3511	SL	4107	4108	4109	4110	1.330000e+00	
+4107	OS1	SLES	1	52.7168	-14.0663	33.5766	OSL	4106	4111	0	0	-2.800000e-01	
+4108	OS2	SLES	1	53.8352	-14.0714	35.3351	O2L	4106	0	0	0	-6.500000e-01	
+4109	OS3	SLES	1	54.416	-15.2339	33.271	O2L	4106	0	0	0	-6.500000e-01	
+4110	OS4	SLES	1	52.5497	-16.116	34.6842	O2L	4106	0	0	0	-6.500000e-01	
+4111	C2	SLES	1	51.402	-14.1158	33.1892	CC32A	4107	4112	4113	4114	-1.100000e-01	
+4112	H2A	SLES	1	50.7262	-14.174	34.083	HCA2	4111	0	0	0	9.000000e-02	
+4113	H2B	SLES	1	51.2154	-14.9935	32.5151	HCA2	4111	0	0	0	9.000000e-02	
+4114	C1	SLES	1	51.2356	-12.7763	32.4398	CC32A	4111	4115	4116	4117	-1.000000e-02	
+4115	H1B	SLES	1	51.4563	-11.9093	33.115	HCA2	4114	0	0	0	9.000000e-02	
+4116	H1A	SLES	1	51.92	-12.7262	31.5576	HCA2	4114	0	0	0	9.000000e-02	
+4117	O1	SLES	1	49.9943	-12.4642	31.8958	OC30A	4114	4118	0	0	-3.400000e-01	
+4118	C2	SLES	1	48.9374	-13.3888	32.0776	CC32A	4117	4119	4120	4121	-1.000000e-02	
+4119	H2A	SLES	1	48.7393	-13.5489	33.176	HCA2	4118	0	0	0	9.000000e-02	
+4120	H2B	SLES	1	49.1784	-14.3748	31.6157	HCA2	4118	0	0	0	9.000000e-02	
+4121	C1	SLES	1	47.9991	-12.3187	31.4103	CC32A	4118	4122	4123	4124	-1.000000e-02	
+4122	H1B	SLES	1	47.3974	-12.2652	32.3272	HCA2	4121	0	0	0	9.000000e-02	
+4123	H1A	SLES	1	47.9356	-13.1474	30.6156	HCA2	4121	0	0	0	9.000000e-02	
+4124	O1	SLES	1	47.0199	-11.7611	30.5723	OC30A	4121	4125	0	0	-3.400000e-01	
+4125	C1	SLES	1	45.7101	-12.3092	30.6147	CTL2	4124	4126	4127	4128	-1.800000e-01	
+4126	H11	SLES	1	45.2741	-12.4688	31.6402	HAL2	4125	0	0	0	9.000000e-02	
+4127	H12	SLES	1	45.6837	-13.2974	30.09	HAL2	4125	0	0	0	9.000000e-02	
+4128	C2	SLES	1	44.9647	-11.2204	29.8442	CTL2	4125	4129	4130	4131	-1.800000e-01	
+4129	H21	SLES	1	44.9289	-10.2413	30.3795	HAL2	4128	0	0	0	9.000000e-02	
+4130	H22	SLES	1	45.3686	-11.0569	28.8153	HAL2	4128	0	0	0	9.000000e-02	
+4131	C3	SLES	1	43.5983	-11.7667	29.7399	CTL2	4128	4132	4133	4134	-1.800000e-01	
+4132	H31	SLES	1	43.2618	-11.9062	30.8032	HAL2	4131	0	0	0	9.000000e-02	
+4133	H32	SLES	1	43.7184	-12.7461	29.1994	HAL2	4131	0	0	0	9.000000e-02	
+4134	C4	SLES	1	42.5148	-11.0169	29.035	CTL2	4131	4135	4136	4137	-1.800000e-01	
+4135	H41	SLES	1	42.3278	-10.0246	29.5148	HAL2	4134	0	0	0	9.000000e-02	
+4136	H42	SLES	1	42.7729	-10.8392	27.9646	HAL2	4134	0	0	0	9.000000e-02	
+4137	C5	SLES	1	41.382	-12.0312	29.2427	CTL2	4134	4138	4139	4140	-1.800000e-01	
+4138	H51	SLES	1	41.2206	-12.2222	30.337	HAL2	4137	0	0	0	9.000000e-02	
+4139	H52	SLES	1	41.6599	-13.0258	28.8047	HAL2	4137	0	0	0	9.000000e-02	
+4140	C6	SLES	1	40.0682	-11.6885	28.6863	CTL2	4137	4141	4142	4143	-1.800000e-01	
+4141	H61	SLES	1	39.3432	-11.7308	29.5439	HAL2	4140	0	0	0	9.000000e-02	
+4142	H62	SLES	1	39.7836	-12.5365	28.0072	HAL2	4140	0	0	0	9.000000e-02	
+4143	C7	SLES	1	39.9551	-10.348	27.9502	CTL2	4140	4144	4145	4146	-1.800000e-01	
+4144	H71	SLES	1	40.1485	-9.45865	28.5954	HAL2	4143	0	0	0	9.000000e-02	
+4145	H72	SLES	1	40.5942	-10.2746	27.0397	HAL2	4143	0	0	0	9.000000e-02	
+4146	C8	SLES	1	38.5195	-10.4091	27.5722	CTL2	4143	4147	4148	4149	-1.800000e-01	
+4147	H81	SLES	1	37.9422	-10.5041	28.5344	HAL2	4146	0	0	0	9.000000e-02	
+4148	H82	SLES	1	38.3979	-11.3382	26.9458	HAL2	4146	0	0	0	9.000000e-02	
+4149	C9	SLES	1	37.8924	-9.29576	26.808	CTL2	4146	4150	4151	4152	-1.800000e-01	
+4150	H91	SLES	1	37.9581	-8.34732	27.3867	HAL2	4149	0	0	0	9.000000e-02	
+4151	H92	SLES	1	38.4047	-9.16569	25.8283	HAL2	4149	0	0	0	9.000000e-02	
+4152	C10	SLES	1	36.4658	-9.82495	26.6769	CTL2	4149	4153	4154	4155	-1.800000e-01	
+4153	H10	SLES	1	36.0303	-10.0059	27.6966	HAL2	4152	0	0	0	9.000000e-02	
+4154	H10	SLES	1	36.4737	-10.8177	26.1497	HAL2	4152	0	0	0	9.000000e-02	
+4155	C11	SLES	1	35.5242	-8.93086	25.9375	CTL2	4152	4156	4157	4158	-1.800000e-01	
+4156	H11	SLES	1	35.5022	-7.95459	26.4756	HAL2	4155	0	0	0	9.000000e-02	
+4157	H11	SLES	1	35.9486	-8.77089	24.9193	HAL2	4155	0	0	0	9.000000e-02	
+4158	C12	SLES	1	34.1408	-9.58525	25.885	CTL3	4155	4159	4160	4161	-2.700000e-01	
+4159	H12	SLES	1	33.3984	-8.94521	26.4	HAL3	4158	0	0	0	9.000000e-02	
+4160	H12	SLES	1	33.8472	-9.76779	24.8328	HAL3	4158	0	0	0	9.000000e-02	
+4161	H12	SLES	1	34.1189	-10.5776	26.399	HAL3	4158	0	0	0	9.000000e-02	
+4162	NA	SLES	1	60.9298	1.64418	17.7589	NA	0	0	0	0	1.000000e+00	
+4163	S	SLES	1	59.677	-0.607557	19.3508	SL	4164	4165	4166	4167	1.330000e+00	
+4164	OS1	SLES	1	58.5471	0.0495181	18.6719	OSL	4163	4168	0	0	-2.800000e-01	
+4165	OS2	SLES	1	60.0619	0.637759	19.9766	O2L	4163	0	0	0	-6.500000e-01	
+4166	OS3	SLES	1	60.3175	-0.880562	18.0849	O2L	4163	0	0	0	-6.500000e-01	
+4167	OS4	SLES	1	59.1259	-1.67631	20.1356	O2L	4163	0	0	0	-6.500000e-01	
+4168	C2	SLES	1	57.2199	-0.293442	18.7185	CC32A	4164	4169	4170	4171	-1.100000e-01	
+4169	H2A	SLES	1	56.8322	-0.239842	19.7701	HCA2	4168	0	0	0	9.000000e-02	
+4170	H2B	SLES	1	57.0576	-1.32482	18.3069	HCA2	4168	0	0	0	9.000000e-02	
+4171	C1	SLES	1	56.5759	0.785828	17.8219	CC32A	4168	4172	4173	4174	-1.000000e-02	
+4172	H1B	SLES	1	56.7728	1.81251	18.2263	HCA2	4171	0	0	0	9.000000e-02	
+4173	H1A	SLES	1	56.9765	0.728524	16.7801	HCA2	4171	0	0	0	9.000000e-02	
+4174	O1	SLES	1	55.1982	0.763312	17.6332	OC30A	4171	4175	0	0	-3.400000e-01	
+4175	C2	SLES	1	54.453	-0.242648	18.2946	CC32A	4174	4176	4177	4178	-1.000000e-02	
+4176	H2A	SLES	1	54.5902	-0.164001	19.4111	HCA2	4175	0	0	0	9.000000e-02	
+4177	H2B	SLES	1	54.7719	-1.26114	17.9713	HCA2	4175	0	0	0	9.000000e-02	
+4178	C1	SLES	1	53.1633	0.478817	17.759	CC32A	4175	4179	4180	4181	-1.000000e-02	
+4179	H1B	SLES	1	52.8271	0.65649	18.789	HCA2	4178	0	0	0	9.000000e-02	
+4180	H1A	SLES	1	53.0744	-0.515444	17.188	HCA2	4178	0	0	0	9.000000e-02	
+4181	O1	SLES	1	51.9014	0.661847	17.1705	OC30A	4178	4182	0	0	-3.400000e-01	
+4182	C1	SLES	1	50.8001	-0.0556061	17.7093	CTL2	4181	4183	4184	4185	-1.800000e-01	
+4183	H11	SLES	1	50.6944	-0.0306716	18.8297	HAL2	4182	0	0	0	9.000000e-02	
+4184	H12	SLES	1	50.8517	-1.13244	17.4088	HAL2	4182	0	0	0	9.000000e-02	
+4185	C2	SLES	1	49.6606	0.688909	17.015	CTL2	4182	4186	4187	4188	-1.800000e-01	
+4186	H21	SLES	1	49.5553	1.75006	17.3459	HAL2	4185	0	0	0	9.000000e-02	
+4187	H22	SLES	1	49.7343	0.661981	15.9004	HAL2	4185	0	0	0	9.000000e-02	
+4188	C3	SLES	1	48.4671	-0.0705721	17.4334	CTL2	4185	4189	4190	4191	-1.800000e-01	
+4189	H31	SLES	1	48.4606	-0.00200562	18.5553	HAL2	4188	0	0	0	9.000000e-02	
+4190	H32	SLES	1	48.6503	-1.1202	17.0721	HAL2	4188	0	0	0	9.000000e-02	
+4191	C4	SLES	1	47.1005	0.312422	16.9657	CTL2	4188	4192	4193	4194	-1.800000e-01	
+4192	H41	SLES	1	46.8356	1.34952	17.2882	HAL2	4191	0	0	0	9.000000e-02	
+4193	H42	SLES	1	47.0231	0.266707	15.854	HAL2	4191	0	0	0	9.000000e-02	
+4194	C5	SLES	1	46.3102	-0.785032	17.691	CTL2	4191	4195	4196	4197	-1.800000e-01	
+4195	H51	SLES	1	46.4876	-0.731426	18.7981	HAL2	4194	0	0	0	9.000000e-02	
+4196	H52	SLES	1	46.672	-1.8004	17.3804	HAL2	4194	0	0	0	9.000000e-02	
+4197	C6	SLES	1	44.8543	-0.792326	17.5071	CTL2	4194	4198	4199	4200	-1.800000e-01	
+4198	H61	SLES	1	44.4075	-0.739757	18.5369	HAL2	4197	0	0	0	9.000000e-02	
+4199	H62	SLES	1	44.5923	-1.81162	17.1151	HAL2	4197	0	0	0	9.000000e-02	
+4200	C7	SLES	1	44.2638	0.29928	16.6065	CTL2	4197	4201	4202	4203	-1.800000e-01	
+4201	H71	SLES	1	44.4223	1.33595	16.987	HAL2	4200	0	0	0	9.000000e-02	
+4202	H72	SLES	1	44.6093	0.250531	15.5477	HAL2	4200	0	0	0	9.000000e-02	
+4203	C8	SLES	1	42.828	-0.0712677	16.7007	CTL2	4200	4204	4205	4206	-1.800000e-01	
+4204	H81	SLES	1	42.5588	-0.0213796	17.7931	HAL2	4203	0	0	0	9.000000e-02	
+4205	H82	SLES	1	42.7505	-1.13052	16.3233	HAL2	4203	0	0	0	9.000000e-02	
+4206	C9	SLES	1	41.796	0.716524	15.9719	CTL2	4203	4207	4208	4209	-1.800000e-01	
+4207	H91	SLES	1	41.8042	1.77424	16.3181	HAL2	4206	0	0	0	9.000000e-02	
+4208	H92	SLES	1	41.9918	0.685989	14.8765	HAL2	4206	0	0	0	9.000000e-02	
+4209	C10	SLES	1	40.5351	-0.0423176	16.3804	CTL2	4206	4210	4211	4212	-1.800000e-01	
+4210	H10	SLES	1	40.4331	-0.0391775	17.4993	HAL2	4209	0	0	0	9.000000e-02	
+4211	H10	SLES	1	40.6193	-1.11881	16.0681	HAL2	4209	0	0	0	9.000000e-02	
+4212	C11	SLES	1	39.2616	0.492708	15.8108	CTL2	4209	4213	4214	4215	-1.800000e-01	
+4213	H11	SLES	1	39.1706	1.55386	16.1406	HAL2	4212	0	0	0	9.000000e-02	
+4214	H11	SLES	1	39.3582	0.468091	14.7006	HAL2	4212	0	0	0	9.000000e-02	
+4215	C12	SLES	1	38.0892	-0.360704	16.3027	CTL3	4212	4216	4217	4218	-2.700000e-01	
+4216	H12	SLES	1	37.3878	0.261463	16.8918	HAL3	4215	0	0	0	9.000000e-02	
+4217	H12	SLES	1	37.5761	-0.832578	15.4421	HAL3	4215	0	0	0	9.000000e-02	
+4218	H12	SLES	1	38.419	-1.19245	16.9726	HAL3	4215	0	0	0	9.000000e-02	
+4219	NA	SLES	1	58.7437	16.4056	17.3925	NA	0	0	0	0	1.000000e+00	
+4220	S	SLES	1	57.901	14.3847	19.4854	SL	4221	4222	4223	4224	1.330000e+00	
+4221	OS1	SLES	1	56.6994	14.5983	18.6608	OSL	4220	4225	0	0	-2.800000e-01	
+4222	OS2	SLES	1	57.9801	15.7967	19.7864	O2L	4220	0	0	0	-6.500000e-01	
+4223	OS3	SLES	1	58.656	13.9618	18.3285	O2L	4220	0	0	0	-6.500000e-01	
+4224	OS4	SLES	1	57.5418	13.442	20.5072	O2L	4220	0	0	0	-6.500000e-01	
+4225	C2	SLES	1	55.4731	13.9968	18.7852	CC32A	4221	4226	4227	4228	-1.100000e-01	
+4226	H2A	SLES	1	55.0231	14.2155	19.7894	HCA2	4225	0	0	0	9.000000e-02	
+4227	H2B	SLES	1	55.5543	12.8869	18.6398	HCA2	4225	0	0	0	9.000000e-02	
+4228	C1	SLES	1	54.6698	14.6632	17.6475	CC32A	4225	4229	4230	4231	-1.000000e-02	
+4229	H1B	SLES	1	54.6238	15.7744	17.787	HCA2	4228	0	0	0	9.000000e-02	
+4230	H1A	SLES	1	55.1326	14.4461	16.6536	HCA2	4228	0	0	0	9.000000e-02	
+4231	O1	SLES	1	53.3405	14.2975	17.4645	OC30A	4228	4232	0	0	-3.400000e-01	
+4232	C2	SLES	1	52.7859	13.3425	18.3506	CC32A	4231	4233	4234	4235	-1.000000e-02	
+4233	H2A	SLES	1	52.8393	13.7144	19.4137	HCA2	4232	0	0	0	9.000000e-02	
+4234	H2B	SLES	1	53.329	12.3705	18.2897	HCA2	4232	0	0	0	9.000000e-02	
+4235	C1	SLES	1	51.4065	13.6166	17.6483	CC32A	4232	4236	4237	4238	-1.000000e-02	
+4236	H1B	SLES	1	50.982	13.9588	18.6014	HCA2	4235	0	0	0	9.000000e-02	
+4237	H1A	SLES	1	51.5608	12.5196	17.3398	HCA2	4235	0	0	0	9.000000e-02	
+4238	O1	SLES	1	50.1703	13.3747	17.0278	OC30A	4235	4239	0	0	-3.400000e-01	
+4239	C1	SLES	1	49.2146	12.586	17.7223	CTL2	4238	4240	4241	4242	-1.800000e-01	
+4240	H11	SLES	1	49.0419	12.8553	18.8016	HAL2	4239	0	0	0	9.000000e-02	
+4241	H12	SLES	1	49.5077	11.5062	17.6969	HAL2	4239	0	0	0	9.000000e-02	
+4242	C2	SLES	1	47.9861	12.8765	16.8613	CTL2	4239	4243	4244	4245	-1.800000e-01	
+4243	H21	SLES	1	47.6421	13.9371	16.9199	HAL2	4242	0	0	0	9.000000e-02	
+4244	H22	SLES	1	48.1277	12.5998	15.7881	HAL2	4242	0	0	0	9.000000e-02	
+4245	C3	SLES	1	46.9562	11.9991	17.4492	CTL2	4242	4246	4247	4248	-1.800000e-01	
+4246	H31	SLES	1	46.8711	12.3316	18.5195	HAL2	4245	0	0	0	9.000000e-02	
+4247	H32	SLES	1	47.3756	10.9591	17.3586	HAL2	4245	0	0	0	9.000000e-02	
+4248	C4	SLES	1	45.5688	11.9526	16.8959	CTL2	4245	4249	4250	4251	-1.800000e-01	
+4249	H41	SLES	1	45.0745	12.9538	16.9517	HAL2	4248	0	0	0	9.000000e-02	
+4250	H42	SLES	1	45.5666	11.626	15.8296	HAL2	4248	0	0	0	9.000000e-02	
+4251	C5	SLES	1	44.9856	10.9166	17.8662	CTL2	4248	4252	4253	4254	-1.800000e-01	
+4252	H51	SLES	1	45.084	11.2713	18.9266	HAL2	4251	0	0	0	9.000000e-02	
+4253	H52	SLES	1	45.5693	9.95986	17.817	HAL2	4251	0	0	0	9.000000e-02	
+4254	C6	SLES	1	43.5766	10.5495	17.6839	CTL2	4251	4255	4256	4257	-1.800000e-01	
+4255	H61	SLES	1	43.0703	10.7491	18.6671	HAL2	4254	0	0	0	9.000000e-02	
+4256	H62	SLES	1	43.5567	9.43406	17.5542	HAL2	4254	0	0	0	9.000000e-02	
+4257	C7	SLES	1	42.8231	11.2381	16.5395	CTL2	4254	4258	4259	4260	-1.800000e-01	
+4258	H71	SLES	1	42.7389	12.3447	16.6533	HAL2	4257	0	0	0	9.000000e-02	
+4259	H72	SLES	1	43.2313	11.0131	15.5269	HAL2	4257	0	0	0	9.000000e-02	
+4260	C8	SLES	1	41.4938	10.5984	16.7164	CTL2	4257	4261	4262	4263	-1.800000e-01	
+4261	H81	SLES	1	41.1579	10.8491	17.7616	HAL2	4260	0	0	0	9.000000e-02	
+4262	H82	SLES	1	41.6617	9.48878	16.6115	HAL2	4260	0	0	0	9.000000e-02	
+4263	C9	SLES	1	40.3633	10.945	15.8116	CTL2	4260	4264	4265	4266	-1.800000e-01	
+4264	H91	SLES	1	40.1299	12.0306	15.8864	HAL2	4263	0	0	0	9.000000e-02	
+4265	H92	SLES	1	40.6236	10.6959	14.7584	HAL2	4263	0	0	0	9.000000e-02	
+4266	C10	SLES	1	39.268	10.0512	16.3895	CTL2	4263	4267	4268	4269	-1.800000e-01	
+4267	H10	SLES	1	39.1035	10.3003	17.4726	HAL2	4266	0	0	0	9.000000e-02	
+4268	H10	SLES	1	39.5935	8.97593	16.3526	HAL2	4266	0	0	0	9.000000e-02	
+4269	C11	SLES	1	37.9455	10.1443	15.7004	CTL2	4266	4270	4271	4272	-1.800000e-01	
+4270	H11	SLES	1	37.6155	11.2077	15.7579	HAL2	4269	0	0	0	9.000000e-02	
+4271	H11	SLES	1	38.1086	9.87572	14.6309	HAL2	4269	0	0	0	9.000000e-02	
+4272	C12	SLES	1	36.9515	9.20019	16.3827	CTL3	4269	4273	4274	4275	-2.700000e-01	
+4273	H12	SLES	1	36.1028	9.77792	16.7974	HAL3	4272	0	0	0	9.000000e-02	
+4274	H12	SLES	1	36.599	8.43591	15.663	HAL3	4272	0	0	0	9.000000e-02	
+4275	H12	SLES	1	37.4092	8.64545	17.2384	HAL3	4272	0	0	0	9.000000e-02	
+4276	NA	SLES	1	53.0625	30.1273	17.1271	NA	0	0	0	0	1.000000e+00	
+4277	S	SLES	1	52.4115	28.4753	19.5809	SL	4278	4279	4280	4281	1.330000e+00	
+4278	OS1	SLES	1	51.2948	28.2295	18.6526	OSL	4277	4282	0	0	-2.800000e-01	
+4279	OS2	SLES	1	52.1675	29.8999	19.542	O2L	4277	0	0	0	-6.500000e-01	
+4280	OS3	SLES	1	53.3648	27.9904	18.6096	O2L	4277	0	0	0	-6.500000e-01	
+4281	OS4	SLES	1	52.1357	27.7222	20.772	O2L	4277	0	0	0	-6.500000e-01	
+4282	C2	SLES	1	50.2099	27.4107	18.8362	CC32A	4278	4283	4284	4285	-1.100000e-01	
+4283	H2A	SLES	1	49.6122	27.7367	19.728	HCA2	4282	0	0	0	9.000000e-02	
+4284	H2B	SLES	1	50.5306	26.3429	18.9646	HCA2	4282	0	0	0	9.000000e-02	
+4285	C1	SLES	1	49.4247	27.6159	17.5227	CC32A	4282	4286	4287	4288	-1.000000e-02	
+4286	H1B	SLES	1	49.1387	28.6915	17.3907	HCA2	4285	0	0	0	9.000000e-02	
+4287	H1A	SLES	1	50.0333	27.2965	16.6414	HCA2	4285	0	0	0	9.000000e-02	
+4288	O1	SLES	1	48.2273	26.931	17.3456	OC30A	4285	4289	0	0	-3.400000e-01	
+4289	C2	SLES	1	47.7794	26.0929	18.3952	CC32A	4288	4290	4291	4292	-1.000000e-02	
+4290	H2A	SLES	1	47.6335	26.6899	19.3406	HCA2	4289	0	0	0	9.000000e-02	
+4291	H2B	SLES	1	48.5117	25.2778	18.6028	HCA2	4289	0	0	0	9.000000e-02	
+4292	C1	SLES	1	46.4635	25.8914	17.5595	CC32A	4289	4293	4294	4295	-1.000000e-02	
+4293	H1B	SLES	1	45.8715	26.3292	18.374	HCA2	4292	0	0	0	9.000000e-02	
+4294	H1A	SLES	1	46.8713	24.8166	17.5314	HCA2	4292	0	0	0	9.000000e-02	
+4295	O1	SLES	1	45.3818	25.2496	16.9349	OC30A	4292	4296	0	0	-3.400000e-01	
+4296	C1	SLES	1	44.5323	24.4378	17.7332	CTL2	4295	4297	4298	4299	-1.800000e-01	
+4297	H11	SLES	1	44.1854	24.8904	18.7039	HAL2	4296	0	0	0	9.000000e-02	
+4298	H12	SLES	1	45.0392	23.4722	17.9845	HAL2	4296	0	0	0	9.000000e-02	
+4299	C2	SLES	1	43.378	24.2511	16.7495	CTL2	4296	4300	4301	4302	-1.800000e-01	
+4300	H21	SLES	1	42.8218	25.1944	16.5317	HAL2	4299	0	0	0	9.000000e-02	
+4301	H22	SLES	1	43.6954	23.7859	15.7845	HAL2	4299	0	0	0	9.000000e-02	
+4302	C3	SLES	1	42.4866	23.3153	17.4607	CTL2	4299	4303	4304	4305	-1.800000e-01	
+4303	H31	SLES	1	42.2131	23.8455	18.4133	HAL2	4302	0	0	0	9.000000e-02	
+4304	H32	SLES	1	43.1157	22.4015	17.6477	HAL2	4302	0	0	0	9.000000e-02	
+4305	C4	SLES	1	41.2106	22.84	16.8451	CTL2	4302	4306	4307	4308	-1.800000e-01	
+4306	H41	SLES	1	40.5206	23.6925	16.6288	HAL2	4305	0	0	0	9.000000e-02	
+4307	H42	SLES	1	41.3976	22.2967	15.8892	HAL2	4305	0	0	0	9.000000e-02	
+4308	C5	SLES	1	40.7417	21.9367	17.9937	CTL2	4305	4309	4310	4311	-1.800000e-01	
+4309	H51	SLES	1	40.6433	22.527	18.9435	HAL2	4308	0	0	0	9.000000e-02	
+4310	H52	SLES	1	41.5089	21.1479	18.2116	HAL2	4308	0	0	0	9.000000e-02	
+4311	C6	SLES	1	39.4669	21.2329	17.8124	CTL2	4308	4312	4313	4314	-1.800000e-01	
+4312	H61	SLES	1	38.8208	21.5236	18.6847	HAL2	4311	0	0	0	9.000000e-02	
+4313	H62	SLES	1	39.6887	20.1406	17.9507	HAL2	4311	0	0	0	9.000000e-02	
+4314	C7	SLES	1	38.7265	21.4689	16.4904	CTL2	4311	4315	4316	4317	-1.800000e-01	
+4315	H71	SLES	1	38.4072	22.5261	16.332	HAL2	4314	0	0	0	9.000000e-02	
+4316	H72	SLES	1	39.2858	21.1258	15.5892	HAL2	4314	0	0	0	9.000000e-02	
+4317	C8	SLES	1	37.5432	20.6022	16.7272	CTL2	4314	4318	4319	4320	-1.800000e-01	
+4318	H81	SLES	1	37.0453	20.9931	17.6586	HAL2	4317	0	0	0	9.000000e-02	
+4319	H82	SLES	1	37.9434	19.5629	16.9004	HAL2	4317	0	0	0	9.000000e-02	
+4320	C9	SLES	1	36.4778	20.4811	15.6942	CTL2	4317	4321	4322	4323	-1.800000e-01	
+4321	H91	SLES	1	36.0221	21.4764	15.4932	HAL2	4320	0	0	0	9.000000e-02	
+4322	H92	SLES	1	36.9028	20.0731	14.7497	HAL2	4320	0	0	0	9.000000e-02	
+4323	C10	SLES	1	35.5272	19.5129	16.3953	CTL2	4320	4324	4325	4326	-1.800000e-01	
+4324	H10	SLES	1	35.192	19.9489	17.375	HAL2	4323	0	0	0	9.000000e-02	
+4325	H10	SLES	1	36.066	18.5563	16.6365	HAL2	4323	0	0	0	9.000000e-02	
+4326	C11	SLES	1	34.3017	19.1551	15.619	CTL2	4323	4327	4328	4329	-1.800000e-01	
+4327	H11	SLES	1	33.7586	20.1039	15.4004	HAL2	4326	0	0	0	9.000000e-02	
+4328	H11	SLES	1	34.638	18.7033	14.6571	HAL2	4326	0	0	0	9.000000e-02	
+4329	C12	SLES	1	33.4479	18.1845	16.4399	CTL3	4326	4330	4331	4332	-2.700000e-01	
+4330	H12	SLES	1	32.4577	18.6337	16.6491	HAL3	4329	0	0	0	9.000000e-02	
+4331	H12	SLES	1	33.3429	17.2227	15.9012	HAL3	4329	0	0	0	9.000000e-02	
+4332	H12	SLES	1	33.9069	17.9466	17.431	HAL3	4329	0	0	0	9.000000e-02	
+4333	NA	SLES	1	44.2569	42.0285	16.9794	NA	0	0	0	0	1.000000e+00	
+4334	S	SLES	1	43.5493	40.748	19.6315	SL	4335	4336	4337	4338	1.330000e+00	
+4335	OS1	SLES	1	42.6733	40.0889	18.6479	OSL	4334	4339	0	0	-2.800000e-01	
+4336	OS2	SLES	1	43.0371	42.0479	19.2589	O2L	4334	0	0	0	-6.500000e-01	
+4337	OS3	SLES	1	44.7274	40.3243	18.9106	O2L	4334	0	0	0	-6.500000e-01	
+4338	OS4	SLES	1	43.2348	40.1823	20.9133	O2L	4334	0	0	0	-6.500000e-01	
+4339	C2	SLES	1	41.7575	39.092	18.8683	CC32A	4335	4340	4341	4342	-1.100000e-01	
+4340	H2A	SLES	1	40.9675	39.4304	19.5897	HCA2	4339	0	0	0	9.000000e-02	
+4341	H2B	SLES	1	42.258	38.1673	19.2606	HCA2	4339	0	0	0	9.000000e-02	
+4342	C1	SLES	1	41.1761	38.8695	17.4555	CC32A	4339	4343	4344	4345	-1.000000e-02	
+4343	H1B	SLES	1	40.7081	39.809	17.0622	HCA2	4342	0	0	0	9.000000e-02	
+4344	H1A	SLES	1	41.9735	38.542	16.7441	HCA2	4342	0	0	0	9.000000e-02	
+4345	O1	SLES	1	40.1848	37.9093	17.284	OC30A	4342	4346	0	0	-3.400000e-01	
+4346	C2	SLES	1	39.7446	37.1971	18.4258	CC32A	4345	4347	4348	4349	-1.000000e-02	
+4347	H2A	SLES	1	39.3283	37.9074	19.1963	HCA2	4346	0	0	0	9.000000e-02	
+4348	H2B	SLES	1	40.5794	36.6224	18.8911	HCA2	4346	0	0	0	9.000000e-02	
+4349	C1	SLES	1	38.652	36.5519	17.498	CC32A	4346	4350	4351	4352	-1.000000e-02	
+4350	H1B	SLES	1	37.8582	36.9844	18.1212	HCA2	4349	0	0	0	9.000000e-02	
+4351	H1A	SLES	1	39.2641	35.6118	17.7508	HCA2	4349	0	0	0	9.000000e-02	
+4352	O1	SLES	1	37.8382	35.5775	16.8978	OC30A	4349	4353	0	0	-3.400000e-01	
+4353	C1	SLES	1	37.0465	34.7532	17.7413	CTL2	4352	4354	4355	4356	-1.800000e-01	
+4354	H11	SLES	1	36.4606	35.2841	18.5427	HAL2	4353	0	0	0	9.000000e-02	
+4355	H12	SLES	1	37.6862	33.991	18.2536	HAL2	4353	0	0	0	9.000000e-02	
+4356	C2	SLES	1	36.1317	34.1319	16.6867	CTL2	4353	4357	4358	4359	-1.800000e-01	
+4357	H21	SLES	1	35.4432	34.8675	16.2056	HAL2	4356	0	0	0	9.000000e-02	
+4358	H22	SLES	1	36.6907	33.5832	15.89	HAL2	4356	0	0	0	9.000000e-02	
+4359	C3	SLES	1	35.3385	33.1635	17.4673	CTL2	4356	4360	4361	4362	-1.800000e-01	
+4360	H31	SLES	1	34.8111	33.7821	18.2435	HAL2	4359	0	0	0	9.000000e-02	
+4361	H32	SLES	1	36.0967	32.467	17.9211	HAL2	4359	0	0	0	9.000000e-02	
+4362	C4	SLES	1	34.3025	32.3056	16.8163	CTL2	4359	4363	4364	4365	-1.800000e-01	
+4363	H41	SLES	1	33.5025	32.9242	16.3397	HAL2	4362	0	0	0	9.000000e-02	
+4364	H42	SLES	1	34.7495	31.6542	16.0291	HAL2	4362	0	0	0	9.000000e-02	
+4365	C5	SLES	1	33.8384	31.5445	18.0655	CTL2	4362	4366	4367	4368	-1.800000e-01	
+4366	H51	SLES	1	33.4687	32.26	18.8475	HAL2	4365	0	0	0	9.000000e-02	
+4367	H52	SLES	1	34.7	31.0047	18.5395	HAL2	4365	0	0	0	9.000000e-02	
+4368	C6	SLES	1	32.7769	30.5477	17.8845	CTL2	4365	4369	4370	4371	-1.800000e-01	
+4369	H61	SLES	1	31.9504	30.8376	18.5886	HAL2	4368	0	0	0	9.000000e-02	
+4370	H62	SLES	1	33.1851	29.5788	18.2795	HAL2	4368	0	0	0	9.000000e-02	
+4371	C7	SLES	1	32.234	30.3633	16.4622	CTL2	4368	4372	4373	4374	-1.800000e-01	
+4372	H71	SLES	1	31.742	31.2727	16.0433	HAL2	4371	0	0	0	9.000000e-02	
+4373	H72	SLES	1	32.9919	29.9981	15.7307	HAL2	4371	0	0	0	9.000000e-02	
+4374	C8	SLES	1	31.2238	29.3079	16.7325	CTL2	4371	4375	4376	4377	-1.800000e-01	
+4375	H81	SLES	1	30.5108	29.7382	17.4905	HAL2	4374	0	0	0	9.000000e-02	
+4376	H82	SLES	1	31.7881	28.4367	17.1718	HAL2	4374	0	0	0	9.000000e-02	
+4377	C9	SLES	1	30.3901	28.7607	15.627	CTL2	4374	4378	4379	4380	-1.800000e-01	
+4378	H91	SLES	1	29.7856	29.572	15.1634	HAL2	4377	0	0	0	9.000000e-02	
+4379	H92	SLES	1	31.0382	28.2949	14.851	HAL2	4377	0	0	0	9.000000e-02	
+4380	C10	SLES	1	29.5479	27.7459	16.3975	CTL2	4377	4381	4382	4383	-1.800000e-01	
+4381	H10	SLES	1	28.9751	28.2653	17.2125	HAL2	4380	0	0	0	9.000000e-02	
+4382	H10	SLES	1	30.2183	26.9979	16.9019	HAL2	4380	0	0	0	9.000000e-02	
+4383	C11	SLES	1	28.5639	26.9826	15.5718	CTL2	4380	4384	4385	4386	-1.800000e-01	
+4384	H11	SLES	1	27.8871	27.7264	15.0903	HAL2	4383	0	0	0	9.000000e-02	
+4385	H11	SLES	1	29.138	26.4516	14.7775	HAL2	4383	0	0	0	9.000000e-02	
+4386	C12	SLES	1	27.7958	26.0096	16.4707	CTL3	4383	4387	4388	4389	-2.700000e-01	
+4387	H12	SLES	1	26.7154	26.2517	16.4561	HAL3	4386	0	0	0	9.000000e-02	
+4388	H12	SLES	1	27.9747	24.9674	16.1417	HAL3	4386	0	0	0	9.000000e-02	
+4389	H12	SLES	1	28.122	26.0675	17.5383	HAL3	4386	0	0	0	9.000000e-02	
+4390	NA	SLES	1	32.8529	51.4393	16.9586	NA	0	0	0	0	1.000000e+00	
+4391	S	SLES	1	31.8821	50.4027	19.6339	SL	4392	4393	4394	4395	1.330000e+00	
+4392	OS1	SLES	1	31.3759	49.4338	18.6469	OSL	4391	4396	0	0	-2.800000e-01	
+4393	OS2	SLES	1	31.2106	51.4883	18.9549	O2L	4391	0	0	0	-6.500000e-01	
+4394	OS3	SLES	1	33.2436	50.1656	19.2126	O2L	4391	0	0	0	-6.500000e-01	
+4395	OS4	SLES	1	31.4288	49.9591	20.9222	O2L	4391	0	0	0	-6.500000e-01	
+4396	C2	SLES	1	30.6503	48.2934	18.8796	CC32A	4392	4397	4398	4399	-1.100000e-01	
+4397	H2A	SLES	1	29.6777	48.5369	19.3832	HCA2	4396	0	0	0	9.000000e-02	
+4398	H2B	SLES	1	31.2324	47.5694	19.5094	HCA2	4396	0	0	0	9.000000e-02	
+4399	C1	SLES	1	30.4283	47.7546	17.4499	CC32A	4396	4400	4401	4402	-1.000000e-02	
+4400	H1B	SLES	1	29.8747	48.5001	16.8222	HCA2	4399	0	0	0	9.000000e-02	
+4401	H1A	SLES	1	31.4039	47.5245	16.9555	HCA2	4399	0	0	0	9.000000e-02	
+4402	O1	SLES	1	29.704	46.5791	17.2834	OC30A	4399	4403	0	0	-3.400000e-01	
+4403	C2	SLES	1	29.188	45.9467	18.4404	CC32A	4402	4404	4405	4406	-1.000000e-02	
+4404	H2A	SLES	1	28.4896	46.6409	18.9898	HCA2	4403	0	0	0	9.000000e-02	
+4405	H2B	SLES	1	30.0059	45.6464	19.1363	HCA2	4403	0	0	0	9.000000e-02	
+4406	C1	SLES	1	28.4599	44.9494	17.4677	CC32A	4403	4407	4408	4409	-1.000000e-02	
+4407	H1B	SLES	1	27.4852	45.2694	17.8588	HCA2	4406	0	0	0	9.000000e-02	
+4408	H1A	SLES	1	29.1807	44.2172	17.9842	HCA2	4406	0	0	0	9.000000e-02	
+4409	O1	SLES	1	27.9967	43.7427	16.9187	OC30A	4406	4410	0	0	-3.400000e-01	
+4410	C1	SLES	1	27.2276	42.8814	17.7461	CTL2	4409	4411	4412	4413	-1.800000e-01	
+4411	H11	SLES	1	26.3959	43.368	18.3281	HAL2	4410	0	0	0	9.000000e-02	
+4412	H12	SLES	1	27.8861	42.3623	18.4873	HAL2	4410	0	0	0	9.000000e-02	
+4413	C2	SLES	1	26.6913	41.9306	16.6769	CTL2	4410	4414	4415	4416	-1.800000e-01	
+4414	H21	SLES	1	25.9849	42.4173	15.9622	HAL2	4413	0	0	0	9.000000e-02	
+4415	H22	SLES	1	27.4998	41.4213	16.0978	HAL2	4413	0	0	0	9.000000e-02	
+4416	C3	SLES	1	25.9623	40.9215	17.4685	CTL2	4413	4417	4418	4419	-1.800000e-01	
+4417	H31	SLES	1	25.1744	41.5027	18.0207	HAL2	4416	0	0	0	9.000000e-02	
+4418	H32	SLES	1	26.7333	40.4848	18.1617	HAL2	4416	0	0	0	9.000000e-02	
+4419	C4	SLES	1	25.2735	39.7696	16.8115	CTL2	4416	4420	4421	4422	-1.800000e-01	
+4420	H41	SLES	1	24.4825	40.1186	16.1028	HAL2	4419	0	0	0	9.000000e-02	
+4421	H42	SLES	1	25.9931	39.137	16.2407	HAL2	4419	0	0	0	9.000000e-02	
+4422	C5	SLES	1	24.7222	39.0992	18.0771	CTL2	4419	4423	4424	4425	-1.800000e-01	
+4423	H51	SLES	1	24.0651	39.8104	18.6448	HAL2	4422	0	0	0	9.000000e-02	
+4424	H52	SLES	1	25.5572	38.8398	18.7799	HAL2	4422	0	0	0	9.000000e-02	
+4425	C6	SLES	1	23.9398	37.8711	17.8957	CTL2	4422	4426	4427	4428	-1.800000e-01	
+4426	H61	SLES	1	22.9453	38.0573	18.3848	HAL2	4425	0	0	0	9.000000e-02	
+4427	H62	SLES	1	24.4415	37.0838	18.5201	HAL2	4425	0	0	0	9.000000e-02	
+4428	C7	SLES	1	23.749	37.3766	16.4568	CTL2	4425	4429	4430	4431	-1.800000e-01	
+4429	H71	SLES	1	23.1836	38.0841	15.8054	HAL2	4428	0	0	0	9.000000e-02	
+4430	H72	SLES	1	24.6983	37.0985	15.9426	HAL2	4428	0	0	0	9.000000e-02	
+4431	C8	SLES	1	22.9344	36.1649	16.732	CTL2	4428	4432	4433	4434	-1.800000e-01	
+4432	H81	SLES	1	22.0097	36.5196	17.268	HAL2	4431	0	0	0	9.000000e-02	
+4433	H82	SLES	1	23.5572	35.5135	17.4088	HAL2	4431	0	0	0	9.000000e-02	
+4434	C9	SLES	1	22.4715	35.297	15.6142	CTL2	4431	4435	4436	4437	-1.800000e-01	
+4435	H91	SLES	1	21.827	35.8783	14.9175	HAL2	4434	0	0	0	9.000000e-02	
+4436	H92	SLES	1	23.3448	34.8909	15.0559	HAL2	4434	0	0	0	9.000000e-02	
+4437	C10	SLES	1	21.7068	34.2308	16.3958	CTL2	4434	4438	4439	4440	-1.800000e-01	
+4438	H10	SLES	1	20.8871	34.7111	16.9954	HAL2	4437	0	0	0	9.000000e-02	
+4439	H10	SLES	1	22.3936	33.7312	17.1322	HAL2	4437	0	0	0	9.000000e-02	
+4440	C11	SLES	1	21.0852	33.1582	15.5617	CTL2	4437	4441	4442	4443	-1.800000e-01	
+4441	H11	SLES	1	20.3885	33.6554	14.8473	HAL2	4440	0	0	0	9.000000e-02	
+4442	H11	SLES	1	21.9041	32.6698	14.9845	HAL2	4440	0	0	0	9.000000e-02	
+4443	C12	SLES	1	20.3567	32.1665	16.4732	CTL3	4440	4444	4445	4446	-2.700000e-01	
+4444	H12	SLES	1	19.2764	32.1511	16.2306	HAL3	4443	0	0	0	9.000000e-02	
+4445	H12	SLES	1	20.8024	31.158	16.3694	HAL3	4443	0	0	0	9.000000e-02	
+4446	H12	SLES	1	20.4379	32.4416	17.5535	HAL3	4443	0	0	0	9.000000e-02	
+4447	NA	SLES	1	19.5057	57.8235	17.0662	NA	0	0	0	0	1.000000e+00	
+4448	S	SLES	1	18.1669	56.8124	19.588	SL	4449	4450	4451	4452	1.330000e+00	
+4449	OS1	SLES	1	18.1107	55.6786	18.6496	OSL	4448	4453	0	0	-2.800000e-01	
+4450	OS2	SLES	1	17.4678	57.661	18.649	O2L	4448	0	0	0	-6.500000e-01	
+4451	OS3	SLES	1	19.6081	56.855	19.4966	O2L	4448	0	0	0	-6.500000e-01	
+4452	OS4	SLES	1	17.5246	56.3828	20.7983	O2L	4448	0	0	0	-6.500000e-01	
+4453	C2	SLES	1	17.5958	54.4265	18.8693	CC32A	4449	4454	4455	4456	-1.100000e-01	
+4454	H2A	SLES	1	16.504	54.4843	19.1214	HCA2	4453	0	0	0	9.000000e-02	
+4455	H2B	SLES	1	18.1484	53.905	19.6952	HCA2	4453	0	0	0	9.000000e-02	
+4456	C1	SLES	1	17.8266	53.7389	17.5064	CC32A	4453	4457	4458	4459	-1.000000e-02	
+4457	H1B	SLES	1	17.2962	54.2878	16.6857	HCA2	4456	0	0	0	9.000000e-02	
+4458	H1A	SLES	1	18.9163	53.6956	17.2621	HCA2	4456	0	0	0	9.000000e-02	
+4459	O1	SLES	1	17.413	52.421	17.3439	OC30A	4456	4460	0	0	-3.400000e-01	
+4460	C2	SLES	1	16.7796	51.7834	18.438	CC32A	4459	4461	4462	4463	-1.000000e-02	
+4461	H2A	SLES	1	15.8473	52.3441	18.7343	HCA2	4460	0	0	0	9.000000e-02	
+4462	H2B	SLES	1	17.4559	51.7317	19.3232	HCA2	4460	0	0	0	9.000000e-02	
+4463	C1	SLES	1	16.5147	50.5731	17.4706	CC32A	4460	4464	4465	4466	-1.000000e-02	
+4464	H1B	SLES	1	15.4317	50.6957	17.6034	HCA2	4463	0	0	0	9.000000e-02	
+4465	H1A	SLES	1	17.2273	50.0658	18.217	HCA2	4463	0	0	0	9.000000e-02	
+4466	O1	SLES	1	16.4451	49.2532	16.9964	OC30A	4463	4467	0	0	-3.400000e-01	
+4467	C1	SLES	1	15.6938	48.3099	17.7472	CTL2	4466	4468	4469	4470	-1.800000e-01	
+4468	H11	SLES	1	14.6688	48.6417	18.0737	HAL2	4467	0	0	0	9.000000e-02	
+4469	H12	SLES	1	16.2519	48.0134	18.6708	HAL2	4467	0	0	0	9.000000e-02	
+4470	C2	SLES	1	15.6245	47.1803	16.7206	CTL2	4467	4471	4472	4473	-1.800000e-01	
+4471	H21	SLES	1	15.0211	47.4365	15.8167	HAL2	4470	0	0	0	9.000000e-02	
+4472	H22	SLES	1	16.6312	46.8214	16.395	HAL2	4470	0	0	0	9.000000e-02	
+4473	C3	SLES	1	14.9495	46.0997	17.4642	CTL2	4470	4474	4475	4476	-1.800000e-01	
+4474	H31	SLES	1	13.9541	46.5307	17.7589	HAL2	4473	0	0	0	9.000000e-02	
+4475	H32	SLES	1	15.6093	45.9047	18.3544	HAL2	4473	0	0	0	9.000000e-02	
+4476	C4	SLES	1	14.6794	44.7734	16.8309	CTL2	4473	4477	4478	4479	-1.800000e-01	
+4477	H41	SLES	1	14.0219	44.8775	15.9327	HAL2	4476	0	0	0	9.000000e-02	
+4478	H42	SLES	1	15.6245	44.2754	16.5104	HAL2	4476	0	0	0	9.000000e-02	
+4479	C5	SLES	1	13.9948	44.0996	18.0277	CTL2	4476	4480	4481	4482	-1.800000e-01	
+4480	H51	SLES	1	13.094	44.6878	18.3481	HAL2	4479	0	0	0	9.000000e-02	
+4481	H52	SLES	1	14.6775	44.0921	18.9178	HAL2	4479	0	0	0	9.000000e-02	
+4482	C6	SLES	1	13.5401	42.7164	17.8454	CTL2	4479	4483	4484	4485	-1.800000e-01	
+4483	H61	SLES	1	12.4424	42.7124	18.0862	HAL2	4482	0	0	0	9.000000e-02	
+4484	H62	SLES	1	14.0303	42.1149	18.6573	HAL2	4482	0	0	0	9.000000e-02	
+4485	C7	SLES	1	13.7938	42.0781	16.4744	CTL2	4482	4486	4487	4488	-1.800000e-01	
+4486	H71	SLES	1	13.2654	42.5856	15.6331	HAL2	4485	0	0	0	9.000000e-02	
+4487	H72	SLES	1	14.8728	41.9806	16.2116	HAL2	4485	0	0	0	9.000000e-02	
+4488	C8	SLES	1	13.1986	40.7401	16.7256	CTL2	4485	4489	4490	4491	-1.800000e-01	
+4489	H81	SLES	1	12.1225	40.9192	17.0049	HAL2	4488	0	0	0	9.000000e-02	
+4490	H82	SLES	1	13.7645	40.302	17.5964	HAL2	4488	0	0	0	9.000000e-02	
+4491	C9	SLES	1	13.1938	39.7037	15.6567	CTL2	4488	4492	4493	4494	-1.800000e-01	
+4492	H91	SLES	1	12.6261	40.0672	14.7711	HAL2	4491	0	0	0	9.000000e-02	
+4493	H92	SLES	1	14.2365	39.4613	15.3516	HAL2	4491	0	0	0	9.000000e-02	
+4494	C10	SLES	1	12.4987	38.5587	16.3905	CTL2	4491	4495	4496	4497	-1.800000e-01	
+4495	H10	SLES	1	11.4823	38.8885	16.7374	HAL2	4494	0	0	0	9.000000e-02	
+4496	H10	SLES	1	13.0809	38.2871	17.3129	HAL2	4494	0	0	0	9.000000e-02	
+4497	C11	SLES	1	12.3178	37.3105	15.5894	CTL2	4494	4498	4499	4500	-1.800000e-01	
+4498	H11	SLES	1	11.7215	37.5791	14.6865	HAL2	4497	0	0	0	9.000000e-02	
+4499	H11	SLES	1	13.3299	36.9744	15.2651	HAL2	4497	0	0	0	9.000000e-02	
+4500	C12	SLES	1	11.6119	36.2564	16.4471	CTL3	4497	4501	4502	4503	-2.700000e-01	
+4501	H12	SLES	1	10.6439	35.9788	15.9867	HAL3	4500	0	0	0	9.000000e-02	
+4502	H12	SLES	1	12.2632	35.3692	16.5701	HAL3	4500	0	0	0	9.000000e-02	
+4503	H12	SLES	1	11.3818	36.6283	17.4758	HAL3	4500	0	0	0	9.000000e-02	
+4504	NA	SLES	1	4.97357	60.7985	17.2952	NA	0	0	0	0	1.000000e+00	
+4505	S	SLES	1	3.29597	59.5683	19.4967	SL	4506	4507	4508	4509	1.330000e+00	
+4506	OS1	SLES	1	3.70875	58.4316	18.656	OSL	4505	4510	0	0	-2.800000e-01	
+4507	OS2	SLES	1	2.68872	60.2247	18.3605	O2L	4505	0	0	0	-6.500000e-01	
+4508	OS3	SLES	1	4.67418	59.9237	19.7448	O2L	4505	0	0	0	-6.500000e-01	
+4509	OS4	SLES	1	2.47946	59.0322	20.5492	O2L	4505	0	0	0	-6.500000e-01	
+4510	C2	SLES	1	3.42718	57.1017	18.8381	CC32A	4506	4511	4512	4513	-1.100000e-01	
+4511	H2A	SLES	1	2.31947	56.9239	18.8209	HCA2	4510	0	0	0	9.000000e-02	
+4512	H2B	SLES	1	3.85567	56.7301	19.8065	HCA2	4510	0	0	0	9.000000e-02	
+4513	C1	SLES	1	4.12346	56.4547	17.6214	CC32A	4510	4514	4515	4516	-1.000000e-02	
+4514	H1B	SLES	1	3.70908	56.8581	16.6613	HCA2	4513	0	0	0	9.000000e-02	
+4515	H1A	SLES	1	5.22435	56.6464	17.6447	HCA2	4513	0	0	0	9.000000e-02	
+4516	O1	SLES	1	4.04543	55.0754	17.4618	OC30A	4513	4517	0	0	-3.400000e-01	
+4517	C2	SLES	1	3.30911	54.3361	18.4189	CC32A	4516	4518	4519	4520	-1.000000e-02	
+4518	H2A	SLES	1	2.23712	54.6848	18.4456	HCA2	4517	0	0	0	9.000000e-02	
+4519	H2B	SLES	1	3.74259	54.451	19.4399	HCA2	4517	0	0	0	9.000000e-02	
+4520	C1	SLES	1	3.54736	53.0785	17.5064	CC32A	4517	4521	4522	4523	-1.000000e-02	
+4521	H1B	SLES	1	2.46382	52.9636	17.3709	HCA2	4520	0	0	0	9.000000e-02	
+4522	H1A	SLES	1	4.14393	52.7542	18.4344	HCA2	4520	0	0	0	9.000000e-02	
+4523	O1	SLES	1	3.87201	51.7663	17.1259	OC30A	4520	4524	0	0	-3.400000e-01	
+4524	C1	SLES	1	3.17193	50.6963	17.7447	CTL2	4523	4525	4526	4527	-1.800000e-01	
+4525	H11	SLES	1	2.05232	50.802	17.7954	HAL2	4524	0	0	0	9.000000e-02	
+4526	H12	SLES	1	3.53489	50.5473	18.7928	HAL2	4524	0	0	0	9.000000e-02	
+4527	C2	SLES	1	3.59315	49.559	16.8151	CTL2	4524	4528	4529	4530	-1.800000e-01	
+4528	H21	SLES	1	3.19086	49.6593	15.7784	HAL2	4527	0	0	0	9.000000e-02	
+4529	H22	SLES	1	4.70091	49.4231	16.7629	HAL2	4527	0	0	0	9.000000e-02	
+4530	C3	SLES	1	2.9956	48.3716	17.4548	CTL2	4527	4531	4532	4533	-1.800000e-01	
+4531	H31	SLES	1	1.89126	48.58	17.4745	HAL2	4530	0	0	0	9.000000e-02	
+4532	H32	SLES	1	3.44192	48.3433	18.4871	HAL2	4530	0	0	0	9.000000e-02	
+4533	C4	SLES	1	3.17091	47.0063	16.8732	CTL2	4530	4534	4535	4536	-1.800000e-01	
+4534	H41	SLES	1	2.74756	46.9463	15.8403	HAL2	4533	0	0	0	9.000000e-02	
+4535	H42	SLES	1	4.2479	46.7212	16.8215	HAL2	4533	0	0	0	9.000000e-02	
+4536	C5	SLES	1	2.36836	46.2225	17.9204	CTL2	4533	4537	4538	4539	-1.800000e-01	
+4537	H51	SLES	1	1.31462	46.6053	17.9761	HAL2	4536	0	0	0	9.000000e-02	
+4538	H52	SLES	1	2.79748	46.382	18.9445	HAL2	4536	0	0	0	9.000000e-02	
+4539	C6	SLES	1	2.26977	44.7699	17.7366	CTL2	4536	4540	4541	4542	-1.800000e-01	
+4540	H61	SLES	1	1.1721	44.5304	17.7115	HAL2	4539	0	0	0	9.000000e-02	
+4541	H62	SLES	1	2.65918	44.3064	18.6825	HAL2	4539	0	0	0	9.000000e-02	
+4542	C7	SLES	1	2.97957	44.176	16.5139	CTL2	4539	4543	4544	4545	-1.800000e-01	
+4543	H71	SLES	1	2.58063	44.539	15.5373	HAL2	4542	0	0	0	9.000000e-02	
+4544	H72	SLES	1	4.08599	44.312	16.5207	HAL2	4542	0	0	0	9.000000e-02	
+4545	C8	SLES	1	2.63201	42.7454	16.7138	CTL2	4542	4546	4547	4548	-1.800000e-01	
+4546	H81	SLES	1	1.50727	42.6899	16.7179	HAL2	4545	0	0	0	9.000000e-02	
+4547	H82	SLES	1	3.04467	42.4589	17.7228	HAL2	4545	0	0	0	9.000000e-02	
+4548	C9	SLES	1	3.10533	41.7123	15.7518	CTL2	4545	4549	4550	4551	-1.800000e-01	
+4549	H91	SLES	1	2.71002	41.9254	14.7334	HAL2	4548	0	0	0	9.000000e-02	
+4550	H92	SLES	1	4.21796	41.6982	15.7194	HAL2	4548	0	0	0	9.000000e-02	
+4551	C10	SLES	1	2.50453	40.4575	16.3819	CTL2	4548	4552	4553	4554	-1.800000e-01	
+4552	H10	SLES	1	1.3884	40.5635	16.4545	HAL2	4551	0	0	0	9.000000e-02	
+4553	H10	SLES	1	2.88534	40.3381	17.4327	HAL2	4551	0	0	0	9.000000e-02	
+4554	C11	SLES	1	2.78929	39.1846	15.6532	CTL2	4551	4555	4556	4557	-1.800000e-01	
+4555	H11	SLES	1	2.39089	39.2984	14.6181	HAL2	4554	0	0	0	9.000000e-02	
+4556	H11	SLES	1	3.89706	39.072	15.6018	HAL2	4554	0	0	0	9.000000e-02	
+4557	C12	SLES	1	2.12892	38.0185	16.3941	CTL3	4554	4558	4559	4560	-2.700000e-01	
+4558	H12	SLES	1	1.38318	37.5267	15.7399	HAL3	4557	0	0	0	9.000000e-02	
+4559	H12	SLES	1	2.89953	37.298	16.7311	HAL3	4557	0	0	0	9.000000e-02	
+4560	H12	SLES	1	1.58101	38.351	17.3099	HAL3	4557	0	0	0	9.000000e-02	
+4561	NA	SLES	1	-9.90967	60.1552	17.6314	NA	0	0	0	0	1.000000e+00	
+4562	S	SLES	1	-11.7666	58.5065	19.3657	SL	4563	4564	4565	4566	1.330000e+00	
+4563	OS1	SLES	1	-10.9273	57.5192	18.6657	OSL	4562	4567	0	0	-2.800000e-01	
+4564	OS2	SLES	1	-12.2062	59.0671	18.1075	O2L	4562	0	0	0	-6.500000e-01	
+4565	OS3	SLES	1	-10.5997	59.1343	19.9416	O2L	4562	0	0	0	-6.500000e-01	
+4566	OS4	SLES	1	-12.6792	57.766	20.1907	O2L	4562	0	0	0	-6.500000e-01	
+4567	C2	SLES	1	-10.9516	56.1533	18.7879	CC32A	4563	4568	4569	4570	-1.100000e-01	
+4568	H2A	SLES	1	-11.9569	55.7463	18.5004	HCA2	4567	0	0	0	9.000000e-02	
+4569	H2B	SLES	1	-10.7016	55.8401	19.8363	HCA2	4567	0	0	0	9.000000e-02	
+4570	C1	SLES	1	-9.85819	55.7201	17.7878	CC32A	4567	4571	4572	4573	-1.000000e-02	
+4571	H1B	SLES	1	-10.1037	56.0669	16.7506	HCA2	4570	0	0	0	9.000000e-02	
+4572	H1A	SLES	1	-8.86379	56.1389	18.0793	HCA2	4570	0	0	0	9.000000e-02	
+4573	O1	SLES	1	-9.59636	54.3634	17.6295	OC30A	4570	4574	0	0	-3.400000e-01	
+4574	C2	SLES	1	-10.3662	53.4454	18.3842	CC32A	4573	4575	4576	4577	-1.000000e-02	
+4575	H2A	SLES	1	-11.4617	53.5582	18.142	HCA2	4574	0	0	0	9.000000e-02	
+4576	H2B	SLES	1	-10.229	53.6062	19.4791	HCA2	4574	0	0	0	9.000000e-02	
+4577	C1	SLES	1	-9.64855	52.3063	17.5729	CC32A	4574	4578	4579	4580	-1.000000e-02	
+4578	H1B	SLES	1	-10.6158	51.9708	17.176	HCA2	4577	0	0	0	9.000000e-02	
+4579	H1A	SLES	1	-9.23996	52.0765	18.623	HCA2	4577	0	0	0	9.000000e-02	
+4580	O1	SLES	1	-8.96664	51.1096	17.2991	OC30A	4577	4581	0	0	-3.400000e-01	
+4581	C1	SLES	1	-9.54887	49.8907	17.7386	CTL2	4580	4582	4583	4584	-1.800000e-01	
+4582	H11	SLES	1	-10.6429	49.7551	17.5107	HAL2	4581	0	0	0	9.000000e-02	
+4583	H12	SLES	1	-9.42813	49.7776	18.8454	HAL2	4581	0	0	0	9.000000e-02	
+4584	C2	SLES	1	-8.67985	48.9084	16.9544	CTL2	4581	4585	4586	4587	-1.800000e-01	
+4585	H21	SLES	1	-8.83007	48.965	15.8495	HAL2	4584	0	0	0	9.000000e-02	
+4586	H22	SLES	1	-7.59013	49.0119	17.1783	HAL2	4584	0	0	0	9.000000e-02	
+4587	C3	SLES	1	-9.14493	47.5956	17.4408	CTL2	4584	4588	4589	4590	-1.800000e-01	
+4588	H31	SLES	1	-10.2391	47.5648	17.1855	HAL2	4587	0	0	0	9.000000e-02	
+4589	H32	SLES	1	-8.9675	47.6187	18.5515	HAL2	4587	0	0	0	9.000000e-02	
+4590	C4	SLES	1	-8.54399	46.3239	16.9359	CTL2	4587	4591	4592	4593	-1.800000e-01	
+4591	H41	SLES	1	-8.68055	46.2195	15.8313	HAL2	4590	0	0	0	9.000000e-02	
+4592	H42	SLES	1	-7.45138	46.2753	17.1544	HAL2	4590	0	0	0	9.000000e-02	
+4593	C5	SLES	1	-9.38881	45.3447	17.7621	CTL2	4590	4594	4595	4596	-1.800000e-01	
+4594	H51	SLES	1	-10.4814	45.4935	17.5521	HAL2	4593	0	0	0	9.000000e-02	
+4595	H52	SLES	1	-9.26607	45.5479	18.8584	HAL2	4593	0	0	0	9.000000e-02	
+4596	C6	SLES	1	-9.12481	43.9132	17.5762	CTL2	4593	4597	4598	4599	-1.800000e-01	
+4597	H61	SLES	1	-10.1054	43.4484	17.2842	HAL2	4596	0	0	0	9.000000e-02	
+4598	H62	SLES	1	-8.88653	43.5029	18.5941	HAL2	4596	0	0	0	9.000000e-02	
+4599	C7	SLES	1	-8.02856	43.5349	16.5729	CTL2	4596	4600	4601	4602	-1.800000e-01	
+4600	H71	SLES	1	-8.24674	43.8463	15.5241	HAL2	4599	0	0	0	9.000000e-02	
+4601	H72	SLES	1	-7.01295	43.9013	16.8504	HAL2	4599	0	0	0	9.000000e-02	
+4602	C8	SLES	1	-8.09798	42.056	16.6974	CTL2	4599	4603	4604	4605	-1.800000e-01	
+4603	H81	SLES	1	-9.15088	41.764	16.4249	HAL2	4602	0	0	0	9.000000e-02	
+4604	H82	SLES	1	-7.89115	41.8208	17.7802	HAL2	4602	0	0	0	9.000000e-02	
+4605	C9	SLES	1	-7.19422	41.1878	15.8934	CTL2	4602	4606	4607	4608	-1.800000e-01	
+4606	H91	SLES	1	-7.36656	41.3553	14.8067	HAL2	4605	0	0	0	9.000000e-02	
+4607	H92	SLES	1	-6.13094	41.4106	16.1364	HAL2	4605	0	0	0	9.000000e-02	
+4608	C10	SLES	1	-7.64554	39.8089	16.3704	CTL2	4605	4609	4610	4611	-1.800000e-01	
+4609	H10	SLES	1	-8.7417	39.6735	16.1647	HAL2	4608	0	0	0	9.000000e-02	
+4610	H10	SLES	1	-7.51494	39.7285	17.4839	HAL2	4608	0	0	0	9.000000e-02	
+4611	C11	SLES	1	-6.92519	38.6568	15.7489	CTL2	4608	4612	4613	4614	-1.800000e-01	
+4612	H11	SLES	1	-7.07505	38.7275	14.6464	HAL2	4611	0	0	0	9.000000e-02	
+4613	H11	SLES	1	-5.84068	38.7832	15.9733	HAL2	4611	0	0	0	9.000000e-02	
+4614	C12	SLES	1	-7.47888	37.3473	16.3177	CTL3	4611	4615	4616	4617	-2.700000e-01	
+4615	H12	SLES	1	-7.91945	36.7371	15.5055	HAL3	4614	0	0	0	9.000000e-02	
+4616	H12	SLES	1	-6.67679	36.7924	16.8422	HAL3	4614	0	0	0	9.000000e-02	
+4617	H12	SLES	1	-8.29118	37.5176	17.0664	HAL3	4614	0	0	0	9.000000e-02	
+4618	NA	SLES	1	-24.2677	55.8762	18.0535	NA	0	0	0	0	1.000000e+00	
+4619	S	SLES	1	-26.0527	53.716	19.2032	SL	4620	4621	4622	4623	1.330000e+00	
+4620	OS1	SLES	1	-24.8795	52.997	18.6779	OSL	4619	4624	0	0	-2.800000e-01	
+4621	OS2	SLES	1	-26.3115	54.2995	17.9059	O2L	4619	0	0	0	-6.500000e-01	
+4622	OS3	SLES	1	-25.2148	54.5072	20.0746	O2L	4619	0	0	0	-6.500000e-01	
+4623	OS4	SLES	1	-26.9393	52.725	19.7452	O2L	4619	0	0	0	-6.500000e-01	
+4624	C2	SLES	1	-24.6264	51.6497	18.722	CC32A	4620	4625	4626	4627	-1.100000e-01	
+4625	H2A	SLES	1	-25.425	51.0773	18.1802	HCA2	4624	0	0	0	9.000000e-02	
+4626	H2B	SLES	1	-24.5553	51.2896	19.7825	HCA2	4624	0	0	0	9.000000e-02	
+4627	C1	SLES	1	-23.2679	51.5525	17.9949	CC32A	4624	4628	4629	4630	-1.000000e-02	
+4628	H1B	SLES	1	-23.3447	51.9452	16.9479	HCA2	4627	0	0	0	9.000000e-02	
+4629	H1A	SLES	1	-22.4832	52.1338	18.5385	HCA2	4627	0	0	0	9.000000e-02	
+4630	O1	SLES	1	-22.6823	50.301	17.8367	OC30A	4627	4631	0	0	-3.400000e-01	
+4631	C2	SLES	1	-23.3782	49.1736	18.3361	CC32A	4630	4632	4633	4634	-1.000000e-02	
+4632	H2A	SLES	1	-24.3881	49.0842	17.8426	HCA2	4631	0	0	0	9.000000e-02	
+4633	H2B	SLES	1	-23.5299	49.2472	19.4384	HCA2	4631	0	0	0	9.000000e-02	
+4634	C1	SLES	1	-22.2617	48.2932	17.6659	CC32A	4631	4635	4636	4637	-1.000000e-02	
+4635	H1B	SLES	1	-23.0154	47.8092	17.031	HCA2	4634	0	0	0	9.000000e-02	
+4636	H1A	SLES	1	-22.059	48.0465	18.7707	HCA2	4634	0	0	0	9.000000e-02	
+4637	O1	SLES	1	-21.2871	47.295	17.5052	OC30A	4634	4638	0	0	-3.400000e-01	
+4638	C1	SLES	1	-21.6672	45.9447	17.7293	CTL2	4637	4639	4640	4641	-1.800000e-01	
+4639	H11	SLES	1	-22.6238	45.6124	17.2376	HAL2	4638	0	0	0	9.000000e-02	
+4640	H12	SLES	1	-21.7764	45.7472	18.8254	HAL2	4638	0	0	0	9.000000e-02	
+4641	C2	SLES	1	-20.4481	45.2452	17.1299	CTL2	4638	4642	4643	4644	-1.800000e-01	
+4642	H21	SLES	1	-20.3548	45.3816	16.0257	HAL2	4641	0	0	0	9.000000e-02	
+4643	H22	SLES	1	-19.4876	45.5458	17.6151	HAL2	4641	0	0	0	9.000000e-02	
+4644	C3	SLES	1	-20.7067	43.8227	17.423	CTL2	4641	4645	4646	4647	-1.800000e-01	
+4645	H31	SLES	1	-21.6805	43.5952	16.9099	HAL2	4644	0	0	0	9.000000e-02	
+4646	H32	SLES	1	-20.7933	43.7689	18.5435	HAL2	4644	0	0	0	9.000000e-02	
+4647	C4	SLES	1	-19.7404	42.7584	17.0151	CTL2	4644	4648	4649	4650	-1.800000e-01	
+4648	H41	SLES	1	-19.5984	42.7407	15.9063	HAL2	4647	0	0	0	9.000000e-02	
+4649	H42	SLES	1	-18.7421	42.912	17.4881	HAL2	4647	0	0	0	9.000000e-02	
+4650	C5	SLES	1	-20.5098	41.5487	17.5625	CTL2	4647	4651	4652	4653	-1.800000e-01	
+4651	H51	SLES	1	-21.5323	41.4917	17.1027	HAL2	4650	0	0	0	9.000000e-02	
+4652	H52	SLES	1	-20.6851	41.6606	18.6649	HAL2	4650	0	0	0	9.000000e-02	
+4653	C6	SLES	1	-19.8993	40.2277	17.3743	CTL2	4650	4654	4655	4656	-1.800000e-01	
+4654	H61	SLES	1	-20.6606	39.6044	16.8313	HAL2	4653	0	0	0	9.000000e-02	
+4655	H62	SLES	1	-19.8109	39.7737	18.3977	HAL2	4653	0	0	0	9.000000e-02	
+4656	C7	SLES	1	-18.5496	40.1848	16.6477	CTL2	4653	4657	4658	4659	-1.800000e-01	
+4657	H71	SLES	1	-18.59	40.5496	15.5942	HAL2	4656	0	0	0	9.000000e-02	
+4658	H72	SLES	1	-17.73	40.7208	17.1802	HAL2	4656	0	0	0	9.000000e-02	
+4659	C8	SLES	1	-18.3146	38.718	16.6773	CTL2	4656	4660	4661	4662	-1.800000e-01	
+4660	H81	SLES	1	-19.1873	38.2463	16.1443	HAL2	4659	0	0	0	9.000000e-02	
+4661	H82	SLES	1	-18.3096	38.4216	17.7648	HAL2	4659	0	0	0	9.000000e-02	
+4662	C9	SLES	1	-17.0835	38.1387	16.0728	CTL2	4659	4663	4664	4665	-1.800000e-01	
+4663	H91	SLES	1	-17.0399	38.3767	14.9865	HAL2	4662	0	0	0	9.000000e-02	
+4664	H92	SLES	1	-16.1789	38.5481	16.5761	HAL2	4662	0	0	0	9.000000e-02	
+4665	C10	SLES	1	-17.3123	36.6556	16.3569	CTL2	4662	4666	4667	4668	-1.800000e-01	
+4666	H10	SLES	1	-18.2758	36.3208	15.886	HAL2	4665	0	0	0	9.000000e-02	
+4667	H10	SLES	1	-17.4208	36.4912	17.4635	HAL2	4665	0	0	0	9.000000e-02	
+4668	C11	SLES	1	-16.233	35.7439	15.8706	CTL2	4665	4669	4670	4671	-1.800000e-01	
+4669	H11	SLES	1	-16.143	35.8939	14.7695	HAL2	4668	0	0	0	9.000000e-02	
+4670	H11	SLES	1	-15.2826	36.0657	16.3563	HAL2	4668	0	0	0	9.000000e-02	
+4671	C12	SLES	1	-16.5949	34.2982	16.2224	CTL3	4668	4672	4673	4674	-2.700000e-01	
+4672	H12	SLES	1	-16.6946	33.6964	15.2983	HAL3	4671	0	0	0	9.000000e-02	
+4673	H12	SLES	1	-15.8286	33.8686	16.8966	HAL3	4671	0	0	0	9.000000e-02	
+4674	H12	SLES	1	-17.5718	34.2223	16.7605	HAL3	4671	0	0	0	9.000000e-02	
+4675	NA	SLES	1	-37.2222	48.1514	18.5352	NA	0	0	0	0	1.000000e+00	
+4676	S	SLES	1	-38.6566	45.528	19.0195	SL	4677	4678	4679	4680	1.330000e+00	
+4677	OS1	SLES	1	-37.2721	45.1469	18.692	OSL	4676	4681	0	0	-2.800000e-01	
+4678	OS2	SLES	1	-38.7864	46.241	17.7683	O2L	4676	0	0	0	-6.500000e-01	
+4679	OS3	SLES	1	-38.2043	46.3265	20.1354	O2L	4676	0	0	0	-6.500000e-01	
+4680	OS4	SLES	1	-39.3822	44.3088	19.2408	O2L	4676	0	0	0	-6.500000e-01	
+4681	C2	SLES	1	-36.7328	43.8867	18.6443	CC32A	4677	4682	4683	4684	-1.100000e-01	
+4682	H2A	SLES	1	-37.2607	43.2571	17.8803	HCA2	4681	0	0	0	9.000000e-02	
+4683	H2B	SLES	1	-36.7874	43.389	19.6487	HCA2	4681	0	0	0	9.000000e-02	
+4684	C1	SLES	1	-35.2739	44.1754	18.2299	CC32A	4681	4685	4686	4687	-1.000000e-02	
+4685	H1B	SLES	1	-35.2348	44.7014	17.2408	HCA2	4684	0	0	0	9.000000e-02	
+4686	H1A	SLES	1	-34.7616	44.8106	18.9936	HCA2	4684	0	0	0	9.000000e-02	
+4687	O1	SLES	1	-34.4	43.1054	18.0702	OC30A	4684	4688	0	0	-3.400000e-01	
+4688	C2	SLES	1	-34.9043	41.7986	18.2776	CC32A	4687	4689	4690	4691	-1.000000e-02	
+4689	H2A	SLES	1	-35.753	41.5869	17.5661	HCA2	4688	0	0	0	9.000000e-02	
+4690	H2B	SLES	1	-35.2781	41.6699	19.3203	HCA2	4688	0	0	0	9.000000e-02	
+4691	C1	SLES	1	-33.5093	41.2724	17.7797	CC32A	4688	4692	4693	4694	-1.000000e-02	
+4692	H1B	SLES	1	-33.9966	40.7515	16.9448	HCA2	4691	0	0	0	9.000000e-02	
+4693	H1A	SLES	1	-33.4725	40.9039	18.8683	HCA2	4691	0	0	0	9.000000e-02	
+4694	O1	SLES	1	-32.3212	40.5254	17.7311	OC30A	4691	4695	0	0	-3.400000e-01	
+4695	C1	SLES	1	-32.4204	39.1084	17.7175	CTL2	4694	4696	4697	4698	-1.800000e-01	
+4696	H11	SLES	1	-33.1633	38.6718	16.9931	HAL2	4695	0	0	0	9.000000e-02	
+4697	H12	SLES	1	-32.6908	38.7266	18.7341	HAL2	4695	0	0	0	9.000000e-02	
+4698	C2	SLES	1	-30.9822	38.7667	17.3304	CTL2	4695	4699	4700	4701	-1.800000e-01	
+4699	H21	SLES	1	-30.7114	39.0874	16.2958	HAL2	4698	0	0	0	9.000000e-02	
+4700	H22	SLES	1	-30.2271	39.1743	18.046	HAL2	4698	0	0	0	9.000000e-02	
+4701	C3	SLES	1	-30.9623	37.2934	17.4027	CTL2	4698	4702	4703	4704	-1.800000e-01	
+4702	H31	SLES	1	-31.7414	36.9581	16.6651	HAL2	4701	0	0	0	9.000000e-02	
+4703	H32	SLES	1	-31.2484	37.0515	18.4635	HAL2	4701	0	0	0	9.000000e-02	
+4704	C4	SLES	1	-29.7194	36.5188	17.1056	CTL2	4701	4705	4706	4707	-1.800000e-01	
+4705	H41	SLES	1	-29.3663	36.7008	16.0606	HAL2	4704	0	0	0	9.000000e-02	
+4706	H42	SLES	1	-28.8924	36.7936	17.8017	HAL2	4704	0	0	0	9.000000e-02	
+4707	C5	SLES	1	-30.2844	35.1105	17.3344	CTL2	4704	4708	4709	4710	-1.800000e-01	
+4708	H51	SLES	1	-31.1589	34.9224	16.6562	HAL2	4707	0	0	0	9.000000e-02	
+4709	H52	SLES	1	-30.6894	35.014	18.3761	HAL2	4707	0	0	0	9.000000e-02	
+4710	C6	SLES	1	-29.3652	33.9827	17.1436	CTL2	4707	4711	4712	4713	-1.800000e-01	
+4711	H61	SLES	1	-29.8457	33.3115	16.3811	HAL2	4710	0	0	0	9.000000e-02	
+4712	H62	SLES	1	-29.3747	33.4033	18.1056	HAL2	4710	0	0	0	9.000000e-02	
+4713	C7	SLES	1	-27.9271	34.3221	16.7335	CTL2	4710	4714	4715	4716	-1.800000e-01	
+4714	H71	SLES	1	-27.8457	34.8294	15.7432	HAL2	4713	0	0	0	9.000000e-02	
+4715	H72	SLES	1	-27.369	34.9222	17.4893	HAL2	4713	0	0	0	9.000000e-02	
+4716	C8	SLES	1	-27.3751	32.9449	16.6549	CTL2	4713	4717	4718	4719	-1.800000e-01	
+4717	H81	SLES	1	-27.9984	32.3966	15.8939	HAL2	4716	0	0	0	9.000000e-02	
+4718	H82	SLES	1	-27.5124	32.4916	17.6777	HAL2	4716	0	0	0	9.000000e-02	
+4719	C9	SLES	1	-25.9518	32.7228	16.2786	CTL2	4716	4720	4721	4722	-1.800000e-01	
+4720	H91	SLES	1	-25.7551	33.1291	15.2613	HAL2	4719	0	0	0	9.000000e-02	
+4721	H92	SLES	1	-25.2782	33.2217	17.0111	HAL2	4719	0	0	0	9.000000e-02	
+4722	C10	SLES	1	-25.8879	31.1982	16.3421	CTL2	4719	4723	4724	4725	-1.800000e-01	
+4723	H10	SLES	1	-26.6409	30.7546	15.6361	HAL2	4722	0	0	0	9.000000e-02	
+4724	H10	SLES	1	-26.1672	30.8469	17.3727	HAL2	4722	0	0	0	9.000000e-02	
+4725	C11	SLES	1	-24.5568	30.6059	16.0108	CTL2	4722	4726	4727	4728	-1.800000e-01	
+4726	H11	SLES	1	-24.2929	30.9385	14.9798	HAL2	4725	0	0	0	9.000000e-02	
+4727	H11	SLES	1	-23.8162	31.0318	16.7267	HAL2	4725	0	0	0	9.000000e-02	
+4728	C12	SLES	1	-24.6415	29.0804	16.1144	CTL3	4725	4729	4730	4731	-2.700000e-01	
+4729	H12	SLES	1	-24.422	28.6205	15.1314	HAL3	4728	0	0	0	9.000000e-02	
+4730	H12	SLES	1	-23.9421	28.7135	16.8908	HAL3	4728	0	0	0	9.000000e-02	
+4731	H12	SLES	1	-25.6603	28.7294	16.4114	HAL3	4728	0	0	0	9.000000e-02	
+4732	NA	SLES	1	-47.9418	37.3855	19.046	NA	0	0	0	0	1.000000e+00	
+4733	S	SLES	1	-48.7938	34.4872	18.8261	SL	4734	4735	4736	4737	1.330000e+00	
+4734	OS1	SLES	1	-47.326	34.4598	18.707	OSL	4733	4738	0	0	-2.800000e-01	
+4735	OS2	SLES	1	-48.8962	35.3927	17.7035	O2L	4733	0	0	0	-6.500000e-01	
+4736	OS3	SLES	1	-48.7066	35.1235	20.1203	O2L	4733	0	0	0	-6.500000e-01	
+4737	OS4	SLES	1	-49.2459	33.1293	18.7092	O2L	4733	0	0	0	-6.500000e-01	
+4738	C2	SLES	1	-46.5118	33.3658	18.5599	CC32A	4734	4739	4740	4741	-1.100000e-01	
+4739	H2A	SLES	1	-46.7625	32.8073	17.6196	HCA2	4738	0	0	0	9.000000e-02	
+4740	H2B	SLES	1	-46.5994	32.6792	19.4433	HCA2	4738	0	0	0	9.000000e-02	
+4741	C1	SLES	1	-45.1127	34.0134	18.4779	CC32A	4738	4742	4743	4744	-1.000000e-02	
+4742	H1B	SLES	1	-45.0488	34.7211	17.611	HCA2	4741	0	0	0	9.000000e-02	
+4743	H1A	SLES	1	-44.8782	34.5742	19.4158	HCA2	4741	0	0	0	9.000000e-02	
+4744	O1	SLES	1	-44.0035	33.1903	18.3154	OC30A	4741	4745	0	0	-3.400000e-01	
+4745	C2	SLES	1	-44.2206	31.7949	18.2124	CC32A	4744	4746	4747	4748	-1.000000e-02	
+4746	H2A	SLES	1	-44.8834	31.5639	17.3299	HCA2	4745	0	0	0	9.000000e-02	
+4747	H2B	SLES	1	-44.7054	31.3918	19.1322	HCA2	4745	0	0	0	9.000000e-02	
+4748	C1	SLES	1	-42.6843	31.6637	17.9069	CC32A	4745	4749	4750	4751	-1.000000e-02	
+4749	H1B	SLES	1	-42.9103	31.2317	16.9231	HCA2	4748	0	0	0	9.000000e-02	
+4750	H1A	SLES	1	-42.726	31.1026	18.9098	HCA2	4748	0	0	0	9.000000e-02	
+4751	O1	SLES	1	-41.3631	31.1911	17.9628	OC30A	4748	4752	0	0	-3.400000e-01	
+4752	C1	SLES	1	-41.1325	29.8135	17.7038	CTL2	4751	4753	4754	4755	-1.800000e-01	
+4753	H11	SLES	1	-41.6401	29.3901	16.7926	HAL2	4752	0	0	0	9.000000e-02	
+4754	H12	SLES	1	-41.456	29.1931	18.5772	HAL2	4752	0	0	0	9.000000e-02	
+4755	C2	SLES	1	-39.6132	29.8463	17.5434	CTL2	4752	4756	4757	4758	-1.800000e-01	
+4756	H21	SLES	1	-39.2727	30.4117	16.6429	HAL2	4755	0	0	0	9.000000e-02	
+4757	H22	SLES	1	-39.086	30.2461	18.4437	HAL2	4755	0	0	0	9.000000e-02	
+4758	C3	SLES	1	-39.2678	28.4213	17.381	CTL2	4755	4759	4760	4761	-1.800000e-01	
+4759	H31	SLES	1	-39.8315	28.0906	16.4665	HAL2	4758	0	0	0	9.000000e-02	
+4760	H32	SLES	1	-39.6451	27.9234	18.3167	HAL2	4758	0	0	0	9.000000e-02	
+4761	C4	SLES	1	-37.8508	27.9821	17.2019	CTL2	4758	4762	4763	4764	-1.800000e-01	
+4762	H41	SLES	1	-37.3978	28.4326	16.2845	HAL2	4761	0	0	0	9.000000e-02	
+4763	H42	SLES	1	-37.2212	28.2723	18.0755	HAL2	4761	0	0	0	9.000000e-02	
+4764	C5	SLES	1	-38.1063	26.4728	17.0919	CTL2	4761	4765	4766	4767	-1.800000e-01	
+4765	H51	SLES	1	-38.8042	26.2528	16.2407	HAL2	4764	0	0	0	9.000000e-02	
+4766	H52	SLES	1	-38.6283	26.0948	18.0101	HAL2	4764	0	0	0	9.000000e-02	
+4767	C6	SLES	1	-36.9357	25.6094	16.8985	CTL2	4764	4768	4769	4770	-1.800000e-01	
+4768	H61	SLES	1	-37.1315	25.0201	15.9619	HAL2	4767	0	0	0	9.000000e-02	
+4769	H62	SLES	1	-36.9549	24.8617	17.7362	HAL2	4767	0	0	0	9.000000e-02	
+4770	C7	SLES	1	-35.5688	26.3007	16.825	CTL2	4767	4771	4772	4773	-1.800000e-01	
+4771	H71	SLES	1	-35.4598	26.9991	15.9619	HAL2	4770	0	0	0	9.000000e-02	
+4772	H72	SLES	1	-35.2811	26.8384	17.7582	HAL2	4770	0	0	0	9.000000e-02	
+4773	C8	SLES	1	-34.7112	25.103	16.6315	CTL2	4770	4774	4775	4776	-1.800000e-01	
+4774	H81	SLES	1	-35.0727	24.6032	15.6893	HAL2	4773	0	0	0	9.000000e-02	
+4775	H82	SLES	1	-34.8911	24.439	17.5243	HAL2	4773	0	0	0	9.000000e-02	
+4776	C9	SLES	1	-33.2352	25.2455	16.4979	CTL2	4773	4777	4778	4779	-1.800000e-01	
+4777	H91	SLES	1	-32.988	25.8751	15.614	HAL2	4776	0	0	0	9.000000e-02	
+4778	H92	SLES	1	-32.8098	25.7135	17.414	HAL2	4776	0	0	0	9.000000e-02	
+4779	C10	SLES	1	-32.8344	23.7817	16.3271	CTL2	4776	4780	4781	4782	-1.800000e-01	
+4780	H10	SLES	1	-33.3529	23.3459	15.4307	HAL2	4779	0	0	0	9.000000e-02	
+4781	H10	SLES	1	-33.1756	23.186	17.2171	HAL2	4779	0	0	0	9.000000e-02	
+4782	C11	SLES	1	-31.3691	23.5416	16.1604	CTL2	4779	4783	4784	4785	-1.800000e-01	
+4783	H11	SLES	1	-31.0385	24.1164	15.2641	HAL2	4782	0	0	0	9.000000e-02	
+4784	H11	SLES	1	-30.8601	23.9561	17.0613	HAL2	4782	0	0	0	9.000000e-02	
+4785	C12	SLES	1	-31.1172	22.0397	16.0005	CTL3	4782	4786	4787	4788	-2.700000e-01	
+4786	H12	SLES	1	-30.6551	21.8352	15.0153	HAL3	4785	0	0	0	9.000000e-02	
+4787	H12	SLES	1	-30.4754	21.6728	16.8251	HAL3	4785	0	0	0	9.000000e-02	
+4788	H12	SLES	1	-32.0612	21.4425	16.0411	HAL3	4785	0	0	0	9.000000e-02	
+4789	NA	SLES	1	-55.6989	24.1926	19.554	NA	0	0	0	0	1.000000e+00	
+4790	S	SLES	1	-55.8482	21.3103	18.6351	SL	4791	4792	4793	4794	1.330000e+00	
+4791	OS1	SLES	1	-54.4078	21.6052	18.7221	OSL	4790	4795	0	0	-2.800000e-01	
+4792	OS2	SLES	1	-56.0463	22.4083	17.7155	O2L	4790	0	0	0	-6.500000e-01	
+4793	OS3	SLES	1	-56.03	21.6393	20.0301	O2L	4790	0	0	0	-6.500000e-01	
+4794	OS4	SLES	1	-55.9681	19.9525	18.1837	O2L	4790	0	0	0	-6.500000e-01	
+4795	C2	SLES	1	-53.357	20.7593	18.474	CC32A	4791	4796	4797	4798	-1.100000e-01	
+4796	H2A	SLES	1	-53.3848	20.3911	17.4145	HCA2	4795	0	0	0	9.000000e-02	
+4797	H2B	SLES	1	-53.37	19.8863	19.1791	HCA2	4795	0	0	0	9.000000e-02	
+4798	C1	SLES	1	-52.1394	21.6752	18.7234	CC32A	4795	4799	4800	4801	-1.000000e-02	
+4799	H1B	SLES	1	-52.1557	22.5598	18.0352	HCA2	4798	0	0	0	9.000000e-02	
+4800	H1A	SLES	1	-52.1277	22.0429	19.7788	HCA2	4798	0	0	0	9.000000e-02	
+4801	O1	SLES	1	-50.8625	21.15	18.5569	OC30A	4798	4802	0	0	-3.400000e-01	
+4802	C2	SLES	1	-50.7474	19.8003	18.1446	CC32A	4801	4803	4804	4805	-1.000000e-02	
+4803	H2A	SLES	1	-51.2542	19.6484	17.1489	HCA2	4802	0	0	0	9.000000e-02	
+4804	H2B	SLES	1	-51.2132	19.1096	18.886	HCA2	4802	0	0	0	9.000000e-02	
+4805	C1	SLES	1	-49.1994	20.0525	18.0397	CC32A	4802	4806	4807	4808	-1.000000e-02	
+4806	H1B	SLES	1	-49.2278	19.8197	16.967	HCA2	4805	0	0	0	9.000000e-02	
+4807	H1A	SLES	1	-49.2077	19.281	18.8924	HCA2	4805	0	0	0	9.000000e-02	
+4808	O1	SLES	1	-47.817	19.854	18.1856	OC30A	4805	4809	0	0	-3.400000e-01	
+4809	C1	SLES	1	-47.2571	18.6464	17.6892	CTL2	4808	4810	4811	4812	-1.800000e-01	
+4810	H11	SLES	1	-47.5672	18.3489	16.6487	HAL2	4809	0	0	0	9.000000e-02	
+4811	H12	SLES	1	-47.5129	17.7915	18.3645	HAL2	4809	0	0	0	9.000000e-02	
+4812	C2	SLES	1	-45.7765	19.0184	17.7556	CTL2	4809	4813	4814	4815	-1.800000e-01	
+4813	H21	SLES	1	-45.4892	19.8305	17.0452	HAL2	4812	0	0	0	9.000000e-02	
+4814	H22	SLES	1	-45.441	19.2999	18.7834	HAL2	4812	0	0	0	9.000000e-02	
+4815	C3	SLES	1	-45.1038	17.7667	17.3594	CTL2	4812	4816	4817	4818	-1.800000e-01	
+4816	H31	SLES	1	-45.4889	17.547	16.3265	HAL2	4815	0	0	0	9.000000e-02	
+4817	H32	SLES	1	-45.4453	17.0035	18.1123	HAL2	4815	0	0	0	9.000000e-02	
+4818	C4	SLES	1	-43.6137	17.6726	17.2978	CTL2	4815	4819	4820	4821	-1.800000e-01	
+4819	H41	SLES	1	-43.1898	18.4016	16.5639	HAL2	4818	0	0	0	9.000000e-02	
+4820	H42	SLES	1	-43.1516	17.8764	18.2922	HAL2	4818	0	0	0	9.000000e-02	
+4821	C5	SLES	1	-43.5095	16.2084	16.8504	CTL2	4818	4822	4823	4824	-1.800000e-01	
+4822	H51	SLES	1	-44.0558	16.0529	15.8822	HAL2	4821	0	0	0	9.000000e-02	
+4823	H52	SLES	1	-44.0168	15.5345	17.59	HAL2	4821	0	0	0	9.000000e-02	
+4824	C6	SLES	1	-42.1609	15.6641	16.6545	CTL2	4821	4825	4826	4827	-1.800000e-01	
+4825	H61	SLES	1	-42.1288	15.2766	15.6001	HAL2	4824	0	0	0	9.000000e-02	
+4826	H62	SLES	1	-42.0895	14.7569	17.3127	HAL2	4824	0	0	0	9.000000e-02	
+4827	C7	SLES	1	-40.9853	16.6133	16.9164	CTL2	4824	4828	4829	4830	-1.800000e-01	
+4828	H71	SLES	1	-40.9561	17.4972	16.2364	HAL2	4827	0	0	0	9.000000e-02	
+4829	H72	SLES	1	-40.9163	16.9707	17.9701	HAL2	4827	0	0	0	9.000000e-02	
+4830	C8	SLES	1	-39.8645	15.6878	16.6085	CTL2	4827	4831	4832	4833	-1.800000e-01	
+4831	H81	SLES	1	-40.0128	15.3536	15.5434	HAL2	4830	0	0	0	9.000000e-02	
+4832	H82	SLES	1	-39.9731	14.8156	17.3143	HAL2	4830	0	0	0	9.000000e-02	
+4833	C9	SLES	1	-38.4532	16.1495	16.717	CTL2	4830	4834	4835	4836	-1.800000e-01	
+4834	H91	SLES	1	-38.2725	17.0002	16.0225	HAL2	4833	0	0	0	9.000000e-02	
+4835	H92	SLES	1	-38.2333	16.472	17.7595	HAL2	4833	0	0	0	9.000000e-02	
+4836	C10	SLES	1	-37.7173	14.8738	16.3126	CTL2	4833	4837	4838	4839	-1.800000e-01	
+4837	H10	SLES	1	-38.0365	14.5589	15.2825	HAL2	4836	0	0	0	9.000000e-02	
+4838	H10	SLES	1	-37.9974	14.0351	17.0066	HAL2	4836	0	0	0	9.000000e-02	
+4839	C11	SLES	1	-36.2267	14.9764	16.3102	CTL2	4836	4840	4841	4842	-1.800000e-01	
+4840	H11	SLES	1	-35.9515	15.7945	15.6044	HAL2	4839	0	0	0	9.000000e-02	
+4841	H11	SLES	1	-35.9122	15.2681	17.3391	HAL2	4839	0	0	0	9.000000e-02	
+4842	C12	SLES	1	-35.6274	13.6321	15.8877	CTL3	4839	4843	4844	4845	-2.700000e-01	
+4843	H12	SLES	1	-35.0399	13.7541	14.9571	HAL3	4842	0	0	0	9.000000e-02	
+4844	H12	SLES	1	-35.0001	13.2231	16.7037	HAL3	4842	0	0	0	9.000000e-02	
+4845	H12	SLES	1	-36.4112	12.8647	15.6728	HAL3	4842	0	0	0	9.000000e-02	
+4846	NA	SLES	1	-59.9289	9.37312	20.0271	NA	0	0	0	0	1.000000e+00	
+4847	S	SLES	1	-59.4062	6.83529	18.4586	SL	4848	4849	4850	4851	1.330000e+00	
+4848	OS1	SLES	1	-58.0703	7.39001	18.7362	OSL	4847	4852	0	0	-2.800000e-01	
+4849	OS2	SLES	1	-59.8095	8.05953	17.8035	O2L	4847	0	0	0	-6.500000e-01	
+4850	OS3	SLES	1	-59.7048	6.76912	19.8706	O2L	4847	0	0	0	-6.500000e-01	
+4851	OS4	SLES	1	-59.2076	5.63407	17.6973	O2L	4847	0	0	0	-6.500000e-01	
+4852	C2	SLES	1	-56.8508	6.86526	18.392	CC32A	4848	4853	4854	4855	-1.100000e-01	
+4853	H2A	SLES	1	-56.7595	6.76923	17.2778	HCA2	4852	0	0	0	9.000000e-02	
+4854	H2B	SLES	1	-56.6954	5.86313	18.8728	HCA2	4852	0	0	0	9.000000e-02	
+4855	C1	SLES	1	-55.8748	7.92292	18.9509	CC32A	4852	4856	4857	4858	-1.000000e-02	
+4856	H1B	SLES	1	-56.0619	8.92583	18.4867	HCA2	4855	0	0	0	9.000000e-02	
+4857	H1A	SLES	1	-55.9814	8.01618	20.0596	HCA2	4855	0	0	0	9.000000e-02	
+4858	O1	SLES	1	-54.5084	7.72871	18.7794	OC30A	4855	4859	0	0	-3.400000e-01	
+4859	C2	SLES	1	-54.084	6.57399	18.0785	CC32A	4858	4860	4861	4862	-1.000000e-02	
+4860	H2A	SLES	1	-54.5096	6.56885	17.0344	HCA2	4859	0	0	0	9.000000e-02	
+4861	H2B	SLES	1	-54.4114	5.64262	18.5971	HCA2	4859	0	0	0	9.000000e-02	
+4862	C1	SLES	1	-52.6271	7.15725	18.1697	CC32A	4859	4863	4864	4865	-1.000000e-02	
+4863	H1B	SLES	1	-52.5659	7.19262	17.0739	HCA2	4862	0	0	0	9.000000e-02	
+4864	H1A	SLES	1	-52.4947	6.21629	18.8173	HCA2	4862	0	0	0	9.000000e-02	
+4865	O1	SLES	1	-51.2409	7.21805	18.3855	OC30A	4862	4866	0	0	-3.400000e-01	
+4866	C1	SLES	1	-50.4113	6.31016	17.6745	CTL2	4865	4867	4868	4869	-1.800000e-01	
+4867	H11	SLES	1	-50.6116	6.21831	16.5705	HAL2	4866	0	0	0	9.000000e-02	
+4868	H12	SLES	1	-50.4956	5.28245	18.1094	HAL2	4866	0	0	0	9.000000e-02	
+4869	C2	SLES	1	-49.0526	6.95119	17.9534	CTL2	4866	4870	4871	4872	-1.800000e-01	
+4870	H21	SLES	1	-48.927	7.95329	17.4773	HAL2	4869	0	0	0	9.000000e-02	
+4871	H22	SLES	1	-48.8236	7.03615	19.0437	HAL2	4869	0	0	0	9.000000e-02	
+4872	C3	SLES	1	-48.1068	6.00015	17.3392	CTL2	4869	4873	4874	4875	-1.800000e-01	
+4873	H31	SLES	1	-48.3976	5.96483	16.254	HAL2	4872	0	0	0	9.000000e-02	
+4874	H32	SLES	1	-48.2975	5.02288	17.863	HAL2	4872	0	0	0	9.000000e-02	
+4875	C4	SLES	1	-46.6315	6.23281	17.3874	CTL2	4872	4876	4877	4878	-1.800000e-01	
+4876	H41	SLES	1	-46.3535	7.19003	16.8813	HAL2	4875	0	0	0	9.000000e-02	
+4877	H42	SLES	1	-46.2608	6.27822	18.4383	HAL2	4875	0	0	0	9.000000e-02	
+4878	C5	SLES	1	-46.1911	4.97584	16.6251	CTL2	4875	4879	4880	4881	-1.800000e-01	
+4879	H51	SLES	1	-46.6554	4.95237	15.6034	HAL2	4878	0	0	0	9.000000e-02	
+4880	H52	SLES	1	-46.5627	4.05229	17.1422	HAL2	4878	0	0	0	9.000000e-02	
+4881	C6	SLES	1	-44.7496	4.78548	16.4269	CTL2	4878	4882	4883	4884	-1.800000e-01	
+4882	H61	SLES	1	-44.596	4.68229	15.3185	HAL2	4881	0	0	0	9.000000e-02	
+4883	H62	SLES	1	-44.5028	3.77978	16.8616	HAL2	4881	0	0	0	9.000000e-02	
+4884	C7	SLES	1	-43.8224	5.86301	17.002	CTL2	4881	4885	4886	4887	-1.800000e-01	
+4885	H71	SLES	1	-43.9652	6.87268	16.5494	HAL2	4884	0	0	0	9.000000e-02	
+4886	H72	SLES	1	-43.8708	5.95869	18.1116	HAL2	4884	0	0	0	9.000000e-02	
+4887	C8	SLES	1	-42.5149	5.29181	16.5876	CTL2	4884	4888	4889	4890	-1.800000e-01	
+4888	H81	SLES	1	-42.5484	5.20468	15.4653	HAL2	4887	0	0	0	9.000000e-02	
+4889	H82	SLES	1	-42.4529	4.27072	17.0608	HAL2	4887	0	0	0	9.000000e-02	
+4890	C9	SLES	1	-41.245	5.99344	16.922	CTL2	4887	4891	4892	4893	-1.800000e-01	
+4891	H91	SLES	1	-41.2324	7.00634	16.4609	HAL2	4890	0	0	0	9.000000e-02	
+4892	H92	SLES	1	-41.1383	6.08985	18.0258	HAL2	4890	0	0	0	9.000000e-02	
+4893	C10	SLES	1	-40.232	5.03467	16.2998	CTL2	4890	4894	4895	4896	-1.800000e-01	
+4894	H10	SLES	1	-40.4376	4.92197	15.201	HAL2	4893	0	0	0	9.000000e-02	
+4895	H10	SLES	1	-40.3441	4.01284	16.7545	HAL2	4893	0	0	0	9.000000e-02	
+4896	C11	SLES	1	-38.8016	5.43934	16.4508	CTL2	4893	4897	4898	4899	-1.800000e-01	
+4897	H11	SLES	1	-38.6893	6.4435	15.9795	HAL2	4896	0	0	0	9.000000e-02	
+4898	H11	SLES	1	-38.5954	5.52931	17.5425	HAL2	4896	0	0	0	9.000000e-02	
+4899	C12	SLES	1	-37.906	4.39185	15.7833	CTL3	4896	4900	4901	4902	-2.700000e-01	
+4900	H12	SLES	1	-37.3278	4.85562	14.9606	HAL3	4899	0	0	0	9.000000e-02	
+4901	H12	SLES	1	-37.2329	3.93426	16.5342	HAL3	4899	0	0	0	9.000000e-02	
+4902	H12	SLES	1	-38.4931	3.5558	15.3297	HAL3	4899	0	0	0	9.000000e-02	
+4903	NA	SLES	1	-60.2845	-6.12967	20.4358	NA	0	0	0	0	1.000000e+00	
+4904	S	SLES	1	-59.2748	-8.03381	18.3076	SL	4905	4906	4907	4908	1.330000e+00	
+4905	OS1	SLES	1	-58.081	-7.29233	18.7485	OSL	4904	4909	0	0	-2.800000e-01	
+4906	OS2	SLES	1	-59.9474	-6.80143	17.962	O2L	4904	0	0	0	-6.500000e-01	
+4907	OS3	SLES	1	-59.5144	-8.50619	19.6517	O2L	4904	0	0	0	-6.500000e-01	
+4908	OS4	SLES	1	-58.8451	-8.9409	17.2807	O2L	4904	0	0	0	-6.500000e-01	
+4909	C2	SLES	1	-56.7873	-7.44413	18.319	CC32A	4905	4910	4911	4912	-1.100000e-01	
+4910	H2A	SLES	1	-56.7076	-7.24236	17.2182	HCA2	4909	0	0	0	9.000000e-02	
+4911	H2B	SLES	1	-56.4089	-8.47659	18.5435	HCA2	4909	0	0	0	9.000000e-02	
+4912	C1	SLES	1	-56.0447	-6.37273	19.1462	CC32A	4909	4913	4914	4915	-1.000000e-02	
+4913	H1B	SLES	1	-56.4538	-5.35033	18.9372	HCA2	4912	0	0	0	9.000000e-02	
+4914	H1A	SLES	1	-56.139	-6.57903	20.2407	HCA2	4912	0	0	0	9.000000e-02	
+4915	O1	SLES	1	-54.6735	-6.22294	18.9691	OC30A	4912	4916	0	0	-3.400000e-01	
+4916	C2	SLES	1	-54.0315	-7.05266	18.0182	CC32A	4915	4917	4918	4919	-1.000000e-02	
+4917	H2A	SLES	1	-54.4742	-6.89237	16.9936	HCA2	4916	0	0	0	9.000000e-02	
+4918	H2B	SLES	1	-54.1387	-8.13044	18.2837	HCA2	4916	0	0	0	9.000000e-02	
+4919	C1	SLES	1	-52.7307	-6.21269	18.2887	CC32A	4916	4920	4921	4922	-1.000000e-02	
+4920	H1B	SLES	1	-52.7078	-5.89757	17.2371	HCA2	4919	0	0	0	9.000000e-02	
+4921	H1A	SLES	1	-52.3833	-7.2331	18.6892	HCA2	4919	0	0	0	9.000000e-02	
+4922	O1	SLES	1	-51.384	-5.91243	18.5499	OC30A	4919	4923	0	0	-3.400000e-01	
+4923	C1	SLES	1	-50.3993	-6.41985	17.6607	CTL2	4922	4924	4925	4926	-1.800000e-01	
+4924	H11	SLES	1	-50.605	-6.27882	16.5629	HAL2	4923	0	0	0	9.000000e-02	
+4925	H12	SLES	1	-50.2507	-7.51639	17.828	HAL2	4923	0	0	0	9.000000e-02	
+4926	C2	SLES	1	-49.2015	-5.59219	18.1246	CTL2	4923	4927	4928	4929	-1.800000e-01	
+4927	H21	SLES	1	-49.3054	-4.50098	17.9123	HAL2	4926	0	0	0	9.000000e-02	
+4928	H22	SLES	1	-48.9667	-5.73027	19.2082	HAL2	4926	0	0	0	9.000000e-02	
+4929	C3	SLES	1	-48.0915	-6.13936	17.3217	CTL2	4926	4930	4931	4932	-1.800000e-01	
+4930	H31	SLES	1	-48.3972	-5.96878	16.2535	HAL2	4929	0	0	0	9.000000e-02	
+4931	H32	SLES	1	-48.0553	-7.23267	17.5846	HAL2	4929	0	0	0	9.000000e-02	
+4932	C4	SLES	1	-46.699	-5.6165	17.4651	CTL2	4929	4933	4934	4935	-1.800000e-01	
+4933	H41	SLES	1	-46.6453	-4.52785	17.2166	HAL2	4932	0	0	0	9.000000e-02	
+4934	H42	SLES	1	-46.3185	-5.75209	18.5046	HAL2	4932	0	0	0	9.000000e-02	
+4935	C5	SLES	1	-46.0213	-6.52446	16.43	CTL2	4932	4936	4937	4938	-1.800000e-01	
+4936	H51	SLES	1	-46.4973	-6.39524	15.4216	HAL2	4935	0	0	0	9.000000e-02	
+4937	H52	SLES	1	-46.1734	-7.6039	16.6947	HAL2	4935	0	0	0	9.000000e-02	
+4938	C6	SLES	1	-44.5783	-6.34849	16.23	CTL2	4935	4939	4940	4941	-1.800000e-01	
+4939	H61	SLES	1	-44.436	-6.1416	15.1346	HAL2	4938	0	0	0	9.000000e-02	
+4940	H62	SLES	1	-44.1111	-7.35353	16.4114	HAL2	4938	0	0	0	9.000000e-02	
+4941	C7	SLES	1	-43.8871	-5.27263	17.0763	CTL2	4938	4942	4943	4944	-1.800000e-01	
+4942	H71	SLES	1	-44.2541	-4.23727	16.8815	HAL2	4941	0	0	0	9.000000e-02	
+4943	H72	SLES	1	-43.925	-5.46447	18.1738	HAL2	4941	0	0	0	9.000000e-02	
+4944	C8	SLES	1	-42.4995	-5.4324	16.5698	CTL2	4941	4945	4946	4947	-1.800000e-01	
+4945	H81	SLES	1	-42.5438	-5.24686	15.46	HAL2	4944	0	0	0	9.000000e-02	
+4946	H82	SLES	1	-42.2085	-6.50087	16.7798	HAL2	4944	0	0	0	9.000000e-02	
+4947	C9	SLES	1	-41.3999	-4.57996	17.1	CTL2	4944	4948	4949	4950	-1.800000e-01	
+4948	H91	SLES	1	-41.616	-3.50632	16.9018	HAL2	4947	0	0	0	9.000000e-02	
+4949	H92	SLES	1	-41.2866	-4.73661	18.1963	HAL2	4947	0	0	0	9.000000e-02	
+4950	C10	SLES	1	-40.2228	-5.11815	16.2892	CTL2	4947	4951	4952	4953	-1.800000e-01	
+4951	H10	SLES	1	-40.4292	-4.99926	15.1913	HAL2	4950	0	0	0	9.000000e-02	
+4952	H10	SLES	1	-40.1022	-6.21991	16.4764	HAL2	4950	0	0	0	9.000000e-02	
+4953	C11	SLES	1	-38.9081	-4.46738	16.5732	CTL2	4950	4954	4955	4956	-1.800000e-01	
+4954	H11	SLES	1	-39.0253	-3.37823	16.3657	HAL2	4953	0	0	0	9.000000e-02	
+4955	H11	SLES	1	-38.6966	-4.60592	17.6588	HAL2	4953	0	0	0	9.000000e-02	
+4956	C12	SLES	1	-37.828	-5.1034	15.6936	CTL3	4953	4957	4958	4959	-2.700000e-01	
+4957	H12	SLES	1	-37.3844	-4.33983	15.0256	HAL3	4956	0	0	0	9.000000e-02	
+4958	H12	SLES	1	-37.0528	-5.57668	16.3273	HAL3	4956	0	0	0	9.000000e-02	
+4959	H12	SLES	1	-38.2353	-5.90813	15.0334	HAL3	4956	0	0	0	9.000000e-02	
+4960	NA	SLES	1	-56.6775	-21.2917	20.7542	NA	0	0	0	0	1.000000e+00	
+4961	S	SLES	1	-55.4866	-22.3823	18.1916	SL	4962	4963	4964	4965	1.330000e+00	
+4962	OS1	SLES	1	-54.4373	-21.5178	18.7582	OSL	4961	4966	0	0	-2.800000e-01	
+4963	OS2	SLES	1	-56.4259	-21.2831	18.181	O2L	4961	0	0	0	-6.500000e-01	
+4964	OS3	SLES	1	-55.5059	-23.1929	19.3873	O2L	4961	0	0	0	-6.500000e-01	
+4965	OS4	SLES	1	-54.9704	-22.9101	16.96	O2L	4961	0	0	0	-6.500000e-01	
+4966	C2	SLES	1	-53.1824	-21.2771	18.2598	CC32A	4962	4967	4968	4969	-1.100000e-01	
+4967	H2A	SLES	1	-53.242	-20.8143	17.2394	HCA2	4966	0	0	0	9.000000e-02	
+4968	H2B	SLES	1	-52.5815	-22.2237	18.212	HCA2	4966	0	0	0	9.000000e-02	
+4969	C1	SLES	1	-52.6071	-20.2887	19.297	CC32A	4966	4970	4971	4972	-1.000000e-02	
+4970	H1B	SLES	1	-53.2345	-19.3619	19.3583	HCA2	4969	0	0	0	9.000000e-02	
+4971	H1A	SLES	1	-52.5613	-20.7576	20.3106	HCA2	4969	0	0	0	9.000000e-02	
+4972	O1	SLES	1	-51.3168	-19.8032	19.114	OC30A	4969	4973	0	0	-3.400000e-01	
+4973	C2	SLES	1	-50.603	-20.2284	17.9675	CC32A	4972	4974	4975	4976	-1.000000e-02	
+4974	H2A	SLES	1	-51.1566	-19.9378	17.0291	HCA2	4973	0	0	0	9.000000e-02	
+4975	H2B	SLES	1	-50.4625	-21.3347	17.9654	HCA2	4973	0	0	0	9.000000e-02	
+4976	C1	SLES	1	-49.4844	-19.2077	18.3892	CC32A	4973	4977	4978	4979	-1.000000e-02	
+4977	H1B	SLES	1	-49.6185	-18.6614	17.4462	HCA2	4976	0	0	0	9.000000e-02	
+4978	H1A	SLES	1	-48.9009	-20.1905	18.5162	HCA2	4976	0	0	0	9.000000e-02	
+4979	O1	SLES	1	-48.2109	-18.6862	18.6687	OC30A	4976	4980	0	0	-3.400000e-01	
+4980	C1	SLES	1	-47.224	-18.7446	17.6486	CTL2	4979	4981	4982	4983	-1.800000e-01	
+4981	H11	SLES	1	-47.549	-18.403	16.6263	HAL2	4980	0	0	0	9.000000e-02	
+4982	H12	SLES	1	-46.8389	-19.7895	17.5379	HAL2	4980	0	0	0	9.000000e-02	
+4983	C2	SLES	1	-46.1865	-17.8029	18.2584	CTL2	4980	4984	4985	4986	-1.800000e-01	
+4984	H21	SLES	1	-46.5308	-16.7427	18.3226	HAL2	4983	0	0	0	9.000000e-02	
+4985	H22	SLES	1	-45.835	-18.132	19.2666	HAL2	4983	0	0	0	9.000000e-02	
+4986	C3	SLES	1	-45.0618	-17.8912	17.3079	CTL2	4983	4987	4988	4989	-1.800000e-01	
+4987	H31	SLES	1	-45.4877	-17.5505	16.3251	HAL2	4986	0	0	0	9.000000e-02	
+4988	H32	SLES	1	-44.7786	-18.9799	17.2946	HAL2	4986	0	0	0	9.000000e-02	
+4989	C4	SLES	1	-43.7997	-17.1214	17.5259	CTL2	4986	4990	4991	4992	-1.800000e-01	
+4990	H41	SLES	1	-43.993	-16.0206	17.549	HAL2	4989	0	0	0	9.000000e-02	
+4991	H42	SLES	1	-43.3104	-17.4058	18.4869	HAL2	4989	0	0	0	9.000000e-02	
+4992	C5	SLES	1	-43.0423	-17.5934	16.2774	CTL2	4989	4993	4994	4995	-1.800000e-01	
+4993	H51	SLES	1	-43.6205	-17.3433	15.3483	HAL2	4992	0	0	0	9.000000e-02	
+4994	H52	SLES	1	-42.9452	-18.711	16.2758	HAL2	4992	0	0	0	9.000000e-02	
+4995	C6	SLES	1	-41.6893	-17.062	16.0761	CTL2	4992	4996	4997	4998	-1.800000e-01	
+4996	H61	SLES	1	-41.6885	-16.5818	15.0601	HAL2	4995	0	0	0	9.000000e-02	
+4997	H62	SLES	1	-41.0113	-17.9532	15.9903	HAL2	4995	0	0	0	9.000000e-02	
+4998	C7	SLES	1	-41.1635	-16.0852	17.1349	CTL2	4995	4999	5000	5001	-1.800000e-01	
+4999	H71	SLES	1	-41.7512	-15.1401	17.2115	HAL2	4998	0	0	0	9.000000e-02	
+5000	H72	SLES	1	-41.0654	-16.5286	18.1529	HAL2	4998	0	0	0	9.000000e-02	
+5001	C8	SLES	1	-39.8221	-15.8135	16.5565	CTL2	4998	5002	5003	5004	-1.800000e-01	
+5002	H81	SLES	1	-40	-15.3914	15.5278	HAL2	5001	0	0	0	9.000000e-02	
+5003	H82	SLES	1	-39.3002	-16.8103	16.489	HAL2	5001	0	0	0	9.000000e-02	
+5004	C9	SLES	1	-38.8797	-14.8853	17.24	CTL2	5001	5005	5006	5007	-1.800000e-01	
+5005	H91	SLES	1	-39.3285	-13.8698	17.3176	HAL2	5004	0	0	0	9.000000e-02	
+5006	H92	SLES	1	-38.6416	-15.2617	18.2602	HAL2	5004	0	0	0	9.000000e-02	
+5007	C10	SLES	1	-37.6921	-14.9484	16.2817	CTL2	5004	5008	5009	5010	-1.800000e-01	
+5008	H10	SLES	1	-38.0132	-14.628	15.2539	HAL2	5007	0	0	0	9.000000e-02	
+5009	H10	SLES	1	-37.3315	-16.0091	16.19	HAL2	5007	0	0	0	9.000000e-02	
+5010	C11	SLES	1	-36.5199	-14.1071	16.6699	CTL2	5007	5011	5012	5013	-1.800000e-01	
+5011	H11	SLES	1	-36.8763	-13.0529	16.7387	HAL2	5010	0	0	0	9.000000e-02	
+5012	H11	SLES	1	-36.1908	-14.4422	17.6807	HAL2	5010	0	0	0	9.000000e-02	
+5013	C12	SLES	1	-35.4127	-14.2685	15.6244	CTL3	5010	5014	5015	5016	-2.700000e-01	
+5014	H12	SLES	1	-35.1955	-13.2928	15.1479	HAL3	5013	0	0	0	9.000000e-02	
+5015	H12	SLES	1	-34.5046	-14.6921	16.096	HAL3	5013	0	0	0	9.000000e-02	
+5016	H12	SLES	1	-35.7015	-14.9686	14.8024	HAL3	5013	0	0	0	9.000000e-02	
+5017	NA	SLES	1	-49.3014	-35.0849	20.9623	NA	0	0	0	0	1.000000e+00	
+5018	S	SLES	1	-48.2914	-35.3373	18.118	SL	5019	5020	5021	5022	1.330000e+00	
+5019	OS1	SLES	1	-47.3669	-34.3905	18.7647	OSL	5018	5023	0	0	-2.800000e-01	
+5020	OS2	SLES	1	-49.4236	-34.5003	18.4468	O2L	5018	0	0	0	-6.500000e-01	
+5021	OS3	SLES	1	-47.9784	-36.3555	19.0939	O2L	5018	0	0	0	-6.500000e-01	
+5022	OS4	SLES	1	-47.8597	-35.4748	16.7554	O2L	5018	0	0	0	-6.500000e-01	
+5023	C2	SLES	1	-46.2692	-33.7764	18.2179	CC32A	5019	5024	5025	5026	-1.100000e-01	
+5024	H2A	SLES	1	-46.5642	-33.1429	17.34	HCA2	5023	0	0	0	9.000000e-02	
+5025	H2B	SLES	1	-45.5038	-34.5329	17.8992	HCA2	5023	0	0	0	9.000000e-02	
+5026	C1	SLES	1	-45.7625	-32.9138	19.3938	CC32A	5023	5027	5028	5029	-1.000000e-02	
+5027	H1B	SLES	1	-46.5476	-32.185	19.7235	HCA2	5026	0	0	0	9.000000e-02	
+5028	H1A	SLES	1	-45.4807	-33.5548	20.2649	HCA2	5026	0	0	0	9.000000e-02	
+5029	O1	SLES	1	-44.6347	-32.1223	19.205	OC30A	5026	5030	0	0	-3.400000e-01	
+5030	C2	SLES	1	-44.02	-32.1344	17.9296	CC32A	5029	5031	5032	5033	-1.000000e-02	
+5031	H2A	SLES	1	-44.7478	-31.7934	17.1387	HCA2	5030	0	0	0	9.000000e-02	
+5032	H2B	SLES	1	-43.6626	-33.1564	17.6623	HCA2	5030	0	0	0	9.000000e-02	
+5033	C1	SLES	1	-43.0802	-30.9938	18.465	CC32A	5030	5034	5035	5036	-1.000000e-02	
+5034	H1B	SLES	1	-43.4532	-30.3132	17.6882	HCA2	5033	0	0	0	9.000000e-02	
+5035	H1A	SLES	1	-42.2998	-31.8238	18.309	HCA2	5033	0	0	0	9.000000e-02	
+5036	O1	SLES	1	-41.9104	-30.265	18.7342	OC30A	5033	5037	0	0	-3.400000e-01	
+5037	C1	SLES	1	-41.0865	-29.8914	17.639	CTL2	5036	5038	5039	5040	-1.800000e-01	
+5038	H11	SLES	1	-41.6147	-29.4331	16.7568	HAL2	5037	0	0	0	9.000000e-02	
+5039	H12	SLES	1	-40.5196	-30.7776	17.2573	HAL2	5037	0	0	0	9.000000e-02	
+5040	C2	SLES	1	-40.1829	-28.8824	18.3464	CTL2	5037	5041	5042	5043	-1.800000e-01	
+5041	H21	SLES	1	-40.7199	-27.963	18.6826	HAL2	5040	0	0	0	9.000000e-02	
+5042	H22	SLES	1	-39.6334	-29.3199	19.2153	HAL2	5040	0	0	0	9.000000e-02	
+5043	C3	SLES	1	-39.2095	-28.5201	17.2988	CTL2	5040	5044	5045	5046	-1.800000e-01	
+5044	H31	SLES	1	-39.8298	-28.0934	16.4642	HAL2	5043	0	0	0	9.000000e-02	
+5045	H32	SLES	1	-38.7188	-29.4907	17.0111	HAL2	5043	0	0	0	9.000000e-02	
+5046	C4	SLES	1	-38.1092	-27.5449	17.566	CTL2	5043	5047	5048	5049	-1.800000e-01	
+5047	H41	SLES	1	-38.5137	-26.5443	17.8574	HAL2	5046	0	0	0	9.000000e-02	
+5048	H42	SLES	1	-37.4417	-27.8992	18.3863	HAL2	5046	0	0	0	9.000000e-02	
+5049	C5	SLES	1	-37.4572	-27.5713	16.177	CTL2	5046	5050	5051	5052	-1.800000e-01	
+5050	H51	SLES	1	-38.1994	-27.2763	15.3882	HAL2	5049	0	0	0	9.000000e-02	
+5051	H52	SLES	1	-37.1396	-28.6139	15.9117	HAL2	5049	0	0	0	9.000000e-02	
+5052	C6	SLES	1	-36.2805	-26.7181	15.975	CTL2	5049	5053	5054	5055	-1.800000e-01	
+5053	H61	SLES	1	-36.5198	-26.0552	15.0997	HAL2	5052	0	0	0	9.000000e-02	
+5054	H62	SLES	1	-35.4569	-27.3965	15.6247	HAL2	5052	0	0	0	9.000000e-02	
+5055	C7	SLES	1	-35.8163	-25.882	17.1738	CTL2	5052	5056	5057	5058	-1.800000e-01	
+5056	H71	SLES	1	-36.5645	-25.1298	17.5189	HAL2	5055	0	0	0	9.000000e-02	
+5057	H72	SLES	1	-35.4883	-26.4878	18.0502	HAL2	5055	0	0	0	9.000000e-02	
+5058	C8	SLES	1	-34.6523	-25.2027	16.5484	CTL2	5055	5059	5060	5061	-1.800000e-01	
+5059	H81	SLES	1	-35.055	-24.6331	15.6644	HAL2	5058	0	0	0	9.000000e-02	
+5060	H82	SLES	1	-33.9563	-26.0208	16.2066	HAL2	5058	0	0	0	9.000000e-02	
+5061	C9	SLES	1	-33.8277	-24.243	17.333	CTL2	5058	5062	5063	5064	-1.800000e-01	
+5062	H91	SLES	1	-34.4552	-23.3925	17.6819	HAL2	5061	0	0	0	9.000000e-02	
+5063	H92	SLES	1	-33.377	-24.7537	18.2135	HAL2	5061	0	0	0	9.000000e-02	
+5064	C10	SLES	1	-32.7994	-23.8409	16.2777	CTL2	5061	5065	5066	5067	-1.800000e-01	
+5065	H10	SLES	1	-33.3205	-23.4007	15.385	HAL2	5064	0	0	0	9.000000e-02	
+5066	H10	SLES	1	-32.2505	-24.7515	15.9131	HAL2	5064	0	0	0	9.000000e-02	
+5067	C11	SLES	1	-31.7766	-22.8522	16.7347	CTL2	5064	5068	5069	5070	-1.800000e-01	
+5068	H11	SLES	1	-32.3234	-21.9423	17.0751	HAL2	5067	0	0	0	9.000000e-02	
+5069	H11	SLES	1	-31.2472	-23.3011	17.6069	HAL2	5067	0	0	0	9.000000e-02	
+5070	C12	SLES	1	-30.8189	-22.5444	15.5801	CTL3	5067	5071	5072	5073	-2.700000e-01	
+5071	H12	SLES	1	-30.8713	-21.4694	15.32	HAL3	5070	0	0	0	9.000000e-02	
+5072	H12	SLES	1	-29.7869	-22.8377	15.8547	HAL3	5070	0	0	0	9.000000e-02	
+5073	H12	SLES	1	-31.0751	-23.111	14.6512	HAL3	5070	0	0	0	9.000000e-02	
+5074	NA	SLES	1	-38.6264	-46.5604	21.0472	NA	0	0	0	0	1.000000e+00	
+5075	S	SLES	1	-38.1377	-46.1159	18.0913	SL	5076	5077	5078	5079	1.330000e+00	
+5076	OS1	SLES	1	-37.3144	-45.099	18.7676	OSL	5075	5080	0	0	-2.800000e-01	
+5077	OS2	SLES	1	-39.3311	-45.6239	18.7427	O2L	5075	0	0	0	-6.500000e-01	
+5078	OS3	SLES	1	-37.4523	-47.1785	18.79	O2L	5075	0	0	0	-6.500000e-01	
+5079	OS4	SLES	1	-37.9505	-45.9308	16.6797	O2L	5075	0	0	0	-6.500000e-01	
+5080	C2	SLES	1	-36.4822	-44.1707	18.196	CC32A	5076	5081	5082	5083	-1.100000e-01	
+5081	H2A	SLES	1	-37.0559	-43.4891	17.5138	HCA2	5080	0	0	0	9.000000e-02	
+5082	H2B	SLES	1	-35.6559	-44.6709	17.6246	HCA2	5080	0	0	0	9.000000e-02	
+5083	C1	SLES	1	-35.945	-43.415	19.4305	CC32A	5080	5084	5085	5086	-1.000000e-02	
+5084	H1B	SLES	1	-36.7829	-42.9476	20.0101	HCA2	5083	0	0	0	9.000000e-02	
+5085	H1A	SLES	1	-35.3838	-44.1057	20.1066	HCA2	5083	0	0	0	9.000000e-02	
+5086	O1	SLES	1	-35.0519	-42.3668	19.2364	OC30A	5083	5087	0	0	-3.400000e-01	
+5087	C2	SLES	1	-34.697	-42.0334	17.9068	CC32A	5086	5088	5089	5090	-1.000000e-02	
+5088	H2A	SLES	1	-35.613	-41.7456	17.3155	HCA2	5087	0	0	0	9.000000e-02	
+5089	H2B	SLES	1	-34.201	-42.8902	17.3935	HCA2	5087	0	0	0	9.000000e-02	
+5090	C1	SLES	1	-33.9182	-40.8091	18.5112	CC32A	5087	5091	5092	5093	-1.000000e-02	
+5091	H1B	SLES	1	-34.5573	-40.1163	17.9479	HCA2	5090	0	0	0	9.000000e-02	
+5092	H1A	SLES	1	-33.0323	-41.4026	18.0808	HCA2	5090	0	0	0	9.000000e-02	
+5093	O1	SLES	1	-32.8865	-39.885	18.7423	OC30A	5090	5094	0	0	-3.400000e-01	
+5094	C1	SLES	1	-32.3729	-39.1622	17.6325	CTL2	5093	5095	5096	5097	-1.800000e-01	
+5095	H11	SLES	1	-33.1371	-38.7015	16.9462	HAL2	5094	0	0	0	9.000000e-02	
+5096	H12	SLES	1	-31.7236	-39.8223	17.0039	HAL2	5094	0	0	0	9.000000e-02	
+5097	C2	SLES	1	-31.5705	-38.1001	18.383	CTL2	5094	5098	5099	5100	-1.800000e-01	
+5098	H21	SLES	1	-32.2061	-37.394	18.9696	HAL2	5097	0	0	0	9.000000e-02	
+5099	H22	SLES	1	-30.7925	-38.5338	19.0574	HAL2	5097	0	0	0	9.000000e-02	
+5100	C3	SLES	1	-30.902	-37.3617	17.2949	CTL2	5097	5101	5102	5103	-1.800000e-01	
+5101	H31	SLES	1	-31.7396	-36.9601	16.662	HAL2	5100	0	0	0	9.000000e-02	
+5102	H32	SLES	1	-30.2917	-38.1354	16.752	HAL2	5100	0	0	0	9.000000e-02	
+5103	C4	SLES	1	-29.9862	-36.2165	17.5829	CTL2	5100	5104	5105	5106	-1.800000e-01	
+5104	H41	SLES	1	-30.5188	-35.395	18.1225	HAL2	5103	0	0	0	9.000000e-02	
+5105	H42	SLES	1	-29.1202	-36.5355	18.2092	HAL2	5103	0	0	0	9.000000e-02	
+5106	C5	SLES	1	-29.614	-35.8701	16.135	CTL2	5103	5107	5108	5109	-1.800000e-01	
+5107	H51	SLES	1	-30.5342	-35.6301	15.5387	HAL2	5106	0	0	0	9.000000e-02	
+5108	H52	SLES	1	-29.1518	-36.7561	15.6253	HAL2	5106	0	0	0	9.000000e-02	
+5109	C6	SLES	1	-28.6885	-34.7494	15.933	CTL2	5106	5110	5111	5112	-1.800000e-01	
+5110	H61	SLES	1	-29.2139	-34.0273	15.2508	HAL2	5109	0	0	0	9.000000e-02	
+5111	H62	SLES	1	-27.8274	-35.1563	15.3378	HAL2	5109	0	0	0	9.000000e-02	
+5112	C7	SLES	1	-28.1827	-34.0325	17.1907	CTL2	5109	5113	5114	5115	-1.800000e-01	
+5113	H71	SLES	1	-28.9867	-33.5368	17.7844	HAL2	5112	0	0	0	9.000000e-02	
+5114	H72	SLES	1	-27.583	-34.6798	17.8721	HAL2	5112	0	0	0	9.000000e-02	
+5115	C8	SLES	1	-27.3143	-33.0139	16.546	CTL2	5112	5116	5117	5118	-1.800000e-01	
+5116	H81	SLES	1	-27.9801	-32.4173	15.8613	HAL2	5115	0	0	0	9.000000e-02	
+5117	H82	SLES	1	-26.5468	-33.5855	15.9504	HAL2	5115	0	0	0	9.000000e-02	
+5118	C9	SLES	1	-26.5638	-32.0295	17.3734	CTL2	5115	5119	5120	5121	-1.800000e-01	
+5119	H91	SLES	1	-27.2704	-31.4123	17.9721	HAL2	5118	0	0	0	9.000000e-02	
+5120	H92	SLES	1	-25.8641	-32.558	18.0592	HAL2	5118	0	0	0	9.000000e-02	
+5121	C10	SLES	1	-25.8517	-31.2391	16.2775	CTL2	5118	5122	5123	5124	-1.800000e-01	
+5122	H10	SLES	1	-26.6075	-30.7925	15.5763	HAL2	5121	0	0	0	9.000000e-02	
+5123	H10	SLES	1	-25.2117	-31.9295	15.6633	HAL2	5121	0	0	0	9.000000e-02	
+5124	C11	SLES	1	-24.9776	-30.1291	16.7635	CTL2	5121	5125	5126	5127	-1.800000e-01	
+5125	H11	SLES	1	-25.62	-29.435	17.3539	HAL2	5124	0	0	0	9.000000e-02	
+5126	H11	SLES	1	-24.216	-30.5789	17.4419	HAL2	5124	0	0	0	9.000000e-02	
+5127	C12	SLES	1	-24.3334	-29.4294	15.5633	CTL3	5124	5128	5129	5130	-2.700000e-01	
+5128	H12	SLES	1	-24.6453	-28.3675	15.5309	HAL3	5127	0	0	0	9.000000e-02	
+5129	H12	SLES	1	-23.231	-29.5191	15.6187	HAL3	5127	0	0	0	9.000000e-02	
+5130	H12	SLES	1	-24.6419	-29.8832	14.5895	HAL3	5127	0	0	0	9.000000e-02	
+5131	NA	SLES	1	-25.3692	-54.9286	21.0035	NA	0	0	0	0	1.000000e+00	
+5132	S	SLES	1	-25.6457	-54.0661	18.1132	SL	5133	5134	5135	5136	1.330000e+00	
+5133	OS1	SLES	1	-24.9127	-52.9685	18.7667	OSL	5132	5137	0	0	-2.800000e-01	
+5134	OS2	SLES	1	-26.7387	-53.932	19.0501	O2L	5132	0	0	0	-6.500000e-01	
+5135	OS3	SLES	1	-24.6249	-55.0147	18.4947	O2L	5132	0	0	0	-6.500000e-01	
+5136	OS4	SLES	1	-25.8163	-53.6911	16.7376	O2L	5132	0	0	0	-6.500000e-01	
+5137	C2	SLES	1	-24.4298	-51.8188	18.1955	CC32A	5133	5138	5139	5140	-1.100000e-01	
+5138	H2A	SLES	1	-25.2643	-51.2155	17.7498	HCA2	5137	0	0	0	9.000000e-02	
+5139	H2B	SLES	1	-23.6678	-52.0531	17.4056	HCA2	5137	0	0	0	9.000000e-02	
+5140	C1	SLES	1	-23.7944	-51.0996	19.4048	CC32A	5137	5141	5142	5143	-1.000000e-02	
+5141	H1B	SLES	1	-24.559	-50.9006	20.1998	HCA2	5140	0	0	0	9.000000e-02	
+5142	H1A	SLES	1	-22.9713	-51.714	19.8456	HCA2	5140	0	0	0	9.000000e-02	
+5143	O1	SLES	1	-23.1937	-49.8611	19.2062	OC30A	5140	5144	0	0	-3.400000e-01	
+5144	C2	SLES	1	-23.2156	-49.3134	17.9007	CC32A	5143	5145	5146	5147	-1.000000e-02	
+5145	H2A	SLES	1	-24.2783	-49.1788	17.5483	HCA2	5144	0	0	0	9.000000e-02	
+5146	H2B	SLES	1	-22.6851	-49.974	17.1757	HCA2	5144	0	0	0	9.000000e-02	
+5147	C1	SLES	1	-22.5824	-48.0172	18.525	CC32A	5144	5148	5149	5150	-1.000000e-02	
+5148	H1B	SLES	1	-23.4552	-47.4308	18.2088	HCA2	5147	0	0	0	9.000000e-02	
+5149	H1A	SLES	1	-21.7137	-48.3435	17.8459	HCA2	5147	0	0	0	9.000000e-02	
+5150	O1	SLES	1	-21.7305	-46.9136	18.6927	OC30A	5147	5151	0	0	-3.400000e-01	
+5151	C1	SLES	1	-21.63	-45.9768	17.6295	CTL2	5150	5152	5153	5154	-1.800000e-01	
+5152	H11	SLES	1	-22.6032	-45.63	17.1825	HAL2	5151	0	0	0	9.000000e-02	
+5153	H12	SLES	1	-21.0177	-46.3998	16.7937	HAL2	5151	0	0	0	9.000000e-02	
+5154	C2	SLES	1	-20.9096	-44.8481	18.3659	CTL2	5151	5155	5156	5157	-1.800000e-01	
+5155	H21	SLES	1	-21.5272	-44.373	19.1656	HAL2	5154	0	0	0	9.000000e-02	
+5156	H22	SLES	1	-19.9311	-45.1643	18.8028	HAL2	5154	0	0	0	9.000000e-02	
+5157	C3	SLES	1	-20.6594	-43.8634	17.2964	CTL2	5154	5158	5159	5160	-1.800000e-01	
+5158	H31	SLES	1	-21.6792	-43.5963	16.9063	HAL2	5157	0	0	0	9.000000e-02	
+5159	H32	SLES	1	-20.0428	-44.4145	16.5336	HAL2	5157	0	0	0	9.000000e-02	
+5160	C4	SLES	1	-19.9497	-42.5783	17.5756	CTL2	5157	5161	5162	5163	-1.800000e-01	
+5161	H41	SLES	1	-20.5025	-41.963	18.3276	HAL2	5160	0	0	0	9.000000e-02	
+5162	H42	SLES	1	-18.9208	-42.7583	17.9666	HAL2	5160	0	0	0	9.000000e-02	
+5163	C5	SLES	1	-19.9839	-42.0011	16.1541	CTL2	5160	5164	5165	5166	-1.800000e-01	
+5164	H51	SLES	1	-21.0422	-41.9132	15.7904	HAL2	5163	0	0	0	9.000000e-02	
+5165	H52	SLES	1	-19.4789	-42.6982	15.4347	HAL2	5163	0	0	0	9.000000e-02	
+5166	C6	SLES	1	-19.3685	-40.6843	15.9527	CTL2	5163	5167	5168	5169	-1.800000e-01	
+5167	H61	SLES	1	-20.165	-40.0308	15.504	HAL2	5166	0	0	0	9.000000e-02	
+5168	H62	SLES	1	-18.5972	-40.8177	15.1474	HAL2	5166	0	0	0	9.000000e-02	
+5169	C7	SLES	1	-18.7501	-40.0123	17.1846	CTL2	5166	5170	5171	5172	-1.800000e-01	
+5170	H71	SLES	1	-19.485	-39.7797	17.9911	HAL2	5169	0	0	0	9.000000e-02	
+5171	H72	SLES	1	-17.8978	-40.5764	17.6297	HAL2	5169	0	0	0	9.000000e-02	
+5172	C8	SLES	1	-18.2669	-38.7591	16.5495	CTL2	5169	5173	5174	5175	-1.800000e-01	
+5173	H81	SLES	1	-19.173	-38.2586	16.106	HAL2	5172	0	0	0	9.000000e-02	
+5174	H82	SLES	1	-17.5522	-39.0731	15.7364	HAL2	5172	0	0	0	9.000000e-02	
+5175	C9	SLES	1	-17.5635	-37.7258	17.3584	CTL2	5172	5176	5177	5178	-1.800000e-01	
+5176	H91	SLES	1	-18.2285	-37.3542	18.1698	HAL2	5175	0	0	0	9.000000e-02	
+5177	H92	SLES	1	-16.6384	-38.1528	17.8069	HAL2	5175	0	0	0	9.000000e-02	
+5178	C10	SLES	1	-17.2839	-36.68	16.281	CTL2	5175	5179	5180	5181	-1.800000e-01	
+5179	H10	SLES	1	-18.2495	-36.3433	15.8158	HAL2	5178	0	0	0	9.000000e-02	
+5180	H10	SLES	1	-16.6713	-37.1359	15.4562	HAL2	5178	0	0	0	9.000000e-02	
+5181	C11	SLES	1	-16.563	-35.46	16.7547	CTL2	5178	5182	5183	5184	-1.800000e-01	
+5182	H11	SLES	1	-17.184	-34.9984	17.5574	HAL2	5181	0	0	0	9.000000e-02	
+5183	H11	SLES	1	-15.5962	-35.7959	17.1961	HAL2	5181	0	0	0	9.000000e-02	
+5184	C12	SLES	1	-16.3533	-34.5061	15.5753	CTL3	5181	5185	5186	5187	-2.700000e-01	
+5185	H12	SLES	1	-16.8698	-33.5457	15.7675	HAL3	5184	0	0	0	9.000000e-02	
+5186	H12	SLES	1	-15.2708	-34.3484	15.4028	HAL3	5184	0	0	0	9.000000e-02	
+5187	H12	SLES	1	-16.7729	-34.9095	14.621	HAL3	5184	0	0	0	9.000000e-02	
+5188	NA	SLES	1	-10.4359	-59.6256	20.8339	NA	0	0	0	0	1.000000e+00	
+5189	S	SLES	1	-11.5721	-58.7022	18.1823	SL	5190	5191	5192	5193	1.330000e+00	
+5190	OS1	SLES	1	-10.9431	-57.5032	18.7621	OSL	5189	5194	0	0	-2.800000e-01	
+5191	OS2	SLES	1	-12.4103	-58.8616	19.3497	O2L	5189	0	0	0	-6.500000e-01	
+5192	OS3	SLES	1	-10.3179	-59.4179	18.2265	O2L	5189	0	0	0	-6.500000e-01	
+5193	OS4	SLES	1	-12.1427	-58.3059	16.9256	O2L	5189	0	0	0	-6.500000e-01	
+5194	C2	SLES	1	-10.8577	-56.2478	18.2164	CC32A	5190	5195	5196	5197	-1.100000e-01	
+5195	H2A	SLES	1	-11.8801	-55.8236	18.0332	HCA2	5194	0	0	0	9.000000e-02	
+5196	H2B	SLES	1	-10.2776	-56.2668	17.2558	HCA2	5194	0	0	0	9.000000e-02	
+5197	C1	SLES	1	-10.1097	-55.4669	19.3184	CC32A	5194	5198	5199	5200	-1.000000e-02	
+5198	H1B	SLES	1	-10.6838	-55.4831	20.2809	HCA2	5197	0	0	0	9.000000e-02	
+5199	H1A	SLES	1	-9.09698	-55.9042	19.4983	HCA2	5197	0	0	0	9.000000e-02	
+5200	O1	SLES	1	-9.84068	-54.1175	19.1163	OC30A	5197	5201	0	0	-3.400000e-01	
+5201	C2	SLES	1	-10.2886	-53.5236	17.9115	CC32A	5200	5202	5203	5204	-1.000000e-02	
+5202	H2A	SLES	1	-11.4092	-53.6111	17.8226	HCA2	5201	0	0	0	9.000000e-02	
+5203	H2B	SLES	1	-9.82537	-54.0124	17.0227	HCA2	5201	0	0	0	9.000000e-02	
+5204	C1	SLES	1	-9.80181	-52.1521	18.5055	CC32A	5201	5205	5206	5207	-1.000000e-02	
+5205	H1B	SLES	1	-10.8259	-51.7593	18.4547	HCA2	5204	0	0	0	9.000000e-02	
+5206	H1A	SLES	1	-9.07498	-52.2425	17.619	HCA2	5204	0	0	0	9.000000e-02	
+5207	O1	SLES	1	-9.17848	-50.8964	18.5882	OC30A	5204	5208	0	0	-3.400000e-01	
+5208	C1	SLES	1	-9.53107	-49.9086	17.6302	CTL2	5207	5209	5210	5211	-1.800000e-01	
+5209	H11	SLES	1	-10.6331	-49.765	17.451	HAL2	5208	0	0	0	9.000000e-02	
+5210	H12	SLES	1	-9.06567	-50.1424	16.6397	HAL2	5208	0	0	0	9.000000e-02	
+5211	C2	SLES	1	-8.90036	-48.6865	18.2963	CTL2	5208	5212	5213	5214	-1.800000e-01	
+5212	H21	SLES	1	-9.39022	-48.4013	19.2582	HAL2	5211	0	0	0	9.000000e-02	
+5213	H22	SLES	1	-7.80201	-48.7987	18.4677	HAL2	5211	0	0	0	9.000000e-02	
+5214	C3	SLES	1	-9.12234	-47.6183	17.3033	CTL2	5211	5215	5216	5217	-1.800000e-01	
+5215	H31	SLES	1	-10.2385	-47.5655	17.1815	HAL2	5214	0	0	0	9.000000e-02	
+5216	H32	SLES	1	-8.60895	-47.9795	16.3696	HAL2	5214	0	0	0	9.000000e-02	
+5217	C4	SLES	1	-8.64399	-46.2233	17.5445	CTL2	5214	5218	5219	5220	-1.800000e-01	
+5218	H41	SLES	1	-9.11249	-45.7848	18.4599	HAL2	5217	0	0	0	9.000000e-02	
+5219	H42	SLES	1	-7.53674	-46.1894	17.6739	HAL2	5217	0	0	0	9.000000e-02	
+5220	C5	SLES	1	-9.13754	-45.5976	16.233	CTL2	5217	5221	5222	5223	-1.800000e-01	
+5221	H51	SLES	1	-10.2473	-45.7291	16.1274	HAL2	5220	0	0	0	9.000000e-02	
+5222	H52	SLES	1	-8.68981	-46.1279	15.3517	HAL2	5220	0	0	0	9.000000e-02	
+5223	C6	SLES	1	-8.87121	-44.1685	16.0329	CTL2	5220	5224	5225	5226	-1.800000e-01	
+5224	H61	SLES	1	-9.86863	-43.6867	15.8433	HAL2	5223	0	0	0	9.000000e-02	
+5225	H62	SLES	1	-8.30668	-44.0865	15.0655	HAL2	5223	0	0	0	9.000000e-02	
+5226	C7	SLES	1	-8.12435	-43.4385	17.1558	CTL2	5223	5227	5228	5229	-1.800000e-01	
+5227	H71	SLES	1	-8.67435	-43.4159	18.1262	HAL2	5226	0	0	0	9.000000e-02	
+5228	H72	SLES	1	-7.09313	-43.8206	17.3384	HAL2	5226	0	0	0	9.000000e-02	
+5229	C8	SLES	1	-8.07517	-42.0789	16.5586	CTL2	5226	5230	5231	5232	-1.800000e-01	
+5230	H81	SLES	1	-9.14404	-41.7709	16.3832	HAL2	5229	0	0	0	9.000000e-02	
+5231	H82	SLES	1	-7.5293	-42.185	15.5782	HAL2	5229	0	0	0	9.000000e-02	
+5232	C9	SLES	1	-7.42356	-40.957	17.2891	CTL2	5229	5233	5234	5235	-1.800000e-01	
+5233	H91	SLES	1	-7.93446	-40.7838	18.2625	HAL2	5232	0	0	0	9.000000e-02	
+5234	H92	SLES	1	-6.3505	-41.1896	17.4725	HAL2	5232	0	0	0	9.000000e-02	
+5235	C10	SLES	1	-7.63199	-39.8226	16.288	CTL2	5232	5236	5237	5238	-1.800000e-01	
+5236	H10	SLES	1	-8.72916	-39.6861	16.0884	HAL2	5235	0	0	0	9.000000e-02	
+5237	H10	SLES	1	-7.15684	-40.0888	15.3048	HAL2	5235	0	0	0	9.000000e-02	
+5238	C11	SLES	1	-7.08289	-38.4981	16.7086	CTL2	5235	5239	5240	5241	-1.800000e-01	
+5239	H11	SLES	1	-7.5724	-38.227	17.6729	HAL2	5238	0	0	0	9.000000e-02	
+5240	H11	SLES	1	-5.9905	-38.6324	16.885	HAL2	5238	0	0	0	9.000000e-02	
+5241	C12	SLES	1	-7.36343	-37.4635	15.6151	CTL3	5238	5242	5243	5244	-2.700000e-01	
+5242	H12	SLES	1	-8.00314	-36.6529	16.0148	HAL3	5241	0	0	0	9.000000e-02	
+5243	H12	SLES	1	-6.4103	-37.0606	15.2206	HAL3	5241	0	0	0	9.000000e-02	
+5244	H12	SLES	1	-7.90951	-37.9017	14.7438	HAL3	5241	0	0	0	9.000000e-02	
+5245	NA	SLES	1	5.15275	-60.358	20.549	NA	0	0	0	0	1.000000e+00	
+5246	S	SLES	1	3.22976	-59.7311	18.2944	SL	5247	5248	5249	5250	1.330000e+00	
+5247	OS1	SLES	1	3.71414	-58.4183	18.754	OSL	5246	5251	0	0	-2.800000e-01	
+5248	OS2	SLES	1	2.75821	-60.0539	19.6226	O2L	5246	0	0	0	-6.500000e-01	
+5249	OS3	SLES	1	4.57822	-60.1596	18.0022	O2L	5246	0	0	0	-6.500000e-01	
+5250	OS4	SLES	1	2.29678	-59.4813	17.2318	O2L	5246	0	0	0	-6.500000e-01	
+5251	C2	SLES	1	3.39521	-57.1803	18.2574	CC32A	5247	5252	5253	5254	-1.100000e-01	
+5252	H2A	SLES	1	2.29334	-56.9881	18.3462	HCA2	5251	0	0	0	9.000000e-02	
+5253	H2B	SLES	1	3.7113	-57.085	17.1847	HCA2	5251	0	0	0	9.000000e-02	
+5254	C1	SLES	1	4.2091	-56.2442	19.1766	CC32A	5251	5255	5256	5257	-1.000000e-02	
+5255	H1B	SLES	1	3.9066	-56.3725	20.2482	HCA2	5254	0	0	0	9.000000e-02	
+5256	H1A	SLES	1	5.30374	-56.4512	19.0864	HCA2	5254	0	0	0	9.000000e-02	
+5257	O1	SLES	1	4.12861	-54.8709	18.9723	OC30A	5254	5258	0	0	-3.400000e-01	
+5258	C2	SLES	1	3.28267	-54.4011	17.9387	CC32A	5257	5259	5260	5261	-1.000000e-02	
+5259	H2A	SLES	1	2.21924	-54.7287	18.1211	HCA2	5258	0	0	0	9.000000e-02	
+5260	H2B	SLES	1	3.60516	-54.7889	16.9441	HCA2	5258	0	0	0	9.000000e-02	
+5261	C1	SLES	1	3.59954	-52.9502	18.4539	CC32A	5258	5262	5263	5264	-1.000000e-02	
+5262	H1B	SLES	1	2.53536	-52.7877	18.6701	HCA2	5261	0	0	0	9.000000e-02	
+5263	H1A	SLES	1	4.08776	-52.8923	17.4144	HCA2	5261	0	0	0	9.000000e-02	
+5264	O1	SLES	1	3.94414	-51.589	18.4357	OC30A	5261	5265	0	0	-3.400000e-01	
+5265	C1	SLES	1	3.16587	-50.7112	17.6346	CTL2	5264	5266	5267	5268	-1.800000e-01	
+5266	H11	SLES	1	2.04897	-50.8102	17.7347	HAL2	5265	0	0	0	9.000000e-02	
+5267	H12	SLES	1	3.41149	-50.8507	16.5517	HAL2	5265	0	0	0	9.000000e-02	
+5268	C2	SLES	1	3.66822	-49.3745	18.1784	CTL2	5265	5269	5270	5271	-1.800000e-01	
+5269	H21	SLES	1	3.38157	-49.1904	19.2417	HAL2	5268	0	0	0	9.000000e-02	
+5270	H22	SLES	1	4.77305	-49.2457	18.0729	HAL2	5268	0	0	0	9.000000e-02	
+5271	C3	SLES	1	2.98791	-48.3905	17.3151	CTL2	5268	5272	5273	5274	-1.800000e-01	
+5272	H31	SLES	1	1.89104	-48.5805	17.4705	HAL2	5271	0	0	0	9.000000e-02	
+5273	H32	SLES	1	3.31985	-48.6434	16.2703	HAL2	5271	0	0	0	9.000000e-02	
+5274	C4	SLES	1	3.20495	-46.9226	17.4915	CTL2	5271	5275	5276	5277	-1.800000e-01	
+5275	H41	SLES	1	2.89463	-46.5848	18.511	HAL2	5274	0	0	0	9.000000e-02	
+5276	H42	SLES	1	4.27697	-46.6497	17.3493	HAL2	5274	0	0	0	9.000000e-02	
+5277	C5	SLES	1	2.28282	-46.4328	16.3669	CTL2	5274	5278	5279	5280	-1.800000e-01	
+5278	H51	SLES	1	1.23491	-46.8012	16.5286	HAL2	5277	0	0	0	9.000000e-02	
+5279	H52	SLES	1	2.60129	-46.8643	15.3816	HAL2	5277	0	0	0	9.000000e-02	
+5280	C6	SLES	1	2.18342	-44.9822	16.1686	CTL2	5277	5281	5282	5283	-1.800000e-01	
+5281	H61	SLES	1	1.09149	-44.7286	16.2475	HAL2	5280	0	0	0	9.000000e-02	
+5282	H62	SLES	1	2.46176	-44.7917	15.0974	HAL2	5280	0	0	0	9.000000e-02	
+5283	C7	SLES	1	3.01218	-44.0958	17.1062	CTL2	5280	5284	5285	5286	-1.800000e-01	
+5284	H71	SLES	1	2.72622	-44.1811	18.1811	HAL2	5283	0	0	0	9.000000e-02	
+5285	H72	SLES	1	4.1133	-44.2449	17.0164	HAL2	5283	0	0	0	9.000000e-02	
+5286	C8	SLES	1	2.62425	-42.7645	16.5728	CTL2	5283	5287	5288	5289	-1.800000e-01	
+5287	H81	SLES	1	1.50494	-42.6957	16.6755	HAL2	5286	0	0	0	9.000000e-02	
+5288	H82	SLES	1	2.92147	-42.7617	15.4856	HAL2	5286	0	0	0	9.000000e-02	
+5289	C9	SLES	1	3.18341	-41.5204	17.1698	CTL2	5286	5290	5291	5292	-1.800000e-01	
+5290	H91	SLES	1	2.90337	-41.45	18.2446	HAL2	5289	0	0	0	9.000000e-02	
+5291	H92	SLES	1	4.29272	-41.5144	17.077	HAL2	5289	0	0	0	9.000000e-02	
+5292	C10	SLES	1	2.49992	-40.4688	16.2981	CTL2	5289	5293	5294	5295	-1.800000e-01	
+5293	H10	SLES	1	1.38413	-40.574	16.377	HAL2	5292	0	0	0	9.000000e-02	
+5294	H10	SLES	1	2.76342	-40.6378	15.2186	HAL2	5292	0	0	0	9.000000e-02	
+5295	C11	SLES	1	2.84298	-39.0526	16.6282	CTL2	5292	5296	5297	5298	-1.800000e-01	
+5296	H11	SLES	1	2.56022	-38.8822	17.6931	HAL2	5295	0	0	0	9.000000e-02	
+5297	H11	SLES	1	3.94807	-38.9465	16.5281	HAL2	5295	0	0	0	9.000000e-02	
+5298	C12	SLES	1	2.08962	-38.1151	15.6803	CTL3	5295	5299	5300	5301	-2.700000e-01	
+5299	H12	SLES	1	1.41167	-37.4566	16.2573	HAL3	5298	0	0	0	9.000000e-02	
+5300	H12	SLES	1	2.80881	-37.521	15.0834	HAL3	5298	0	0	0	9.000000e-02	
+5301	H12	SLES	1	1.45106	-38.6704	14.9501	HAL3	5298	0	0	0	9.000000e-02	
+5302	NA	SLES	1	20.3459	-57.1212	20.1668	NA	0	0	0	0	1.000000e+00	
+5303	S	SLES	1	17.8564	-57.0719	18.4423	SL	5304	5305	5306	5307	1.330000e+00	
+5304	OS1	SLES	1	18.136	-55.6575	18.743	OSL	5303	5308	0	0	-2.800000e-01	
+5305	OS2	SLES	1	17.7937	-57.3886	19.8517	O2L	5303	0	0	0	-6.500000e-01	
+5306	OS3	SLES	1	19.1581	-57.2311	17.836	O2L	5303	0	0	0	-6.500000e-01	
+5307	OS4	SLES	1	16.6679	-57.0988	17.637	O2L	5303	0	0	0	-6.500000e-01	
+5308	C2	SLES	1	17.4458	-54.5518	18.3159	CC32A	5304	5309	5310	5311	-1.100000e-01	
+5309	H2A	SLES	1	16.3814	-54.5867	18.6691	HCA2	5308	0	0	0	9.000000e-02	
+5310	H2B	SLES	1	17.4713	-54.4708	17.1968	HCA2	5308	0	0	0	9.000000e-02	
+5311	C1	SLES	1	18.2282	-53.4032	18.9884	CC32A	5308	5312	5313	5314	-1.000000e-02	
+5312	H1B	SLES	1	18.2225	-53.5137	20.1038	HCA2	5311	0	0	0	9.000000e-02	
+5313	H1A	SLES	1	19.2887	-53.3844	18.6359	HCA2	5311	0	0	0	9.000000e-02	
+5314	O1	SLES	1	17.8031	-52.095	18.7834	OC30A	5311	5315	0	0	-3.400000e-01	
+5315	C2	SLES	1	16.6556	-51.887	17.9804	CC32A	5314	5316	5317	5318	-1.000000e-02	
+5316	H2A	SLES	1	15.7634	-52.4142	18.425	HCA2	5315	0	0	0	9.000000e-02	
+5317	H2B	SLES	1	16.8114	-52.2704	16.9449	HCA2	5315	0	0	0	9.000000e-02	
+5318	C1	SLES	1	16.7594	-50.3686	18.3735	CC32A	5315	5319	5320	5321	-1.000000e-02	
+5319	H1B	SLES	1	15.7672	-50.4153	18.8414	HCA2	5318	0	0	0	9.000000e-02	
+5320	H1A	SLES	1	16.9639	-50.2859	17.2449	HCA2	5318	0	0	0	9.000000e-02	
+5321	O1	SLES	1	16.7833	-48.9705	18.2445	OC30A	5318	5322	0	0	-3.400000e-01	
+5322	C1	SLES	1	15.6654	-48.3337	17.6424	CTL2	5321	5323	5324	5325	-1.800000e-01	
+5323	H11	SLES	1	14.6531	-48.6548	18.0159	HAL2	5322	0	0	0	9.000000e-02	
+5324	H12	SLES	1	15.6732	-48.4971	16.5352	HAL2	5322	0	0	0	9.000000e-02	
+5325	C2	SLES	1	15.9765	-46.886	18.0198	CTL2	5322	5326	5327	5328	-1.800000e-01	
+5326	H21	SLES	1	15.9155	-46.6891	19.1171	HAL2	5325	0	0	0	9.000000e-02	
+5327	H22	SLES	1	16.9696	-46.5387	17.6434	HAL2	5325	0	0	0	9.000000e-02	
+5328	C3	SLES	1	14.9134	-46.1298	17.3311	CTL2	5325	5329	5330	5331	-1.800000e-01	
+5329	H31	SLES	1	13.9531	-46.5316	17.7551	HAL2	5328	0	0	0	9.000000e-02	
+5330	H32	SLES	1	15.0368	-46.3832	16.2419	HAL2	5328	0	0	0	9.000000e-02	
+5331	C4	SLES	1	14.8391	-44.64	17.42	CTL2	5328	5332	5333	5334	-1.800000e-01	
+5332	H41	SLES	1	14.7116	-44.3011	18.4777	HAL2	5331	0	0	0	9.000000e-02	
+5333	H42	SLES	1	15.7608	-44.1615	17.0134	HAL2	5331	0	0	0	9.000000e-02	
+5334	C5	SLES	1	13.5936	-44.4349	16.5472	CTL2	5331	5335	5336	5337	-1.800000e-01	
+5335	H51	SLES	1	12.7202	-45.0002	16.9688	HAL2	5334	0	0	0	9.000000e-02	
+5336	H52	SLES	1	13.7574	-44.861	15.5225	HAL2	5334	0	0	0	9.000000e-02	
+5337	C6	SLES	1	13.1351	-43.0548	16.3512	CTL2	5334	5338	5339	5340	-1.800000e-01	
+5338	H61	SLES	1	12.0643	-43.0284	16.6911	HAL2	5337	0	0	0	9.000000e-02	
+5339	H62	SLES	1	13.1044	-42.8886	15.2409	HAL2	5337	0	0	0	9.000000e-02	
+5340	C7	SLES	1	13.9468	-41.9502	17.0387	CTL2	5337	5341	5342	5343	-1.800000e-01	
+5341	H71	SLES	1	13.9481	-42.015	18.1525	HAL2	5340	0	0	0	9.000000e-02	
+5342	H72	SLES	1	15.0008	-41.8736	16.684	HAL2	5340	0	0	0	9.000000e-02	
+5343	C8	SLES	1	13.1622	-40.7705	16.5912	CTL2	5340	5344	5345	5346	-1.800000e-01	
+5344	H81	SLES	1	12.1116	-40.9284	16.9646	HAL2	5343	0	0	0	9.000000e-02	
+5345	H82	SLES	1	13.1867	-40.7848	15.4644	HAL2	5343	0	0	0	9.000000e-02	
+5346	C9	SLES	1	13.56	-39.3976	17.008	CTL2	5343	5347	5348	5349	-1.800000e-01	
+5347	H91	SLES	1	13.5328	-39.3094	18.1171	HAL2	5346	0	0	0	9.000000e-02	
+5348	H92	SLES	1	14.5871	-39.1683	16.6453	HAL2	5346	0	0	0	9.000000e-02	
+5349	C10	SLES	1	12.4771	-38.5767	16.3107	CTL2	5346	5350	5351	5352	-1.800000e-01	
+5350	H10	SLES	1	11.4622	-38.9052	16.6635	HAL2	5349	0	0	0	9.000000e-02	
+5351	H10	SLES	1	12.5091	-38.765	15.203	HAL2	5349	0	0	0	9.000000e-02	
+5352	C11	SLES	1	12.5696	-37.1	16.5186	CTL2	5349	5353	5354	5355	-1.800000e-01	
+5353	H11	SLES	1	12.5156	-36.9155	17.6168	HAL2	5352	0	0	0	9.000000e-02	
+5354	H11	SLES	1	13.5691	-36.7744	16.1479	HAL2	5352	0	0	0	9.000000e-02	
+5355	C12	SLES	1	11.4276	-36.4104	15.7669	CTL3	5352	5356	5357	5358	-2.700000e-01	
+5356	H12	SLES	1	10.7775	-35.8671	16.4798	HAL3	5355	0	0	0	9.000000e-02	
+5357	H12	SLES	1	11.8377	-35.7248	15	HAL3	5355	0	0	0	9.000000e-02	
+5358	H12	SLES	1	10.7724	-37.1376	15.227	HAL3	5355	0	0	0	9.000000e-02	
+5359	NA	SLES	1	34.1464	-50.1892	19.7113	NA	0	0	0	0	1.000000e+00	
+5360	S	SLES	1	31.4041	-50.8646	18.6168	SL	5361	5362	5363	5364	1.330000e+00	
+5361	OS1	SLES	1	31.4148	-49.3962	18.7298	OSL	5360	5365	0	0	-2.800000e-01	
+5362	OS2	SLES	1	31.7123	-51.0034	20.0226	O2L	5360	0	0	0	-6.500000e-01	
+5363	OS3	SLES	1	32.5508	-50.8351	17.7384	O2L	5360	0	0	0	-6.500000e-01	
+5364	OS4	SLES	1	30.1101	-51.2337	18.1157	O2L	5360	0	0	0	-6.500000e-01	
+5365	C2	SLES	1	30.4195	-48.5165	18.3883	CC32A	5361	5366	5367	5368	-1.100000e-01	
+5366	H2A	SLES	1	29.489	-48.7193	18.9817	HCA2	5365	0	0	0	9.000000e-02	
+5367	H2B	SLES	1	30.1901	-48.5767	17.2913	HCA2	5365	0	0	0	9.000000e-02	
+5368	C1	SLES	1	31.0466	-47.1571	18.7656	CC32A	5365	5369	5370	5371	-1.000000e-02	
+5369	H1B	SLES	1	31.3007	-47.122	19.8567	HCA2	5368	0	0	0	9.000000e-02	
+5370	H1A	SLES	1	31.9771	-46.9706	18.1752	HCA2	5368	0	0	0	9.000000e-02	
+5371	O1	SLES	1	30.3045	-45.9987	18.5613	OC30A	5368	5372	0	0	-3.400000e-01	
+5372	C2	SLES	1	28.9971	-46.1312	18.0341	CC32A	5371	5373	5374	5375	-1.000000e-02	
+5373	H2A	SLES	1	28.3606	-46.7656	18.7153	HCA2	5372	0	0	0	9.000000e-02	
+5374	H2B	SLES	1	29.0138	-46.6053	17.0249	HCA2	5372	0	0	0	9.000000e-02	
+5375	C1	SLES	1	28.8366	-44.5853	18.2693	CC32A	5372	5376	5377	5378	-1.000000e-02	
+5376	H1B	SLES	1	28.0016	-44.7703	18.9579	HCA2	5375	0	0	0	9.000000e-02	
+5377	H1A	SLES	1	28.7751	-44.6091	17.1213	HCA2	5375	0	0	0	9.000000e-02	
+5378	O1	SLES	1	28.5174	-43.2395	18.0268	OC30A	5375	5379	0	0	-3.400000e-01	
+5379	C1	SLES	1	27.1838	-42.9237	17.653	CTL2	5378	5380	5381	5382	-1.800000e-01	
+5380	H11	SLES	1	26.3717	-43.3914	18.2768	HAL2	5379	0	0	0	9.000000e-02	
+5381	H12	SLES	1	26.9951	-43.2233	16.5913	HAL2	5379	0	0	0	9.000000e-02	
+5382	C2	SLES	1	27.2332	-41.4068	17.8303	CTL2	5379	5383	5384	5385	-1.800000e-01	
+5383	H21	SLES	1	27.3617	-41.0866	18.8922	HAL2	5382	0	0	0	9.000000e-02	
+5384	H22	SLES	1	28.0206	-40.918	17.2061	HAL2	5382	0	0	0	9.000000e-02	
+5385	C3	SLES	1	25.9067	-40.9752	17.3503	CTL2	5382	5386	5387	5388	-1.800000e-01	
+5386	H31	SLES	1	25.1728	-41.5042	18.0173	HAL2	5385	0	0	0	9.000000e-02	
+5387	H32	SLES	1	25.852	-41.3365	16.2863	HAL2	5385	0	0	0	9.000000e-02	
+5388	C4	SLES	1	25.5193	-39.5321	17.3345	CTL2	5385	5389	5390	5391	-1.800000e-01	
+5389	H41	SLES	1	25.5442	-39.0926	18.3622	HAL2	5388	0	0	0	9.000000e-02	
+5390	H42	SLES	1	26.2029	-38.9342	16.6872	HAL2	5388	0	0	0	9.000000e-02	
+5391	C5	SLES	1	24.1046	-39.696	16.7628	CTL2	5388	5392	5393	5394	-1.800000e-01	
+5392	H51	SLES	1	23.4897	-40.3666	17.4203	HAL2	5391	0	0	0	9.000000e-02	
+5393	H52	SLES	1	24.1408	-40.2087	15.7656	HAL2	5391	0	0	0	9.000000e-02	
+5394	C6	SLES	1	23.3164	-38.4735	16.5692	CTL2	5391	5395	5396	5397	-1.800000e-01	
+5395	H61	SLES	1	22.3633	-38.6197	17.1463	HAL2	5394	0	0	0	9.000000e-02	
+5396	H62	SLES	1	23.0162	-38.4612	15.4871	HAL2	5394	0	0	0	9.000000e-02	
+5397	C7	SLES	1	23.9845	-37.149	16.9578	CTL2	5394	5398	5399	5400	-1.800000e-01	
+5398	H71	SLES	1	24.2346	-37.0683	18.042	HAL2	5397	0	0	0	9.000000e-02	
+5399	H72	SLES	1	24.8954	-36.908	16.3621	HAL2	5397	0	0	0	9.000000e-02	
+5400	C8	SLES	1	22.8783	-36.2191	16.6126	CTL2	5397	5401	5402	5403	-1.800000e-01	
+5401	H81	SLES	1	21.9929	-36.5359	17.2322	HAL2	5400	0	0	0	9.000000e-02	
+5402	H82	SLES	1	22.6678	-36.373	15.5161	HAL2	5400	0	0	0	9.000000e-02	
+5403	C9	SLES	1	23.0352	-34.7522	16.8138	CTL2	5400	5404	5405	5406	-1.800000e-01	
+5404	H91	SLES	1	23.2229	-34.5293	17.888	HAL2	5403	0	0	0	9.000000e-02	
+5405	H92	SLES	1	23.8845	-34.3693	16.2044	HAL2	5403	0	0	0	9.000000e-02	
+5406	C10	SLES	1	21.6736	-34.2629	16.325	CTL2	5403	5407	5408	5409	-1.800000e-01	
+5407	H10	SLES	1	20.8563	-34.7409	16.9298	HAL2	5406	0	0	0	9.000000e-02	
+5408	H10	SLES	1	21.5134	-34.5818	15.2591	HAL2	5406	0	0	0	9.000000e-02	
+5409	C11	SLES	1	21.4728	-32.7836	16.3866	CTL2	5406	5410	5411	5412	-1.800000e-01	
+5410	H11	SLES	1	21.6109	-32.4739	17.4488	HAL2	5409	0	0	0	9.000000e-02	
+5411	H11	SLES	1	22.2724	-32.3139	15.7682	HAL2	5409	0	0	0	9.000000e-02	
+5412	C12	SLES	1	20.0729	-32.4407	15.8693	CTL3	5409	5413	5414	5415	-2.700000e-01	
+5413	H12	SLES	1	19.4821	-31.9523	16.6683	HAL3	5412	0	0	0	9.000000e-02	
+5414	H12	SLES	1	20.1474	-31.791	14.9755	HAL3	5412	0	0	0	9.000000e-02	
+5415	H12	SLES	1	19.4998	-33.3482	15.5571	HAL3	5412	0	0	0	9.000000e-02	
+5416	NA	SLES	1	45.6836	-40.08	19.2111	NA	0	0	0	0	1.000000e+00	
+5417	S	SLES	1	43.0221	-41.4681	18.8068	SL	5418	5419	5420	5421	1.330000e+00	
+5418	OS1	SLES	1	42.7163	-40.0302	18.7151	OSL	5417	5422	0	0	-2.800000e-01	
+5419	OS2	SLES	1	43.5905	-41.292	20.1246	O2L	5417	0	0	0	-6.500000e-01	
+5420	OS3	SLES	1	43.9633	-41.3679	17.7153	O2L	5417	0	0	0	-6.500000e-01	
+5421	OS4	SLES	1	41.7802	-42.1689	18.6379	O2L	5417	0	0	0	-6.500000e-01	
+5422	C2	SLES	1	41.5028	-39.4398	18.47	CC32A	5418	5423	5424	5425	-1.100000e-01	
+5423	H2A	SLES	1	40.7594	-39.7146	19.2642	HCA2	5422	0	0	0	9.000000e-02	
+5424	H2B	SLES	1	41.1084	-39.7374	17.4623	HCA2	5422	0	0	0	9.000000e-02	
+5425	C1	SLES	1	41.858	-37.9382	18.5221	CC32A	5422	5426	5427	5428	-1.000000e-02	
+5426	H1B	SLES	1	42.2809	-37.661	19.5225	HCA2	5425	0	0	0	9.000000e-02	
+5427	H1A	SLES	1	42.6057	-37.6786	17.733	HCA2	5425	0	0	0	9.000000e-02	
+5428	O1	SLES	1	40.8472	-37.0046	18.3201	OC30A	5425	5429	0	0	-3.400000e-01	
+5429	C2	SLES	1	39.534	-37.4847	18.0964	CC32A	5428	5430	5431	5432	-1.000000e-02	
+5430	H2A	SLES	1	39.186	-38.1018	18.9736	HCA2	5429	0	0	0	9.000000e-02	
+5431	H2B	SLES	1	39.485	-38.117	17.1792	HCA2	5429	0	0	0	9.000000e-02	
+5432	C1	SLES	1	39.0675	-35.9845	18.1479	CC32A	5429	5433	5434	5435	-1.000000e-02	
+5433	H1B	SLES	1	38.4279	-36.2063	19.0123	HCA2	5432	0	0	0	9.000000e-02	
+5434	H1A	SLES	1	38.8168	-36.2227	17.0512	HCA2	5432	0	0	0	9.000000e-02	
+5435	O1	SLES	1	38.4125	-34.7931	17.7962	OC30A	5432	5436	0	0	-3.400000e-01	
+5436	C1	SLES	1	36.9982	-34.8191	17.6658	CTL2	5435	5437	5438	5439	-1.800000e-01	
+5437	H11	SLES	1	36.434	-35.3204	18.501	HAL2	5436	0	0	0	9.000000e-02	
+5438	H12	SLES	1	36.7035	-35.3331	16.7164	HAL2	5436	0	0	0	9.000000e-02	
+5439	C2	SLES	1	36.7295	-33.3155	17.6218	CTL2	5436	5440	5441	5442	-1.800000e-01	
+5440	H21	SLES	1	36.9618	-32.7935	18.5811	HAL2	5439	0	0	0	9.000000e-02	
+5441	H22	SLES	1	37.2651	-32.7987	16.7886	HAL2	5439	0	0	0	9.000000e-02	
+5442	C3	SLES	1	35.2773	-33.2471	17.3715	CTL2	5439	5443	5444	5445	-1.800000e-01	
+5443	H31	SLES	1	34.8094	-33.7844	18.2408	HAL2	5442	0	0	0	9.000000e-02	
+5444	H32	SLES	1	35.1246	-33.7946	16.4005	HAL2	5442	0	0	0	9.000000e-02	
+5445	C4	SLES	1	34.5736	-31.9354	17.2404	CTL2	5442	5446	5447	5448	-1.800000e-01	
+5446	H41	SLES	1	34.6736	-31.3249	18.1716	HAL2	5445	0	0	0	9.000000e-02	
+5447	H42	SLES	1	34.9809	-31.3381	16.3912	HAL2	5445	0	0	0	9.000000e-02	
+5448	C5	SLES	1	33.1572	-32.4749	16.9999	CTL2	5445	5449	5450	5451	-1.800000e-01	
+5449	H51	SLES	1	32.834	-33.1268	17.8547	HAL2	5448	0	0	0	9.000000e-02	
+5450	H52	SLES	1	33.1377	-33.1384	16.0956	HAL2	5448	0	0	0	9.000000e-02	
+5451	C6	SLES	1	32.0894	-31.4867	16.809	CTL2	5448	5452	5453	5454	-1.800000e-01	
+5452	H61	SLES	1	31.3085	-31.7143	17.5844	HAL2	5451	0	0	0	9.000000e-02	
+5453	H62	SLES	1	31.613	-31.7258	15.8204	HAL2	5451	0	0	0	9.000000e-02	
+5454	C7	SLES	1	32.4938	-30.0087	16.8685	CTL2	5451	5455	5456	5457	-1.800000e-01	
+5455	H71	SLES	1	32.9012	-29.6895	17.8567	HAL2	5454	0	0	0	9.000000e-02	
+5456	H72	SLES	1	33.2093	-29.7012	16.0708	HAL2	5454	0	0	0	9.000000e-02	
+5457	C8	SLES	1	31.162	-29.3923	16.6358	CTL2	5454	5458	5459	5460	-1.800000e-01	
+5458	H81	SLES	1	30.4923	-29.7635	17.4615	HAL2	5457	0	0	0	9.000000e-02	
+5459	H82	SLES	1	30.8071	-29.7765	15.6373	HAL2	5457	0	0	0	9.000000e-02	
+5460	C9	SLES	1	31.0118	-27.9115	16.5996	CTL2	5457	5461	5462	5463	-1.800000e-01	
+5461	H91	SLES	1	31.3252	-27.4693	17.5717	HAL2	5460	0	0	0	9.000000e-02	
+5462	H92	SLES	1	31.6335	-27.482	15.7821	HAL2	5460	0	0	0	9.000000e-02	
+5463	C10	SLES	1	29.5112	-27.796	16.34	CTL2	5460	5464	5465	5466	-1.800000e-01	
+5464	H10	SLES	1	28.9411	-28.3117	17.1593	HAL2	5463	0	0	0	9.000000e-02	
+5465	H10	SLES	1	29.2475	-28.3238	15.3833	HAL2	5463	0	0	0	9.000000e-02	
+5466	C11	SLES	1	28.9915	-26.3987	16.2406	CTL2	5463	5467	5468	5469	-1.800000e-01	
+5467	H11	SLES	1	29.2355	-25.8849	17.1995	HAL2	5466	0	0	0	9.000000e-02	
+5468	H11	SLES	1	29.5442	-25.8969	15.4129	HAL2	5466	0	0	0	9.000000e-02	
+5469	C12	SLES	1	27.4828	-26.437	15.9811	CTL3	5466	5470	5471	5472	-2.700000e-01	
+5470	H12	SLES	1	26.9423	-25.9418	16.811	HAL3	5469	0	0	0	9.000000e-02	
+5471	H12	SLES	1	27.2522	-25.9541	15.0116	HAL3	5469	0	0	0	9.000000e-02	
+5472	H12	SLES	1	27.0873	-27.4807	15.9196	HAL3	5469	0	0	0	9.000000e-02	
+5473	NA	SLES	1	54.2695	-27.5025	18.6977	NA	0	0	0	0	1.000000e+00	
+5474	S	SLES	1	51.9655	-29.4452	19.0006	SL	5475	5476	5477	5478	1.330000e+00	
+5475	OS1	SLES	1	51.3312	-28.1504	18.6999	OSL	5474	5479	0	0	-2.800000e-01	
+5476	OS2	SLES	1	52.6357	-28.8818	20.1512	O2L	5474	0	0	0	-6.500000e-01	
+5477	OS3	SLES	1	52.7183	-29.3961	17.7684	O2L	5474	0	0	0	-6.500000e-01	
+5478	OS4	SLES	1	50.905	-30.3983	19.1706	O2L	5474	0	0	0	-6.500000e-01	
+5479	C2	SLES	1	49.9944	-27.8792	18.5558	CC32A	5475	5480	5481	5482	-1.100000e-01	
+5480	H2A	SLES	1	49.4361	-28.1196	19.4989	HCA2	5479	0	0	0	9.000000e-02	
+5481	H2B	SLES	1	49.558	-28.4579	17.699	HCA2	5479	0	0	0	9.000000e-02	
+5482	C1	SLES	1	50.0016	-26.3613	18.2734	CC32A	5479	5483	5484	5485	-1.000000e-02	
+5483	H1B	SLES	1	50.4693	-25.798	19.1221	HCA2	5482	0	0	0	9.000000e-02	
+5484	H1A	SLES	1	50.5681	-26.1335	17.3373	HCA2	5482	0	0	0	9.000000e-02	
+5485	O1	SLES	1	48.7877	-25.7125	18.0748	OC30A	5482	5486	0	0	-3.400000e-01	
+5486	C2	SLES	1	47.6013	-26.4802	18.1635	CC32A	5485	5487	5488	5489	-1.000000e-02	
+5487	H2A	SLES	1	47.5131	-26.9518	19.1839	HCA2	5486	0	0	0	9.000000e-02	
+5488	H2B	SLES	1	47.5858	-27.2911	17.3981	HCA2	5486	0	0	0	9.000000e-02	
+5489	C1	SLES	1	46.815	-25.127	18.0168	CC32A	5486	5490	5491	5492	-1.000000e-02	
+5490	H1B	SLES	1	46.3534	-25.2812	19.0011	HCA2	5489	0	0	0	9.000000e-02	
+5491	H1A	SLES	1	46.4929	-25.6395	17.039	HCA2	5489	0	0	0	9.000000e-02	
+5492	O1	SLES	1	45.8677	-24.193	17.5672	OC30A	5489	5493	0	0	-3.400000e-01	
+5493	C1	SLES	1	44.4915	-24.5266	17.6801	CTL2	5492	5494	5495	5496	-1.800000e-01	
+5494	H11	SLES	1	44.1629	-24.9393	18.6746	HAL2	5493	0	0	0	9.000000e-02	
+5495	H12	SLES	1	44.2078	-25.28	16.9027	HAL2	5493	0	0	0	9.000000e-02	
+5496	C2	SLES	1	43.8837	-23.1513	17.4076	CTL2	5493	5497	5498	5499	-1.800000e-01	
+5497	H21	SLES	1	44.1065	-22.4006	18.2034	HAL2	5496	0	0	0	9.000000e-02	
+5498	H22	SLES	1	44.1814	-22.7291	16.4169	HAL2	5496	0	0	0	9.000000e-02	
+5499	C3	SLES	1	42.4348	-23.4279	17.3933	CTL2	5496	5500	5501	5502	-1.800000e-01	
+5500	H31	SLES	1	42.2116	-23.8487	18.4114	HAL2	5499	0	0	0	9.000000e-02	
+5501	H32	SLES	1	42.2933	-24.1898	16.5776	HAL2	5499	0	0	0	9.000000e-02	
+5502	C4	SLES	1	41.44	-22.3412	17.1435	CTL2	5499	5503	5504	5505	-1.800000e-01	
+5503	H41	SLES	1	41.5113	-21.5381	17.9179	HAL2	5502	0	0	0	9.000000e-02	
+5504	H42	SLES	1	41.5934	-21.8709	16.1439	HAL2	5502	0	0	0	9.000000e-02	
+5505	C5	SLES	1	40.1654	-23.19	17.2438	CTL2	5502	5506	5507	5508	-1.800000e-01	
+5506	H51	SLES	1	40.1064	-23.6946	18.2448	HAL2	5505	0	0	0	9.000000e-02	
+5507	H52	SLES	1	40.1872	-24.0221	16.4918	HAL2	5505	0	0	0	9.000000e-02	
+5508	C6	SLES	1	38.8853	-22.4978	17.0555	CTL2	5505	5509	5510	5511	-1.800000e-01	
+5509	H61	SLES	1	38.2778	-22.7046	17.978	HAL2	5508	0	0	0	9.000000e-02	
+5510	H62	SLES	1	38.3587	-23.0327	16.2201	HAL2	5508	0	0	0	9.000000e-02	
+5511	C7	SLES	1	38.9462	-20.9911	16.7763	CTL2	5508	5512	5513	5514	-1.800000e-01	
+5512	H71	SLES	1	39.388	-20.3933	17.6082	HAL2	5511	0	0	0	9.000000e-02	
+5513	H72	SLES	1	39.4697	-20.7258	15.8285	HAL2	5511	0	0	0	9.000000e-02	
+5514	C8	SLES	1	37.4908	-20.716	16.6591	CTL2	5511	5515	5516	5517	-1.800000e-01	
+5515	H81	SLES	1	37.0296	-21.0272	17.6381	HAL2	5514	0	0	0	9.000000e-02	
+5516	H82	SLES	1	37.1135	-21.3677	15.8204	HAL2	5514	0	0	0	9.000000e-02	
+5517	C9	SLES	1	37.0038	-19.3373	16.3787	CTL2	5514	5518	5519	5520	-1.800000e-01	
+5518	H91	SLES	1	37.3246	-18.644	17.1881	HAL2	5517	0	0	0	9.000000e-02	
+5519	H92	SLES	1	37.4064	-18.978	15.405	HAL2	5517	0	0	0	9.000000e-02	
+5520	C10	SLES	1	35.4962	-19.5804	16.3549	CTL2	5517	5521	5522	5523	-1.800000e-01	
+5521	H10	SLES	1	35.1633	-20.0114	17.3376	HAL2	5520	0	0	0	9.000000e-02	
+5522	H10	SLES	1	35.2447	-20.3424	15.5677	HAL2	5520	0	0	0	9.000000e-02	
+5523	C11	SLES	1	34.6634	-18.3685	16.0897	CTL2	5520	5524	5525	5526	-1.800000e-01	
+5524	H11	SLES	1	34.8993	-17.6233	16.8847	HAL2	5523	0	0	0	9.000000e-02	
+5525	H11	SLES	1	34.9817	-17.956	15.1043	HAL2	5523	0	0	0	9.000000e-02	
+5526	C12	SLES	1	33.1831	-18.7603	16.0954	CTL3	5523	5527	5528	5529	-2.700000e-01	
+5527	H12	SLES	1	32.6496	-18.2163	16.8988	HAL3	5526	0	0	0	9.000000e-02	
+5528	H12	SLES	1	32.7317	-18.5518	15.1058	HAL3	5526	0	0	0	9.000000e-02	
+5529	H12	SLES	1	33.0315	-19.8502	16.2919	HAL3	5526	0	0	0	9.000000e-02	
+5530	NA	SLES	1	59.4324	-13.294	18.2032	NA	0	0	0	0	1.000000e+00	
+5531	S	SLES	1	57.6465	-15.5345	19.1858	SL	5532	5533	5534	5535	1.330000e+00	
+5532	OS1	SLES	1	56.7202	-14.5046	18.6852	OSL	5531	5536	0	0	-2.800000e-01	
+5533	OS2	SLES	1	58.2472	-14.5898	20.1009	O2L	5531	0	0	0	-6.500000e-01	
+5534	OS3	SLES	1	58.2872	-15.6283	17.8942	O2L	5531	0	0	0	-6.500000e-01	
+5535	OS4	SLES	1	56.8397	-16.6143	19.6806	O2L	5531	0	0	0	-6.500000e-01	
+5536	C2	SLES	1	55.3502	-14.5521	18.6405	CC32A	5532	5537	5538	5539	-1.100000e-01	
+5537	H2A	SLES	1	54.9226	-14.6694	19.6712	HCA2	5536	0	0	0	9.000000e-02	
+5538	H2B	SLES	1	54.9994	-15.3941	17.9865	HCA2	5536	0	0	0	9.000000e-02	
+5539	C1	SLES	1	54.9989	-13.176	18.035	CC32A	5536	5540	5541	5542	-1.000000e-02	
+5540	H1B	SLES	1	55.383	-12.3443	18.6808	HCA2	5539	0	0	0	9.000000e-02	
+5541	H1A	SLES	1	55.4378	-13.0674	17.0128	HCA2	5539	0	0	0	9.000000e-02	
+5542	O1	SLES	1	53.6603	-12.853	17.8409	OC30A	5539	5543	0	0	-3.400000e-01	
+5543	C2	SLES	1	52.6842	-13.8017	18.2309	CC32A	5542	5544	5545	5546	-1.000000e-02	
+5544	H2A	SLES	1	52.7706	-14.0248	19.3328	HCA2	5543	0	0	0	9.000000e-02	
+5545	H2B	SLES	1	52.8008	-14.7571	17.6678	HCA2	5543	0	0	0	9.000000e-02	
+5546	C1	SLES	1	51.6071	-12.7105	17.8844	CC32A	5543	5547	5548	5549	-1.000000e-02	
+5547	H1B	SLES	1	51.257	-12.7164	18.9251	HCA2	5546	0	0	0	9.000000e-02	
+5548	H1A	SLES	1	51.3449	-13.4951	17.0856	HCA2	5546	0	0	0	9.000000e-02	
+5549	O1	SLES	1	50.4475	-12.1222	17.3541	OC30A	5546	5550	0	0	-3.400000e-01	
+5550	C1	SLES	1	49.1913	-12.6912	17.6949	CTL2	5549	5551	5552	5553	-1.800000e-01	
+5551	H11	SLES	1	49.029	-12.9134	18.7865	HAL2	5550	0	0	0	9.000000e-02	
+5552	H12	SLES	1	49.0333	-13.6493	17.1384	HAL2	5550	0	0	0	9.000000e-02	
+5553	C2	SLES	1	48.2747	-11.5728	17.201	CTL2	5550	5554	5555	5556	-1.800000e-01	
+5554	H21	SLES	1	48.3752	-10.6252	17.7829	HAL2	5553	0	0	0	9.000000e-02	
+5555	H22	SLES	1	48.4049	-11.347	16.1145	HAL2	5553	0	0	0	9.000000e-02	
+5556	C3	SLES	1	46.9266	-12.1327	17.4144	CTL2	5553	5557	5558	5559	-1.800000e-01	
+5557	H31	SLES	1	46.8703	-12.3354	18.5185	HAL2	5556	0	0	0	9.000000e-02	
+5558	H32	SLES	1	46.9064	-13.079	16.8062	HAL2	5556	0	0	0	9.000000e-02	
+5559	C4	SLES	1	45.6997	-11.3614	17.05	CTL2	5556	5560	5561	5562	-1.800000e-01	
+5560	H41	SLES	1	45.6398	-10.3999	17.6172	HAL2	5559	0	0	0	9.000000e-02	
+5561	H42	SLES	1	45.6783	-11.1212	15.9611	HAL2	5559	0	0	0	9.000000e-02	
+5562	C5	SLES	1	44.6567	-12.4022	17.4791	CTL2	5559	5563	5564	5565	-1.800000e-01	
+5563	H51	SLES	1	44.7777	-12.6555	18.566	HAL2	5562	0	0	0	9.000000e-02	
+5564	H52	SLES	1	44.8151	-13.367	16.9292	HAL2	5562	0	0	0	9.000000e-02	
+5565	C6	SLES	1	43.2447	-12.0489	17.2932	CTL2	5562	5566	5567	5568	-1.800000e-01	
+5566	H61	SLES	1	42.7604	-12.1491	18.3023	HAL2	5565	0	0	0	9.000000e-02	
+5567	H62	SLES	1	42.7979	-12.8625	16.6609	HAL2	5565	0	0	0	9.000000e-02	
+5568	C7	SLES	1	42.9485	-10.6718	16.6871	CTL2	5565	5569	5570	5571	-1.800000e-01	
+5569	H71	SLES	1	43.2985	-9.81652	17.3121	HAL2	5568	0	0	0	9.000000e-02	
+5570	H72	SLES	1	43.3363	-10.539	15.6504	HAL2	5568	0	0	0	9.000000e-02	
+5571	C8	SLES	1	41.464	-10.7333	16.6812	CTL2	5568	5572	5573	5574	-1.800000e-01	
+5572	H81	SLES	1	41.149	-10.8896	17.751	HAL2	5571	0	0	0	9.000000e-02	
+5573	H82	SLES	1	41.1881	-11.6282	16.054	HAL2	5571	0	0	0	9.000000e-02	
+5574	C9	SLES	1	40.6634	-9.58899	16.165	CTL2	5571	5575	5576	5577	-1.800000e-01	
+5575	H91	SLES	1	40.873	-8.67295	16.7613	HAL2	5574	0	0	0	9.000000e-02	
+5576	H92	SLES	1	40.911	-9.39768	15.0966	HAL2	5574	0	0	0	9.000000e-02	
+5577	C10	SLES	1	39.2503	-10.1312	16.3686	CTL2	5574	5578	5579	5580	-1.800000e-01	
+5578	H10	SLES	1	39.0871	-10.3744	17.4533	HAL2	5577	0	0	0	9.000000e-02	
+5579	H10	SLES	1	39.1249	-11.0932	15.8009	HAL2	5577	0	0	0	9.000000e-02	
+5580	C11	SLES	1	38.1519	-9.21188	15.9434	CTL2	5577	5581	5582	5583	-1.800000e-01	
+5581	H11	SLES	1	38.2663	-8.26711	16.5242	HAL2	5580	0	0	0	9.000000e-02	
+5582	H11	SLES	1	38.3047	-8.98988	14.8618	HAL2	5580	0	0	0	9.000000e-02	
+5583	C12	SLES	1	36.8004	-9.88281	16.2049	CTL3	5580	5584	5585	5586	-2.700000e-01	
+5584	H12	SLES	1	36.2123	-9.28312	16.9264	HAL3	5583	0	0	0	9.000000e-02	
+5585	H12	SLES	1	36.2502	-10.0115	15.2524	HAL3	5583	0	0	0	9.000000e-02	
+5586	H12	SLES	1	36.9098	-10.9021	16.6504	HAL3	5583	0	0	0	9.000000e-02	
+5587	NA	SLES	1	60.603	1.64418	1.75877	NA	0	0	0	0	1.000000e+00	
+5588	S	SLES	1	59.8049	-0.607557	3.62075	SL	5589	5590	5591	5592	1.330000e+00	
+5589	OS1	SLES	1	58.5378	0.0495181	3.25739	OSL	5588	5593	0	0	-2.800000e-01	
+5590	OS2	SLES	1	60.3387	0.637759	4.12559	O2L	5588	0	0	0	-6.500000e-01	
+5591	OS3	SLES	1	60.0959	-0.880562	2.2322	O2L	5588	0	0	0	-6.500000e-01	
+5592	OS4	SLES	1	59.4757	-1.67631	4.52144	O2L	5588	0	0	0	-6.500000e-01	
+5593	C2	SLES	1	57.2679	-0.293442	3.64593	CC32A	5589	5594	5595	5596	-1.100000e-01	
+5594	H2A	SLES	1	57.1656	-0.239842	4.76199	HCA2	5593	0	0	0	9.000000e-02	
+5595	H2B	SLES	1	57.0046	-1.32482	3.29028	HCA2	5593	0	0	0	9.000000e-02	
+5596	C1	SLES	1	56.4137	0.785828	2.94656	CC32A	5593	5597	5598	5599	-1.000000e-02	
+5597	H1B	SLES	1	56.7086	1.81251	3.28614	HCA2	5596	0	0	0	9.000000e-02	
+5598	H1A	SLES	1	56.531	0.728524	1.83653	HCA2	5596	0	0	0	9.000000e-02	
+5599	O1	SLES	1	55.0341	0.763312	3.1208	OC30A	5596	5600	0	0	-3.400000e-01	
+5600	C2	SLES	1	54.4855	-0.242648	3.95261	CC32A	5599	5601	5602	5603	-1.000000e-02	
+5601	H2A	SLES	1	54.907	-0.164001	4.9955	HCA2	5600	0	0	0	9.000000e-02	
+5602	H2B	SLES	1	54.7099	-1.26114	3.55777	HCA2	5600	0	0	0	9.000000e-02	
+5603	C1	SLES	1	53.1011	0.478817	3.76898	CC32A	5600	5604	5605	5606	-1.000000e-02	
+5604	H1B	SLES	1	53.043	0.65649	4.85096	HCA2	5603	0	0	0	9.000000e-02	
+5605	H1A	SLES	1	52.8675	-0.515444	3.24054	HCA2	5603	0	0	0	9.000000e-02	
+5606	O1	SLES	1	51.73	0.661847	3.52716	OC30A	5603	5607	0	0	-3.400000e-01	
+5607	C1	SLES	1	50.8056	-0.0556061	4.3326	CTL2	5606	5608	5609	5610	-1.800000e-01	
+5608	H11	SLES	1	50.9935	-0.0306716	5.44226	HAL2	5607	0	0	0	9.000000e-02	
+5609	H12	SLES	1	50.7777	-1.13244	4.02906	HAL2	5607	0	0	0	9.000000e-02	
+5610	C2	SLES	1	49.5252	0.688909	3.95691	CTL2	5607	5611	5612	5613	-1.800000e-01	
+5611	H21	SLES	1	49.5092	1.75006	4.30381	HAL2	5610	0	0	0	9.000000e-02	
+5612	H22	SLES	1	49.308	0.661981	2.86127	HAL2	5610	0	0	0	9.000000e-02	
+5613	C3	SLES	1	48.4807	-0.0705721	4.66997	CTL2	5610	5614	5615	5616	-1.800000e-01	
+5614	H31	SLES	1	48.7648	-0.00200562	5.75531	HAL2	5613	0	0	0	9.000000e-02	
+5615	H32	SLES	1	48.5642	-1.1202	4.27361	HAL2	5613	0	0	0	9.000000e-02	
+5616	C4	SLES	1	47.0396	0.312422	4.57193	CTL2	5613	5617	5618	5619	-1.800000e-01	
+5617	H41	SLES	1	46.8672	1.34952	4.952	HAL2	5616	0	0	0	9.000000e-02	
+5618	H42	SLES	1	46.6771	0.266707	3.51817	HAL2	5616	0	0	0	9.000000e-02	
+5619	C5	SLES	1	46.4639	-0.785032	5.47709	CTL2	5616	5620	5621	5622	-1.800000e-01	
+5620	H51	SLES	1	46.9219	-0.731426	6.50053	HAL2	5619	0	0	0	9.000000e-02	
+5621	H52	SLES	1	46.7331	-1.8004	5.08338	HAL2	5619	0	0	0	9.000000e-02	
+5622	C6	SLES	1	45.0101	-0.792326	5.67622	CTL2	5619	5623	5624	5625	-1.800000e-01	
+5623	H61	SLES	1	44.845	-0.739757	6.78656	HAL2	5622	0	0	0	9.000000e-02	
+5624	H62	SLES	1	44.6555	-1.81162	5.3654	HAL2	5622	0	0	0	9.000000e-02	
+5625	C7	SLES	1	44.2066	0.29928	4.95913	CTL2	5622	5626	5627	5628	-1.800000e-01	
+5626	H71	SLES	1	44.4582	1.33595	5.28562	HAL2	5625	0	0	0	9.000000e-02	
+5627	H72	SLES	1	44.2663	0.250531	3.84702	HAL2	5625	0	0	0	9.000000e-02	
+5628	C8	SLES	1	42.8441	-0.0712677	5.42178	CTL2	5625	5629	5630	5631	-1.800000e-01	
+5629	H81	SLES	1	42.8668	-0.0213796	6.54656	HAL2	5628	0	0	0	9.000000e-02	
+5630	H82	SLES	1	42.6716	-1.13052	5.07731	HAL2	5628	0	0	0	9.000000e-02	
+5631	C9	SLES	1	41.6587	0.716524	4.9849	CTL2	5628	5632	5633	5634	-1.800000e-01	
+5632	H91	SLES	1	41.7562	1.77424	5.31719	HAL2	5631	0	0	0	9.000000e-02	
+5633	H92	SLES	1	41.5642	0.685989	3.87614	HAL2	5631	0	0	0	9.000000e-02	
+5634	C10	SLES	1	40.5465	-0.0423176	5.70584	CTL2	5631	5635	5636	5637	-1.800000e-01	
+5635	H10	SLES	1	40.7375	-0.0391775	6.81297	HAL2	5634	0	0	0	9.000000e-02	
+5636	H10	SLES	1	40.547	-1.11881	5.3824	HAL2	5634	0	0	0	9.000000e-02	
+5637	C11	SLES	1	39.1689	0.492708	5.48524	CTL2	5634	5638	5639	5640	-1.800000e-01	
+5638	H11	SLES	1	39.1664	1.55386	5.82731	HAL2	5637	0	0	0	9.000000e-02	
+5639	H11	SLES	1	38.9749	0.468091	4.38787	HAL2	5637	0	0	0	9.000000e-02	
+5640	C12	SLES	1	38.1637	-0.360704	6.2638	CTL3	5637	5641	5642	5643	-2.700000e-01	
+5641	H12	SLES	1	37.6388	0.261463	7.01441	HAL3	5640	0	0	0	9.000000e-02	
+5642	H12	SLES	1	37.4455	-0.832578	5.56533	HAL3	5640	0	0	0	9.000000e-02	
+5643	H12	SLES	1	38.6557	-1.19245	6.82556	HAL3	5640	0	0	0	9.000000e-02	
+5644	NA	SLES	1	58.3337	16.3003	1.39237	NA	0	0	0	0	1.000000e+00	
+5645	S	SLES	1	58.0592	14.4253	3.75529	SL	5646	5647	5648	5649	1.330000e+00	
+5646	OS1	SLES	1	56.6876	14.5953	3.24629	OSL	5645	5650	0	0	-2.800000e-01	
+5647	OS2	SLES	1	58.1996	15.8531	3.93532	O2L	5645	0	0	0	-6.500000e-01	
+5648	OS3	SLES	1	58.5035	13.9227	2.47575	O2L	5645	0	0	0	-6.500000e-01	
+5649	OS4	SLES	1	57.9754	13.5533	4.89302	O2L	5645	0	0	0	-6.500000e-01	
+5650	C2	SLES	1	55.5365	14.0131	3.71256	CC32A	5646	5651	5652	5653	-1.100000e-01	
+5651	H2A	SLES	1	55.3509	14.2997	4.78135	HCA2	5650	0	0	0	9.000000e-02	
+5652	H2B	SLES	1	55.5879	12.8955	3.62326	HCA2	5650	0	0	0	9.000000e-02	
+5653	C1	SLES	1	54.4683	14.6114	2.77215	CC32A	5650	5654	5655	5656	-1.000000e-02	
+5654	H1B	SLES	1	54.4496	15.7297	2.8469	HCA2	5653	0	0	0	9.000000e-02	
+5655	H1A	SLES	1	54.6689	14.327	1.71005	HCA2	5653	0	0	0	9.000000e-02	
+5656	O1	SLES	1	53.1386	14.2456	2.95217	OC30A	5653	5657	0	0	-3.400000e-01	
+5657	C2	SLES	1	52.8316	13.3542	4.00855	CC32A	5656	5658	5659	5660	-1.000000e-02	
+5658	H2A	SLES	1	53.1468	13.7934	4.99813	HCA2	5657	0	0	0	9.000000e-02	
+5659	H2B	SLES	1	53.3502	12.3759	3.87612	HCA2	5657	0	0	0	9.000000e-02	
+5660	C1	SLES	1	51.3181	13.5939	3.65834	CC32A	5657	5661	5662	5663	-1.000000e-02	
+5661	H1B	SLES	1	51.1433	14.0002	4.66334	HCA2	5660	0	0	0	9.000000e-02	
+5662	H1A	SLES	1	51.3991	12.4781	3.39231	HCA2	5660	0	0	0	9.000000e-02	
+5663	O1	SLES	1	49.9678	13.3228	3.38443	OC30A	5660	5664	0	0	-3.400000e-01	
+5664	C1	SLES	1	49.2232	12.5882	4.34566	CTL2	5663	5665	5666	5667	-1.800000e-01	
+5665	H11	SLES	1	49.3244	12.9279	5.41414	HAL2	5664	0	0	0	9.000000e-02	
+5666	H12	SLES	1	49.5095	11.5066	4.31711	HAL2	5664	0	0	0	9.000000e-02	
+5667	C2	SLES	1	47.8158	12.8328	3.8032	CTL2	5664	5668	5669	5670	-1.800000e-01	
+5668	H21	SLES	1	47.4888	13.8978	3.87781	HAL2	5667	0	0	0	9.000000e-02	
+5669	H22	SLES	1	47.6861	12.4864	2.74892	HAL2	5667	0	0	0	9.000000e-02	
+5670	C3	SLES	1	46.9734	12.0035	4.68575	CTL2	5667	5671	5672	5673	-1.800000e-01	
+5671	H31	SLES	1	47.1566	12.4049	5.71951	HAL2	5670	0	0	0	9.000000e-02	
+5672	H32	SLES	1	47.3652	10.9564	4.56009	HAL2	5670	0	0	0	9.000000e-02	
+5673	C4	SLES	1	45.492	11.9329	4.50216	CTL2	5670	5674	5675	5676	-1.800000e-01	
+5674	H41	SLES	1	45.0193	12.9396	4.61549	HAL2	5673	0	0	0	9.000000e-02	
+5675	H42	SLES	1	45.2253	11.5383	3.49369	HAL2	5673	0	0	0	9.000000e-02	
+5676	C5	SLES	1	45.1792	10.9663	5.6523	CTL2	5673	5677	5678	5679	-1.800000e-01	
+5677	H51	SLES	1	45.5374	11.3877	6.62905	HAL2	5676	0	0	0	9.000000e-02	
+5678	H52	SLES	1	45.7398	10.0036	5.52001	HAL2	5676	0	0	0	9.000000e-02	
+5679	C6	SLES	1	43.7725	10.5998	5.85299	CTL2	5676	5680	5681	5682	-1.800000e-01	
+5680	H61	SLES	1	43.5273	10.8665	6.91675	HAL2	5679	0	0	0	9.000000e-02	
+5681	H62	SLES	1	43.73	9.47854	5.80453	HAL2	5679	0	0	0	9.000000e-02	
+5682	C7	SLES	1	42.7507	11.2195	4.89216	CTL2	5679	5683	5684	5685	-1.800000e-01	
+5683	H71	SLES	1	42.6886	12.3318	4.95195	HAL2	5682	0	0	0	9.000000e-02	
+5684	H72	SLES	1	42.8938	10.9264	3.82617	HAL2	5682	0	0	0	9.000000e-02	
+5685	C8	SLES	1	41.5135	10.6034	5.43743	CTL2	5682	5686	5687	5688	-1.800000e-01	
+5686	H81	SLES	1	41.4482	10.9237	6.51508	HAL2	5685	0	0	0	9.000000e-02	
+5687	H82	SLES	1	41.6588	9.48803	5.36547	HAL2	5685	0	0	0	9.000000e-02	
+5688	C9	SLES	1	40.1894	10.9003	4.82462	CTL2	5685	5689	5690	5691	-1.800000e-01	
+5689	H91	SLES	1	39.9733	11.9904	4.88545	HAL2	5688	0	0	0	9.000000e-02	
+5690	H92	SLES	1	40.1794	10.5818	3.75801	HAL2	5688	0	0	0	9.000000e-02	
+5691	C10	SLES	1	39.2813	10.0546	5.71491	CTL2	5688	5692	5693	5694	-1.800000e-01	
+5692	H10	SLES	1	39.3916	10.3743	6.78631	HAL2	5691	0	0	0	9.000000e-02	
+5693	H10	SLES	1	39.596	8.97657	5.66689	HAL2	5691	0	0	0	9.000000e-02	
+5694	C11	SLES	1	37.8276	10.114	5.37481	CTL2	5691	5695	5696	5697	-1.800000e-01	
+5695	H11	SLES	1	37.5138	11.1816	5.44469	HAL2	5694	0	0	0	9.000000e-02	
+5696	H11	SLES	1	37.7196	9.77584	4.3182	HAL2	5694	0	0	0	9.000000e-02	
+5697	C12	SLES	1	37.0442	9.22398	6.34384	CTL3	5694	5698	5699	5700	-2.700000e-01	
+5698	H12	SLES	1	36.3218	9.83415	6.92	HAL3	5697	0	0	0	9.000000e-02	
+5699	H12	SLES	1	36.5287	8.41788	5.7862	HAL3	5697	0	0	0	9.000000e-02	
+5700	H12	SLES	1	37.7063	8.72172	7.09132	HAL3	5697	0	0	0	9.000000e-02	
+5701	NA	SLES	1	52.6303	29.8897	1.12698	NA	0	0	0	0	1.000000e+00	
+5702	S	SLES	1	52.5767	28.5661	3.85085	SL	5703	5704	5705	5706	1.330000e+00	
+5703	OS1	SLES	1	51.2822	28.2225	3.23811	OSL	5702	5707	0	0	-2.800000e-01	
+5704	OS2	SLES	1	52.3098	29.9781	3.69096	O2L	5702	0	0	0	-6.500000e-01	
+5705	OS3	SLES	1	53.2917	27.9502	2.75687	O2L	5702	0	0	0	-6.500000e-01	
+5706	OS4	SLES	1	52.589	27.9714	5.15777	O2L	5702	0	0	0	-6.500000e-01	
+5707	C2	SLES	1	50.279	27.4487	3.76355	CC32A	5703	5708	5709	5710	-1.100000e-01	
+5708	H2A	SLES	1	49.8946	27.892	4.71995	HCA2	5707	0	0	0	9.000000e-02	
+5709	H2B	SLES	1	50.6358	26.4008	3.94798	HCA2	5707	0	0	0	9.000000e-02	
+5710	C1	SLES	1	49.2136	27.4998	2.64739	CC32A	5707	5711	5712	5713	-1.000000e-02	
+5711	H1B	SLES	1	48.8896	28.5546	2.45059	HCA2	5710	0	0	0	9.000000e-02	
+5712	H1A	SLES	1	49.611	27.0643	1.69782	HCA2	5710	0	0	0	9.000000e-02	
+5713	O1	SLES	1	48.0172	26.8155	2.83328	OC30A	5710	5714	0	0	-3.400000e-01	
+5714	C2	SLES	1	47.8311	26.1213	4.05321	CC32A	5713	5715	5716	5717	-1.000000e-02	
+5715	H2A	SLES	1	47.8948	26.8336	4.92499	HCA2	5714	0	0	0	9.000000e-02	
+5716	H2B	SLES	1	48.6031	25.3281	4.18925	HCA2	5714	0	0	0	9.000000e-02	
+5717	C1	SLES	1	46.363	25.8362	3.56948	CC32A	5714	5718	5719	5720	-1.000000e-02	
+5718	H1B	SLES	1	45.9649	26.3806	4.43598	HCA2	5717	0	0	0	9.000000e-02	
+5719	H1A	SLES	1	46.7693	24.7605	3.58392	HCA2	5717	0	0	0	9.000000e-02	
+5720	O1	SLES	1	45.1772	25.1371	3.29159	OC30A	5717	5721	0	0	-3.400000e-01	
+5721	C1	SLES	1	44.5427	24.4435	4.35657	CTL2	5720	5722	5723	5724	-1.800000e-01	
+5722	H11	SLES	1	44.4185	25.0185	5.3164	HAL2	5721	0	0	0	9.000000e-02	
+5723	H12	SLES	1	45.1071	23.5096	4.60471	HAL2	5721	0	0	0	9.000000e-02	
+5724	C2	SLES	1	43.1981	24.1522	3.69145	CTL2	5721	5725	5726	5727	-1.800000e-01	
+5725	H21	SLES	1	42.5935	25.0689	3.48959	HAL2	5724	0	0	0	9.000000e-02	
+5726	H22	SLES	1	43.2951	23.5658	2.74537	HAL2	5724	0	0	0	9.000000e-02	
+5727	C3	SLES	1	42.5048	23.3253	4.69728	CTL2	5724	5728	5729	5730	-1.800000e-01	
+5728	H31	SLES	1	42.4469	23.974	5.61337	HAL2	5727	0	0	0	9.000000e-02	
+5729	H32	SLES	1	43.173	22.433	4.84912	HAL2	5727	0	0	0	9.000000e-02	
+5730	C4	SLES	1	41.1294	22.7953	4.4513	CTL2	5727	5731	5732	5733	-1.800000e-01	
+5731	H41	SLES	1	40.3961	23.6241	4.29257	HAL2	5730	0	0	0	9.000000e-02	
+5732	H42	SLES	1	41.1025	22.1345	3.5533	HAL2	5730	0	0	0	9.000000e-02	
+5733	C5	SLES	1	40.9463	22.0492	5.7798	CTL2	5730	5734	5735	5736	-1.800000e-01	
+5734	H51	SLES	1	41.0574	22.7546	6.64587	HAL2	5733	0	0	0	9.000000e-02	
+5735	H52	SLES	1	41.7542	21.2827	5.91463	HAL2	5733	0	0	0	9.000000e-02	
+5736	C6	SLES	1	39.6739	21.3467	5.98148	CTL2	5733	5737	5738	5739	-1.800000e-01	
+5737	H61	SLES	1	39.2383	21.7531	6.93435	HAL2	5736	0	0	0	9.000000e-02	
+5738	H62	SLES	1	39.9369	20.2771	6.20097	HAL2	5736	0	0	0	9.000000e-02	
+5739	C7	SLES	1	38.6496	21.4266	4.84305	CTL2	5736	5740	5741	5742	-1.800000e-01	
+5740	H71	SLES	1	38.2876	22.4603	4.63067	HAL2	5739	0	0	0	9.000000e-02	
+5741	H72	SLES	1	38.9948	20.9658	3.88849	HAL2	5739	0	0	0	9.000000e-02	
+5742	C8	SLES	1	37.5634	20.6134	5.44824	CTL2	5739	5743	5744	5745	-1.800000e-01	
+5743	H81	SLES	1	37.2841	21.1244	6.41207	HAL2	5742	0	0	0	9.000000e-02	
+5744	H82	SLES	1	38.0074	19.5981	5.65435	HAL2	5742	0	0	0	9.000000e-02	
+5745	C9	SLES	1	36.2934	20.3797	4.70718	CTL2	5742	5746	5747	5748	-1.800000e-01	
+5746	H91	SLES	1	35.7897	21.3487	4.4923	HAL2	5745	0	0	0	9.000000e-02	
+5747	H92	SLES	1	36.4989	19.8511	3.74933	HAL2	5745	0	0	0	9.000000e-02	
+5748	C10	SLES	1	35.5406	19.5202	5.72071	CTL2	5745	5749	5750	5751	-1.800000e-01	
+5749	H10	SLES	1	35.4301	20.0798	6.68868	HAL2	5748	0	0	0	9.000000e-02	
+5750	H10	SLES	1	36.1338	18.5936	5.95076	HAL2	5748	0	0	0	9.000000e-02	
+5751	C11	SLES	1	34.1763	19.0861	5.29344	CTL2	5748	5752	5753	5754	-1.800000e-01	
+5752	H11	SLES	1	33.5841	20.008	5.08712	HAL2	5751	0	0	0	9.000000e-02	
+5753	H11	SLES	1	34.2921	18.5131	4.34437	HAL2	5751	0	0	0	9.000000e-02	
+5754	C12	SLES	1	33.545	18.2378	6.40105	CTL3	5751	5755	5756	5757	-2.700000e-01	
+5755	H12	SLES	1	32.6216	18.7239	6.77163	HAL3	5754	0	0	0	9.000000e-02	
+5756	H12	SLES	1	33.3343	17.2179	6.02438	HAL3	5754	0	0	0	9.000000e-02	
+5757	H12	SLES	1	34.2201	18.1187	7.2839	HAL3	5754	0	0	0	9.000000e-02	
+5758	NA	SLES	1	43.869	41.6643	0.979275	NA	0	0	0	0	1.000000e+00	
+5759	S	SLES	1	43.6964	40.8862	3.90143	SL	5760	5761	5762	5763	1.330000e+00	
+5760	OS1	SLES	1	42.6619	40.0782	3.23336	OSL	5759	5764	0	0	-2.800000e-01	
+5761	OS2	SLES	1	43.1011	42.1079	3.40786	O2L	5759	0	0	0	-6.500000e-01	
+5762	OS3	SLES	1	44.7244	40.3215	3.05789	O2L	5759	0	0	0	-6.500000e-01	
+5763	OS4	SLES	1	43.6391	40.5619	5.29906	O2L	5759	0	0	0	-6.500000e-01	
+5764	C2	SLES	1	41.8212	39.1519	3.7957	CC32A	5760	5765	5766	5767	-1.100000e-01	
+5765	H2A	SLES	1	41.1759	39.626	4.58163	HCA2	5764	0	0	0	9.000000e-02	
+5766	H2B	SLES	1	42.4024	38.3029	4.24402	HCA2	5764	0	0	0	9.000000e-02	
+5767	C1	SLES	1	40.9876	38.6925	2.58012	CC32A	5764	5768	5769	5770	-1.000000e-02	
+5768	H1B	SLES	1	40.4378	39.5552	2.12209	HCA2	5767	0	0	0	9.000000e-02	
+5769	H1A	SLES	1	41.6419	38.2306	1.80059	HCA2	5767	0	0	0	9.000000e-02	
+5770	O1	SLES	1	39.9982	37.734	2.7716	OC30A	5767	5771	0	0	-3.400000e-01	
+5771	C2	SLES	1	39.7935	37.243	4.08379	CC32A	5770	5772	5773	5774	-1.000000e-02	
+5772	H2A	SLES	1	39.518	38.0856	4.78067	HCA2	5771	0	0	0	9.000000e-02	
+5773	H2B	SLES	1	40.7107	36.7457	4.47751	HCA2	5771	0	0	0	9.000000e-02	
+5774	C1	SLES	1	38.5566	36.4623	3.50799	CC32A	5771	5775	5776	5777	-1.000000e-02	
+5775	H1B	SLES	1	37.8874	37.0118	4.18317	HCA2	5774	0	0	0	9.000000e-02	
+5776	H1A	SLES	1	39.2213	35.5716	3.80332	HCA2	5774	0	0	0	9.000000e-02	
+5777	O1	SLES	1	37.6609	35.411	3.25446	OC30A	5774	5778	0	0	-3.400000e-01	
+5778	C1	SLES	1	37.0566	34.7627	4.36467	CTL2	5777	5779	5780	5781	-1.800000e-01	
+5779	H11	SLES	1	36.6235	35.4371	5.15519	HAL2	5778	0	0	0	9.000000e-02	
+5780	H12	SLES	1	37.7944	34.0926	4.87381	HAL2	5778	0	0	0	9.000000e-02	
+5781	C2	SLES	1	35.97	33.9801	3.62868	CTL2	5778	5782	5783	5784	-1.800000e-01	
+5782	H21	SLES	1	35.1907	34.6304	3.16353	HAL2	5781	0	0	0	9.000000e-02	
+5783	H22	SLES	1	36.3779	33.2895	2.85083	HAL2	5781	0	0	0	9.000000e-02	
+5784	C3	SLES	1	35.3549	33.1789	4.70386	CTL2	5781	5785	5786	5787	-1.800000e-01	
+5785	H31	SLES	1	34.973	33.9341	5.44355	HAL2	5784	0	0	0	9.000000e-02	
+5786	H32	SLES	1	36.1969	32.5611	5.12254	HAL2	5784	0	0	0	9.000000e-02	
+5787	C4	SLES	1	34.2294	32.237	4.42255	CTL2	5784	5788	5789	5790	-1.800000e-01	
+5788	H41	SLES	1	33.3435	32.7749	4.00354	HAL2	5787	0	0	0	9.000000e-02	
+5789	H42	SLES	1	34.5309	31.4489	3.69326	HAL2	5787	0	0	0	9.000000e-02	
+5790	C5	SLES	1	34.0224	31.7173	5.85158	CTL2	5787	5791	5792	5793	-1.800000e-01	
+5791	H51	SLES	1	33.7948	32.5662	6.54992	HAL2	5790	0	0	0	9.000000e-02	
+5792	H52	SLES	1	34.967	31.2554	6.24245	HAL2	5790	0	0	0	9.000000e-02	
+5793	C6	SLES	1	32.9629	30.7223	6.05361	CTL2	5790	5794	5795	5796	-1.800000e-01	
+5794	H61	SLES	1	32.2793	31.1465	6.83825	HAL2	5793	0	0	0	9.000000e-02	
+5795	H62	SLES	1	33.4547	29.832	6.52982	HAL2	5793	0	0	0	9.000000e-02	
+5796	C7	SLES	1	32.1647	30.2982	4.81488	CTL2	5793	5797	5798	5799	-1.800000e-01	
+5797	H71	SLES	1	31.587	31.1272	4.34199	HAL2	5796	0	0	0	9.000000e-02	
+5798	H72	SLES	1	32.777	29.7963	4.03004	HAL2	5796	0	0	0	9.000000e-02	
+5799	C8	SLES	1	31.2417	29.3247	5.45354	CTL2	5796	5800	5801	5802	-1.800000e-01	
+5800	H81	SLES	1	30.6773	29.8945	6.24401	HAL2	5799	0	0	0	9.000000e-02	
+5801	H82	SLES	1	31.8935	28.5356	5.92581	HAL2	5799	0	0	0	9.000000e-02	
+5802	C9	SLES	1	30.2237	28.6045	4.63997	CTL2	5799	5803	5804	5805	-1.800000e-01	
+5803	H91	SLES	1	29.5289	29.331	4.16244	HAL2	5802	0	0	0	9.000000e-02	
+5804	H92	SLES	1	30.7217	27.9977	3.85063	HAL2	5802	0	0	0	9.000000e-02	
+5805	C10	SLES	1	29.5595	27.7567	5.72287	CTL2	5802	5806	5807	5808	-1.800000e-01	
+5806	H10	SLES	1	29.1419	28.422	6.52622	HAL2	5805	0	0	0	9.000000e-02	
+5807	H10	SLES	1	30.3256	27.0987	6.21619	HAL2	5805	0	0	0	9.000000e-02	
+5808	C11	SLES	1	28.4505	26.8761	5.24624	CTL2	5805	5809	5810	5811	-1.800000e-01	
+5809	H11	SLES	1	27.6825	27.5342	4.77707	HAL2	5808	0	0	0	9.000000e-02	
+5810	H11	SLES	1	28.8733	26.2031	4.46474	HAL2	5808	0	0	0	9.000000e-02	
+5811	C12	SLES	1	27.8824	26.0909	6.43184	CTL3	5808	5812	5813	5814	-2.700000e-01	
+5812	H12	SLES	1	26.8147	26.3449	6.57863	HAL3	5811	0	0	0	9.000000e-02	
+5813	H12	SLES	1	28.0137	25.004	6.2649	HAL3	5811	0	0	0	9.000000e-02	
+5814	H12	SLES	1	28.4032	26.3315	7.39118	HAL3	5811	0	0	0	9.000000e-02	
+5815	NA	SLES	1	32.5649	50.9855	0.958539	NA	0	0	0	0	1.000000e+00	
+5816	S	SLES	1	31.9906	50.5736	3.90385	SL	5817	5818	5819	5820	1.330000e+00	
+5817	OS1	SLES	1	31.3674	49.4204	3.23235	OSL	5816	5821	0	0	-2.800000e-01	
+5818	OS2	SLES	1	31.2147	51.4948	3.10382	O2L	5816	0	0	0	-6.500000e-01	
+5819	OS3	SLES	1	33.284	50.2292	3.3599	O2L	5816	0	0	0	-6.500000e-01	
+5820	OS4	SLES	1	31.7273	50.4294	5.30802	O2L	5816	0	0	0	-6.500000e-01	
+5821	C2	SLES	1	30.6988	48.3697	3.80698	CC32A	5817	5822	5823	5824	-1.100000e-01	
+5822	H2A	SLES	1	29.8017	48.7323	4.3751	HCA2	5821	0	0	0	9.000000e-02	
+5823	H2B	SLES	1	31.3736	47.792	4.4928	HCA2	5821	0	0	0	9.000000e-02	
+5824	C1	SLES	1	30.289	47.535	2.57456	CC32A	5821	5825	5826	5827	-1.000000e-02	
+5825	H1B	SLES	1	29.6422	48.1337	1.88205	HCA2	5824	0	0	0	9.000000e-02	
+5826	H1A	SLES	1	31.19	47.1874	2.01192	HCA2	5824	0	0	0	9.000000e-02	
+5827	O1	SLES	1	29.5667	46.3628	2.77101	OC30A	5824	5828	0	0	-3.400000e-01	
+5828	C2	SLES	1	29.226	46.0066	4.09835	CC32A	5827	5829	5830	5831	-1.000000e-02	
+5829	H2A	SLES	1	28.5999	46.8147	4.57425	HCA2	5828	0	0	0	9.000000e-02	
+5830	H2B	SLES	1	30.1371	45.8531	4.72276	HCA2	5828	0	0	0	9.000000e-02	
+5831	C1	SLES	1	28.3855	44.8321	3.47772	CC32A	5828	5832	5833	5834	-1.000000e-02	
+5832	H1B	SLES	1	27.4696	45.2449	3.9208	HCA2	5831	0	0	0	9.000000e-02	
+5833	H1A	SLES	1	29.1821	44.2195	4.03672	HCA2	5831	0	0	0	9.000000e-02	
+5834	O1	SLES	1	27.8693	43.542	3.27538	OC30A	5831	5835	0	0	-3.400000e-01	
+5835	C1	SLES	1	27.2357	42.8943	4.36944	CTL2	5834	5836	5837	5838	-1.800000e-01	
+5836	H11	SLES	1	26.4854	43.5091	4.94064	HAL2	5835	0	0	0	9.000000e-02	
+5837	H12	SLES	1	27.9986	42.5395	5.10749	HAL2	5835	0	0	0	9.000000e-02	
+5838	C2	SLES	1	26.571	41.7411	3.61883	CTL2	5835	5839	5840	5841	-1.800000e-01	
+5839	H21	SLES	1	25.7649	42.0707	2.92012	HAL2	5838	0	0	0	9.000000e-02	
+5840	H22	SLES	1	27.2992	41.1052	3.05869	HAL2	5838	0	0	0	9.000000e-02	
+5841	C3	SLES	1	25.9745	40.9408	4.70506	CTL2	5838	5842	5843	5844	-1.800000e-01	
+5842	H31	SLES	1	25.262	41.6407	5.22074	HAL2	5841	0	0	0	9.000000e-02	
+5843	H32	SLES	1	26.8409	40.6543	5.36317	HAL2	5841	0	0	0	9.000000e-02	
+5844	C4	SLES	1	25.2191	39.6839	4.41771	CTL2	5841	5845	5846	5847	-1.800000e-01	
+5845	H41	SLES	1	24.3322	39.8818	3.76656	HAL2	5844	0	0	0	9.000000e-02	
+5846	H42	SLES	1	25.8622	38.9308	3.90478	HAL2	5844	0	0	0	9.000000e-02	
+5847	C5	SLES	1	24.8591	39.3148	5.86314	CTL2	5844	5848	5849	5850	-1.800000e-01	
+5848	H51	SLES	1	24.2762	40.143	6.34723	HAL2	5847	0	0	0	9.000000e-02	
+5849	H52	SLES	1	25.7873	39.2025	6.48287	HAL2	5847	0	0	0	9.000000e-02	
+5850	C6	SLES	1	24.0781	38.089	6.06485	CTL2	5847	5851	5852	5853	-1.800000e-01	
+5851	H61	SLES	1	23.1583	38.3929	6.63449	HAL2	5850	0	0	0	9.000000e-02	
+5852	H62	SLES	1	24.6736	37.4496	6.7704	HAL2	5850	0	0	0	9.000000e-02	
+5853	C7	SLES	1	23.6973	37.295	4.80942	CTL2	5850	5854	5855	5856	-1.800000e-01	
+5854	H71	SLES	1	23.0361	37.8517	4.10403	HAL2	5853	0	0	0	9.000000e-02	
+5855	H72	SLES	1	24.5702	36.8967	4.24195	HAL2	5853	0	0	0	9.000000e-02	
+5856	C8	SLES	1	22.9474	36.1855	5.453	CTL2	5853	5857	5858	5859	-1.800000e-01	
+5857	H81	SLES	1	22.1007	36.6629	6.02146	HAL2	5856	0	0	0	9.000000e-02	
+5858	H82	SLES	1	23.6681	35.6882	6.16277	HAL2	5856	0	0	0	9.000000e-02	
+5859	C9	SLES	1	22.3475	35.1015	4.6272	CTL2	5856	5860	5861	5862	-1.800000e-01	
+5860	H91	SLES	1	21.6037	35.5264	3.9166	HAL2	5859	0	0	0	9.000000e-02	
+5861	H92	SLES	1	23.141	34.5698	4.05556	HAL2	5859	0	0	0	9.000000e-02	
+5862	C10	SLES	1	21.7151	34.2438	5.72124	CTL2	5859	5863	5864	5865	-1.800000e-01	
+5863	H10	SLES	1	20.9791	34.8561	6.30913	HAL2	5862	0	0	0	9.000000e-02	
+5864	H10	SLES	1	22.5049	33.9066	6.44649	HAL2	5862	0	0	0	9.000000e-02	
+5865	C11	SLES	1	21.0004	33.0246	5.23617	CTL2	5862	5866	5867	5868	-1.800000e-01	
+5866	H11	SLES	1	20.2037	33.3643	4.53402	HAL2	5865	0	0	0	9.000000e-02	
+5867	H11	SLES	1	21.7388	32.4092	4.67176	HAL2	5865	0	0	0	9.000000e-02	
+5868	C12	SLES	1	20.4207	32.2674	6.43427	CTL3	5865	5869	5870	5871	-2.700000e-01	
+5869	H12	SLES	1	19.3176	32.216	6.35312	HAL3	5868	0	0	0	9.000000e-02	
+5870	H12	SLES	1	20.8632	31.2538	6.49264	HAL3	5868	0	0	0	9.000000e-02	
+5871	H12	SLES	1	20.6467	32.7706	7.40643	HAL3	5868	0	0	0	9.000000e-02	
+5872	NA	SLES	1	19.3483	57.3392	1.06607	NA	0	0	0	0	1.000000e+00	
+5873	S	SLES	1	18.2257	56.9935	3.85795	SL	5874	5875	5876	5877	1.330000e+00	
+5874	OS1	SLES	1	18.106	55.6642	3.23513	OSL	5873	5878	0	0	-2.800000e-01	
+5875	OS2	SLES	1	17.4453	57.5918	2.79793	O2L	5873	0	0	0	-6.500000e-01	
+5876	OS3	SLES	1	19.6545	56.9978	3.64392	O2L	5873	0	0	0	-6.500000e-01	
+5877	OS4	SLES	1	17.6866	56.8814	5.18407	O2L	5873	0	0	0	-6.500000e-01	
+5878	C2	SLES	1	17.6229	54.5099	3.7967	CC32A	5874	5879	5880	5881	-1.100000e-01	
+5879	H2A	SLES	1	16.5542	54.6389	4.11333	HCA2	5878	0	0	0	9.000000e-02	
+5880	H2B	SLES	1	18.245	54.2022	4.67867	HCA2	5878	0	0	0	9.000000e-02	
+5881	C1	SLES	1	17.7508	53.5057	2.63107	CC32A	5878	5882	5883	5884	-1.000000e-02	
+5882	H1B	SLES	1	17.151	53.841	1.74556	HCA2	5881	0	0	0	9.000000e-02	
+5883	H1A	SLES	1	18.8179	53.3926	2.31853	HCA2	5881	0	0	0	9.000000e-02	
+5884	O1	SLES	1	17.3388	52.1926	2.83155	OC30A	5881	5885	0	0	-3.400000e-01	
+5885	C2	SLES	1	16.8013	51.8503	4.09598	CC32A	5884	5886	5887	5888	-1.000000e-02	
+5886	H2A	SLES	1	15.8901	52.476	4.31868	HCA2	5885	0	0	0	9.000000e-02	
+5887	H2B	SLES	1	17.5467	52.0113	4.90961	HCA2	5885	0	0	0	9.000000e-02	
+5888	C1	SLES	1	16.472	50.4418	3.48059	CC32A	5885	5889	5890	5891	-1.000000e-02	
+5889	H1B	SLES	1	15.4019	50.6042	3.66535	HCA2	5888	0	0	0	9.000000e-02	
+5890	H1A	SLES	1	17.2471	50.1267	4.26947	HCA2	5888	0	0	0	9.000000e-02	
+5891	O1	SLES	1	16.3779	49.0465	3.35304	OC30A	5888	5892	0	0	-3.400000e-01	
+5892	C1	SLES	1	15.6986	48.3247	4.37057	CTL2	5891	5893	5894	5895	-1.800000e-01	
+5893	H11	SLES	1	14.6997	48.7369	4.68623	HAL2	5892	0	0	0	9.000000e-02	
+5894	H12	SLES	1	16.3317	48.259	5.29107	HAL2	5892	0	0	0	9.000000e-02	
+5895	C2	SLES	1	15.5587	46.9778	3.66253	CTL2	5892	5896	5897	5898	-1.800000e-01	
+5896	H21	SLES	1	14.8824	47.0098	2.77467	HAL2	5895	0	0	0	9.000000e-02	
+5897	H22	SLES	1	16.5397	46.5398	3.35588	HAL2	5895	0	0	0	9.000000e-02	
+5898	C3	SLES	1	14.9562	46.1203	4.7008	CTL2	5895	5899	5900	5901	-1.800000e-01	
+5899	H31	SLES	1	13.9833	46.6206	4.95892	HAL2	5898	0	0	0	9.000000e-02	
+5900	H32	SLES	1	15.687	46.1439	5.5559	HAL2	5898	0	0	0	9.000000e-02	
+5901	C4	SLES	1	14.6496	44.6817	4.43708	CTL2	5898	5902	5903	5904	-1.800000e-01	
+5902	H41	SLES	1	13.9214	44.5681	3.59652	HAL2	5901	0	0	0	9.000000e-02	
+5903	H42	SLES	1	15.571	44.1108	4.17456	HAL2	5901	0	0	0	9.000000e-02	
+5904	C5	SLES	1	14.0697	44.3302	5.81373	CTL2	5901	5905	5906	5907	-1.800000e-01	
+5905	H51	SLES	1	13.1916	44.9881	6.05055	HAL2	5904	0	0	0	9.000000e-02	
+5906	H52	SLES	1	14.8214	44.5351	6.62078	HAL2	5904	0	0	0	9.000000e-02	
+5907	C6	SLES	1	13.6157	42.9493	6.01449	CTL2	5904	5908	5909	5910	-1.800000e-01	
+5908	H61	SLES	1	12.5409	43.0157	6.33587	HAL2	5907	0	0	0	9.000000e-02	
+5909	H62	SLES	1	14.1753	42.5612	6.90761	HAL2	5907	0	0	0	9.000000e-02	
+5910	C7	SLES	1	13.7654	41.9906	4.82701	CTL2	5907	5911	5912	5913	-1.800000e-01	
+5911	H71	SLES	1	13.1663	42.2807	3.93175	HAL2	5910	0	0	0	9.000000e-02	
+5912	H72	SLES	1	14.8208	41.8206	4.51089	HAL2	5910	0	0	0	9.000000e-02	
+5913	C8	SLES	1	13.2056	40.7617	5.44665	CTL2	5910	5914	5915	5916	-1.800000e-01	
+5914	H81	SLES	1	12.1536	41.0148	5.7584	HAL2	5913	0	0	0	9.000000e-02	
+5915	H82	SLES	1	13.8437	40.5457	6.35037	HAL2	5913	0	0	0	9.000000e-02	
+5916	C9	SLES	1	13.1257	39.4941	4.66968	CTL2	5913	5917	5918	5919	-1.800000e-01	
+5917	H91	SLES	1	12.4854	39.6341	3.77022	HAL2	5916	0	0	0	9.000000e-02	
+5918	H92	SLES	1	14.1431	39.1736	4.35124	HAL2	5916	0	0	0	9.000000e-02	
+5919	C10	SLES	1	12.503	38.572	5.71593	CTL2	5916	5920	5921	5922	-1.800000e-01	
+5920	H10	SLES	1	11.5143	38.9872	6.05105	HAL2	5919	0	0	0	9.000000e-02	
+5921	H10	SLES	1	13.1598	38.5301	6.62718	HAL2	5919	0	0	0	9.000000e-02	
+5922	C11	SLES	1	12.2712	37.1669	5.26386	CTL2	5919	5923	5924	5925	-1.800000e-01	
+5923	H11	SLES	1	11.6019	37.211	4.37324	HAL2	5922	0	0	0	9.000000e-02	
+5924	H11	SLES	1	13.2574	36.7512	4.9524	HAL2	5922	0	0	0	9.000000e-02	
+5925	C12	SLES	1	11.6467	36.3635	6.4082	CTL3	5922	5926	5927	5928	-2.700000e-01	
+5926	H12	SLES	1	10.6478	35.9908	6.10927	HAL3	5925	0	0	0	9.000000e-02	
+5927	H12	SLES	1	12.3146	35.5274	6.6933	HAL3	5925	0	0	0	9.000000e-02	
+5928	H12	SLES	1	11.4959	36.9794	7.32869	HAL3	5925	0	0	0	9.000000e-02	
+5929	NA	SLES	1	4.94539	60.3505	1.29512	NA	0	0	0	0	1.000000e+00	
+5930	S	SLES	1	3.30641	59.7343	3.76663	SL	5931	5932	5933	5934	1.330000e+00	
+5931	OS1	SLES	1	3.7079	58.4182	3.24152	OSL	5930	5935	0	0	-2.800000e-01	
+5932	OS2	SLES	1	2.67937	60.0762	2.50942	O2L	5930	0	0	0	-6.500000e-01	
+5933	OS3	SLES	1	4.68771	60.1388	3.89211	O2L	5930	0	0	0	-6.500000e-01	
+5934	OS4	SLES	1	2.50826	59.49	4.93502	O2L	5930	0	0	0	-6.500000e-01	
+5935	C2	SLES	1	3.43217	57.181	3.76549	CC32A	5931	5936	5937	5938	-1.100000e-01	
+5936	H2A	SLES	1	2.32471	57.0071	3.81277	HCA2	5935	0	0	0	9.000000e-02	
+5937	H2B	SLES	1	3.87713	57.0712	4.78996	HCA2	5935	0	0	0	9.000000e-02	
+5938	C1	SLES	1	4.10997	56.2402	2.74609	CC32A	5935	5939	5940	5941	-1.000000e-02	
+5939	H1B	SLES	1	3.67918	56.3828	1.72118	HCA2	5938	0	0	0	9.000000e-02	
+5940	H1A	SLES	1	5.21067	56.429	2.70114	HCA2	5938	0	0	0	9.000000e-02	
+5941	O1	SLES	1	4.03229	54.8666	2.94941	OC30A	5938	5942	0	0	-3.400000e-01	
+5942	C2	SLES	1	3.31321	54.4012	4.07685	CC32A	5941	5943	5944	5945	-1.000000e-02	
+5943	H2A	SLES	1	2.24105	54.7473	4.03004	HCA2	5942	0	0	0	9.000000e-02	
+5944	H2B	SLES	1	3.76298	54.7751	5.02632	HCA2	5942	0	0	0	9.000000e-02	
+5945	C1	SLES	1	3.53928	52.9501	3.51641	CC32A	5942	5946	5947	5948	-1.000000e-02	
+5946	H1B	SLES	1	2.45393	52.8064	3.43287	HCA2	5945	0	0	0	9.000000e-02	
+5947	H1A	SLES	1	4.15154	52.8752	4.48693	HCA2	5945	0	0	0	9.000000e-02	
+5948	O1	SLES	1	3.86051	51.5835	3.48255	OC30A	5945	5949	0	0	-3.400000e-01	
+5949	C1	SLES	1	3.17286	50.7111	4.36801	CTL2	5948	5950	5951	5952	-1.800000e-01	
+5950	H11	SLES	1	2.054	50.8287	4.40794	HAL2	5949	0	0	0	9.000000e-02	
+5951	H12	SLES	1	3.55313	50.8371	5.413	HAL2	5949	0	0	0	9.000000e-02	
+5952	C2	SLES	1	3.58135	49.3714	3.75703	CTL2	5949	5953	5954	5955	-1.800000e-01	
+5953	H21	SLES	1	3.16205	49.2013	2.73629	HAL2	5952	0	0	0	9.000000e-02	
+5954	H22	SLES	1	4.6884	49.2242	3.72373	HAL2	5952	0	0	0	9.000000e-02	
+5955	C3	SLES	1	2.99681	48.3908	4.69137	CTL2	5952	5956	5957	5958	-1.800000e-01	
+5956	H31	SLES	1	1.89249	48.5996	4.67454	HAL2	5955	0	0	0	9.000000e-02	
+5957	H32	SLES	1	3.45991	48.6292	5.68861	HAL2	5955	0	0	0	9.000000e-02	
+5958	C4	SLES	1	3.16556	46.9213	4.47946	CTL2	5955	5959	5960	5961	-1.800000e-01	
+5959	H41	SLES	1	2.72561	46.5974	3.5041	HAL2	5958	0	0	0	9.000000e-02	
+5960	H42	SLES	1	4.24218	46.6302	4.48566	HAL2	5958	0	0	0	9.000000e-02	
+5961	C5	SLES	1	2.38181	46.4362	5.70648	CTL2	5958	5962	5963	5964	-1.800000e-01	
+5962	H51	SLES	1	1.32829	46.8227	5.6785	HAL2	5961	0	0	0	9.000000e-02	
+5963	H52	SLES	1	2.82718	46.8539	6.64752	HAL2	5961	0	0	0	9.000000e-02	
+5964	C6	SLES	1	2.28334	44.9857	5.90571	CTL2	5961	5965	5966	5967	-1.800000e-01	
+5965	H61	SLES	1	1.18593	44.7502	5.96116	HAL2	5964	0	0	0	9.000000e-02	
+5966	H62	SLES	1	2.68906	44.7814	6.93282	HAL2	5964	0	0	0	9.000000e-02	
+5967	C7	SLES	1	2.97445	44.0946	4.86656	CTL2	5964	5968	5969	5970	-1.800000e-01	
+5968	H71	SLES	1	2.55892	44.1939	3.83598	HAL2	5967	0	0	0	9.000000e-02	
+5969	H72	SLES	1	4.08054	44.2254	4.81997	HAL2	5967	0	0	0	9.000000e-02	
+5970	C8	SLES	1	2.63324	42.7649	5.43489	CTL2	5967	5971	5972	5973	-1.800000e-01	
+5971	H81	SLES	1	1.50883	42.7148	5.47136	HAL2	5970	0	0	0	9.000000e-02	
+5972	H82	SLES	1	3.06285	42.7479	6.4768	HAL2	5970	0	0	0	9.000000e-02	
+5973	C9	SLES	1	3.09307	41.5174	4.76475	CTL2	5970	5974	5975	5976	-1.800000e-01	
+5974	H91	SLES	1	2.68081	41.461	3.73249	HAL2	5973	0	0	0	9.000000e-02	
+5975	H92	SLES	1	4.20506	41.4931	4.71909	HAL2	5973	0	0	0	9.000000e-02	
+5976	C10	SLES	1	2.50526	40.4692	5.70728	CTL2	5973	5977	5978	5979	-1.800000e-01	
+5977	H10	SLES	1	1.39024	40.5928	5.7682	HAL2	5976	0	0	0	9.000000e-02	
+5978	H10	SLES	1	2.90336	40.6245	6.74693	HAL2	5976	0	0	0	9.000000e-02	
+5979	C11	SLES	1	2.78087	39.0506	5.32758	CTL2	5976	5980	5981	5982	-1.800000e-01	
+5980	H11	SLES	1	2.36546	38.8941	4.30484	HAL2	5979	0	0	0	9.000000e-02	
+5981	H11	SLES	1	3.88789	38.9262	5.28905	HAL2	5979	0	0	0	9.000000e-02	
+5982	C12	SLES	1	2.13512	38.1169	6.35525	CTL3	5979	5983	5984	5985	-2.700000e-01	
+5983	H12	SLES	1	1.37989	37.4744	5.86241	HAL3	5982	0	0	0	9.000000e-02	
+5984	H12	SLES	1	2.91264	37.5063	6.85427	HAL3	5982	0	0	0	9.000000e-02	
+5985	H12	SLES	1	1.60145	38.6759	7.16284	HAL3	5982	0	0	0	9.000000e-02	
+5986	NA	SLES	1	-9.84214	59.8012	1.63129	NA	0	0	0	0	1.000000e+00	
+5987	S	SLES	1	-11.7913	58.636	3.63562	SL	5988	5989	5990	5991	1.330000e+00	
+5988	OS1	SLES	1	-10.9252	57.5084	3.25114	OSL	5987	5992	0	0	-2.800000e-01	
+5989	OS2	SLES	1	-12.1658	58.8555	2.25642	O2L	5987	0	0	0	-6.500000e-01	
+5990	OS3	SLES	1	-10.6498	59.3968	4.08887	O2L	5987	0	0	0	-6.500000e-01	
+5991	OS4	SLES	1	-12.7475	58.1238	4.5765	O2L	5987	0	0	0	-6.500000e-01	
+5992	C2	SLES	1	-10.964	56.2184	3.71532	CC32A	5988	5993	5994	5995	-1.100000e-01	
+5993	H2A	SLES	1	-11.9567	55.7454	3.4923	HCA2	5992	0	0	0	9.000000e-02	
+5994	H2B	SLES	1	-10.7671	56.1836	4.81968	HCA2	5992	0	0	0	9.000000e-02	
+5995	C1	SLES	1	-9.82613	55.552	2.9124	CC32A	5992	5996	5997	5998	-1.000000e-02	
+5996	H1B	SLES	1	-10.0188	55.6222	1.81046	HCA2	5995	0	0	0	9.000000e-02	
+5997	H1A	SLES	1	-8.84443	56.0374	3.13572	HCA2	5995	0	0	0	9.000000e-02	
+5998	O1	SLES	1	-9.56545	54.2013	3.11719	OC30A	5995	5999	0	0	-3.400000e-01	
+5999	C2	SLES	1	-10.3768	53.5006	4.04213	CC32A	5998	6000	6001	6002	-1.000000e-02	
+6000	H2A	SLES	1	-11.4585	53.5412	3.72645	HCA2	5999	0	0	0	9.000000e-02	
+6001	H2B	SLES	1	-10.2918	53.9353	5.06554	HCA2	5999	0	0	0	9.000000e-02	
+6002	C1	SLES	1	-9.62772	52.1971	3.58293	CC32A	5999	6003	6004	6005	-1.000000e-02	
+6003	H1B	SLES	1	-10.5767	51.7656	3.23798	HCA2	6002	0	0	0	9.000000e-02	
+6004	H1A	SLES	1	-9.27199	52.2444	4.67545	HCA2	6002	0	0	0	9.000000e-02	
+6005	O1	SLES	1	-8.94085	50.9745	3.65579	OC30A	6002	6006	0	0	-3.400000e-01	
+6006	C1	SLES	1	-9.55135	49.9037	4.36191	CTL2	6005	6007	6008	6009	-1.800000e-01	
+6007	H11	SLES	1	-10.6339	49.7078	4.12327	HAL2	6006	0	0	0	9.000000e-02	
+6008	H12	SLES	1	-9.48515	50.0765	5.46565	HAL2	6006	0	0	0	9.000000e-02	
+6009	C2	SLES	1	-8.6515	48.7598	3.89638	CTL2	6006	6010	6011	6012	-1.800000e-01	
+6010	H21	SLES	1	-8.7476	48.5327	2.80742	HAL2	6009	0	0	0	9.000000e-02	
+6011	H22	SLES	1	-7.57329	48.9237	4.13913	HAL2	6009	0	0	0	9.000000e-02	
+6012	C3	SLES	1	-9.14784	47.6108	4.67734	CTL2	6009	6013	6014	6015	-1.800000e-01	
+6013	H31	SLES	1	-10.2285	47.5093	4.38549	HAL2	6012	0	0	0	9.000000e-02	
+6014	H32	SLES	1	-9.02435	47.9167	5.75297	HAL2	6012	0	0	0	9.000000e-02	
+6015	C4	SLES	1	-8.53111	46.2564	4.54217	CTL2	6012	6016	6017	6018	-1.800000e-01	
+6016	H41	SLES	1	-8.61459	45.8737	3.49511	HAL2	6015	0	0	0	9.000000e-02	
+6017	H42	SLES	1	-7.45071	46.2718	4.81852	HAL2	6015	0	0	0	9.000000e-02	
+6018	C5	SLES	1	-9.42113	45.5141	5.54812	CTL2	6015	6019	6020	6021	-1.800000e-01	
+6019	H51	SLES	1	-10.5013	45.5978	5.25447	HAL2	6018	0	0	0	9.000000e-02	
+6020	H52	SLES	1	-9.35043	45.9902	6.56142	HAL2	6018	0	0	0	9.000000e-02	
+6021	C6	SLES	1	-9.15741	44.0841	5.74533	CTL2	6018	6022	6023	6024	-1.800000e-01	
+6022	H61	SLES	1	-10.1256	43.5542	5.5339	HAL2	6021	0	0	0	9.000000e-02	
+6023	H62	SLES	1	-8.97136	43.9476	6.84444	HAL2	6021	0	0	0	9.000000e-02	
+6024	C7	SLES	1	-8.01618	43.47	4.92557	CTL2	6021	6025	6026	6027	-1.800000e-01	
+6025	H71	SLES	1	-8.18129	43.5031	3.82273	HAL2	6024	0	0	0	9.000000e-02	
+6026	H72	SLES	1	-7.01295	43.9013	5.14976	HAL2	6024	0	0	0	9.000000e-02	
+6027	C8	SLES	1	-8.10084	42.0709	5.41845	CTL2	6024	6028	6029	6030	-1.800000e-01	
+6028	H81	SLES	1	-9.14109	41.7127	5.17837	HAL2	6027	0	0	0	9.000000e-02	
+6029	H82	SLES	1	-7.94824	42.1201	6.53413	HAL2	6027	0	0	0	9.000000e-02	
+6030	C9	SLES	1	-7.16462	41.0326	4.90642	CTL2	6027	6031	6032	6033	-1.800000e-01	
+6031	H91	SLES	1	-7.283	40.9172	3.8058	HAL2	6030	0	0	0	9.000000e-02	
+6032	H92	SLES	1	-6.11299	41.3165	5.136	HAL2	6030	0	0	0	9.000000e-02	
+6033	C10	SLES	1	-7.64717	39.8175	5.69583	CTL2	6030	6034	6035	6036	-1.800000e-01	
+6034	H10	SLES	1	-8.73289	39.6273	5.47836	HAL2	6033	0	0	0	9.000000e-02	
+6035	H10	SLES	1	-7.57124	40.0236	6.7982	HAL2	6033	0	0	0	9.000000e-02	
+6036	C11	SLES	1	-6.90477	38.5498	5.42332	CTL2	6033	6037	6038	6039	-1.800000e-01	
+6037	H11	SLES	1	-7.00054	38.3369	4.33311	HAL2	6036	0	0	0	9.000000e-02	
+6038	H11	SLES	1	-5.83164	38.7358	5.66054	HAL2	6036	0	0	0	9.000000e-02	
+6039	C12	SLES	1	-7.49359	37.4244	6.27877	CTL3	6036	6040	6041	6042	-2.700000e-01	
+6040	H12	SLES	1	-7.89808	36.625	5.62805	HAL3	6039	0	0	0	9.000000e-02	
+6041	H12	SLES	1	-6.72138	37.0262	6.96544	HAL3	6039	0	0	0	9.000000e-02	
+6042	H12	SLES	1	-8.34017	37.7744	6.9193	HAL3	6039	0	0	0	9.000000e-02	
+6043	NA	SLES	1	-24.1616	55.6507	2.05345	NA	0	0	0	0	1.000000e+00	
+6044	S	SLES	1	-26.0906	53.7966	3.47315	SL	6045	6046	6047	6048	1.330000e+00	
+6045	OS1	SLES	1	-24.8762	52.99	3.26337	OSL	6044	6049	0	0	-2.800000e-01	
+6046	OS2	SLES	1	-26.1972	54.0566	2.05481	O2L	6044	0	0	0	-6.500000e-01	
+6047	OS3	SLES	1	-25.3435	54.7807	4.22185	O2L	6044	0	0	0	-6.500000e-01	
+6048	OS4	SLES	1	-27.0445	52.9486	4.13104	O2L	6044	0	0	0	-6.500000e-01	
+6049	C2	SLES	1	-24.6472	51.694	3.64934	CC32A	6045	6050	6051	6052	-1.100000e-01	
+6050	H2A	SLES	1	-25.3887	51.0001	3.17206	HCA2	6049	0	0	0	9.000000e-02	
+6051	H2B	SLES	1	-24.6982	51.5932	4.76595	HCA2	6049	0	0	0	9.000000e-02	
+6052	C1	SLES	1	-23.2183	51.447	3.11954	CC32A	6049	6053	6054	6055	-1.000000e-02	
+6053	H1B	SLES	1	-23.1741	51.5825	2.00778	HCA2	6052	0	0	0	9.000000e-02	
+6054	H1A	SLES	1	-22.4907	52.1497	3.59497	HCA2	6052	0	0	0	9.000000e-02	
+6055	O1	SLES	1	-22.6353	50.2011	3.32433	OC30A	6052	6056	0	0	-3.400000e-01	
+6056	C2	SLES	1	-23.3967	49.2129	3.99402	CC32A	6055	6057	6058	6059	-1.000000e-02	
+6057	H2A	SLES	1	-24.3472	48.9972	3.42699	HCA2	6056	0	0	0	9.000000e-02	
+6058	H2B	SLES	1	-23.668	49.5406	5.02482	HCA2	6056	0	0	0	9.000000e-02	
+6059	C1	SLES	1	-22.2248	48.2148	3.67597	CC32A	6056	6060	6061	6062	-1.000000e-02	
+6060	H1B	SLES	1	-22.9103	47.5857	3.09291	HCA2	6059	0	0	0	9.000000e-02	
+6061	H1A	SLES	1	-22.1484	48.2363	4.82318	HCA2	6059	0	0	0	9.000000e-02	
+6062	O1	SLES	1	-21.2516	47.2196	3.86185	OC30A	6059	6063	0	0	-3.400000e-01	
+6063	C1	SLES	1	-21.6718	45.9545	4.35265	CTL2	6062	6064	6065	6066	-1.800000e-01	
+6064	H11	SLES	1	-22.5726	45.5037	3.85009	HAL2	6063	0	0	0	9.000000e-02	
+6065	H12	SLES	1	-21.9037	46.0177	5.44568	HAL2	6063	0	0	0	9.000000e-02	
+6066	C2	SLES	1	-20.4033	45.1501	4.07184	CTL2	6063	6067	6068	6069	-1.800000e-01	
+6067	H21	SLES	1	-20.1871	45.0253	2.98358	HAL2	6066	0	0	0	9.000000e-02	
+6068	H22	SLES	1	-19.4983	45.5686	4.57597	HAL2	6066	0	0	0	9.000000e-02	
+6069	C3	SLES	1	-20.7114	43.8325	4.6596	CTL2	6066	6070	6071	6072	-1.800000e-01	
+6070	H31	SLES	1	-21.6256	43.4784	4.10992	HAL2	6069	0	0	0	9.000000e-02	
+6071	H32	SLES	1	-20.9215	44.0415	5.74492	HAL2	6069	0	0	0	9.000000e-02	
+6072	C4	SLES	1	-19.72	42.7151	4.62127	CTL2	6069	6073	6074	6075	-1.800000e-01	
+6073	H41	SLES	1	-19.4569	42.4401	3.57012	HAL2	6072	0	0	0	9.000000e-02	
+6074	H42	SLES	1	-18.778	42.9883	5.15224	HAL2	6072	0	0	0	9.000000e-02	
+6075	C5	SLES	1	-20.5609	41.6573	5.34859	CTL2	6072	6076	6077	6078	-1.800000e-01	
+6076	H51	SLES	1	-21.5271	41.4807	4.80511	HAL2	6075	0	0	0	9.000000e-02	
+6077	H52	SLES	1	-20.8551	42.0219	6.36787	HAL2	6075	0	0	0	9.000000e-02	
+6078	C6	SLES	1	-19.9508	40.337	5.54343	CTL2	6075	6079	6080	6081	-1.800000e-01	
+6079	H61	SLES	1	-20.6557	39.594	5.08094	HAL2	6078	0	0	0	9.000000e-02	
+6080	H62	SLES	1	-19.9816	40.1365	6.64804	HAL2	6078	0	0	0	9.000000e-02	
+6081	C7	SLES	1	-18.5299	40.1429	5.00033	CTL2	6078	6082	6083	6084	-1.800000e-01	
+6082	H71	SLES	1	-18.4492	40.2503	3.89284	HAL2	6081	0	0	0	9.000000e-02	
+6083	H72	SLES	1	-17.767	40.7994	5.47955	HAL2	6081	0	0	0	9.000000e-02	
+6084	C8	SLES	1	-18.3189	38.727	5.39838	CTL2	6081	6085	6086	6087	-1.800000e-01	
+6085	H81	SLES	1	-19.1336	38.1322	4.89785	HAL2	6084	0	0	0	9.000000e-02	
+6086	H82	SLES	1	-18.4376	38.6936	6.51875	HAL2	6084	0	0	0	9.000000e-02	
+6087	C9	SLES	1	-17.0363	38.0385	5.08579	CTL2	6084	6088	6089	6090	-1.800000e-01	
+6088	H91	SLES	1	-16.8701	38.016	3.98553	HAL2	6087	0	0	0	9.000000e-02	
+6089	H92	SLES	1	-16.1874	38.5662	5.57576	HAL2	6087	0	0	0	9.000000e-02	
+6090	C10	SLES	1	-17.3145	36.6603	5.6823	CTL2	6087	6091	6092	6093	-1.800000e-01	
+6091	H10	SLES	1	-18.2245	36.2119	5.19974	HAL2	6090	0	0	0	9.000000e-02	
+6092	H10	SLES	1	-17.5464	36.7581	6.77777	HAL2	6090	0	0	0	9.000000e-02	
+6093	C11	SLES	1	-16.2002	35.6743	5.54507	CTL2	6090	6094	6095	6096	-1.800000e-01	
+6094	H11	SLES	1	-15.9875	35.5634	4.45627	HAL2	6093	0	0	0	9.000000e-02	
+6095	H11	SLES	1	-15.305	36.1133	6.04354	HAL2	6093	0	0	0	9.000000e-02	
+6096	C12	SLES	1	-16.6177	34.3466	6.18354	CTL3	6093	6097	6098	6099	-2.700000e-01	
+6097	H12	SLES	1	-16.6228	33.5438	5.4209	HAL3	6096	0	0	0	9.000000e-02	
+6098	H12	SLES	1	-15.936	34.0968	7.01981	HAL3	6096	0	0	0	9.000000e-02	
+6099	H12	SLES	1	-17.6488	34.3859	6.61338	HAL3	6096	0	0	0	9.000000e-02	
+6100	NA	SLES	1	-37.1442	48.057	2.53509	NA	0	0	0	0	1.000000e+00	
+6101	S	SLES	1	-38.6826	45.5593	3.28943	SL	6102	6103	6104	6105	1.330000e+00	
+6102	OS1	SLES	1	-37.2696	45.1438	3.27745	OSL	6101	6106	0	0	-2.800000e-01	
+6103	OS2	SLES	1	-38.5922	46.0062	1.91728	O2L	6101	0	0	0	-6.500000e-01	
+6104	OS3	SLES	1	-38.4073	46.5717	4.28267	O2L	6101	0	0	0	-6.500000e-01	
+6105	OS4	SLES	1	-39.455	44.3968	3.62664	O2L	6101	0	0	0	-6.500000e-01	
+6106	C2	SLES	1	-36.751	43.9086	3.5717	CC32A	6102	6107	6108	6109	-1.100000e-01	
+6107	H2A	SLES	1	-37.156	43.1305	2.87217	HCA2	6106	0	0	0	9.000000e-02	
+6108	H2B	SLES	1	-36.9788	43.6204	4.63216	HCA2	6106	0	0	0	9.000000e-02	
+6109	C1	SLES	1	-35.239	44.1332	3.35451	CC32A	6106	6110	6111	6112	-1.000000e-02	
+6110	H1B	SLES	1	-35.0285	44.452	2.30074	HCA2	6109	0	0	0	9.000000e-02	
+6111	H1A	SLES	1	-34.8492	44.9165	4.05002	HCA2	6109	0	0	0	9.000000e-02	
+6112	O1	SLES	1	-34.3688	43.0676	3.55784	OC30A	6109	6113	0	0	-3.400000e-01	
+6113	C2	SLES	1	-34.9222	41.8203	3.93555	CC32A	6112	6114	6115	6116	-1.000000e-02	
+6114	H2A	SLES	1	-35.6453	41.4567	3.15048	HCA2	6113	0	0	0	9.000000e-02	
+6115	H2B	SLES	1	-35.465	41.8958	4.90671	HCA2	6113	0	0	0	9.000000e-02	
+6116	C1	SLES	1	-33.4732	41.2287	3.78969	CC32A	6113	6117	6118	6119	-1.000000e-02	
+6117	H1B	SLES	1	-33.8247	40.5438	3.00679	HCA2	6116	0	0	0	9.000000e-02	
+6118	H1A	SLES	1	-33.6227	41.0853	4.92083	HCA2	6116	0	0	0	9.000000e-02	
+6119	O1	SLES	1	-32.306	40.507	4.08781	OC30A	6116	6120	0	0	-3.400000e-01	
+6120	C1	SLES	1	-32.4253	39.1143	4.34081	CTL2	6119	6121	6122	6123	-1.800000e-01	
+6121	H11	SLES	1	-33.0457	38.5297	3.60558	HAL2	6120	0	0	0	9.000000e-02	
+6122	H12	SLES	1	-32.866	38.9384	5.35436	HAL2	6120	0	0	0	9.000000e-02	
+6123	C2	SLES	1	-30.9488	38.7264	4.27238	CTL2	6120	6124	6125	6126	-1.800000e-01	
+6124	H21	SLES	1	-30.5058	38.8388	3.25369	HAL2	6123	0	0	0	9.000000e-02	
+6125	H22	SLES	1	-30.3154	39.2811	5.0068	HAL2	6123	0	0	0	9.000000e-02	
+6126	C3	SLES	1	-30.9658	37.2976	4.63926	CTL2	6123	6127	6128	6129	-1.800000e-01	
+6127	H31	SLES	1	-31.618	36.809	3.86514	HAL2	6126	0	0	0	9.000000e-02	
+6128	H32	SLES	1	-31.427	37.2674	5.66499	HAL2	6126	0	0	0	9.000000e-02	
+6129	C4	SLES	1	-29.704	36.5003	4.71181	CTL2	6126	6130	6131	6132	-1.800000e-01	
+6130	H41	SLES	1	-29.1804	36.4761	3.72441	HAL2	6129	0	0	0	9.000000e-02	
+6131	H42	SLES	1	-28.9988	36.9222	5.46583	HAL2	6129	0	0	0	9.000000e-02	
+6132	C5	SLES	1	-30.3226	35.1566	5.12044	CTL2	6129	6133	6134	6135	-1.800000e-01	
+6133	H51	SLES	1	-31.0763	34.8224	4.35864	HAL2	6132	0	0	0	9.000000e-02	
+6134	H52	SLES	1	-30.8955	35.2631	6.07904	HAL2	6132	0	0	0	9.000000e-02	
+6135	C6	SLES	1	-29.4035	34.029	5.31269	CTL2	6132	6136	6137	6138	-1.800000e-01	
+6136	H61	SLES	1	-29.7628	33.2112	4.63074	HAL2	6135	0	0	0	9.000000e-02	
+6137	H62	SLES	1	-29.5812	33.653	6.35595	HAL2	6135	0	0	0	9.000000e-02	
+6138	C7	SLES	1	-27.9119	34.3038	5.08616	CTL2	6135	6139	6140	6141	-1.800000e-01	
+6139	H71	SLES	1	-27.6598	34.6048	4.04189	HAL2	6138	0	0	0	9.000000e-02	
+6140	H72	SLES	1	-27.4762	35.0518	5.7886	HAL2	6138	0	0	0	9.000000e-02	
+6141	C8	SLES	1	-27.3777	32.948	5.37592	CTL2	6138	6142	6143	6144	-1.800000e-01	
+6142	H81	SLES	1	-27.876	32.2486	4.64742	HAL2	6141	0	0	0	9.000000e-02	
+6143	H82	SLES	1	-27.6894	32.7055	6.43163	HAL2	6141	0	0	0	9.000000e-02	
+6144	C9	SLES	1	-25.9157	32.6792	5.2916	CTL2	6141	6145	6146	6147	-1.800000e-01	
+6145	H91	SLES	1	-25.5471	32.8777	4.26039	HAL2	6144	0	0	0	9.000000e-02	
+6146	H92	SLES	1	-25.364	33.3254	6.01075	HAL2	6144	0	0	0	9.000000e-02	
+6147	C10	SLES	1	-25.8887	31.1992	5.66754	CTL2	6144	6148	6149	6150	-1.800000e-01	
+6148	H10	SLES	1	-26.5223	30.6111	4.94983	HAL2	6147	0	0	0	9.000000e-02	
+6149	H10	SLES	1	-26.3401	31.0558	6.68693	HAL2	6147	0	0	0	9.000000e-02	
+6150	C11	SLES	1	-24.5312	30.575	5.68517	CTL2	6147	6151	6152	6153	-1.800000e-01	
+6151	H11	SLES	1	-24.0954	30.6998	4.66659	HAL2	6150	0	0	0	9.000000e-02	
+6152	H11	SLES	1	-23.9119	31.1475	6.41397	HAL2	6150	0	0	0	9.000000e-02	
+6153	C12	SLES	1	-24.6575	29.0997	6.07556	CTL3	6150	6154	6155	6156	-2.700000e-01	
+6154	H12	SLES	1	-24.2865	28.4567	5.254	HAL3	6153	0	0	0	9.000000e-02	
+6155	H12	SLES	1	-24.1019	28.9067	7.01397	HAL3	6153	0	0	0	9.000000e-02	
+6156	H12	SLES	1	-25.717	28.7979	6.2643	HAL3	6153	0	0	0	9.000000e-02	
+6157	NA	SLES	1	-47.9515	37.3926	3.04594	NA	0	0	0	0	1.000000e+00	
+6158	S	SLES	1	-48.7855	34.4812	3.09601	SL	6159	6160	6161	6162	1.330000e+00	
+6159	OS1	SLES	1	-47.3259	34.4597	3.29248	OSL	6158	6163	0	0	-2.800000e-01	
+6160	OS2	SLES	1	-48.6359	35.2036	1.85246	O2L	6158	0	0	0	-6.500000e-01	
+6161	OS3	SLES	1	-48.9609	35.3082	4.26753	O2L	6158	0	0	0	-6.500000e-01	
+6162	OS4	SLES	1	-49.225	33.1142	3.09498	O2L	6158	0	0	0	-6.500000e-01	
+6163	C2	SLES	1	-46.5169	33.3695	3.48727	CC32A	6159	6164	6165	6166	-1.100000e-01	
+6164	H2A	SLES	1	-46.5741	32.6705	2.61147	HCA2	6163	0	0	0	9.000000e-02	
+6165	H2B	SLES	1	-46.7985	32.8239	4.42672	HCA2	6163	0	0	0	9.000000e-02	
+6166	C1	SLES	1	-45.1213	34.0196	3.60253	CC32A	6163	6167	6168	6169	-1.000000e-02	
+6167	H1B	SLES	1	-44.8658	34.5881	2.67094	HCA2	6166	0	0	0	9.000000e-02	
+6168	H1A	SLES	1	-45.0793	34.7203	4.47229	HCA2	6166	0	0	0	9.000000e-02	
+6169	O1	SLES	1	-44.0161	33.1995	3.80303	OC30A	6166	6170	0	0	-3.400000e-01	
+6170	C2	SLES	1	-44.2294	31.8013	3.87038	CC32A	6169	6171	6172	6173	-1.000000e-02	
+6171	H2A	SLES	1	-44.6964	31.428	2.9143	HCA2	6170	0	0	0	9.000000e-02	
+6172	H2B	SLES	1	-44.9026	31.535	4.71864	HCA2	6170	0	0	0	9.000000e-02	
+6173	C1	SLES	1	-42.6655	31.6501	3.91693	CC32A	6170	6174	6175	6176	-1.000000e-02	
+6174	H1B	SLES	1	-42.6875	31.0699	2.98501	HCA2	6173	0	0	0	9.000000e-02	
+6175	H1A	SLES	1	-42.9254	31.2475	4.96227	HCA2	6173	0	0	0	9.000000e-02	
+6176	O1	SLES	1	-41.3932	31.2129	4.31945	OC30A	6173	6177	0	0	-3.400000e-01	
+6177	C1	SLES	1	-41.1358	29.8159	4.32715	CTL2	6176	6178	6179	6180	-1.800000e-01	
+6178	H11	SLES	1	-41.4481	29.2507	3.40509	HAL2	6177	0	0	0	9.000000e-02	
+6179	H12	SLES	1	-41.645	29.3304	5.19743	HAL2	6177	0	0	0	9.000000e-02	
+6180	C2	SLES	1	-39.6163	29.8485	4.4854	CTL2	6177	6181	6182	6183	-1.800000e-01	
+6181	H21	SLES	1	-39.0856	30.2758	3.6008	HAL2	6180	0	0	0	9.000000e-02	
+6182	H22	SLES	1	-39.2828	30.3892	5.40457	HAL2	6180	0	0	0	9.000000e-02	
+6183	C3	SLES	1	-39.2677	28.4212	4.61761	CTL2	6180	6184	6185	6186	-1.800000e-01	
+6184	H31	SLES	1	-39.6326	27.9462	3.66653	HAL2	6183	0	0	0	9.000000e-02	
+6185	H32	SLES	1	-39.8405	28.0653	5.51818	HAL2	6183	0	0	0	9.000000e-02	
+6186	C4	SLES	1	-37.8519	27.9828	4.80808	CTL2	6183	6187	6188	6189	-1.800000e-01	
+6187	H41	SLES	1	-37.2096	28.2958	3.94829	HAL2	6186	0	0	0	9.000000e-02	
+6188	H42	SLES	1	-37.4145	28.4128	5.7396	HAL2	6186	0	0	0	9.000000e-02	
+6189	C5	SLES	1	-38.1031	26.4705	4.878	CTL2	6186	6190	6191	6192	-1.800000e-01	
+6190	H51	SLES	1	-38.6108	26.1123	3.94312	HAL2	6189	0	0	0	9.000000e-02	
+6191	H52	SLES	1	-38.8119	26.2281	5.71308	HAL2	6189	0	0	0	9.000000e-02	
+6192	C6	SLES	1	-36.9321	25.6068	5.06763	CTL2	6189	6193	6194	6195	-1.800000e-01	
+6193	H61	SLES	1	-36.937	24.8788	4.21158	HAL2	6192	0	0	0	9.000000e-02	
+6194	H62	SLES	1	-37.1384	24.995	5.98652	HAL2	6192	0	0	0	9.000000e-02	
+6195	C7	SLES	1	-35.5691	26.3009	5.17765	CTL2	6192	6196	6197	6198	-1.800000e-01	
+6196	H71	SLES	1	-35.2705	26.8616	4.26053	HAL2	6195	0	0	0	9.000000e-02	
+6197	H72	SLES	1	-35.4745	26.9789	6.05751	HAL2	6195	0	0	0	9.000000e-02	
+6198	C8	SLES	1	-34.7095	25.1018	5.3525	CTL2	6195	6199	6200	6201	-1.800000e-01	
+6199	H81	SLES	1	-34.8737	24.4586	4.44282	HAL2	6198	0	0	0	9.000000e-02	
+6200	H82	SLES	1	-35.0831	24.5785	6.27824	HAL2	6198	0	0	0	9.000000e-02	
+6201	C9	SLES	1	-33.2361	25.2462	5.51091	CTL2	6198	6202	6203	6204	-1.800000e-01	
+6202	H91	SLES	1	-32.7992	25.7379	4.61311	HAL2	6201	0	0	0	9.000000e-02	
+6203	H92	SLES	1	-33.0044	25.855	6.41364	HAL2	6201	0	0	0	9.000000e-02	
+6204	C10	SLES	1	-32.8323	23.7801	5.65247	CTL2	6201	6205	6206	6207	-1.800000e-01	
+6205	H10	SLES	1	-33.1585	23.2047	4.74435	HAL2	6204	0	0	0	9.000000e-02	
+6206	H10	SLES	1	-33.3619	23.3213	6.53138	HAL2	6204	0	0	0	9.000000e-02	
+6207	C11	SLES	1	-31.3686	23.5413	5.83483	CTL2	6204	6208	6209	6210	-1.800000e-01	
+6208	H11	SLES	1	-30.8484	23.9783	4.95085	HAL2	6207	0	0	0	9.000000e-02	
+6209	H11	SLES	1	-31.0529	24.0961	6.74857	HAL2	6207	0	0	0	9.000000e-02	
+6210	C12	SLES	1	-31.1132	22.0368	5.96161	CTL3	6207	6211	6212	6213	-2.700000e-01	
+6211	H12	SLES	1	-30.4583	21.6923	5.13781	HAL3	6210	0	0	0	9.000000e-02	
+6212	H12	SLES	1	-30.6643	21.81	6.9483	HAL3	6210	0	0	0	9.000000e-02	
+6213	H12	SLES	1	-32.0543	21.4375	5.89399	HAL3	6210	0	0	0	9.000000e-02	
+6214	NA	SLES	1	-55.8345	24.2463	3.5539	NA	0	0	0	0	1.000000e+00	
+6215	S	SLES	1	-55.7919	21.288	2.90503	SL	6216	6217	6218	6219	1.330000e+00	
+6216	OS1	SLES	1	-54.4114	21.6066	3.30754	OSL	6215	6220	0	0	-2.800000e-01	
+6217	OS2	SLES	1	-55.7501	22.291	1.86442	O2L	6215	0	0	0	-6.500000e-01	
+6218	OS3	SLES	1	-56.3002	21.7463	4.17737	O2L	6215	0	0	0	-6.500000e-01	
+6219	OS4	SLES	1	-55.8155	19.8921	2.56948	O2L	6215	0	0	0	-6.500000e-01	
+6220	C2	SLES	1	-53.3418	20.7533	3.40135	CC32A	6216	6221	6222	6223	-1.100000e-01	
+6221	H2A	SLES	1	-53.118	20.2855	2.40635	HCA2	6220	0	0	0	9.000000e-02	
+6222	H2B	SLES	1	-53.5342	19.9513	4.16252	HCA2	6220	0	0	0	9.000000e-02	
+6223	C1	SLES	1	-52.2094	21.7029	3.84803	CC32A	6220	6224	6225	6226	-1.000000e-02	
+6224	H1B	SLES	1	-52.0492	22.5176	3.09511	HCA2	6223	0	0	0	9.000000e-02	
+6225	H1A	SLES	1	-52.4477	22.1696	4.83524	HCA2	6223	0	0	0	9.000000e-02	
+6226	O1	SLES	1	-50.9361	21.1791	4.0445	OC30A	6223	6227	0	0	-3.400000e-01	
+6227	C2	SLES	1	-50.741	19.7978	3.8026	CC32A	6226	6228	6229	6230	-1.000000e-02	
+6228	H2A	SLES	1	-50.995	19.5458	2.73327	HCA2	6227	0	0	0	9.000000e-02	
+6229	H2B	SLES	1	-51.3794	19.1754	4.47242	HCA2	6227	0	0	0	9.000000e-02	
+6230	C1	SLES	1	-49.2104	20.0568	4.04972	CC32A	6227	6231	6232	6233	-1.000000e-02	
+6231	H1B	SLES	1	-48.9825	19.7226	3.02896	HCA2	6230	0	0	0	9.000000e-02	
+6232	H1A	SLES	1	-49.4326	19.3701	4.9449	HCA2	6230	0	0	0	9.000000e-02	
+6233	O1	SLES	1	-47.906	19.8892	4.54222	OC30A	6230	6234	0	0	-3.400000e-01	
+6234	C1	SLES	1	-47.2573	18.6465	4.31251	CTL2	6233	6235	6236	6237	-1.800000e-01	
+6235	H11	SLES	1	-47.3114	18.2476	3.26123	HAL2	6234	0	0	0	9.000000e-02	
+6236	H12	SLES	1	-47.6781	17.8569	4.98475	HAL2	6234	0	0	0	9.000000e-02	
+6237	C2	SLES	1	-45.832	19.0404	4.69751	CTL2	6234	6238	6239	6240	-1.800000e-01	
+6238	H21	SLES	1	-45.3727	19.7843	4.00308	HAL2	6237	0	0	0	9.000000e-02	
+6239	H22	SLES	1	-45.7504	19.4224	5.74426	HAL2	6237	0	0	0	9.000000e-02	
+6240	C3	SLES	1	-45.0984	17.7645	4.596	CTL2	6237	6241	6242	6243	-1.800000e-01	
+6241	H31	SLES	1	-45.2261	17.4429	3.52658	HAL2	6240	0	0	0	9.000000e-02	
+6242	H32	SLES	1	-45.6199	17.0726	5.31372	HAL2	6240	0	0	0	9.000000e-02	
+6243	C4	SLES	1	-43.6384	17.6824	4.90403	CTL2	6240	6244	6245	6246	-1.800000e-01	
+6244	H41	SLES	1	-43.0419	18.343	4.22768	HAL2	6243	0	0	0	9.000000e-02	
+6245	H42	SLES	1	-43.4269	17.9853	5.95635	HAL2	6243	0	0	0	9.000000e-02	
+6246	C5	SLES	1	-43.4467	16.1835	4.6365	CTL2	6243	6247	6248	6249	-1.800000e-01	
+6247	H51	SLES	1	-43.7457	15.9301	3.58465	HAL2	6246	0	0	0	9.000000e-02	
+6248	H52	SLES	1	-44.1249	15.5773	5.29298	HAL2	6246	0	0	0	9.000000e-02	
+6249	C6	SLES	1	-42.0971	15.6388	4.82362	CTL2	6246	6250	6251	6252	-1.800000e-01	
+6250	H61	SLES	1	-41.8167	15.153	3.84981	HAL2	6249	0	0	0	9.000000e-02	
+6251	H62	SLES	1	-42.1967	14.7993	5.56297	HAL2	6249	0	0	0	9.000000e-02	
+6252	C7	SLES	1	-41.008	16.6222	5.26905	CTL2	6249	6253	6254	6255	-1.800000e-01	
+6253	H71	SLES	1	-40.8057	17.4376	4.53502	HAL2	6252	0	0	0	9.000000e-02	
+6254	H72	SLES	1	-41.1905	17.0792	6.26938	HAL2	6252	0	0	0	9.000000e-02	
+6255	C8	SLES	1	-39.857	15.6848	5.32958	CTL2	6252	6256	6257	6258	-1.800000e-01	
+6256	H81	SLES	1	-39.7484	15.249	4.2969	HAL2	6255	0	0	0	9.000000e-02	
+6257	H82	SLES	1	-40.1423	14.8826	6.06822	HAL2	6255	0	0	0	9.000000e-02	
+6258	C9	SLES	1	-38.5079	16.1712	5.72994	CTL2	6255	6259	6260	6261	-1.800000e-01	
+6259	H91	SLES	1	-38.1555	16.9539	5.02153	HAL2	6258	0	0	0	9.000000e-02	
+6260	H92	SLES	1	-38.5416	16.5941	6.75911	HAL2	6258	0	0	0	9.000000e-02	
+6261	C10	SLES	1	-37.7112	14.8714	5.63804	CTL2	6258	6262	6263	6264	-1.800000e-01	
+6262	H10	SLES	1	-37.7769	14.456	4.5962	HAL2	6261	0	0	0	9.000000e-02	
+6263	H10	SLES	1	-38.1599	14.0995	6.3209	HAL2	6261	0	0	0	9.000000e-02	
+6264	C11	SLES	1	-36.2627	14.9907	5.98464	CTL2	6261	6265	6266	6267	-1.800000e-01	
+6265	H11	SLES	1	-35.8163	15.7409	5.29119	HAL2	6264	0	0	0	9.000000e-02	
+6266	H11	SLES	1	-36.2017	15.3827	7.02631	HAL2	6264	0	0	0	9.000000e-02	
+6267	C12	SLES	1	-35.5951	13.6193	5.84885	CTL3	6264	6268	6269	6270	-2.700000e-01	
+6268	H12	SLES	1	-34.7996	13.659	5.07966	HAL3	6267	0	0	0	9.000000e-02	
+6269	H12	SLES	1	-35.1875	13.2973	6.82691	HAL3	6267	0	0	0	9.000000e-02	
+6270	H12	SLES	1	-36.3131	12.8259	5.52572	HAL3	6267	0	0	0	9.000000e-02	
+6271	NA	SLES	1	-60.1973	9.40702	4.02705	NA	0	0	0	0	1.000000e+00	
+6272	S	SLES	1	-59.3	6.82188	2.7285	SL	6273	6274	6275	6276	1.330000e+00	
+6273	OS1	SLES	1	-58.0779	7.39096	3.32166	OSL	6272	6277	0	0	-2.800000e-01	
+6274	OS2	SLES	1	-59.5164	8.0225	1.95241	O2L	6272	0	0	0	-6.500000e-01	
+6275	OS3	SLES	1	-59.9514	6.80028	4.01786	O2L	6272	0	0	0	-6.500000e-01	
+6276	OS4	SLES	1	-58.9177	5.59744	2.08315	O2L	6272	0	0	0	-6.500000e-01	
+6277	C2	SLES	1	-56.8131	6.8605	3.31936	CC32A	6273	6278	6279	6280	-1.100000e-01	
+6278	H2A	SLES	1	-56.4392	6.72876	2.2697	HCA2	6277	0	0	0	9.000000e-02	
+6279	H2B	SLES	1	-56.7906	5.87516	3.85617	HCA2	6277	0	0	0	9.000000e-02	
+6280	C1	SLES	1	-56.0089	7.93985	4.07558	CC32A	6277	6281	6282	6283	-1.000000e-02	
+6281	H1B	SLES	1	-56.0662	8.92638	3.5466	HCA2	6280	0	0	0	9.000000e-02	
+6282	H1A	SLES	1	-56.3962	8.06858	5.11606	HCA2	6280	0	0	0	9.000000e-02	
+6283	O1	SLES	1	-54.6451	7.74598	4.26708	OC30A	6280	6284	0	0	-3.400000e-01	
+6284	C2	SLES	1	-54.0598	6.57094	3.73649	CC32A	6283	6285	6286	6287	-1.000000e-02	
+6285	H2A	SLES	1	-54.2031	6.53012	2.61878	HCA2	6284	0	0	0	9.000000e-02	
+6286	H2B	SLES	1	-54.5133	5.6555	4.18352	HCA2	6284	0	0	0	9.000000e-02	
+6287	C1	SLES	1	-52.6728	7.16301	4.17969	CC32A	6284	6288	6289	6290	-1.000000e-02	
+6288	H1B	SLES	1	-52.332	7.16308	3.13587	HCA2	6287	0	0	0	9.000000e-02	
+6289	H1A	SLES	1	-52.7151	6.24413	4.8698	HCA2	6287	0	0	0	9.000000e-02	
+6290	O1	SLES	1	-51.3882	7.23665	4.74213	OC30A	6287	6291	0	0	-3.400000e-01	
+6291	C1	SLES	1	-50.4077	6.3097	4.29782	CTL2	6290	6292	6293	6294	-1.800000e-01	
+6292	H11	SLES	1	-50.3182	6.18124	3.18303	HAL2	6291	0	0	0	9.000000e-02	
+6293	H12	SLES	1	-50.6052	5.29629	4.72967	HAL2	6291	0	0	0	9.000000e-02	
+6294	C2	SLES	1	-49.1634	6.9652	4.89538	CTL2	6291	6295	6296	6297	-1.800000e-01	
+6295	H21	SLES	1	-48.9156	7.95185	4.43526	HAL2	6294	0	0	0	9.000000e-02	
+6296	H22	SLES	1	-49.2217	7.08644	6.00454	HAL2	6294	0	0	0	9.000000e-02	
+6297	C3	SLES	1	-48.0957	5.99874	4.57579	CTL2	6294	6298	6299	6300	-1.800000e-01	
+6298	H31	SLES	1	-48.0982	5.92701	3.45408	HAL2	6297	0	0	0	9.000000e-02	
+6299	H32	SLES	1	-48.4187	5.03819	5.06447	HAL2	6297	0	0	0	9.000000e-02	
+6300	C4	SLES	1	-46.6813	6.23909	4.99365	CTL2	6297	6301	6302	6303	-1.800000e-01	
+6301	H41	SLES	1	-46.2786	7.18056	4.54504	HAL2	6300	0	0	0	9.000000e-02	
+6302	H42	SLES	1	-46.5927	6.32014	6.10246	HAL2	6300	0	0	0	9.000000e-02	
+6303	C5	SLES	1	-46.0652	4.95994	4.41113	CTL2	6300	6304	6305	6306	-1.800000e-01	
+6304	H51	SLES	1	-46.2517	4.90137	3.30577	HAL2	6303	0	0	0	9.000000e-02	
+6305	H52	SLES	1	-46.561	4.05208	4.84515	HAL2	6303	0	0	0	9.000000e-02	
+6306	C6	SLES	1	-44.622	4.76936	4.59602	CTL2	6303	6307	6308	6309	-1.800000e-01	
+6307	H61	SLES	1	-44.1893	4.63092	3.56815	HAL2	6306	0	0	0	9.000000e-02	
+6308	H62	SLES	1	-44.4993	3.77934	5.11192	HAL2	6306	0	0	0	9.000000e-02	
+6309	C7	SLES	1	-43.869	5.8689	5.35463	CTL2	6306	6310	6311	6312	-1.800000e-01	
+6310	H71	SLES	1	-43.8865	6.86274	4.8481	HAL2	6309	0	0	0	9.000000e-02	
+6311	H72	SLES	1	-44.2003	6.00031	6.41089	HAL2	6309	0	0	0	9.000000e-02	
+6312	C8	SLES	1	-42.5014	5.2901	5.30861	CTL2	6309	6313	6314	6315	-1.800000e-01	
+6313	H81	SLES	1	-42.246	5.16647	4.21883	HAL2	6312	0	0	0	9.000000e-02	
+6314	H82	SLES	1	-42.5673	4.28516	5.81477	HAL2	6312	0	0	0	9.000000e-02	
+6315	C9	SLES	1	-41.3569	6.00758	5.93493	CTL2	6312	6316	6317	6318	-1.800000e-01	
+6316	H91	SLES	1	-41.222	7.00503	5.45998	HAL2	6315	0	0	0	9.000000e-02	
+6317	H92	SLES	1	-41.5368	6.1402	7.02546	HAL2	6315	0	0	0	9.000000e-02	
+6318	C10	SLES	1	-40.2222	5.03343	5.62517	CTL2	6315	6319	6320	6321	-1.800000e-01	
+6319	H10	SLES	1	-40.1393	4.88428	4.5147	HAL2	6318	0	0	0	9.000000e-02	
+6320	H10	SLES	1	-40.4517	4.02643	6.06871	HAL2	6318	0	0	0	9.000000e-02	
+6321	C11	SLES	1	-38.8768	5.44884	6.12518	CTL2	6318	6322	6323	6324	-1.800000e-01	
+6322	H11	SLES	1	-38.643	6.43765	5.66623	HAL2	6321	0	0	0	9.000000e-02	
+6323	H11	SLES	1	-38.9575	5.57506	7.22973	HAL2	6321	0	0	0	9.000000e-02	
+6324	C12	SLES	1	-37.8443	4.38405	5.74437	CTL3	6321	6325	6326	6327	-2.700000e-01	
+6325	H12	SLES	1	-37.0723	4.82334	5.08318	HAL3	6324	0	0	0	9.000000e-02	
+6326	H12	SLES	1	-37.3885	3.95392	6.65743	HAL3	6324	0	0	0	9.000000e-02	
+6327	H12	SLES	1	-38.2988	3.53125	5.18263	HAL3	6324	0	0	0	9.000000e-02	
+6328	NA	SLES	1	-60.6595	-6.17705	4.43567	NA	0	0	0	0	1.000000e+00	
+6329	S	SLES	1	-59.1292	-8.01541	2.57751	SL	6330	6331	6332	6333	1.330000e+00	
+6330	OS1	SLES	1	-58.0918	-7.29369	3.33397	OSL	6329	6334	0	0	-2.800000e-01	
+6331	OS2	SLES	1	-59.6957	-6.76963	2.11091	O2L	6329	0	0	0	-6.500000e-01	
+6332	OS3	SLES	1	-59.7039	-8.53013	3.79902	O2L	6329	0	0	0	-6.500000e-01	
+6333	OS4	SLES	1	-58.4464	-8.89053	1.66655	O2L	6329	0	0	0	-6.500000e-01	
+6334	C2	SLES	1	-56.7306	-7.43696	3.24643	CC32A	6330	6335	6336	6337	-1.100000e-01	
+6335	H2A	SLES	1	-56.3717	-7.19993	2.21009	HCA2	6334	0	0	0	9.000000e-02	
+6336	H2B	SLES	1	-56.4181	-8.47775	3.52692	HCA2	6334	0	0	0	9.000000e-02	
+6337	C1	SLES	1	-56.2298	-6.39611	4.27087	CC32A	6334	6338	6339	6340	-1.000000e-02	
+6338	H1B	SLES	1	-56.5758	-5.36574	3.99705	HCA2	6337	0	0	0	9.000000e-02	
+6339	H1A	SLES	1	-56.601	-6.63741	5.29711	HCA2	6337	0	0	0	9.000000e-02	
+6340	O1	SLES	1	-54.8597	-6.24647	4.45678	OC30A	6337	6341	0	0	-3.400000e-01	
+6341	C2	SLES	1	-53.9916	-7.04762	3.67618	CC32A	6340	6342	6343	6344	-1.000000e-02	
+6342	H2A	SLES	1	-54.157	-6.8523	2.57802	HCA2	6341	0	0	0	9.000000e-02	
+6343	H2B	SLES	1	-54.1588	-8.13298	3.8701	HCA2	6341	0	0	0	9.000000e-02	
+6344	C1	SLES	1	-52.8074	-6.22238	4.29868	CC32A	6341	6345	6346	6347	-1.000000e-02	
+6345	H1B	SLES	1	-52.5166	-5.87342	3.29903	HCA2	6344	0	0	0	9.000000e-02	
+6346	H1A	SLES	1	-52.5702	-7.25671	4.74171	HCA2	6344	0	0	0	9.000000e-02	
+6347	O1	SLES	1	-51.5742	-5.93647	4.90661	OC30A	6344	6348	0	0	-3.400000e-01	
+6348	C1	SLES	1	-50.3921	-6.41894	4.284	CTL2	6347	6349	6350	6351	-1.800000e-01	
+6349	H11	SLES	1	-50.3095	-6.2415	3.17541	HAL2	6348	0	0	0	9.000000e-02	
+6350	H12	SLES	1	-50.2868	-7.52095	4.44824	HAL2	6348	0	0	0	9.000000e-02	
+6351	C2	SLES	1	-49.3571	-5.61185	5.06659	CTL2	6348	6352	6353	6354	-1.800000e-01	
+6352	H21	SLES	1	-49.4076	-4.51389	4.87019	HAL2	6351	0	0	0	9.000000e-02	
+6353	H22	SLES	1	-49.4078	-5.78599	6.16906	HAL2	6351	0	0	0	9.000000e-02	
+6354	C3	SLES	1	-48.0759	-6.13738	4.55825	CTL2	6351	6355	6356	6357	-1.800000e-01	
+6355	H31	SLES	1	-48.0977	-5.93095	3.45358	HAL2	6354	0	0	0	9.000000e-02	
+6356	H32	SLES	1	-48.1037	-7.23879	4.78607	HAL2	6354	0	0	0	9.000000e-02	
+6357	C4	SLES	1	-46.7691	-5.62535	5.07129	CTL2	6354	6358	6359	6360	-1.800000e-01	
+6358	H41	SLES	1	-46.658	-4.52945	4.88043	HAL2	6357	0	0	0	9.000000e-02	
+6359	H42	SLES	1	-46.6676	-5.7962	6.16874	HAL2	6357	0	0	0	9.000000e-02	
+6360	C5	SLES	1	-45.8445	-6.50212	4.21603	CTL2	6357	6361	6362	6363	-1.800000e-01	
+6361	H51	SLES	1	-46.0461	-6.33824	3.124	HAL2	6360	0	0	0	9.000000e-02	
+6362	H52	SLES	1	-46.0548	-7.58893	4.39771	HAL2	6360	0	0	0	9.000000e-02	
+6363	C6	SLES	1	-44.3993	-6.32587	4.39911	CTL2	6360	6364	6365	6366	-1.800000e-01	
+6364	H61	SLES	1	-43.9814	-6.08416	3.3843	HAL2	6363	0	0	0	9.000000e-02	
+6365	H62	SLES	1	-43.99	-7.33824	4.66169	HAL2	6363	0	0	0	9.000000e-02	
+6366	C7	SLES	1	-43.9531	-5.28097	5.42901	CTL2	6363	6367	6368	6369	-1.800000e-01	
+6367	H71	SLES	1	-44.2621	-4.23829	5.18012	HAL2	6366	0	0	0	9.000000e-02	
+6368	H72	SLES	1	-44.2707	-5.50815	6.47315	HAL2	6366	0	0	0	9.000000e-02	
+6369	C8	SLES	1	-42.4813	-5.4301	5.2909	CTL2	6366	6370	6371	6372	-1.800000e-01	
+6370	H81	SLES	1	-42.2399	-5.20847	4.21352	HAL2	6369	0	0	0	9.000000e-02	
+6371	H82	SLES	1	-42.2494	-6.50605	5.53381	HAL2	6369	0	0	0	9.000000e-02	
+6372	C9	SLES	1	-41.5584	-4.59998	6.11301	CTL2	6369	6373	6374	6375	-1.800000e-01	
+6373	H91	SLES	1	-41.7209	-3.51956	5.90092	HAL2	6372	0	0	0	9.000000e-02	
+6374	H92	SLES	1	-41.7297	-4.79259	7.19594	HAL2	6372	0	0	0	9.000000e-02	
+6375	C10	SLES	1	-40.2103	-5.11656	5.61465	CTL2	6372	6376	6377	6378	-1.800000e-01	
+6376	H10	SLES	1	-40.1283	-4.96124	4.50497	HAL2	6375	0	0	0	9.000000e-02	
+6377	H10	SLES	1	-40.1371	-6.22431	5.79066	HAL2	6375	0	0	0	9.000000e-02	
+6378	C11	SLES	1	-39.0154	-4.48093	6.24763	CTL2	6375	6379	6380	6381	-1.800000e-01	
+6379	H11	SLES	1	-39.0799	-3.38513	6.0524	HAL2	6378	0	0	0	9.000000e-02	
+6380	H11	SLES	1	-39.0891	-4.6555	7.34607	HAL2	6378	0	0	0	9.000000e-02	
+6381	C12	SLES	1	-37.7429	-5.09265	5.65472	CTL3	6378	6382	6383	6384	-2.700000e-01	
+6382	H12	SLES	1	-37.1458	-4.3097	5.14816	HAL3	6381	0	0	0	9.000000e-02	
+6383	H12	SLES	1	-37.1544	-5.58951	6.45052	HAL3	6381	0	0	0	9.000000e-02	
+6384	H12	SLES	1	-37.9636	-5.87381	4.88628	HAL3	6381	0	0	0	9.000000e-02	
+6385	NA	SLES	1	-57.107	-21.4617	4.75407	NA	0	0	0	0	1.000000e+00	
+6386	S	SLES	1	-55.3217	-22.317	2.46154	SL	6387	6388	6389	6390	1.330000e+00	
+6387	OS1	SLES	1	-54.4497	-21.5228	3.34368	OSL	6386	6391	0	0	-2.800000e-01	
+6388	OS2	SLES	1	-56.2437	-21.2109	2.32995	O2L	6386	0	0	0	-6.500000e-01	
+6389	OS3	SLES	1	-55.6188	-23.2376	3.53461	O2L	6386	0	0	0	-6.500000e-01	
+6390	OS4	SLES	1	-54.5182	-22.7311	1.34585	O2L	6386	0	0	0	-6.500000e-01	
+6391	C2	SLES	1	-53.1147	-21.2503	3.18715	CC32A	6387	6392	6393	6394	-1.100000e-01	
+6392	H2A	SLES	1	-52.9324	-20.6917	2.23128	HCA2	6391	0	0	0	9.000000e-02	
+6393	H2B	SLES	1	-52.509	-22.195	3.19546	HCA2	6391	0	0	0	9.000000e-02	
+6394	C1	SLES	1	-52.8175	-20.372	4.42165	CC32A	6391	6395	6396	6397	-1.000000e-02	
+6395	H1B	SLES	1	-53.4519	-19.448	4.41815	HCA2	6394	0	0	0	9.000000e-02	
+6396	H1A	SLES	1	-53.0115	-20.9358	5.36702	HCA2	6394	0	0	0	9.000000e-02	
+6397	O1	SLES	1	-51.5268	-19.8864	4.60168	OC30A	6394	6398	0	0	-3.400000e-01	
+6398	C2	SLES	1	-50.5532	-20.2087	3.62548	CC32A	6397	6399	6400	6401	-1.000000e-02	
+6399	H2A	SLES	1	-50.868	-19.8236	2.61356	HCA2	6398	0	0	0	9.000000e-02	
+6400	H2B	SLES	1	-50.4034	-21.3113	3.55185	HCA2	6398	0	0	0	9.000000e-02	
+6401	C1	SLES	1	-49.5809	-19.2459	4.39923	CC32A	6398	6402	6403	6404	-1.000000e-02	
+6402	H1B	SLES	1	-49.4905	-18.6107	3.50817	HCA2	6401	0	0	0	9.000000e-02	
+6403	H1A	SLES	1	-49.0337	-20.243	4.56865	HCA2	6401	0	0	0	9.000000e-02	
+6404	O1	SLES	1	-48.4182	-18.7683	5.02533	OC30A	6401	6405	0	0	-3.400000e-01	
+6405	C1	SLES	1	-47.2143	-18.7407	4.27192	CTL2	6404	6406	6407	6408	-1.800000e-01	
+6406	H11	SLES	1	-47.2877	-18.2995	3.23884	HAL2	6405	0	0	0	9.000000e-02	
+6407	H12	SLES	1	-46.8017	-19.7748	4.15812	HAL2	6405	0	0	0	9.000000e-02	
+6408	C2	SLES	1	-46.3651	-17.8736	5.20038	CTL2	6405	6409	6410	6411	-1.800000e-01	
+6409	H21	SLES	1	-46.7271	-16.8204	5.28054	HAL2	6408	0	0	0	9.000000e-02	
+6410	H22	SLES	1	-46.2627	-18.3013	6.22747	HAL2	6408	0	0	0	9.000000e-02	
+6411	C3	SLES	1	-45.0438	-17.884	4.54448	CTL2	6408	6412	6413	6414	-1.800000e-01	
+6412	H31	SLES	1	-45.2246	-17.4463	3.52512	HAL2	6411	0	0	0	9.000000e-02	
+6413	H32	SLES	1	-44.753	-18.9698	4.49604	HAL2	6411	0	0	0	9.000000e-02	
+6414	C4	SLES	1	-43.8802	-17.1533	5.13209	CTL2	6411	6415	6416	6417	-1.800000e-01	
+6415	H41	SLES	1	-44.0863	-16.0575	5.21277	HAL2	6414	0	0	0	9.000000e-02	
+6416	H42	SLES	1	-43.6333	-17.5336	6.15104	HAL2	6414	0	0	0	9.000000e-02	
+6417	C5	SLES	1	-42.8392	-17.513	4.06347	CTL2	6414	6418	6419	6420	-1.800000e-01	
+6418	H51	SLES	1	-43.1797	-17.1688	3.05075	HAL2	6417	0	0	0	9.000000e-02	
+6419	H52	SLES	1	-42.7316	-18.6264	3.97878	HAL2	6417	0	0	0	9.000000e-02	
+6420	C6	SLES	1	-41.4839	-16.9807	4.24527	CTL2	6417	6421	6422	6423	-1.800000e-01	
+6421	H61	SLES	1	-41.2442	-16.4059	3.30982	HAL2	6420	0	0	0	9.000000e-02	
+6422	H62	SLES	1	-40.7947	-17.8675	4.24058	HAL2	6420	0	0	0	9.000000e-02	
+6423	C7	SLES	1	-41.2396	-16.1154	5.48751	CTL2	6420	6424	6425	6426	-1.800000e-01	
+6424	H71	SLES	1	-41.8396	-15.1751	5.5102	HAL2	6423	0	0	0	9.000000e-02	
+6425	H72	SLES	1	-41.3843	-16.6549	6.45226	HAL2	6423	0	0	0	9.000000e-02	
+6426	C8	SLES	1	-39.8018	-15.8055	5.27756	CTL2	6423	6427	6428	6429	-1.800000e-01	
+6427	H81	SLES	1	-39.7318	-15.2852	4.28129	HAL2	6426	0	0	0	9.000000e-02	
+6428	H82	SLES	1	-39.2674	-16.7973	5.243	HAL2	6426	0	0	0	9.000000e-02	
+6429	C9	SLES	1	-39.0624	-14.9577	6.25297	CTL2	6426	6430	6431	6432	-1.800000e-01	
+6430	H91	SLES	1	-39.5286	-13.949	6.31664	HAL2	6429	0	0	0	9.000000e-02	
+6431	H92	SLES	1	-39.0725	-15.4323	7.25985	HAL2	6429	0	0	0	9.000000e-02	
+6432	C10	SLES	1	-37.6785	-14.9431	5.60715	CTL2	6429	6433	6434	6435	-1.800000e-01	
+6433	H10	SLES	1	-37.7465	-14.5224	4.56761	HAL2	6432	0	0	0	9.000000e-02	
+6434	H10	SLES	1	-37.294	-15.9943	5.50422	HAL2	6432	0	0	0	9.000000e-02	
+6435	C11	SLES	1	-36.644	-14.1563	6.34429	CTL2	6432	6436	6437	6438	-1.800000e-01	
+6436	H11	SLES	1	-37.0188	-13.1093	6.42543	HAL2	6435	0	0	0	9.000000e-02	
+6437	H11	SLES	1	-36.564	-14.59	7.36799	HAL2	6435	0	0	0	9.000000e-02	
+6438	C12	SLES	1	-35.316	-14.2302	5.58555	CTL3	6435	6439	6440	6441	-2.700000e-01	
+6439	H12	SLES	1	-35.002	-13.2162	5.27051	HAL3	6438	0	0	0	9.000000e-02	
+6440	H12	SLES	1	-34.5431	-14.7074	6.21917	HAL3	6438	0	0	0	9.000000e-02	
+6441	H12	SLES	1	-35.3903	-14.8454	4.65529	HAL3	6438	0	0	0	9.000000e-02	
+6442	NA	SLES	1	-49.7194	-35.3886	4.96226	NA	0	0	0	0	1.000000e+00	
+6443	S	SLES	1	-48.1322	-35.2217	2.38789	SL	6444	6445	6446	6447	1.330000e+00	
+6444	OS1	SLES	1	-47.3792	-34.3994	3.3502	OSL	6443	6448	0	0	-2.800000e-01	
+6445	OS2	SLES	1	-49.3216	-34.4263	2.59577	O2L	6443	0	0	0	-6.500000e-01	
+6446	OS3	SLES	1	-48.0141	-36.3815	3.24122	O2L	6443	0	0	0	-6.500000e-01	
+6447	OS4	SLES	1	-47.4226	-35.1573	1.14122	O2L	6443	0	0	0	-6.500000e-01	
+6448	C2	SLES	1	-46.2014	-33.7271	3.14526	CC32A	6444	6449	6450	6451	-1.100000e-01	
+6449	H2A	SLES	1	-46.3162	-32.9628	2.33193	HCA2	6448	0	0	0	9.000000e-02	
+6450	H2B	SLES	1	-45.3741	-34.4386	2.88262	HCA2	6448	0	0	0	9.000000e-02	
+6451	C1	SLES	1	-45.9662	-33.0618	4.51843	CC32A	6448	6452	6453	6454	-1.000000e-02	
+6452	H1B	SLES	1	-46.8146	-32.379	4.78344	HCA2	6451	0	0	0	9.000000e-02	
+6453	H1A	SLES	1	-45.8627	-33.8323	5.32139	HCA2	6451	0	0	0	9.000000e-02	
+6454	O1	SLES	1	-44.8368	-32.2691	4.69268	OC30A	6451	6455	0	0	-3.400000e-01	
+6455	C2	SLES	1	-43.9685	-32.0971	3.58757	CC32A	6454	6456	6457	6458	-1.000000e-02	
+6456	H2A	SLES	1	-44.52	-31.6279	2.72315	HCA2	6455	0	0	0	9.000000e-02	
+6457	H2B	SLES	1	-43.5466	-33.0721	3.24877	HCA2	6455	0	0	0	9.000000e-02	
+6458	C1	SLES	1	-43.1803	-31.0665	4.475	CC32A	6455	6459	6460	6461	-1.000000e-02	
+6459	H1B	SLES	1	-43.3933	-30.2697	3.75016	HCA2	6458	0	0	0	9.000000e-02	
+6460	H1A	SLES	1	-42.3712	-31.8757	4.36152	HCA2	6458	0	0	0	9.000000e-02	
+6461	O1	SLES	1	-42.1048	-30.4063	5.09084	OC30A	6458	6462	0	0	-3.400000e-01	
+6462	C1	SLES	1	-41.076	-29.8837	4.26234	CTL2	6461	6463	6464	6465	-1.800000e-01	
+6463	H11	SLES	1	-41.4151	-29.2881	3.36935	HAL2	6462	0	0	0	9.000000e-02	
+6464	H12	SLES	1	-40.4274	-30.7107	3.87756	HAL2	6462	0	0	0	9.000000e-02	
+6465	C2	SLES	1	-40.357	-29.0089	5.28833	CTL2	6462	6466	6467	6468	-1.800000e-01	
+6466	H21	SLES	1	-40.9673	-28.1428	5.64052	HAL2	6465	0	0	0	9.000000e-02	
+6467	H22	SLES	1	-39.9946	-29.5823	6.17611	HAL2	6465	0	0	0	9.000000e-02	
+6468	C3	SLES	1	-39.1918	-28.5072	4.53536	CTL2	6465	6469	6470	6471	-1.800000e-01	
+6469	H31	SLES	1	-39.6305	-27.9486	3.6642	HAL2	6468	0	0	0	9.000000e-02	
+6470	H32	SLES	1	-38.6361	-29.4307	4.21257	HAL2	6468	0	0	0	9.000000e-02	
+6471	C4	SLES	1	-38.1878	-27.602	5.17221	CTL2	6468	6472	6473	6474	-1.800000e-01	
+6472	H41	SLES	1	-38.6606	-26.651	5.52117	HAL2	6471	0	0	0	9.000000e-02	
+6473	H42	SLES	1	-37.7013	-28.0877	6.05045	HAL2	6471	0	0	0	9.000000e-02	
+6474	C5	SLES	1	-37.2591	-27.4273	3.96304	CTL2	6471	6475	6476	6477	-1.800000e-01	
+6475	H51	SLES	1	-37.8244	-27.0038	3.09063	HAL2	6474	0	0	0	9.000000e-02	
+6476	H52	SLES	1	-36.8761	-28.4225	3.61469	HAL2	6474	0	0	0	9.000000e-02	
+6477	C6	SLES	1	-36.0802	-26.5725	4.14416	CTL2	6474	6478	6479	6480	-1.800000e-01	
+6478	H61	SLES	1	-36.1416	-25.7804	3.34939	HAL2	6477	0	0	0	9.000000e-02	
+6479	H62	SLES	1	-35.1906	-27.203	3.87506	HAL2	6477	0	0	0	9.000000e-02	
+6480	C7	SLES	1	-35.8909	-25.9362	5.52646	CTL2	6477	6481	6482	6483	-1.800000e-01	
+6481	H71	SLES	1	-36.7069	-25.2333	5.8176	HAL2	6480	0	0	0	9.000000e-02	
+6482	H72	SLES	1	-35.7439	-26.6735	6.34951	HAL2	6480	0	0	0	9.000000e-02	
+6483	C8	SLES	1	-34.6329	-25.1886	5.26944	CTL2	6480	6484	6485	6486	-1.800000e-01	
+6484	H81	SLES	1	-34.8507	-24.4847	4.4179	HAL2	6483	0	0	0	9.000000e-02	
+6485	H82	SLES	1	-33.8676	-25.9564	4.9606	HAL2	6483	0	0	0	9.000000e-02	
+6486	C9	SLES	1	-34.0065	-24.3729	6.34603	CTL2	6483	6487	6488	6489	-1.800000e-01	
+6487	H91	SLES	1	-34.7069	-23.5754	6.68102	HAL2	6486	0	0	0	9.000000e-02	
+6488	H92	SLES	1	-33.742	-25.0189	7.21317	HAL2	6486	0	0	0	9.000000e-02	
+6489	C10	SLES	1	-32.7868	-23.8317	5.60315	CTL2	6486	6490	6491	6492	-1.800000e-01	
+6490	H10	SLES	1	-33.1164	-23.2524	4.69869	HAL2	6489	0	0	0	9.000000e-02	
+6491	H10	SLES	1	-32.1589	-24.685	5.22739	HAL2	6489	0	0	0	9.000000e-02	
+6492	C11	SLES	1	-31.8984	-22.9408	6.40909	CTL2	6489	6493	6494	6495	-1.800000e-01	
+6493	H11	SLES	1	-32.5191	-22.0844	6.76189	HAL2	6492	0	0	0	9.000000e-02	
+6494	H11	SLES	1	-31.5562	-23.5256	7.29414	HAL2	6492	0	0	0	9.000000e-02	
+6495	C12	SLES	1	-30.7253	-22.4764	5.5412	CTL3	6492	6496	6497	6498	-2.700000e-01	
+6496	H12	SLES	1	-30.7395	-21.3736	5.44255	HAL3	6495	0	0	0	9.000000e-02	
+6497	H12	SLES	1	-29.7691	-22.8248	5.97792	HAL3	6495	0	0	0	9.000000e-02	
+6498	H12	SLES	1	-30.7721	-22.8909	4.50417	HAL3	6495	0	0	0	9.000000e-02	
+6499	NA	SLES	1	-38.97	-46.9758	5.04715	NA	0	0	0	0	1.000000e+00	
+6500	S	SLES	1	-38.0079	-45.9589	2.36118	SL	6501	6502	6503	6504	1.330000e+00	
+6501	OS1	SLES	1	-37.3246	-45.1112	3.3531	OSL	6500	6505	0	0	-2.800000e-01	
+6502	OS2	SLES	1	-39.3004	-45.5868	2.89167	O2L	6500	0	0	0	-6.500000e-01	
+6503	OS3	SLES	1	-37.4294	-47.1508	2.93731	O2L	6500	0	0	0	-6.500000e-01	
+6504	OS4	SLES	1	-37.5934	-45.4992	1.06549	O2L	6500	0	0	0	-6.500000e-01	
+6505	C2	SLES	1	-36.4251	-44.1016	3.12337	CC32A	6501	6506	6507	6508	-1.100000e-01	
+6506	H2A	SLES	1	-36.8897	-43.2882	2.50573	HCA2	6505	0	0	0	9.000000e-02	
+6507	H2B	SLES	1	-35.5076	-44.4917	2.60804	HCA2	6505	0	0	0	9.000000e-02	
+6508	C1	SLES	1	-36.1117	-43.6164	4.55513	CC32A	6505	6509	6510	6511	-1.000000e-02	
+6509	H1B	SLES	1	-37.0413	-43.26	5.06997	HCA2	6508	0	0	0	9.000000e-02	
+6510	H1A	SLES	1	-35.6582	-44.4374	5.16309	HCA2	6508	0	0	0	9.000000e-02	
+6511	O1	SLES	1	-35.2164	-42.5657	4.72406	OC30A	6508	6512	0	0	-3.400000e-01	
+6512	C2	SLES	1	-34.6527	-41.9798	3.56482	CC32A	6511	6513	6514	6515	-1.000000e-02	
+6513	H2A	SLES	1	-35.4632	-41.5646	2.89992	HCA2	6512	0	0	0	9.000000e-02	
+6514	H2B	SLES	1	-34.0645	-42.7252	2.97989	HCA2	6512	0	0	0	9.000000e-02	
+6515	C1	SLES	1	-34.0049	-40.9138	4.52125	CC32A	6512	6516	6517	6518	-1.000000e-02	
+6516	H1B	SLES	1	-34.5537	-40.112	4.0098	HCA2	6515	0	0	0	9.000000e-02	
+6517	H1A	SLES	1	-33.0503	-41.4243	4.13331	HCA2	6515	0	0	0	9.000000e-02	
+6518	O1	SLES	1	-33.041	-40.0718	5.099	OC30A	6515	6519	0	0	-3.400000e-01	
+6519	C1	SLES	1	-32.3635	-39.1508	4.25586	CTL2	6518	6520	6521	6522	-1.800000e-01	
+6520	H11	SLES	1	-33.0116	-38.5498	3.55872	HAL2	6519	0	0	0	9.000000e-02	
+6521	H12	SLES	1	-31.6085	-39.6832	3.62417	HAL2	6519	0	0	0	9.000000e-02	
+6522	C2	SLES	1	-31.7139	-38.2733	5.32493	CTL2	6519	6523	6524	6525	-1.800000e-01	
+6523	H21	SLES	1	-32.4492	-37.6879	5.92751	HAL2	6522	0	0	0	9.000000e-02	
+6524	H22	SLES	1	-31.0506	-38.8458	6.01821	HAL2	6522	0	0	0	9.000000e-02	
+6525	C3	SLES	1	-30.8874	-37.344	4.53144	CTL2	6522	6526	6527	6528	-1.800000e-01	
+6526	H31	SLES	1	-31.6158	-36.8104	3.86207	HAL2	6525	0	0	0	9.000000e-02	
+6527	H32	SLES	1	-30.1831	-38.0041	3.9535	HAL2	6525	0	0	0	9.000000e-02	
+6528	C4	SLES	1	-30.051	-36.2948	5.18914	CTL2	6525	6529	6530	6531	-1.800000e-01	
+6529	H41	SLES	1	-30.679	-35.5886	5.78627	HAL2	6528	0	0	0	9.000000e-02	
+6530	H42	SLES	1	-29.295	-36.7468	5.87332	HAL2	6528	0	0	0	9.000000e-02	
+6531	C5	SLES	1	-29.4508	-35.6729	3.92104	CTL2	6528	6532	6533	6534	-1.800000e-01	
+6532	H51	SLES	1	-30.264	-35.3034	3.24113	HAL2	6531	0	0	0	9.000000e-02	
+6533	H52	SLES	1	-28.8961	-36.4471	3.32832	HAL2	6531	0	0	0	9.000000e-02	
+6534	C6	SLES	1	-28.5236	-34.5501	4.10214	CTL2	6531	6535	6536	6537	-1.800000e-01	
+6535	H61	SLES	1	-28.9413	-33.6977	3.50051	HAL2	6534	0	0	0	9.000000e-02	
+6536	H62	SLES	1	-27.5694	-34.8444	3.58808	HAL2	6534	0	0	0	9.000000e-02	
+6537	C7	SLES	1	-28.2443	-34.107	5.54341	CTL2	6534	6538	6539	6540	-1.800000e-01	
+6538	H71	SLES	1	-29.1434	-33.7262	6.08301	HAL2	6537	0	0	0	9.000000e-02	
+6539	H72	SLES	1	-27.7544	-34.887	6.17138	HAL2	6537	0	0	0	9.000000e-02	
+6540	C8	SLES	1	-27.2986	-32.9949	5.26704	CTL2	6537	6541	6542	6543	-1.800000e-01	
+6541	H81	SLES	1	-27.8522	-32.2627	4.61476	HAL2	6540	0	0	0	9.000000e-02	
+6542	H82	SLES	1	-26.4339	-33.449	4.70437	HAL2	6540	0	0	0	9.000000e-02	
+6543	C9	SLES	1	-26.7114	-32.208	6.38633	CTL2	6540	6544	6545	6546	-1.800000e-01	
+6544	H91	SLES	1	-27.5174	-31.7109	6.97116	HAL2	6543	0	0	0	9.000000e-02	
+6545	H92	SLES	1	-26.1258	-32.8743	7.05884	HAL2	6543	0	0	0	9.000000e-02	
+6546	C10	SLES	1	-25.8417	-31.227	5.60288	CTL2	6543	6547	6548	6549	-1.800000e-01	
+6547	H10	SLES	1	-26.4787	-30.6369	4.88997	HAL2	6546	0	0	0	9.000000e-02	
+6548	H10	SLES	1	-25.0976	-31.7916	4.97756	HAL2	6546	0	0	0	9.000000e-02	
+6549	C11	SLES	1	-25.0784	-30.251	6.43795	CTL2	6546	6550	6551	6552	-1.800000e-01	
+6550	H11	SLES	1	-25.8209	-29.6779	7.04064	HAL2	6549	0	0	0	9.000000e-02	
+6551	H11	SLES	1	-24.4317	-30.8397	7.12914	HAL2	6549	0	0	0	9.000000e-02	
+6552	C12	SLES	1	-24.2569	-29.3369	5.52446	CTL3	6549	6553	6554	6555	-2.700000e-01	
+6553	H12	SLES	1	-24.5768	-28.2847	5.65347	HAL3	6552	0	0	0	9.000000e-02	
+6554	H12	SLES	1	-23.1774	-29.4543	5.74193	HAL3	6552	0	0	0	9.000000e-02	
+6555	H12	SLES	1	-24.3928	-29.5821	4.44242	HAL3	6552	0	0	0	9.000000e-02	
+6556	NA	SLES	1	-25.5939	-55.4059	5.0034	NA	0	0	0	0	1.000000e+00	
+6557	S	SLES	1	-25.5614	-53.887	2.38309	SL	6558	6559	6560	6561	1.330000e+00	
+6558	OS1	SLES	1	-24.9194	-52.9826	3.35222	OSL	6557	6562	0	0	-2.800000e-01	
+6559	OS2	SLES	1	-26.7527	-53.9617	3.19906	O2L	6557	0	0	0	-6.500000e-01	
+6560	OS3	SLES	1	-24.5765	-54.9118	2.64197	O2L	6557	0	0	0	-6.500000e-01	
+6561	OS4	SLES	1	-25.5843	-53.1981	1.12345	O2L	6557	0	0	0	-6.500000e-01	
+6562	C2	SLES	1	-24.3916	-51.7376	3.12286	CC32A	6558	6563	6564	6565	-1.100000e-01	
+6563	H2A	SLES	1	-25.1797	-51.0358	2.74174	HCA2	6562	0	0	0	9.000000e-02	
+6564	H2B	SLES	1	-23.5441	-51.7904	2.38899	HCA2	6562	0	0	0	9.000000e-02	
+6565	C1	SLES	1	-23.9028	-51.33	4.52945	CC32A	6562	6566	6567	6568	-1.000000e-02	
+6566	H1B	SLES	1	-24.7529	-51.3127	5.25973	HCA2	6565	0	0	0	9.000000e-02	
+6567	H1A	SLES	1	-23.1253	-52.0413	4.90207	HCA2	6565	0	0	0	9.000000e-02	
+6568	O1	SLES	1	-23.3002	-50.0875	4.69385	OC30A	6565	6569	0	0	-3.400000e-01	
+6569	C2	SLES	1	-23.1853	-49.249	3.55867	CC32A	6568	6570	6571	6572	-1.000000e-02	
+6570	H2A	SLES	1	-24.2043	-49.0216	3.13275	HCA2	6569	0	0	0	9.000000e-02	
+6571	H2B	SLES	1	-22.5695	-49.7284	2.76212	HCA2	6569	0	0	0	9.000000e-02	
+6572	C1	SLES	1	-22.6419	-48.1435	4.53505	CC32A	6569	6573	6574	6575	-1.000000e-02	
+6573	H1B	SLES	1	-23.4821	-47.4879	4.27077	HCA2	6572	0	0	0	9.000000e-02	
+6574	H1A	SLES	1	-21.6994	-48.3131	3.89838	HCA2	6572	0	0	0	9.000000e-02	
+6575	O1	SLES	1	-21.8281	-47.1211	5.04932	OC30A	6572	6576	0	0	-3.400000e-01	
+6576	C1	SLES	1	-21.6234	-45.9628	4.25288	CTL2	6575	6577	6578	6579	-1.800000e-01	
+6577	H11	SLES	1	-22.5459	-45.5082	3.79506	HAL2	6576	0	0	0	9.000000e-02	
+6578	H12	SLES	1	-20.9172	-46.1863	3.41389	HAL2	6576	0	0	0	9.000000e-02	
+6579	C2	SLES	1	-21.0034	-45.0475	5.30786	CTL2	6576	6580	6581	6582	-1.800000e-01	
+6580	H21	SLES	1	-21.7116	-44.7648	6.12349	HAL2	6579	0	0	0	9.000000e-02	
+6581	H22	SLES	1	-20.075	-45.4701	5.76368	HAL2	6579	0	0	0	9.000000e-02	
+6582	C3	SLES	1	-20.6499	-43.843	4.53298	CTL2	6579	6583	6584	6585	-1.800000e-01	
+6583	H31	SLES	1	-21.6238	-43.4787	4.10632	HAL2	6582	0	0	0	9.000000e-02	
+6584	H32	SLES	1	-19.9458	-44.2082	3.7351	HAL2	6582	0	0	0	9.000000e-02	
+6585	C4	SLES	1	-19.9921	-42.6686	5.18181	CTL2	6582	6586	6587	6588	-1.800000e-01	
+6586	H41	SLES	1	-20.6324	-42.2392	5.9914	HAL2	6585	0	0	0	9.000000e-02	
+6587	H42	SLES	1	-19.0103	-42.9486	5.63075	HAL2	6585	0	0	0	9.000000e-02	
+6588	C5	SLES	1	-19.8771	-41.7741	3.94011	CTL2	6585	6589	6590	6591	-1.800000e-01	
+6589	H51	SLES	1	-20.89	-41.5896	3.4928	HAL2	6588	0	0	0	9.000000e-02	
+6590	H52	SLES	1	-19.2868	-42.2899	3.13765	HAL2	6588	0	0	0	9.000000e-02	
+6591	C6	SLES	1	-19.2606	-40.4549	4.12186	CTL2	6588	6592	6593	6594	-1.800000e-01	
+6592	H61	SLES	1	-20.0113	-39.7041	3.75369	HAL2	6591	0	0	0	9.000000e-02	
+6593	H62	SLES	1	-18.4035	-40.4062	3.39768	HAL2	6591	0	0	0	9.000000e-02	
+6594	C7	SLES	1	-18.7906	-40.0983	5.53729	CTL2	6591	6595	6596	6597	-1.800000e-01	
+6595	H71	SLES	1	-19.6129	-40.0514	6.28976	HAL2	6594	0	0	0	9.000000e-02	
+6596	H72	SLES	1	-17.9852	-40.7621	5.92904	HAL2	6594	0	0	0	9.000000e-02	
+6597	C8	SLES	1	-18.2568	-38.7376	5.27051	CTL2	6594	6598	6599	6600	-1.800000e-01	
+6598	H81	SLES	1	-19.115	-38.1354	4.85949	HAL2	6597	0	0	0	9.000000e-02	
+6599	H82	SLES	1	-17.4528	-38.8619	4.4904	HAL2	6597	0	0	0	9.000000e-02	
+6600	C9	SLES	1	-17.6604	-37.9318	6.37136	CTL2	6597	6601	6602	6603	-1.800000e-01	
+6601	H91	SLES	1	-18.4157	-37.7519	7.16883	HAL2	6600	0	0	0	9.000000e-02	
+6602	H92	SLES	1	-16.7849	-38.4641	6.80654	HAL2	6600	0	0	0	9.000000e-02	
+6603	C10	SLES	1	-17.2776	-36.6666	5.60637	CTL2	6600	6604	6605	6606	-1.800000e-01	
+6604	H10	SLES	1	-18.1904	-36.2177	5.12944	HAL2	6603	0	0	0	9.000000e-02	
+6605	H10	SLES	1	-16.5719	-36.9247	4.77043	HAL2	6603	0	0	0	9.000000e-02	
+6606	C11	SLES	1	-16.6294	-35.601	6.42907	CTL2	6603	6607	6608	6609	-1.800000e-01	
+6607	H11	SLES	1	-17.341	-35.3321	7.24416	HAL2	6606	0	0	0	9.000000e-02	
+6608	H11	SLES	1	-15.7128	-36.0436	6.88337	HAL2	6606	0	0	0	9.000000e-02	
+6609	C12	SLES	1	-16.3035	-34.4003	5.53637	CTL3	6606	6610	6611	6612	-2.700000e-01	
+6610	H12	SLES	1	-16.8506	-33.5049	5.89001	HAL3	6609	0	0	0	9.000000e-02	
+6611	H12	SLES	1	-15.2107	-34.2208	5.52602	HAL3	6609	0	0	0	9.000000e-02	
+6612	H12	SLES	1	-16.61	-34.5634	4.47391	HAL3	6609	0	0	0	9.000000e-02	
+6613	NA	SLES	1	-10.5264	-60.0999	4.83377	NA	0	0	0	0	1.000000e+00	
+6614	S	SLES	1	-11.5384	-58.5256	2.45224	SL	6615	6616	6617	6618	1.330000e+00	
+6615	OS1	SLES	1	-10.9458	-57.5174	3.34759	OSL	6614	6619	0	0	-2.800000e-01	
+6616	OS2	SLES	1	-12.4312	-58.9713	3.49862	O2L	6614	0	0	0	-6.500000e-01	
+6617	OS3	SLES	1	-10.2834	-59.2369	2.37374	O2L	6614	0	0	0	-6.500000e-01	
+6618	OS4	SLES	1	-12.0498	-57.8193	1.31143	O2L	6614	0	0	0	-6.500000e-01	
+6619	C2	SLES	1	-10.8419	-56.1651	3.14377	CC32A	6615	6620	6621	6622	-1.100000e-01	
+6620	H2A	SLES	1	-11.8569	-55.7018	3.02514	HCA2	6619	0	0	0	9.000000e-02	
+6621	H2B	SLES	1	-10.2158	-55.9429	2.23923	HCA2	6619	0	0	0	9.000000e-02	
+6622	C1	SLES	1	-10.1532	-55.6947	4.44301	CC32A	6619	6623	6624	6625	-1.000000e-02	
+6623	H1B	SLES	1	-10.7732	-55.9515	5.3408	HCA2	6622	0	0	0	9.000000e-02	
+6624	H1A	SLES	1	-9.14762	-56.1697	4.55472	HCA2	6622	0	0	0	9.000000e-02	
+6625	O1	SLES	1	-9.88312	-54.34	4.60394	OC30A	6622	6626	0	0	-3.400000e-01	
+6626	C2	SLES	1	-10.2758	-53.4565	3.56951	CC32A	6625	6627	6628	6629	-1.000000e-02	
+6627	H2A	SLES	1	-11.3902	-53.5114	3.40701	HCA2	6626	0	0	0	9.000000e-02	
+6628	H2B	SLES	1	-9.76695	-53.7062	2.60914	HCA2	6626	0	0	0	9.000000e-02	
+6629	C1	SLES	1	-9.827	-52.2841	4.51555	CC32A	6626	6630	6631	6632	-1.000000e-02	
+6630	H1B	SLES	1	-10.8499	-51.8849	4.51667	HCA2	6629	0	0	0	9.000000e-02	
+6631	H1A	SLES	1	-9.05748	-52.1508	3.67149	HCA2	6629	0	0	0	9.000000e-02	
+6632	O1	SLES	1	-9.2163	-51.0947	4.94491	OC30A	6629	6633	0	0	-3.400000e-01	
+6633	C1	SLES	1	-9.52821	-49.8936	4.2536	CTL2	6632	6634	6635	6636	-1.800000e-01	
+6634	H11	SLES	1	-10.6211	-49.7022	4.06353	HAL2	6633	0	0	0	9.000000e-02	
+6635	H12	SLES	1	-9.01385	-49.8708	3.25992	HAL2	6633	0	0	0	9.000000e-02	
+6636	C2	SLES	1	-8.93821	-48.8849	5.23822	CTL2	6633	6637	6638	6639	-1.800000e-01	
+6637	H21	SLES	1	-9.47593	-48.8506	6.21613	HAL2	6636	0	0	0	9.000000e-02	
+6638	H22	SLES	1	-7.84879	-49.0439	5.42851	HAL2	6636	0	0	0	9.000000e-02	
+6639	C3	SLES	1	-9.11847	-47.598	4.53988	CTL2	6636	6640	6641	6642	-1.800000e-01	
+6640	H31	SLES	1	-10.2277	-47.509	4.38158	HAL2	6639	0	0	0	9.000000e-02	
+6641	H32	SLES	1	-8.55815	-47.7132	3.57109	HAL2	6639	0	0	0	9.000000e-02	
+6642	C4	SLES	1	-8.66114	-46.3132	5.15069	CTL2	6639	6643	6644	6645	-1.800000e-01	
+6643	H41	SLES	1	-9.17623	-46.1189	6.12367	HAL2	6642	0	0	0	9.000000e-02	
+6644	H42	SLES	1	-7.56171	-46.3203	5.338	HAL2	6642	0	0	0	9.000000e-02	
+6645	C5	SLES	1	-9.09442	-45.3715	4.01906	CTL2	6642	6646	6647	6648	-1.800000e-01	
+6646	H51	SLES	1	-10.1969	-45.4649	3.82983	HAL2	6645	0	0	0	9.000000e-02	
+6647	H52	SLES	1	-8.60116	-45.6631	3.05466	HAL2	6645	0	0	0	9.000000e-02	
+6648	C6	SLES	1	-8.82767	-43.9402	4.20206	CTL2	6645	6649	6650	6651	-1.800000e-01	
+6649	H61	SLES	1	-9.81772	-43.4198	4.09303	HAL2	6648	0	0	0	9.000000e-02	
+6650	H62	SLES	1	-8.21741	-43.6185	3.31583	HAL2	6648	0	0	0	9.000000e-02	
+6651	C7	SLES	1	-8.14074	-43.5244	5.5085	CTL2	6648	6652	6653	6654	-1.800000e-01	
+6652	H71	SLES	1	-8.73728	-43.7458	6.42485	HAL2	6651	0	0	0	9.000000e-02	
+6653	H72	SLES	1	-7.11722	-43.9468	5.63773	HAL2	6651	0	0	0	9.000000e-02	
+6654	C8	SLES	1	-8.07118	-42.058	5.27964	CTL2	6651	6655	6656	6657	-1.800000e-01	
+6655	H81	SLES	1	-9.1322	-41.7088	5.13673	HAL2	6654	0	0	0	9.000000e-02	
+6656	H82	SLES	1	-7.47775	-41.9147	4.33214	HAL2	6654	0	0	0	9.000000e-02	
+6657	C9	SLES	1	-7.46281	-41.1628	6.30204	CTL2	6654	6658	6659	6660	-1.800000e-01	
+6658	H91	SLES	1	-8.02139	-41.2395	7.26162	HAL2	6657	0	0	0	9.000000e-02	
+6659	H92	SLES	1	-6.39848	-41.4411	6.47214	HAL2	6657	0	0	0	9.000000e-02	
+6660	C10	SLES	1	-7.62956	-39.8098	5.61341	CTL2	6657	6661	6662	6663	-1.800000e-01	
+6661	H10	SLES	1	-8.71659	-39.6202	5.40205	HAL2	6660	0	0	0	9.000000e-02	
+6662	H10	SLES	1	-7.10562	-39.8203	4.61901	HAL2	6660	0	0	0	9.000000e-02	
+6663	C11	SLES	1	-7.10982	-38.6393	6.383	CTL2	6660	6664	6665	6666	-1.800000e-01	
+6664	H11	SLES	1	-7.64722	-38.6192	7.35966	HAL2	6663	0	0	0	9.000000e-02	
+6665	H11	SLES	1	-6.02645	-38.8208	6.57227	HAL2	6663	0	0	0	9.000000e-02	
+6666	C12	SLES	1	-7.34348	-37.3589	5.5762	CTL3	6663	6667	6668	6669	-2.700000e-01	
+6667	H12	SLES	1	-8.00689	-36.6725	6.13732	HAL3	6666	0	0	0	9.000000e-02	
+6668	H12	SLES	1	-6.37488	-36.8749	5.34377	HAL3	6666	0	0	0	9.000000e-02	
+6669	H12	SLES	1	-7.8439	-37.5577	4.59668	HAL3	6666	0	0	0	9.000000e-02	
+6670	NA	SLES	1	5.17836	-60.7651	4.54892	NA	0	0	0	0	1.000000e+00	
+6671	S	SLES	1	3.22032	-59.5812	2.56429	SL	6672	6673	6674	6675	1.330000e+00	
+6672	OS1	SLES	1	3.71491	-58.4306	3.33952	OSL	6671	6676	0	0	-2.800000e-01	
+6673	OS2	SLES	1	2.76974	-60.237	3.77153	O2L	6671	0	0	0	-6.500000e-01	
+6674	OS3	SLES	1	4.56294	-59.9167	2.1495	O2L	6671	0	0	0	-6.500000e-01	
+6675	OS4	SLES	1	2.27074	-59.0674	1.61763	O2L	6671	0	0	0	-6.500000e-01	
+6676	C2	SLES	1	3.39059	-57.107	3.18478	CC32A	6672	6677	6678	6679	-1.100000e-01	
+6677	H2A	SLES	1	2.29073	-56.9467	3.33813	HCA2	6676	0	0	0	9.000000e-02	
+6678	H2B	SLES	1	3.68941	-56.7372	2.16817	HCA2	6676	0	0	0	9.000000e-02	
+6679	C1	SLES	1	4.22132	-56.4384	4.30122	CC32A	6676	6680	6681	6682	-1.000000e-02	
+6680	H1B	SLES	1	3.936	-56.8398	5.30809	HCA2	6679	0	0	0	9.000000e-02	
+6681	H1A	SLES	1	5.3139	-56.6127	4.14287	HCA2	6679	0	0	0	9.000000e-02	
+6682	O1	SLES	1	4.14045	-55.0591	4.45999	OC30A	6679	6683	0	0	-3.400000e-01	
+6683	C2	SLES	1	3.27883	-54.34	3.59665	CC32A	6682	6684	6685	6686	-1.000000e-02	
+6684	H2A	SLES	1	2.21781	-54.7059	3.70549	HCA2	6683	0	0	0	9.000000e-02	
+6685	H2B	SLES	1	3.58429	-54.4571	2.53056	HCA2	6683	0	0	0	9.000000e-02	
+6686	C1	SLES	1	3.60713	-53.0708	4.46398	CC32A	6683	6687	6688	6689	-1.000000e-02	
+6687	H1B	SLES	1	2.54695	-52.9719	4.73205	HCA2	6686	0	0	0	9.000000e-02	
+6688	H1A	SLES	1	4.07851	-52.7453	3.46688	HCA2	6686	0	0	0	9.000000e-02	
+6689	O1	SLES	1	3.95429	-51.7504	4.79233	OC30A	6686	6690	0	0	-3.400000e-01	
+6690	C1	SLES	1	3.16498	-50.6971	4.25797	CTL2	6689	6691	6692	6693	-1.800000e-01	
+6691	H11	SLES	1	2.04965	-50.821	4.34724	HAL2	6690	0	0	0	9.000000e-02	
+6692	H12	SLES	1	3.39267	-50.5516	3.17193	HAL2	6690	0	0	0	9.000000e-02	
+6693	C2	SLES	1	3.67896	-49.5451	5.12036	CTL2	6690	6694	6695	6696	-1.800000e-01	
+6694	H21	SLES	1	3.41002	-49.6426	6.19963	HAL2	6693	0	0	0	9.000000e-02	
+6695	H22	SLES	1	4.7822	-49.3912	5.03378	HAL2	6693	0	0	0	9.000000e-02	
+6696	C3	SLES	1	2.98681	-48.373	4.55171	CTL2	6693	6697	6698	6699	-1.800000e-01	
+6697	H31	SLES	1	1.8922	-48.5991	4.67058	HAL2	6696	0	0	0	9.000000e-02	
+6698	H32	SLES	1	3.30118	-48.3468	3.47177	HAL2	6696	0	0	0	9.000000e-02	
+6699	C4	SLES	1	3.20982	-47	5.09773	CTL2	6696	6700	6701	6702	-1.800000e-01	
+6700	H41	SLES	1	2.91683	-46.9377	6.17478	HAL2	6699	0	0	0	9.000000e-02	
+6701	H42	SLES	1	4.27997	-46.6974	5.01347	HAL2	6699	0	0	0	9.000000e-02	
+6702	C5	SLES	1	2.27058	-46.2383	4.15292	CTL2	6699	6703	6704	6705	-1.800000e-01	
+6703	H51	SLES	1	1.22466	-46.6382	4.23103	HAL2	6702	0	0	0	9.000000e-02	
+6704	H52	SLES	1	2.57208	-46.4	3.08458	HAL2	6702	0	0	0	9.000000e-02	
+6705	C6	SLES	1	2.17108	-44.786	4.33771	CTL2	6702	6706	6707	6708	-1.800000e-01	
+6706	H61	SLES	1	1.08111	-44.5637	4.4972	HAL2	6705	0	0	0	9.000000e-02	
+6707	H62	SLES	1	2.43237	-44.3246	3.34766	HAL2	6705	0	0	0	9.000000e-02	
+6708	C7	SLES	1	3.01685	-44.1701	5.45883	CTL2	6705	6709	6710	6711	-1.800000e-01	
+6709	H71	SLES	1	2.74822	-44.5307	6.4798	HAL2	6708	0	0	0	9.000000e-02	
+6710	H72	SLES	1	4.11604	-44.2886	5.31576	HAL2	6708	0	0	0	9.000000e-02	
+6711	C8	SLES	1	2.62314	-42.7469	5.29385	CTL2	6708	6712	6713	6714	-1.800000e-01	
+6712	H81	SLES	1	1.50581	-42.7094	5.42905	HAL2	6711	0	0	0	9.000000e-02	
+6713	H82	SLES	1	2.90266	-42.4628	4.23953	HAL2	6711	0	0	0	9.000000e-02	
+6714	C9	SLES	1	3.19459	-41.6981	6.18273	CTL2	6711	6715	6716	6717	-1.800000e-01	
+6715	H91	SLES	1	2.9322	-41.9084	7.24368	HAL2	6714	0	0	0	9.000000e-02	
+6716	H92	SLES	1	4.30226	-41.666	6.07665	HAL2	6714	0	0	0	9.000000e-02	
+6717	C10	SLES	1	2.49927	-40.4585	5.62354	CTL2	6714	6718	6719	6720	-1.800000e-01	
+6718	H10	SLES	1	1.38469	-40.5829	5.69067	HAL2	6717	0	0	0	9.000000e-02	
+6719	H10	SLES	1	2.74483	-40.3424	4.53283	HAL2	6717	0	0	0	9.000000e-02	
+6720	C11	SLES	1	2.85068	-39.1749	6.30264	CTL2	6717	6721	6722	6723	-1.800000e-01	
+6721	H11	SLES	1	2.58563	-39.2859	7.37989	HAL2	6720	0	0	0	9.000000e-02	
+6722	H11	SLES	1	3.95422	-39.0442	6.21539	HAL2	6720	0	0	0	9.000000e-02	
+6723	C12	SLES	1	2.08401	-38.026	5.64143	CTL3	6720	6724	6725	6726	-2.700000e-01	
+6724	H12	SLES	1	1.41693	-37.5403	6.37984	HAL3	6723	0	0	0	9.000000e-02	
+6725	H12	SLES	1	2.79467	-37.2964	5.20662	HAL3	6723	0	0	0	9.000000e-02	
+6726	H12	SLES	1	1.43249	-38.3752	4.803	HAL3	6723	0	0	0	9.000000e-02	
+6727	NA	SLES	1	20.4409	-57.4134	4.16674	NA	0	0	0	0	1.000000e+00	
+6728	S	SLES	1	17.822	-56.9661	2.7122	SL	6729	6730	6731	6732	1.330000e+00	
+6729	OS1	SLES	1	18.1389	-55.6664	3.32851	OSL	6728	6733	0	0	-2.800000e-01	
+6730	OS2	SLES	1	17.8691	-57.6205	4.00064	O2L	6728	0	0	0	-6.500000e-01	
+6731	OS3	SLES	1	19.0694	-56.9581	1.98332	O2L	6728	0	0	0	-6.500000e-01	
+6732	OS4	SLES	1	16.5726	-56.8058	2.02282	O2L	6728	0	0	0	-6.500000e-01	
+6733	C2	SLES	1	17.4279	-54.4967	3.24332	CC32A	6729	6734	6735	6736	-1.100000e-01	
+6734	H2A	SLES	1	16.3948	-54.628	3.66103	HCA2	6733	0	0	0	9.000000e-02	
+6735	H2B	SLES	1	17.3646	-54.1424	2.18026	HCA2	6733	0	0	0	9.000000e-02	
+6736	C1	SLES	1	18.273	-53.5411	4.11301	CC32A	6733	6737	6738	6739	-1.000000e-02	
+6737	H1B	SLES	1	18.3554	-53.9228	5.16366	HCA2	6736	0	0	0	9.000000e-02	
+6738	H1A	SLES	1	19.302	-53.4255	3.6924	HCA2	6736	0	0	0	9.000000e-02	
+6739	O1	SLES	1	17.846	-52.227	4.27104	OC30A	6736	6740	0	0	-3.400000e-01	
+6740	C2	SLES	1	16.6401	-51.8393	3.63839	CC32A	6739	6741	6742	6743	-1.000000e-02	
+6741	H2A	SLES	1	15.7811	-52.4686	4.0094	HCA2	6740	0	0	0	9.000000e-02	
+6742	H2B	SLES	1	16.7087	-51.9543	2.53131	HCA2	6740	0	0	0	9.000000e-02	
+6743	C1	SLES	1	16.7902	-50.4634	4.38356	CC32A	6740	6744	6745	6746	-1.000000e-02	
+6744	H1B	SLES	1	15.8382	-50.6338	4.90338	HCA2	6743	0	0	0	9.000000e-02	
+6745	H1A	SLES	1	16.9046	-50.1034	3.29743	HCA2	6743	0	0	0	9.000000e-02	
+6746	O1	SLES	1	16.8177	-49.0764	4.60118	OC30A	6743	6747	0	0	-3.400000e-01	
+6747	C1	SLES	1	15.6616	-48.3222	4.26571	CTL2	6746	6748	6749	6750	-1.800000e-01	
+6748	H11	SLES	1	14.6794	-48.7355	4.62839	HAL2	6747	0	0	0	9.000000e-02	
+6749	H12	SLES	1	15.5792	-48.2079	3.15546	HAL2	6747	0	0	0	9.000000e-02	
+6750	C2	SLES	1	16.0165	-47.0089	4.9617	CTL2	6747	6751	6752	6753	-1.800000e-01	
+6751	H21	SLES	1	16.0454	-47.0888	6.075	HAL2	6750	0	0	0	9.000000e-02	
+6752	H22	SLES	1	16.9796	-46.5697	4.60427	HAL2	6750	0	0	0	9.000000e-02	
+6753	C3	SLES	1	14.9093	-46.1171	4.56772	CTL2	6750	6754	6755	6756	-1.800000e-01	
+6754	H31	SLES	1	13.982	-46.6205	4.95513	HAL2	6753	0	0	0	9.000000e-02	
+6755	H32	SLES	1	14.9426	-46.0934	3.44339	HAL2	6753	0	0	0	9.000000e-02	
+6756	C4	SLES	1	14.8573	-44.6958	5.02626	CTL2	6753	6757	6758	6759	-1.800000e-01	
+6757	H41	SLES	1	14.8182	-44.629	6.1415	HAL2	6756	0	0	0	9.000000e-02	
+6758	H42	SLES	1	15.7483	-44.1228	4.67753	HAL2	6756	0	0	0	9.000000e-02	
+6759	C5	SLES	1	13.5481	-44.2947	4.33329	CTL2	6756	6760	6761	6762	-1.800000e-01	
+6760	H51	SLES	1	12.7056	-44.9551	4.67119	HAL2	6759	0	0	0	9.000000e-02	
+6761	H52	SLES	1	13.6251	-44.4538	3.22552	HAL2	6759	0	0	0	9.000000e-02	
+6762	C6	SLES	1	13.0892	-42.9135	4.52029	CTL2	6759	6763	6764	6765	-1.800000e-01	
+6763	H61	SLES	1	12.0494	-42.9823	4.94081	HAL2	6762	0	0	0	9.000000e-02	
+6764	H62	SLES	1	12.9715	-42.4795	3.49118	HAL2	6762	0	0	0	9.000000e-02	
+6765	C7	SLES	1	13.9643	-42.0041	5.39141	CTL2	6762	6766	6767	6768	-1.800000e-01	
+6766	H71	SLES	1	14.054	-42.341	6.45114	HAL2	6765	0	0	0	9.000000e-02	
+6767	H72	SLES	1	14.9873	-41.8319	4.98335	HAL2	6765	0	0	0	9.000000e-02	
+6768	C8	SLES	1	13.1583	-40.7584	5.31225	CTL2	6765	6769	6770	6771	-1.800000e-01	
+6769	H81	SLES	1	12.1394	-41.0138	5.71808	HAL2	6768	0	0	0	9.000000e-02	
+6770	H82	SLES	1	13.0924	-40.4947	4.21839	HAL2	6768	0	0	0	9.000000e-02	
+6771	C9	SLES	1	13.6018	-39.5264	6.02093	CTL2	6768	6772	6773	6774	-1.800000e-01	
+6772	H91	SLES	1	13.6643	-39.7142	7.11616	HAL2	6771	0	0	0	9.000000e-02	
+6773	H92	SLES	1	14.5989	-39.2046	5.64491	HAL2	6771	0	0	0	9.000000e-02	
+6774	C10	SLES	1	12.4749	-38.5701	5.63613	CTL2	6771	6775	6776	6777	-1.800000e-01	
+6775	H10	SLES	1	11.4883	-38.9855	5.97717	HAL2	6774	0	0	0	9.000000e-02	
+6776	H10	SLES	1	12.4163	-38.4795	4.51728	HAL2	6774	0	0	0	9.000000e-02	
+6777	C11	SLES	1	12.5986	-37.1891	6.19303	CTL2	6774	6778	6779	6780	-1.800000e-01	
+6778	H11	SLES	1	12.6345	-37.2811	7.30357	HAL2	6777	0	0	0	9.000000e-02	
+6779	H11	SLES	1	13.5685	-36.7723	5.83515	HAL2	6777	0	0	0	9.000000e-02	
+6780	C12	SLES	1	11.407	-36.3472	5.72797	CTL3	6777	6781	6782	6783	-2.700000e-01	
+6781	H12	SLES	1	10.8215	-36.0026	6.60235	HAL3	6780	0	0	0	9.000000e-02	
+6782	H12	SLES	1	11.7614	-35.4898	5.1232	HAL3	6780	0	0	0	9.000000e-02	
+6783	H12	SLES	1	10.7035	-36.9256	5.07991	HAL3	6780	0	0	0	9.000000e-02	
+6784	NA	SLES	1	34.2467	-50.3474	3.71125	NA	0	0	0	0	1.000000e+00	
+6785	S	SLES	1	31.3691	-50.8094	2.88667	SL	6786	6787	6788	6789	1.330000e+00	
+6786	OS1	SLES	1	31.418	-49.4012	3.31525	OSL	6785	6790	0	0	-2.800000e-01	
+6787	OS2	SLES	1	31.8671	-51.2473	4.17156	O2L	6785	0	0	0	-6.500000e-01	
+6788	OS3	SLES	1	32.3832	-50.571	1.88565	O2L	6785	0	0	0	-6.500000e-01	
+6789	OS4	SLES	1	30.0125	-51.08	2.50152	O2L	6785	0	0	0	-6.500000e-01	
+6790	C2	SLES	1	30.3986	-48.4836	3.3157	CC32A	6786	6791	6792	6793	-1.100000e-01	
+6791	H2A	SLES	1	29.5564	-48.8254	3.97356	HCA2	6790	0	0	0	9.000000e-02	
+6792	H2B	SLES	1	30.0184	-48.3062	2.27477	HCA2	6790	0	0	0	9.000000e-02	
+6793	C1	SLES	1	31.0928	-47.23	3.8902	CC32A	6790	6794	6795	6796	-1.000000e-02	
+6794	H1B	SLES	1	31.4963	-47.4302	4.91657	HCA2	6793	0	0	0	9.000000e-02	
+6795	H1A	SLES	1	31.9352	-46.9047	3.23162	HCA2	6793	0	0	0	9.000000e-02	
+6796	O1	SLES	1	30.3476	-46.0666	4.04896	OC30A	6793	6797	0	0	-3.400000e-01	
+6797	C2	SLES	1	28.9778	-46.1008	3.6921	CC32A	6796	6798	6799	6800	-1.000000e-02	
+6798	H2A	SLES	1	28.4322	-46.8784	4.29968	HCA2	6797	0	0	0	9.000000e-02	
+6799	H2B	SLES	1	28.847	-46.3426	2.61136	HCA2	6797	0	0	0	9.000000e-02	
+6800	C1	SLES	1	28.8753	-44.6463	4.27936	CC32A	6797	6801	6802	6803	-1.000000e-02	
+6801	H1B	SLES	1	28.1412	-44.9901	5.0199	HCA2	6800	0	0	0	9.000000e-02	
+6802	H1A	SLES	1	28.6549	-44.4195	3.17376	HCA2	6800	0	0	0	9.000000e-02	
+6803	O1	SLES	1	28.5464	-43.2851	4.38345	OC30A	6800	6804	0	0	-3.400000e-01	
+6804	C1	SLES	1	27.1788	-42.9159	4.27634	CTL2	6803	6805	6806	6807	-1.800000e-01	
+6805	H11	SLES	1	26.454	-43.521	4.88929	HAL2	6804	0	0	0	9.000000e-02	
+6806	H12	SLES	1	26.8401	-42.9791	3.21155	HAL2	6804	0	0	0	9.000000e-02	
+6807	C2	SLES	1	27.2757	-41.4738	4.77221	CTL2	6804	6808	6809	6810	-1.800000e-01	
+6808	H21	SLES	1	27.5551	-41.3915	5.85009	HAL2	6807	0	0	0	9.000000e-02	
+6809	H22	SLES	1	27.9764	-40.8483	4.16699	HAL2	6807	0	0	0	9.000000e-02	
+6810	C3	SLES	1	25.9023	-40.9682	4.58691	CTL2	6807	6811	6812	6813	-1.800000e-01	
+6811	H31	SLES	1	25.2599	-41.6414	5.21738	HAL2	6810	0	0	0	9.000000e-02	
+6812	H32	SLES	1	25.695	-41.0891	3.48773	HAL2	6810	0	0	0	9.000000e-02	
+6813	C4	SLES	1	25.5387	-39.5627	4.94077	CTL2	6810	6814	6815	6816	-1.800000e-01	
+6814	H41	SLES	1	25.7126	-39.358	6.02595	HAL2	6813	0	0	0	9.000000e-02	
+6815	H42	SLES	1	26.135	-38.8273	4.3513	HAL2	6813	0	0	0	9.000000e-02	
+6816	C5	SLES	1	24.056	-39.6195	4.54883	CTL2	6813	6817	6818	6819	-1.800000e-01	
+6817	H51	SLES	1	23.528	-40.4269	5.12267	HAL2	6816	0	0	0	9.000000e-02	
+6818	H52	SLES	1	23.9457	-39.9013	3.46863	HAL2	6816	0	0	0	9.000000e-02	
+6819	C6	SLES	1	23.2676	-38.3965	4.73833	CTL2	6816	6820	6821	6822	-1.800000e-01	
+6820	H61	SLES	1	22.4015	-38.68	5.39598	HAL2	6819	0	0	0	9.000000e-02	
+6821	H62	SLES	1	22.8204	-38.1527	3.73737	HAL2	6819	0	0	0	9.000000e-02	
+6822	C7	SLES	1	24.0034	-37.1788	5.31048	CTL2	6819	6823	6824	6825	-1.800000e-01	
+6823	H71	SLES	1	24.4027	-37.3332	6.34069	HAL2	6822	0	0	0	9.000000e-02	
+6824	H72	SLES	1	24.8265	-36.7994	4.66139	HAL2	6822	0	0	0	9.000000e-02	
+6825	C8	SLES	1	22.8745	-36.2131	5.33369	CTL2	6822	6826	6827	6828	-1.800000e-01	
+6826	H81	SLES	1	22.0788	-36.6712	5.98567	HAL2	6825	0	0	0	9.000000e-02	
+6827	H82	SLES	1	22.5117	-36.1269	4.27005	HAL2	6825	0	0	0	9.000000e-02	
+6828	C9	SLES	1	23.0804	-34.8234	5.82681	CTL2	6825	6829	6830	6831	-1.800000e-01	
+6829	H91	SLES	1	23.4186	-34.8378	6.88706	HAL2	6828	0	0	0	9.000000e-02	
+6830	H92	SLES	1	23.8428	-34.3036	5.20405	HAL2	6828	0	0	0	9.000000e-02	
+6831	C10	SLES	1	21.6718	-34.2602	5.65039	CTL2	6828	6832	6833	6834	-1.800000e-01	
+6832	H10	SLES	1	20.939	-34.8713	6.24353	HAL2	6831	0	0	0	9.000000e-02	
+6833	H10	SLES	1	21.3605	-34.3409	4.57336	HAL2	6831	0	0	0	9.000000e-02	
+6834	C11	SLES	1	21.5044	-32.8334	6.06106	CTL2	6831	6835	6836	6837	-1.800000e-01	
+6835	H11	SLES	1	21.7932	-32.7612	7.1355	HAL2	6834	0	0	0	9.000000e-02	
+6836	H11	SLES	1	22.2176	-32.2276	5.45544	HAL2	6834	0	0	0	9.000000e-02	
+6837	C12	SLES	1	20.0517	-32.4073	5.83038	CTL3	6834	6838	6839	6840	-2.700000e-01	
+6838	H12	SLES	1	19.585	-32.1145	6.79087	HAL3	6837	0	0	0	9.000000e-02	
+6839	H12	SLES	1	20.0115	-31.577	5.09873	HAL3	6837	0	0	0	9.000000e-02	
+6840	H12	SLES	1	19.4269	-33.2334	5.41001	HAL3	6837	0	0	0	9.000000e-02	
+6841	NA	SLES	1	45.7242	-40.118	3.21106	NA	0	0	0	0	1.000000e+00	
+6842	S	SLES	1	43.0109	-41.4576	3.07674	SL	6843	6844	6845	6846	1.330000e+00	
+6843	OS1	SLES	1	42.7178	-40.0317	3.30058	OSL	6842	6847	0	0	-2.800000e-01	
+6844	OS2	SLES	1	43.8207	-41.5082	4.27354	O2L	6842	0	0	0	-6.500000e-01	
+6845	OS3	SLES	1	43.7309	-41.1496	1.86263	O2L	6842	0	0	0	-6.500000e-01	
+6846	OS4	SLES	1	41.7477	-42.1384	3.02367	O2L	6842	0	0	0	-6.500000e-01	
+6847	C2	SLES	1	41.4901	-39.4278	3.39738	CC32A	6843	6848	6849	6850	-1.100000e-01	
+6848	H2A	SLES	1	40.9053	-39.8516	4.25608	HCA2	6847	0	0	0	9.000000e-02	
+6849	H2B	SLES	1	40.9076	-39.5489	2.44573	HCA2	6847	0	0	0	9.000000e-02	
+6850	C1	SLES	1	41.8742	-37.9535	3.64678	CC32A	6847	6851	6852	6853	-1.000000e-02	
+6851	H1B	SLES	1	42.4829	-37.8507	4.58235	HCA2	6850	0	0	0	9.000000e-02	
+6852	H1A	SLES	1	42.4639	-37.5454	2.78948	HCA2	6850	0	0	0	9.000000e-02	
+6853	O1	SLES	1	40.8595	-37.0162	3.80771	OC30A	6850	6854	0	0	-3.400000e-01	
+6854	C2	SLES	1	39.5197	-37.4712	3.75442	CC32A	6853	6855	6856	6857	-1.000000e-02	
+6855	H2A	SLES	1	39.333	-38.2398	4.55806	HCA2	6854	0	0	0	9.000000e-02	
+6856	H2B	SLES	1	39.2878	-37.9318	2.76566	HCA2	6854	0	0	0	9.000000e-02	
+6857	C1	SLES	1	39.0969	-36.012	4.15792	CC32A	6854	6858	6859	6860	-1.000000e-02	
+6858	H1B	SLES	1	38.6281	-36.3944	5.07428	HCA2	6857	0	0	0	9.000000e-02	
+6859	H1A	SLES	1	38.6398	-36.0564	3.10366	HCA2	6857	0	0	0	9.000000e-02	
+6860	O1	SLES	1	38.4076	-34.7886	4.15284	OC30A	6857	6861	0	0	-3.400000e-01	
+6861	C1	SLES	1	36.9939	-34.815	4.28919	CTL2	6860	6862	6863	6864	-1.800000e-01	
+6862	H11	SLES	1	36.5889	-35.4659	5.11355	HAL2	6861	0	0	0	9.000000e-02	
+6863	H12	SLES	1	36.5166	-35.1576	3.33666	HAL2	6861	0	0	0	9.000000e-02	
+6864	C2	SLES	1	36.7473	-33.3322	4.56379	CTL2	6861	6865	6866	6867	-1.800000e-01	
+6865	H21	SLES	1	37.1653	-32.9846	5.53903	HAL2	6864	0	0	0	9.000000e-02	
+6866	H22	SLES	1	37.1248	-32.6669	3.74939	HAL2	6864	0	0	0	9.000000e-02	
+6867	C3	SLES	1	35.2753	-33.2453	4.60807	CTL2	6864	6868	6869	6870	-1.800000e-01	
+6868	H31	SLES	1	34.9708	-33.936	5.44083	HAL2	6867	0	0	0	9.000000e-02	
+6869	H32	SLES	1	34.9329	-33.6146	3.60201	HAL2	6867	0	0	0	9.000000e-02	
+6870	C4	SLES	1	34.5819	-31.9432	4.84662	CTL2	6867	6871	6872	6873	-1.800000e-01	
+6871	H41	SLES	1	34.8662	-31.5057	5.83536	HAL2	6870	0	0	0	9.000000e-02	
+6872	H42	SLES	1	34.8318	-31.1981	4.05529	HAL2	6870	0	0	0	9.000000e-02	
+6873	C5	SLES	1	33.1366	-32.4556	4.78599	CTL2	6870	6874	6875	6876	-1.800000e-01	
+6874	H51	SLES	1	32.9695	-33.254	5.55709	HAL2	6873	0	0	0	9.000000e-02	
+6875	H52	SLES	1	32.9356	-32.9486	3.79862	HAL2	6873	0	0	0	9.000000e-02	
+6876	C6	SLES	1	32.0689	-31.4675	4.97812	CTL2	6873	6877	6878	6879	-1.800000e-01	
+6877	H61	SLES	1	31.4446	-31.8422	5.83412	HAL2	6876	0	0	0	9.000000e-02	
+6878	H62	SLES	1	31.4106	-31.5357	4.07076	HAL2	6876	0	0	0	9.000000e-02	
+6879	C7	SLES	1	32.5023	-30.0167	5.22111	CTL2	6876	6880	6881	6882	-1.800000e-01	
+6880	H71	SLES	1	33.0943	-29.8708	6.15538	HAL2	6879	0	0	0	9.000000e-02	
+6881	H72	SLES	1	33.0596	-29.5607	4.37011	HAL2	6879	0	0	0	9.000000e-02	
+6882	C8	SLES	1	31.1613	-29.3917	5.35681	CTL2	6879	6883	6884	6885	-1.800000e-01	
+6883	H81	SLES	1	30.6532	-29.9146	6.21499	HAL2	6882	0	0	0	9.000000e-02	
+6884	H82	SLES	1	30.6179	-29.5988	4.39126	HAL2	6882	0	0	0	9.000000e-02	
+6885	C9	SLES	1	31.0322	-27.9306	5.61256	CTL2	6882	6886	6887	6888	-1.800000e-01	
+6886	H91	SLES	1	31.5308	-27.6624	6.57077	HAL2	6885	0	0	0	9.000000e-02	
+6887	H92	SLES	1	31.4957	-27.3525	4.78178	HAL2	6885	0	0	0	9.000000e-02	
+6888	C10	SLES	1	29.5117	-27.7965	5.66542	CTL2	6885	6889	6890	6891	-1.800000e-01	
+6889	H10	SLES	1	29.0977	-28.4588	6.47304	HAL2	6888	0	0	0	9.000000e-02	
+6890	H10	SLES	1	29.0633	-28.1509	4.69753	HAL2	6888	0	0	0	9.000000e-02	
+6891	C11	SLES	1	29.0064	-26.4127	5.91503	CTL2	6888	6892	6893	6894	-1.800000e-01	
+6892	H11	SLES	1	29.4357	-26.0729	6.88625	HAL2	6891	0	0	0	9.000000e-02	
+6893	H11	SLES	1	29.4015	-25.7629	5.10012	HAL2	6891	0	0	0	9.000000e-02	
+6894	C12	SLES	1	27.4754	-26.4301	5.94223	CTL3	6891	6895	6896	6897	-2.700000e-01	
+6895	H12	SLES	1	27.1097	-26.099	6.93353	HAL3	6894	0	0	0	9.000000e-02	
+6896	H12	SLES	1	27.0743	-25.787	5.13477	HAL3	6894	0	0	0	9.000000e-02	
+6897	H12	SLES	1	27.0577	-27.453	5.77257	HAL3	6894	0	0	0	9.000000e-02	
+6898	NA	SLES	1	54.1998	-27.4641	2.69761	NA	0	0	0	0	1.000000e+00	
+6899	S	SLES	1	51.9968	-29.4624	3.27047	SL	6900	6901	6902	6903	1.330000e+00	
+6900	OS1	SLES	1	51.3295	-28.1495	3.28542	OSL	6899	6904	0	0	-2.800000e-01	
+6901	OS2	SLES	1	52.9185	-29.0373	4.30019	O2L	6899	0	0	0	-6.500000e-01	
+6902	OS3	SLES	1	52.4512	-29.2493	1.9157	O2L	6899	0	0	0	-6.500000e-01	
+6903	OS4	SLES	1	50.9889	-30.4444	3.55645	O2L	6899	0	0	0	-6.500000e-01	
+6904	C2	SLES	1	49.9989	-27.8816	3.48323	CC32A	6900	6905	6906	6907	-1.100000e-01	
+6905	H2A	SLES	1	49.6657	-28.2458	4.49083	HCA2	6904	0	0	0	9.000000e-02	
+6906	H2B	SLES	1	49.3713	-28.3552	2.68242	HCA2	6904	0	0	0	9.000000e-02	
+6907	C1	SLES	1	49.9637	-26.3405	3.39806	CC32A	6904	6908	6909	6910	-1.000000e-02	
+6908	H1B	SLES	1	50.6197	-25.8807	4.18201	HCA2	6907	0	0	0	9.000000e-02	
+6909	H1A	SLES	1	50.3064	-25.9896	2.39375	HCA2	6907	0	0	0	9.000000e-02	
+6910	O1	SLES	1	48.7458	-25.6895	3.56244	OC30A	6907	6911	0	0	-3.400000e-01	
+6911	C2	SLES	1	47.5995	-26.4793	3.82142	CC32A	6910	6912	6913	6914	-1.000000e-02	
+6912	H2A	SLES	1	47.7383	-27.0756	4.76833	HCA2	6911	0	0	0	9.000000e-02	
+6913	H2B	SLES	1	47.3993	-27.1885	2.98454	HCA2	6911	0	0	0	9.000000e-02	
+6914	C1	SLES	1	46.82	-25.1298	4.02688	CC32A	6911	6915	6916	6917	-1.000000e-02	
+6915	H1B	SLES	1	46.5916	-25.4121	5.0631	HCA2	6914	0	0	0	9.000000e-02	
+6916	H1A	SLES	1	46.2773	-25.5209	3.09153	HCA2	6914	0	0	0	9.000000e-02	
+6917	O1	SLES	1	45.8089	-24.1608	3.92382	OC30A	6914	6918	0	0	-3.400000e-01	
+6918	C1	SLES	1	44.4896	-24.5256	4.30346	CTL2	6917	6919	6920	6921	-1.800000e-01	
+6919	H11	SLES	1	44.3892	-25.0638	5.2871	HAL2	6918	0	0	0	9.000000e-02	
+6920	H12	SLES	1	44.0262	-25.1802	3.52294	HAL2	6918	0	0	0	9.000000e-02	
+6921	C2	SLES	1	43.8557	-23.1359	4.34954	CTL2	6918	6922	6923	6924	-1.800000e-01	
+6922	H21	SLES	1	44.264	-22.4871	5.16136	HAL2	6921	0	0	0	9.000000e-02	
+6923	H22	SLES	1	43.927	-22.5893	3.37773	HAL2	6921	0	0	0	9.000000e-02	
+6924	C3	SLES	1	42.4374	-23.4294	4.62987	CTL2	6921	6925	6926	6927	-1.800000e-01	
+6925	H31	SLES	1	42.445	-23.977	5.61145	HAL2	6924	0	0	0	9.000000e-02	
+6926	H32	SLES	1	42.1037	-24.0855	3.77903	HAL2	6924	0	0	0	9.000000e-02	
+6927	C4	SLES	1	41.4276	-22.3344	4.74975	CTL2	6924	6928	6929	6930	-1.800000e-01	
+6928	H41	SLES	1	41.6843	-21.6332	5.58172	HAL2	6927	0	0	0	9.000000e-02	
+6929	H42	SLES	1	41.3571	-21.741	3.80807	HAL2	6927	0	0	0	9.000000e-02	
+6930	C5	SLES	1	40.1969	-23.2073	5.02988	CTL2	6927	6931	6932	6933	-1.800000e-01	
+6931	H51	SLES	1	40.3593	-23.8337	5.94716	HAL2	6930	0	0	0	9.000000e-02	
+6932	H52	SLES	1	40.0356	-23.9388	4.19477	HAL2	6930	0	0	0	9.000000e-02	
+6933	C6	SLES	1	38.9176	-22.5155	5.2246	CTL2	6930	6934	6935	6936	-1.800000e-01	
+6934	H61	SLES	1	38.5322	-22.8444	6.22769	HAL2	6933	0	0	0	9.000000e-02	
+6935	H62	SLES	1	38.2076	-22.9497	4.4704	HAL2	6933	0	0	0	9.000000e-02	
+6936	C7	SLES	1	38.9353	-20.9851	5.12894	CTL2	6933	6937	6938	6939	-1.800000e-01	
+6937	H71	SLES	1	39.5628	-20.4894	5.90686	HAL2	6936	0	0	0	9.000000e-02	
+6938	H72	SLES	1	39.2339	-20.5962	4.12781	HAL2	6936	0	0	0	9.000000e-02	
+6939	C8	SLES	1	37.4954	-20.7185	5.38016	CTL2	6936	6940	6941	6942	-1.800000e-01	
+6940	H81	SLES	1	37.2637	-21.1559	6.39165	HAL2	6939	0	0	0	9.000000e-02	
+6941	H82	SLES	1	36.9283	-21.2658	4.57441	HAL2	6939	0	0	0	9.000000e-02	
+6942	C9	SLES	1	36.9773	-19.3227	5.39165	CTL2	6939	6943	6944	6945	-1.800000e-01	
+6943	H91	SLES	1	37.4833	-18.7312	6.18718	HAL2	6942	0	0	0	9.000000e-02	
+6944	H92	SLES	1	37.1537	-18.8391	4.40463	HAL2	6942	0	0	0	9.000000e-02	
+6945	C10	SLES	1	35.5002	-19.5827	5.68029	CTL2	6942	6946	6947	6948	-1.800000e-01	
+6946	H10	SLES	1	35.3927	-20.1376	6.65126	HAL2	6945	0	0	0	9.000000e-02	
+6947	H10	SLES	1	35.0658	-20.2441	4.882	HAL2	6945	0	0	0	9.000000e-02	
+6948	C11	SLES	1	34.6466	-18.3592	5.76411	CTL2	6945	6949	6950	6951	-1.800000e-01	
+6949	H11	SLES	1	35.0673	-17.7157	6.57146	HAL2	6948	0	0	0	9.000000e-02	
+6950	H11	SLES	1	34.7389	-17.8226	4.79152	HAL2	6948	0	0	0	9.000000e-02	
+6951	C12	SLES	1	33.2006	-18.77	6.05648	CTL3	6948	6952	6953	6954	-2.700000e-01	
+6952	H12	SLES	1	32.8712	-18.3381	7.0214	HAL3	6951	0	0	0	9.000000e-02	
+6953	H12	SLES	1	32.5396	-18.4462	5.22905	HAL3	6951	0	0	0	9.000000e-02	
+6954	H12	SLES	1	33.0818	-19.8779	6.14479	HAL3	6951	0	0	0	9.000000e-02	
+6955	NA	SLES	1	59.2292	-13.2418	2.20315	NA	0	0	0	0	1.000000e+00	
+6956	S	SLES	1	57.7283	-15.5555	3.45568	SL	6957	6958	6959	6960	1.330000e+00	
+6957	OS1	SLES	1	56.7145	-14.5031	3.27071	OSL	6956	6961	0	0	-2.800000e-01	
+6958	OS2	SLES	1	58.5469	-14.6667	4.24981	O2L	6956	0	0	0	-6.500000e-01	
+6959	OS3	SLES	1	58.0239	-15.5607	2.04152	O2L	6956	0	0	0	-6.500000e-01	
+6960	OS4	SLES	1	57.0624	-16.6715	4.06639	O2L	6956	0	0	0	-6.500000e-01	
+6961	C2	SLES	1	55.3767	-14.559	3.56786	CC32A	6957	6962	6963	6964	-1.100000e-01	
+6962	H2A	SLES	1	55.2203	-14.7459	4.66308	HCA2	6961	0	0	0	9.000000e-02	
+6963	H2B	SLES	1	54.8663	-15.3599	2.96996	HCA2	6961	0	0	0	9.000000e-02	
+6964	C1	SLES	1	54.8963	-13.1497	3.15966	CC32A	6961	6965	6966	6967	-1.000000e-02	
+6965	H1B	SLES	1	55.4368	-12.3581	3.7407	HCA2	6964	0	0	0	9.000000e-02	
+6966	H1A	SLES	1	55.0657	-12.9718	2.0693	HCA2	6964	0	0	0	9.000000e-02	
+6967	O1	SLES	1	53.5544	-12.8258	3.32857	OC30A	6964	6968	0	0	-3.400000e-01	
+6968	C2	SLES	1	52.6995	-13.8056	3.8889	CC32A	6967	6969	6970	6971	-1.000000e-02	
+6969	H2A	SLES	1	53.0575	-14.0985	4.91726	HCA2	6968	0	0	0	9.000000e-02	
+6970	H2B	SLES	1	52.6633	-14.7218	3.25422	HCA2	6968	0	0	0	9.000000e-02	
+6971	C1	SLES	1	51.5789	-12.7033	3.89446	CC32A	6968	6972	6973	6974	-1.000000e-02	
+6972	H1B	SLES	1	51.5009	-12.779	4.98707	HCA2	6971	0	0	0	9.000000e-02	
+6973	H1A	SLES	1	51.1184	-13.4369	3.13813	HCA2	6971	0	0	0	9.000000e-02	
+6974	O1	SLES	1	50.3283	-12.0916	3.7108	OC30A	6971	6975	0	0	-3.400000e-01	
+6975	C1	SLES	1	49.1929	-12.6916	4.31824	CTL2	6974	6976	6977	6978	-1.800000e-01	
+6976	H11	SLES	1	49.3077	-12.9849	5.39901	HAL2	6975	0	0	0	9.000000e-02	
+6977	H12	SLES	1	48.8927	-13.6132	3.75867	HAL2	6975	0	0	0	9.000000e-02	
+6978	C2	SLES	1	48.191	-11.5513	4.14292	CTL2	6975	6979	6980	6981	-1.800000e-01	
+6979	H21	SLES	1	48.442	-10.6424	4.74081	HAL2	6978	0	0	0	9.000000e-02	
+6980	H22	SLES	1	48.0466	-11.255	3.07536	HAL2	6978	0	0	0	9.000000e-02	
+6981	C3	SLES	1	46.9349	-12.1348	4.65095	CTL2	6978	6982	6983	6984	-1.800000e-01	
+6982	H31	SLES	1	47.1555	-12.4087	5.71852	HAL2	6981	0	0	0	9.000000e-02	
+6983	H32	SLES	1	46.7551	-13.0402	4.00769	HAL2	6981	0	0	0	9.000000e-02	
+6984	C4	SLES	1	45.6622	-11.3518	4.65622	CTL2	6981	6985	6986	6987	-1.800000e-01	
+6985	H41	SLES	1	45.7543	-10.4293	5.28097	HAL2	6984	0	0	0	9.000000e-02	
+6986	H42	SLES	1	45.3706	-11.0422	3.62521	HAL2	6984	0	0	0	9.000000e-02	
+6987	C5	SLES	1	44.7516	-12.4266	5.26518	CTL2	6984	6988	6989	6990	-1.800000e-01	
+6988	H51	SLES	1	45.1391	-12.7483	6.26837	HAL2	6987	0	0	0	9.000000e-02	
+6989	H52	SLES	1	44.7592	-13.3527	4.63219	HAL2	6987	0	0	0	9.000000e-02	
+6990	C6	SLES	1	43.341	-12.0736	5.46228	CTL2	6987	6991	6992	6993	-1.800000e-01	
+6991	H61	SLES	1	43.1244	-12.2426	6.55196	HAL2	6990	0	0	0	9.000000e-02	
+6992	H62	SLES	1	42.7433	-12.8484	4.91118	HAL2	6990	0	0	0	9.000000e-02	
+6993	C7	SLES	1	42.9137	-10.6628	5.03974	CTL2	6990	6994	6995	6996	-1.800000e-01	
+6994	H71	SLES	1	43.4162	-9.84673	5.61074	HAL2	6993	0	0	0	9.000000e-02	
+6995	H72	SLES	1	43.0303	-10.4604	3.94972	HAL2	6993	0	0	0	9.000000e-02	
+6996	C8	SLES	1	41.4746	-10.736	5.40228	CTL2	6993	6997	6998	6999	-1.800000e-01	
+6997	H81	SLES	1	41.4366	-10.9634	6.50453	HAL2	6996	0	0	0	9.000000e-02	
+6998	H82	SLES	1	41.043	-11.591	4.80799	HAL2	6996	0	0	0	9.000000e-02	
+6999	C9	SLES	1	40.5796	-9.56748	5.17795	CTL2	6996	7000	7001	7002	-1.800000e-01	
+7000	H91	SLES	1	40.9396	-8.69003	5.76038	HAL2	6999	0	0	0	9.000000e-02	
+7001	H92	SLES	1	40.553	-9.30577	4.09629	HAL2	6999	0	0	0	9.000000e-02	
+7002	C10	SLES	1	39.2582	-10.1333	5.69405	CTL2	6999	7003	7004	7005	-1.800000e-01	
+7003	H10	SLES	1	39.3702	-10.4471	6.76699	HAL2	7002	0	0	0	9.000000e-02	
+7004	H10	SLES	1	38.9867	-11.0577	5.11518	HAL2	7002	0	0	0	9.000000e-02	
+7005	C11	SLES	1	38.0959	-9.19751	5.61778	CTL2	7002	7006	7007	7008	-1.800000e-01	
+7006	H11	SLES	1	38.3601	-8.29118	6.21093	HAL2	7005	0	0	0	9.000000e-02	
+7007	H11	SLES	1	37.9745	-8.90511	4.54902	HAL2	7005	0	0	0	9.000000e-02	
+7008	C12	SLES	1	36.8477	-9.89495	6.16597	CTL3	7005	7009	7010	7011	-2.700000e-01	
+7009	H12	SLES	1	36.4642	-9.34779	7.04893	HAL3	7008	0	0	0	9.000000e-02	
+7010	H12	SLES	1	36.0753	-9.96661	5.37564	HAL3	7008	0	0	0	9.000000e-02	
+7011	H12	SLES	1	37.0569	-10.9399	6.5033	HAL3	7008	0	0	0	9.000000e-02	
+7012	NA	SLES	1	56.1462	1.64418	-13.6115	NA	0	0	0	0	1.000000e+00	
+7013	S	SLES	1	55.8572	-0.607557	-11.6065	SL	7014	7015	7016	7017	1.330000e+00	
+7014	OS1	SLES	1	54.5392	0.0495181	-11.6295	OSL	7013	7018	0	0	-2.800000e-01	
+7015	OS2	SLES	1	56.5035	0.637759	-11.257	O2L	7013	0	0	0	-6.500000e-01	
+7016	OS3	SLES	1	55.7789	-0.880562	-13.023	O2L	7013	0	0	0	-6.500000e-01	
+7017	OS4	SLES	1	55.7723	-1.67631	-10.6512	O2L	7013	0	0	0	-6.500000e-01	
+7018	C2	SLES	1	53.4132	-0.293442	-10.9255	CC32A	7014	7019	7020	7021	-1.100000e-01	
+7019	H2A	SLES	1	53.6032	-0.239842	-9.82099	HCA2	7018	0	0	0	9.000000e-02	
+7020	H2B	SLES	1	53.0668	-1.32482	-11.2009	HCA2	7018	0	0	0	9.000000e-02	
+7021	C1	SLES	1	52.4071	0.785828	-11.38	CC32A	7018	7022	7023	7024	-1.000000e-02	
+7022	H1B	SLES	1	52.7798	1.81251	-11.1283	HCA2	7021	0	0	0	9.000000e-02	
+7023	H1A	SLES	1	52.2331	0.728524	-12.4825	HCA2	7021	0	0	0	9.000000e-02	
+7024	O1	SLES	1	51.1196	0.763312	-10.8546	OC30A	7021	7025	0	0	-3.400000e-01	
+7025	C2	SLES	1	50.805	-0.242648	-9.90915	CC32A	7024	7026	7027	7028	-1.000000e-02	
+7026	H2A	SLES	1	51.4821	-0.164001	-9.01089	HCA2	7025	0	0	0	9.000000e-02	
+7027	H2B	SLES	1	50.9195	-1.26114	-10.3486	HCA2	7025	0	0	0	9.000000e-02	
+7028	C1	SLES	1	49.4202	0.478817	-9.72821	CC32A	7025	7029	7030	7031	-1.000000e-02	
+7029	H1B	SLES	1	49.6441	0.65649	-8.66804	HCA2	7028	0	0	0	9.000000e-02	
+7030	H1A	SLES	1	49.0578	-0.515444	-10.1782	HCA2	7028	0	0	0	9.000000e-02	
+7031	O1	SLES	1	48.0332	0.661847	-9.60692	OC30A	7028	7032	0	0	-3.400000e-01	
+7032	C1	SLES	1	47.3488	-0.0556061	-8.58967	CTL2	7031	7033	7034	7035	-1.800000e-01	
+7033	H11	SLES	1	47.8175	-0.0306716	-7.56646	HAL2	7032	0	0	0	9.000000e-02	
+7034	H12	SLES	1	47.2433	-1.13244	-8.87565	HAL2	7032	0	0	0	9.000000e-02	
+7035	C2	SLES	1	46.0148	0.688909	-8.62117	CTL2	7032	7036	7037	7038	-1.800000e-01	
+7036	H21	SLES	1	46.0891	1.75006	-8.28194	HAL2	7035	0	0	0	9.000000e-02	
+7037	H22	SLES	1	45.5214	0.661981	-9.62324	HAL2	7035	0	0	0	9.000000e-02	
+7038	C3	SLES	1	45.1904	-0.0705721	-7.66207	CTL2	7035	7039	7040	7041	-1.800000e-01	
+7039	H31	SLES	1	45.7457	-0.00200562	-6.68723	HAL2	7038	0	0	0	9.000000e-02	
+7040	H32	SLES	1	45.1685	-1.1202	-8.06653	HAL2	7038	0	0	0	9.000000e-02	
+7041	C4	SLES	1	43.7731	0.312422	-7.38379	CTL2	7038	7042	7043	7044	-1.800000e-01	
+7042	H41	SLES	1	43.7049	1.34952	-6.97204	HAL2	7041	0	0	0	9.000000e-02	
+7043	H42	SLES	1	43.1502	0.266707	-8.30783	HAL2	7041	0	0	0	9.000000e-02	
+7044	C5	SLES	1	43.4513	-0.785032	-6.36048	CTL2	7041	7045	7046	7047	-1.800000e-01	
+7045	H51	SLES	1	44.1585	-0.731426	-5.49044	HAL2	7044	0	0	0	9.000000e-02	
+7046	H52	SLES	1	43.6094	-1.8004	-6.81042	HAL2	7044	0	0	0	9.000000e-02	
+7047	C6	SLES	1	42.0985	-0.792326	-5.79185	CTL2	7044	7048	7049	7050	-1.800000e-01	
+7048	H61	SLES	1	42.2264	-0.739757	-4.67662	HAL2	7047	0	0	0	9.000000e-02	
+7049	H62	SLES	1	41.6756	-1.81162	-6.0003	HAL2	7047	0	0	0	9.000000e-02	
+7050	C7	SLES	1	41.1368	0.29928	-6.27654	CTL2	7047	7051	7052	7053	-1.800000e-01	
+7051	H71	SLES	1	41.4643	1.33595	-6.02629	HAL2	7050	0	0	0	9.000000e-02	
+7052	H72	SLES	1	40.9066	0.250531	-7.3662	HAL2	7050	0	0	0	9.000000e-02	
+7053	C8	SLES	1	39.9405	-0.0712677	-5.47703	CTL2	7050	7054	7055	7056	-1.800000e-01	
+7054	H81	SLES	1	40.2535	-0.0213796	-4.39644	HAL2	7053	0	0	0	9.000000e-02	
+7055	H82	SLES	1	39.6847	-1.13052	-5.7651	HAL2	7053	0	0	0	9.000000e-02	
+7056	C9	SLES	1	38.6824	0.716524	-5.5922	CTL2	7053	7057	7058	7059	-1.800000e-01	
+7057	H91	SLES	1	38.8625	1.77424	-5.29646	HAL2	7056	0	0	0	9.000000e-02	
+7058	H92	SLES	1	38.3042	0.685989	-6.63874	HAL2	7056	0	0	0	9.000000e-02	
+7059	C10	SLES	1	37.7947	-0.0423176	-4.60797	CTL2	7056	7060	7061	7062	-1.800000e-01	
+7060	H10	SLES	1	38.2657	-0.0391775	-3.588	HAL2	7059	0	0	0	9.000000e-02	
+7061	H10	SLES	1	37.7114	-1.11881	-4.92051	HAL2	7059	0	0	0	9.000000e-02	
+7062	C11	SLES	1	36.407	0.492708	-4.46452	CTL2	7059	7063	7064	7065	-1.800000e-01	
+7063	H11	SLES	1	36.493	1.55386	-4.13344	HAL2	7062	0	0	0	9.000000e-02	
+7064	H11	SLES	1	35.9355	0.468091	-5.47427	HAL2	7062	0	0	0	9.000000e-02	
+7065	C12	SLES	1	35.6375	-0.360704	-3.45232	CTL3	7062	7066	7067	7068	-2.700000e-01	
+7066	H12	SLES	1	35.3247	0.261463	-2.59142	HAL3	7065	0	0	0	9.000000e-02	
+7067	H12	SLES	1	34.7629	-0.832578	-3.94109	HAL3	7065	0	0	0	9.000000e-02	
+7068	H12	SLES	1	36.2581	-1.19245	-3.03704	HAL3	7065	0	0	0	9.000000e-02	
+7069	NA	SLES	1	53.7643	15.7148	-13.9653	NA	0	0	0	0	1.000000e+00	
+7070	S	SLES	1	54.1249	14.0265	-11.4766	SL	7071	7072	7073	7074	1.330000e+00	
+7071	OS1	SLES	1	52.6666	14.1519	-11.6402	OSL	7070	7075	0	0	-2.800000e-01	
+7072	OS2	SLES	1	54.2733	15.4643	-11.4429	O2L	7070	0	0	0	-6.500000e-01	
+7073	OS3	SLES	1	54.2502	13.4283	-12.7857	O2L	7070	0	0	0	-6.500000e-01	
+7074	OS4	SLES	1	54.3447	13.2444	-10.2926	O2L	7070	0	0	0	-6.500000e-01	
+7075	C2	SLES	1	51.68	13.6034	-10.8611	CC32A	7071	7076	7077	7078	-1.100000e-01	
+7076	H2A	SLES	1	51.758	13.9708	-9.80384	HCA2	7075	0	0	0	9.000000e-02	
+7077	H2B	SLES	1	51.7327	12.4825	-10.8777	HCA2	7075	0	0	0	9.000000e-02	
+7078	C1	SLES	1	50.3992	14.1238	-11.5483	CC32A	7075	7079	7080	7081	-1.000000e-02	
+7079	H1B	SLES	1	50.3744	15.2444	-11.5539	HCA2	7078	0	0	0	9.000000e-02	
+7080	H1A	SLES	1	50.3373	13.7592	-12.603	HCA2	7078	0	0	0	9.000000e-02	
+7081	O1	SLES	1	49.1639	13.7684	-11.0173	OC30A	7078	7082	0	0	-3.400000e-01	
+7082	C2	SLES	1	49.1478	12.9599	-9.85506	CC32A	7081	7083	7084	7085	-1.000000e-02	
+7083	H2A	SLES	1	49.6879	13.475	-9.00988	HCA2	7082	0	0	0	9.000000e-02	
+7084	H2B	SLES	1	49.6393	11.9761	-10.0396	HCA2	7082	0	0	0	9.000000e-02	
+7085	C1	SLES	1	47.5897	13.1666	-9.83521	CC32A	7082	7086	7087	7088	-1.000000e-02	
+7086	H1B	SLES	1	47.6597	13.6485	-8.85105	HCA2	7085	0	0	0	9.000000e-02	
+7087	H1A	SLES	1	47.6274	12.0339	-10.03	HCA2	7085	0	0	0	9.000000e-02	
+7088	O1	SLES	1	46.22	12.8705	-9.7445	OC30A	7085	7089	0	0	-3.400000e-01	
+7089	C1	SLES	1	45.753	12.2095	-8.57704	CTL2	7088	7090	7091	7092	-1.800000e-01	
+7090	H11	SLES	1	46.1076	12.6308	-7.5952	HAL2	7089	0	0	0	9.000000e-02	
+7091	H12	SLES	1	46.0475	11.13	-8.59594	HAL2	7089	0	0	0	9.000000e-02	
+7092	C2	SLES	1	44.25	12.4067	-8.76958	CTL2	7089	7093	7094	7095	-1.800000e-01	
+7093	H21	SLES	1	43.9278	13.4731	-8.69485	HAL2	7092	0	0	0	9.000000e-02	
+7094	H22	SLES	1	43.8714	11.9797	-9.73012	HAL2	7092	0	0	0	9.000000e-02	
+7095	C3	SLES	1	43.6708	11.645	-7.64683	CTL2	7092	7096	7097	7098	-1.800000e-01	
+7096	H31	SLES	1	44.095	12.1254	-6.72344	HAL2	7095	0	0	0	9.000000e-02	
+7097	H32	SLES	1	44.0429	10.5927	-7.78829	HAL2	7095	0	0	0	9.000000e-02	
+7098	C4	SLES	1	42.1921	11.5553	-7.45115	CTL2	7095	7099	7100	7101	-1.800000e-01	
+7099	H41	SLES	1	41.7396	12.5661	-7.29855	HAL2	7098	0	0	0	9.000000e-02	
+7100	H42	SLES	1	41.6932	11.0833	-8.32989	HAL2	7098	0	0	0	9.000000e-02	
+7101	C5	SLES	1	42.1952	10.679	-6.19131	CTL2	7098	7102	7103	7104	-1.800000e-01	
+7102	H51	SLES	1	42.7743	11.1757	-5.36791	HAL2	7101	0	0	0	9.000000e-02	
+7103	H52	SLES	1	42.7271	9.71098	-6.38728	HAL2	7101	0	0	0	9.000000e-02	
+7104	C6	SLES	1	40.8905	10.3241	-5.62118	CTL2	7101	7105	7106	7107	-1.800000e-01	
+7105	H61	SLES	1	40.9099	10.6711	-4.55249	HAL2	7104	0	0	0	9.000000e-02	
+7106	H62	SLES	1	40.8624	9.20237	-5.57474	HAL2	7104	0	0	0	9.000000e-02	
+7107	C7	SLES	1	39.649	10.8645	-6.3412	CTL2	7104	7108	7109	7110	-1.800000e-01	
+7108	H71	SLES	1	39.5787	11.9779	-6.35007	HAL2	7107	0	0	0	9.000000e-02	
+7109	H72	SLES	1	39.5307	10.4907	-7.38475	HAL2	7107	0	0	0	9.000000e-02	
+7110	C8	SLES	1	38.5993	10.2879	-5.46193	CTL2	7107	7111	7112	7113	-1.800000e-01	
+7111	H81	SLES	1	38.7954	10.69	-4.42848	HAL2	7110	0	0	0	9.000000e-02	
+7112	H82	SLES	1	38.7473	9.17081	-5.48526	HAL2	7110	0	0	0	9.000000e-02	
+7113	C9	SLES	1	37.1585	10.5321	-5.74698	CTL2	7110	7114	7115	7116	-1.800000e-01	
+7114	H91	SLES	1	36.9396	11.6229	-5.71493	HAL2	7113	0	0	0	9.000000e-02	
+7115	H92	SLES	1	36.8922	10.1324	-6.75122	HAL2	7113	0	0	0	9.000000e-02	
+7116	C10	SLES	1	36.518	9.75431	-4.59922	CTL2	7113	7117	7118	7119	-1.800000e-01	
+7117	H10	SLES	1	36.8826	10.1559	-3.61534	HAL2	7116	0	0	0	9.000000e-02	
+7118	H10	SLES	1	36.8352	8.67691	-4.64426	HAL2	7116	0	0	0	9.000000e-02	
+7119	C11	SLES	1	35.0244	9.78234	-4.57116	CTL2	7116	7120	7121	7122	-1.800000e-01	
+7120	H11	SLES	1	34.7137	10.851	-4.50448	HAL2	7119	0	0	0	9.000000e-02	
+7121	H11	SLES	1	34.6661	9.36341	-5.53997	HAL2	7119	0	0	0	9.000000e-02	
+7122	C12	SLES	1	34.5252	8.96683	-3.37506	CTL3	7119	7123	7124	7125	-2.700000e-01	
+7123	H12	SLES	1	33.9542	9.61705	-2.6842	HAL3	7122	0	0	0	9.000000e-02	
+7124	H12	SLES	1	33.9061	8.1184	-3.72625	HAL3	7122	0	0	0	9.000000e-02	
+7125	H12	SLES	1	35.3627	8.52594	-2.78045	HAL3	7122	0	0	0	9.000000e-02	
+7126	NA	SLES	1	48.0082	28.6389	-14.2161	NA	0	0	0	0	1.000000e+00	
+7127	S	SLES	1	48.5932	27.7307	-11.3864	SL	7128	7129	7130	7131	1.330000e+00	
+7128	OS1	SLES	1	47.2132	27.2875	-11.6479	OSL	7127	7132	0	0	-2.800000e-01	
+7129	OS2	SLES	1	48.2395	29.1009	-11.6828	O2L	7127	0	0	0	-6.500000e-01	
+7130	OS3	SLES	1	49.083	26.9675	-12.5112	O2L	7127	0	0	0	-6.500000e-01	
+7131	OS4	SLES	1	48.9094	27.3352	-10.0427	O2L	7127	0	0	0	-6.500000e-01	
+7132	C2	SLES	1	46.3787	26.5895	-10.8127	CC32A	7128	7133	7134	7135	-1.100000e-01	
+7133	H2A	SLES	1	46.1894	27.1649	-9.86826	HCA2	7132	0	0	0	9.000000e-02	
+7134	H2B	SLES	1	46.8102	25.5838	-10.5638	HCA2	7132	0	0	0	9.000000e-02	
+7135	C1	SLES	1	45.0982	26.4647	-11.6661	CC32A	7132	7136	7137	7138	-1.000000e-02	
+7136	H1B	SLES	1	44.6959	27.4757	-11.9351	HCA2	7135	0	0	0	9.000000e-02	
+7137	H1A	SLES	1	45.3013	25.8981	-12.6079	HCA2	7135	0	0	0	9.000000e-02	
+7138	O1	SLES	1	43.9989	25.8033	-11.1294	OC30A	7135	7139	0	0	-3.400000e-01	
+7139	C2	SLES	1	44.107	25.2945	-9.8125	CC32A	7138	7140	7141	7142	-1.000000e-02	
+7140	H2A	SLES	1	44.3256	26.1281	-9.08536	HCA2	7139	0	0	0	9.000000e-02	
+7141	H2B	SLES	1	44.9226	24.5378	-9.73665	HCA2	7139	0	0	0	9.000000e-02	
+7142	C1	SLES	1	42.5826	24.9264	-9.91992	CC32A	7139	7143	7144	7145	-1.000000e-02	
+7143	H1B	SLES	1	42.3565	25.5885	-9.07367	HCA2	7142	0	0	0	9.000000e-02	
+7144	H1A	SLES	1	43.0272	23.8688	-9.84198	HCA2	7142	0	0	0	9.000000e-02	
+7145	O1	SLES	1	41.3951	24.1821	-9.83135	OC30A	7142	7146	0	0	-3.400000e-01	
+7146	C1	SLES	1	41.0324	23.6466	-8.5666	CTL2	7145	7147	7148	7149	-1.800000e-01	
+7147	H11	SLES	1	41.0922	24.3555	-7.69412	HAL2	7146	0	0	0	9.000000e-02	
+7148	H12	SLES	1	41.6754	22.7652	-8.31744	HAL2	7146	0	0	0	9.000000e-02	
+7149	C2	SLES	1	39.5902	23.2469	-8.87523	CTL2	7146	7150	7151	7152	-1.800000e-01	
+7150	H21	SLES	1	38.9185	24.1177	-9.0685	HAL2	7149	0	0	0	9.000000e-02	
+7151	H22	SLES	1	39.5071	22.5285	-9.7269	HAL2	7149	0	0	0	9.000000e-02	
+7152	C3	SLES	1	39.163	22.5703	-7.63592	CTL2	7149	7153	7154	7155	-1.800000e-01	
+7153	H31	SLES	1	39.2751	23.3463	-6.83054	HAL2	7152	0	0	0	9.000000e-02	
+7154	H32	SLES	1	39.8849	21.7169	-7.50823	HAL2	7152	0	0	0	9.000000e-02	
+7155	C4	SLES	1	37.7902	21.996	-7.49924	CTL2	7152	7156	7157	7158	-1.800000e-01	
+7156	H41	SLES	1	37.0059	22.7848	-7.61043	HAL2	7155	0	0	0	9.000000e-02	
+7157	H42	SLES	1	37.5997	21.2098	-8.267	HAL2	7155	0	0	0	9.000000e-02	
+7158	C5	SLES	1	37.9265	21.452	-6.07076	CTL2	7155	7159	7160	7161	-1.800000e-01	
+7159	H51	SLES	1	38.1906	22.2784	-5.35847	HAL2	7158	0	0	0	9.000000e-02	
+7160	H52	SLES	1	38.7759	20.7219	-6.0077	HAL2	7158	0	0	0	9.000000e-02	
+7161	C6	SLES	1	36.7571	20.7739	-5.49971	CTL2	7158	7162	7163	7164	-1.800000e-01	
+7162	H61	SLES	1	36.5186	21.312	-4.54235	HAL2	7161	0	0	0	9.000000e-02	
+7163	H62	SLES	1	37.1054	19.7511	-5.19343	HAL2	7161	0	0	0	9.000000e-02	
+7164	C7	SLES	1	35.5108	20.675	-6.38767	CTL2	7161	7165	7166	7167	-1.800000e-01	
+7165	H71	SLES	1	35.0688	21.6623	-6.66043	HAL2	7164	0	0	0	9.000000e-02	
+7166	H72	SLES	1	35.663	20.082	-7.31931	HAL2	7164	0	0	0	9.000000e-02	
+7167	C8	SLES	1	34.614	19.9488	-5.45175	CTL2	7164	7168	7169	7170	-1.800000e-01	
+7168	H81	SLES	1	34.526	20.5934	-4.53261	HAL2	7167	0	0	0	9.000000e-02	
+7169	H82	SLES	1	35.1338	18.9795	-5.20546	HAL2	7167	0	0	0	9.000000e-02	
+7170	C9	SLES	1	33.2258	19.5957	-5.85808	CTL2	7167	7171	7172	7173	-1.800000e-01	
+7171	H91	SLES	1	32.6478	20.5173	-6.09329	HAL2	7170	0	0	0	9.000000e-02	
+7172	H92	SLES	1	33.2438	18.9338	-6.75292	HAL2	7170	0	0	0	9.000000e-02	
+7173	C10	SLES	1	32.7437	18.8874	-4.59381	CTL2	7170	7174	7175	7176	-1.800000e-01	
+7174	H10	SLES	1	32.8192	19.5823	-3.71424	HAL2	7173	0	0	0	9.000000e-02	
+7175	H10	SLES	1	33.4105	18.0108	-4.36939	HAL2	7173	0	0	0	9.000000e-02	
+7176	C11	SLES	1	31.3389	18.3813	-4.64818	CTL2	7173	7177	7178	7179	-1.800000e-01	
+7177	H11	SLES	1	30.6783	19.2566	-4.84922	HAL2	7176	0	0	0	9.000000e-02	
+7178	H11	SLES	1	31.2731	17.6759	-5.50875	HAL2	7176	0	0	0	9.000000e-02	
+7179	C12	SLES	1	30.9949	17.6991	-3.32106	CTL3	7176	7180	7181	7182	-2.700000e-01	
+7180	H12	SLES	1	30.1525	18.2251	-2.83119	HAL3	7179	0	0	0	9.000000e-02	
+7181	H12	SLES	1	30.7514	16.6328	-3.49453	HAL3	7179	0	0	0	9.000000e-02	
+7182	H12	SLES	1	31.8474	17.7182	-2.59844	HAL3	7179	0	0	0	9.000000e-02	
+7183	NA	SLES	1	39.2898	39.6821	-14.3469	NA	0	0	0	0	1.000000e+00	
+7184	S	SLES	1	39.6332	39.5156	-11.3421	SL	7185	7186	7187	7188	1.330000e+00	
+7185	OS1	SLES	1	38.5515	38.5653	-11.6522	OSL	7184	7189	0	0	-2.800000e-01	
+7186	OS2	SLES	1	38.899	40.5969	-11.9605	O2L	7184	0	0	0	-6.500000e-01	
+7187	OS3	SLES	1	40.542	38.8128	-12.2181	O2L	7184	0	0	0	-6.500000e-01	
+7188	OS4	SLES	1	39.8197	39.4834	-9.91874	O2L	7184	0	0	0	-6.500000e-01	
+7189	C2	SLES	1	37.8652	37.7556	-10.7835	CC32A	7185	7190	7191	7192	-1.100000e-01	
+7190	H2A	SLES	1	37.3293	38.3664	-10.0099	HCA2	7189	0	0	0	9.000000e-02	
+7191	H2B	SLES	1	38.5575	37.0295	-10.2804	HCA2	7189	0	0	0	9.000000e-02	
+7192	C1	SLES	1	36.8739	37.0386	-11.7253	CC32A	7189	7193	7194	7195	-1.000000e-02	
+7193	H1B	SLES	1	36.2103	37.7769	-12.2458	HCA2	7192	0	0	0	9.000000e-02	
+7194	H1A	SLES	1	37.4191	36.4413	-12.4967	HCA2	7192	0	0	0	9.000000e-02	
+7195	O1	SLES	1	35.9833	36.1182	-11.1832	OC30A	7192	7196	0	0	-3.400000e-01	
+7196	C2	SLES	1	36.0201	35.9021	-9.78438	CC32A	7195	7197	7198	7199	-1.000000e-02	
+7197	H2A	SLES	1	35.8137	36.8633	-9.23217	HCA2	7196	0	0	0	9.000000e-02	
+7198	H2B	SLES	1	37.015	35.5164	-9.46047	HCA2	7196	0	0	0	9.000000e-02	
+7199	C1	SLES	1	34.7522	34.993	-9.97659	CC32A	7196	7200	7201	7202	-1.000000e-02	
+7200	H1B	SLES	1	34.1707	35.6543	-9.32072	HCA2	7199	0	0	0	9.000000e-02	
+7201	H1A	SLES	1	35.5045	34.1966	-9.627	HCA2	7199	0	0	0	9.000000e-02	
+7202	O1	SLES	1	33.8875	33.8926	-9.86156	OC30A	7199	7203	0	0	-3.400000e-01	
+7203	C1	SLES	1	33.5069	33.4724	-8.55906	CTL2	7202	7204	7205	7206	-1.800000e-01	
+7204	H11	SLES	1	33.1696	34.2847	-7.85648	HAL2	7203	0	0	0	9.000000e-02	
+7205	H12	SLES	1	34.3532	32.9372	-8.05914	HAL2	7203	0	0	0	9.000000e-02	
+7206	C2	SLES	1	32.3614	32.5318	-8.93091	CTL2	7203	7207	7208	7209	-1.800000e-01	
+7207	H21	SLES	1	31.4823	33.0557	-9.37742	HAL2	7206	0	0	0	9.000000e-02	
+7208	H22	SLES	1	32.6768	31.7057	-9.61378	HAL2	7206	0	0	0	9.000000e-02	
+7209	C3	SLES	1	31.9731	31.9546	-7.63007	CTL2	7206	7210	7211	7212	-1.800000e-01	
+7210	H31	SLES	1	31.6735	32.8368	-7.00124	HAL2	7209	0	0	0	9.000000e-02	
+7211	H32	SLES	1	32.9045	31.4544	-7.24545	HAL2	7209	0	0	0	9.000000e-02	
+7212	C4	SLES	1	30.8713	30.9506	-7.52479	CTL2	7209	7213	7214	7215	-1.800000e-01	
+7213	H41	SLES	1	29.9009	31.3715	-7.88644	HAL2	7212	0	0	0	9.000000e-02	
+7214	H42	SLES	1	31.0951	30.0366	-8.12346	HAL2	7212	0	0	0	9.000000e-02	
+7215	C5	SLES	1	30.9262	30.7303	-6.00704	CTL2	7212	7216	7217	7218	-1.800000e-01	
+7216	H51	SLES	1	30.7668	31.699	-5.46277	HAL2	7215	0	0	0	9.000000e-02	
+7217	H52	SLES	1	31.9457	30.3792	-5.69755	HAL2	7215	0	0	0	9.000000e-02	
+7218	C6	SLES	1	29.9703	29.7747	-5.43572	CTL2	7215	7219	7220	7221	-1.800000e-01	
+7219	H61	SLES	1	29.3992	30.3355	-4.64688	HAL2	7218	0	0	0	9.000000e-02	
+7220	H62	SLES	1	30.5812	29.0119	-4.88237	HAL2	7218	0	0	0	9.000000e-02	
+7221	C7	SLES	1	29.0081	29.0883	-6.41277	CTL2	7218	7222	7223	7224	-1.800000e-01	
+7222	H71	SLES	1	28.3165	29.7899	-6.93624	HAL2	7221	0	0	0	9.000000e-02	
+7223	H72	SLES	1	29.5132	28.4499	-7.17434	HAL2	7221	0	0	0	9.000000e-02	
+7224	C8	SLES	1	28.2557	28.2462	-5.44719	CTL2	7221	7225	7226	7227	-1.800000e-01	
+7225	H81	SLES	1	27.7949	28.9534	-4.70176	HAL2	7224	0	0	0	9.000000e-02	
+7226	H82	SLES	1	29.018	27.5852	-4.94476	HAL2	7224	0	0	0	9.000000e-02	
+7227	C9	SLES	1	27.1619	27.3524	-5.91794	CTL2	7224	7228	7229	7230	-1.800000e-01	
+7228	H91	SLES	1	26.3599	27.9502	-6.40578	HAL2	7227	0	0	0	9.000000e-02	
+7229	H92	SLES	1	27.5595	26.6078	-6.64373	HAL2	7227	0	0	0	9.000000e-02	
+7230	C10	SLES	1	26.7289	26.7301	-4.5921	CTL2	7227	7231	7232	7233	-1.800000e-01	
+7231	H10	SLES	1	26.4096	27.5365	-3.87795	HAL2	7230	0	0	0	9.000000e-02	
+7232	H10	SLES	1	27.6	26.2041	-4.11463	HAL2	7230	0	0	0	9.000000e-02	
+7233	C11	SLES	1	25.6086	25.7463	-4.69033	CTL2	7230	7234	7235	7236	-1.800000e-01	
+7234	H11	SLES	1	24.7396	26.2772	-5.14416	HAL2	7233	0	0	0	9.000000e-02	
+7235	H11	SLES	1	25.9372	24.9369	-5.38274	HAL2	7233	0	0	0	9.000000e-02	
+7236	C12	SLES	1	25.2834	25.2084	-3.29399	CTL3	7233	7237	7238	7239	-2.700000e-01	
+7237	H12	SLES	1	24.2407	25.4635	-3.02237	HAL3	7236	0	0	0	9.000000e-02	
+7238	H12	SLES	1	25.4467	24.1135	-3.26173	HAL3	7236	0	0	0	9.000000e-02	
+7239	H12	SLES	1	25.9375	25.6519	-2.50342	HAL3	7236	0	0	0	9.000000e-02	
+7240	NA	SLES	1	28.1474	48.2285	-14.3488	NA	0	0	0	0	1.000000e+00	
+7241	S	SLES	1	27.878	48.5272	-11.3467	SL	7242	7243	7244	7245	1.330000e+00	
+7242	OS1	SLES	1	27.2701	47.221	-11.6526	OSL	7241	7246	0	0	-2.800000e-01	
+7243	OS2	SLES	1	26.9733	49.1932	-12.257	O2L	7241	0	0	0	-6.500000e-01	
+7244	OS3	SLES	1	29.1344	48.1117	-11.9264	O2L	7241	0	0	0	-6.500000e-01	
+7245	OS4	SLES	1	27.7566	48.7205	-9.92902	O2L	7241	0	0	0	-6.500000e-01	
+7246	C2	SLES	1	26.7268	46.3172	-10.7756	CC32A	7242	7247	7248	7249	-1.100000e-01	
+7247	H2A	SLES	1	25.8653	46.7719	-10.219	HCA2	7246	0	0	0	9.000000e-02	
+7248	H2B	SLES	1	27.4984	45.9519	-10.047	HCA2	7246	0	0	0	9.000000e-02	
+7249	C1	SLES	1	26.2583	45.1908	-11.7218	CC32A	7246	7250	7251	7252	-1.000000e-02	
+7250	H1B	SLES	1	25.5127	45.5758	-12.4649	HCA2	7249	0	0	0	9.000000e-02	
+7251	H1A	SLES	1	27.1233	44.7521	-12.2772	HCA2	7249	0	0	0	9.000000e-02	
+7252	O1	SLES	1	25.6342	44.0746	-11.1751	OC30A	7249	7253	0	0	-3.400000e-01	
+7253	C2	SLES	1	25.4423	44.0407	-9.77261	CC32A	7252	7254	7255	7256	-1.000000e-02	
+7254	H2A	SLES	1	24.8128	44.9153	-9.44032	HCA2	7253	0	0	0	9.000000e-02	
+7255	H2B	SLES	1	26.4157	44.0808	-9.22987	HCA2	7253	0	0	0	9.000000e-02	
+7256	C1	SLES	1	24.6248	42.7178	-10.0013	CC32A	7253	7257	7258	7259	-1.000000e-02	
+7257	H1B	SLES	1	23.7296	43.1898	-9.57535	HCA2	7256	0	0	0	9.000000e-02	
+7258	H1A	SLES	1	25.5077	42.2925	-9.39969	HCA2	7256	0	0	0	9.000000e-02	
+7259	O1	SLES	1	24.1758	41.3979	-9.83306	OC30A	7256	7260	0	0	-3.400000e-01	
+7260	C1	SLES	1	23.6899	41.013	-8.55493	CTL2	7259	7261	7262	7263	-1.800000e-01	
+7261	H11	SLES	1	22.9582	41.7186	-8.07121	HAL2	7260	0	0	0	9.000000e-02	
+7262	H12	SLES	1	24.5394	40.88	-7.83863	HAL2	7260	0	0	0	9.000000e-02	
+7263	C2	SLES	1	23.0334	39.6859	-8.93285	CTL2	7260	7264	7265	7266	-1.800000e-01	
+7264	H21	SLES	1	22.1461	39.8023	-9.60057	HAL2	7263	0	0	0	9.000000e-02	
+7265	H22	SLES	1	23.7454	38.9616	-9.39849	HAL2	7263	0	0	0	9.000000e-02	
+7266	C3	SLES	1	22.5934	39.1526	-7.62968	CTL2	7263	7267	7268	7269	-1.800000e-01	
+7267	H31	SLES	1	21.8886	39.9285	-7.22391	HAL2	7266	0	0	0	9.000000e-02	
+7268	H32	SLES	1	23.534	39.0703	-7.01785	HAL2	7266	0	0	0	9.000000e-02	
+7269	C4	SLES	1	21.8967	37.8347	-7.52604	CTL2	7266	7270	7271	7272	-1.800000e-01	
+7270	H41	SLES	1	20.942	37.832	-8.10776	HAL2	7269	0	0	0	9.000000e-02	
+7271	H42	SLES	1	22.5361	37.0051	-7.90905	HAL2	7269	0	0	0	9.000000e-02	
+7272	C5	SLES	1	21.6975	37.8164	-6.0045	CTL2	7269	7273	7274	7275	-1.800000e-01	
+7273	H51	SLES	1	21.1104	38.7141	-5.67368	HAL2	7272	0	0	0	9.000000e-02	
+7274	H52	SLES	1	22.6848	37.896	-5.47797	HAL2	7272	0	0	0	9.000000e-02	
+7275	C6	SLES	1	21.019	36.6473	-5.43358	CTL2	7272	7276	7277	7278	-1.800000e-01	
+7276	H61	SLES	1	20.1387	37.0446	-4.85897	HAL2	7275	0	0	0	9.000000e-02	
+7277	H62	SLES	1	21.7175	36.2239	-4.66275	HAL2	7275	0	0	0	9.000000e-02	
+7278	C7	SLES	1	20.5745	35.5558	-6.41479	CTL2	7275	7279	7280	7281	-1.800000e-01	
+7279	H71	SLES	1	19.816	35.8965	-7.15869	HAL2	7278	0	0	0	9.000000e-02	
+7280	H72	SLES	1	21.4144	35.0657	-6.95972	HAL2	7278	0	0	0	9.000000e-02	
+7281	C8	SLES	1	19.9607	34.6086	-5.44855	CTL2	7278	7282	7283	7284	-1.800000e-01	
+7282	H81	SLES	1	19.1418	35.1768	-4.92438	HAL2	7281	0	0	0	9.000000e-02	
+7283	H82	SLES	1	20.7748	34.329	-4.72095	HAL2	7281	0	0	0	9.000000e-02	
+7284	C9	SLES	1	19.3571	33.3328	-5.92247	CTL2	7281	7285	7286	7287	-1.800000e-01	
+7285	H91	SLES	1	18.5245	33.5411	-6.63108	HAL2	7284	0	0	0	9.000000e-02	
+7286	H92	SLES	1	20.1263	32.7092	-6.43109	HAL2	7284	0	0	0	9.000000e-02	
+7287	C10	SLES	1	18.8859	32.7443	-4.59421	CTL2	7284	7288	7289	7290	-1.800000e-01	
+7288	H10	SLES	1	18.1702	33.4522	-4.09532	HAL2	7287	0	0	0	9.000000e-02	
+7289	H10	SLES	1	19.7599	32.6264	-3.89735	HAL2	7287	0	0	0	9.000000e-02	
+7290	C11	SLES	1	18.2087	31.4162	-4.69474	CTL2	7287	7291	7292	7293	-1.800000e-01	
+7291	H11	SLES	1	17.3299	31.542	-5.3692	HAL2	7290	0	0	0	9.000000e-02	
+7292	H11	SLES	1	18.9292	30.7112	-5.17051	HAL2	7290	0	0	0	9.000000e-02	
+7293	C12	SLES	1	17.7931	30.9527	-3.29569	CTL3	7290	7294	7295	7296	-2.700000e-01	
+7294	H12	SLES	1	16.6928	30.8394	-3.2447	HAL3	7293	0	0	0	9.000000e-02	
+7295	H12	SLES	1	18.3033	30.0026	-3.04371	HAL3	7293	0	0	0	9.000000e-02	
+7296	H12	SLES	1	18.0761	31.687	-2.50186	HAL3	7293	0	0	0	9.000000e-02	
+7297	NA	SLES	1	15.2233	53.7861	-14.2216	NA	0	0	0	0	1.000000e+00	
+7298	S	SLES	1	14.1738	54.1184	-11.3998	SL	7299	7300	7301	7302	1.330000e+00	
+7299	OS1	SLES	1	14.1346	52.6673	-11.6493	OSL	7298	7303	0	0	-2.800000e-01	
+7300	OS2	SLES	1	13.3367	54.3678	-12.5521	O2L	7298	0	0	0	-6.500000e-01	
+7301	OS3	SLES	1	15.5952	54.1541	-11.656	O2L	7298	0	0	0	-6.500000e-01	
+7302	OS4	SLES	1	13.6658	54.326	-10.0729	O2L	7298	0	0	0	-6.500000e-01	
+7303	C2	SLES	1	13.7408	51.6739	-10.7895	CC32A	7299	7304	7305	7306	-1.100000e-01	
+7304	H2A	SLES	1	12.6713	51.8157	-10.4814	HCA2	7303	0	0	0	9.000000e-02	
+7305	H2B	SLES	1	14.3971	51.6477	-9.8795	HCA2	7303	0	0	0	9.000000e-02	
+7306	C1	SLES	1	13.9174	50.4083	-11.656	CC32A	7303	7307	7308	7309	-1.000000e-02	
+7307	H1B	SLES	1	13.2814	50.4615	-12.5774	HCA2	7306	0	0	0	9.000000e-02	
+7308	H1A	SLES	1	14.9843	50.2829	-11.9643	HCA2	7306	0	0	0	9.000000e-02	
+7309	O1	SLES	1	13.5993	49.1714	-11.1055	OC30A	7306	7310	0	0	-3.400000e-01	
+7310	C2	SLES	1	13.1077	49.1412	-9.778	CC32A	7309	7311	7312	7313	-1.000000e-02	
+7311	H2A	SLES	1	12.1598	49.7463	-9.69562	HCA2	7310	0	0	0	9.000000e-02	
+7312	H2B	SLES	1	13.8539	49.556	-9.06056	HCA2	7310	0	0	0	9.000000e-02	
+7313	C1	SLES	1	12.865	47.6031	-9.99248	CC32A	7310	7314	7315	7316	-1.000000e-02	
+7314	H1B	SLES	1	11.7895	47.7422	-9.82023	HCA2	7313	0	0	0	9.000000e-02	
+7315	H1A	SLES	1	13.6728	47.5547	-9.17553	HCA2	7313	0	0	0	9.000000e-02	
+7316	O1	SLES	1	12.8641	46.2203	-9.7478	OC30A	7313	7317	0	0	-3.400000e-01	
+7317	C1	SLES	1	12.2528	45.7511	-8.55451	CTL2	7316	7318	7319	7320	-1.800000e-01	
+7318	H11	SLES	1	11.2335	46.1696	-8.32369	HAL2	7317	0	0	0	9.000000e-02	
+7319	H12	SLES	1	12.9042	45.9688	-7.67094	HAL2	7317	0	0	0	9.000000e-02	
+7320	C2	SLES	1	12.1932	44.2595	-8.8809	CTL2	7317	7321	7322	7323	-1.800000e-01	
+7321	H21	SLES	1	11.5016	44.0152	-9.72272	HAL2	7320	0	0	0	9.000000e-02	
+7322	H22	SLES	1	13.1966	43.8174	-9.0957	HAL2	7320	0	0	0	9.000000e-02	
+7323	C3	SLES	1	11.6681	43.6698	-7.63478	CTL2	7320	7324	7325	7326	-1.800000e-01	
+7324	H31	SLES	1	10.6678	44.1596	-7.48337	HAL2	7323	0	0	0	9.000000e-02	
+7325	H32	SLES	1	12.4097	43.9623	-6.84094	HAL2	7323	0	0	0	9.000000e-02	
+7326	C4	SLES	1	11.456	42.1965	-7.50292	CTL2	7323	7327	7328	7329	-1.800000e-01	
+7327	H41	SLES	1	10.7233	41.8214	-8.25931	HAL2	7326	0	0	0	9.000000e-02	
+7328	H42	SLES	1	12.4097	41.6343	-7.63837	HAL2	7326	0	0	0	9.000000e-02	
+7329	C5	SLES	1	10.9245	42.1843	-6.06331	CTL2	7326	7330	7331	7332	-1.800000e-01	
+7330	H51	SLES	1	10.0077	42.8261	-5.97685	HAL2	7329	0	0	0	9.000000e-02	
+7331	H52	SLES	1	11.6739	42.64	-5.36391	HAL2	7329	0	0	0	9.000000e-02	
+7332	C6	SLES	1	10.5692	40.8796	-5.49343	CTL2	7329	7333	7334	7335	-1.800000e-01	
+7333	H61	SLES	1	9.4979	40.962	-5.16416	HAL2	7332	0	0	0	9.000000e-02	
+7334	H62	SLES	1	11.1688	40.7752	-4.54954	HAL2	7332	0	0	0	9.000000e-02	
+7335	C7	SLES	1	10.764	39.6535	-6.3936	CTL2	7332	7336	7337	7338	-1.800000e-01	
+7336	H71	SLES	1	10.1316	39.6607	-7.31263	HAL2	7335	0	0	0	9.000000e-02	
+7337	H72	SLES	1	11.8231	39.4716	-6.69008	HAL2	7335	0	0	0	9.000000e-02	
+7338	C8	SLES	1	10.2998	38.5988	-5.45574	CTL2	7335	7339	7340	7341	-1.800000e-01	
+7339	H81	SLES	1	9.23829	38.8598	-5.18531	HAL2	7338	0	0	0	9.000000e-02	
+7340	H82	SLES	1	10.9661	38.6676	-4.54925	HAL2	7338	0	0	0	9.000000e-02	
+7341	C9	SLES	1	10.2935	37.1691	-5.87138	CTL2	7338	7342	7343	7344	-1.800000e-01	
+7342	H91	SLES	1	9.63016	37.0281	-6.75385	HAL2	7341	0	0	0	9.000000e-02	
+7343	H92	SLES	1	11.3249	36.8393	-6.12949	HAL2	7341	0	0	0	9.000000e-02	
+7344	C10	SLES	1	9.75282	36.5181	-4.6	CTL2	7341	7345	7346	7347	-1.800000e-01	
+7345	H10	SLES	1	8.74384	36.9453	-4.35154	HAL2	7344	0	0	0	9.000000e-02	
+7346	H10	SLES	1	10.4261	36.7576	-3.73234	HAL2	7344	0	0	0	9.000000e-02	
+7347	C11	SLES	1	9.60979	35.032	-4.66111	CTL2	7344	7348	7349	7350	-1.800000e-01	
+7348	H11	SLES	1	8.92427	34.7992	-5.509	HAL2	7347	0	0	0	9.000000e-02	
+7349	H11	SLES	1	10.6167	34.6105	-4.88654	HAL2	7347	0	0	0	9.000000e-02	
+7350	C12	SLES	1	9.06083	34.521	-3.32606	CTL3	7347	7351	7352	7353	-2.700000e-01	
+7351	H12	SLES	1	8.0848	34.0222	-3.48304	HAL3	7350	0	0	0	9.000000e-02	
+7352	H12	SLES	1	9.78889	33.8319	-2.85533	HAL3	7350	0	0	0	9.000000e-02	
+7353	H12	SLES	1	8.88381	35.3468	-2.59387	HAL3	7350	0	0	0	9.000000e-02	
+7354	NA	SLES	1	1.2519	55.996	-13.974	NA	0	0	0	0	1.000000e+00	
+7355	S	SLES	1	-0.48998	55.9022	-11.4978	SL	7356	7357	7358	7359	1.330000e+00	
+7356	OS1	SLES	1	0.0356554	54.5339	-11.6423	OSL	7355	7360	0	0	-2.800000e-01	
+7357	OS2	SLES	1	-1.06018	55.8537	-12.8257	O2L	7355	0	0	0	-6.500000e-01	
+7358	OS3	SLES	1	0.848698	56.4407	-11.4254	O2L	7355	0	0	0	-6.500000e-01	
+7359	OS4	SLES	1	-1.34	55.901	-10.3405	O2L	7355	0	0	0	-6.500000e-01	
+7360	C2	SLES	1	-0.183811	53.4551	-10.8242	CC32A	7356	7361	7362	7363	-1.100000e-01	
+7361	H2A	SLES	1	-1.27696	53.2063	-10.7792	HCA2	7360	0	0	0	9.000000e-02	
+7362	H2B	SLES	1	0.203164	53.6515	-9.78922	HCA2	7360	0	0	0	9.000000e-02	
+7363	C1	SLES	1	0.621073	52.344	-11.5322	CC32A	7360	7364	7365	7366	-1.000000e-02	
+7364	H1B	SLES	1	0.245908	52.1803	-12.5756	HCA2	7363	0	0	0	9.000000e-02	
+7365	H1A	SLES	1	1.7063	52.6073	-11.5792	HCA2	7363	0	0	0	9.000000e-02	
+7366	O1	SLES	1	0.6284	51.068	-10.9793	OC30A	7363	7367	0	0	-3.400000e-01	
+7367	C2	SLES	1	-0.124691	50.8501	-9.80017	CC32A	7366	7368	7369	7370	-1.000000e-02	
+7368	H2A	SLES	1	-1.21367	51.0804	-9.98066	HCA2	7367	0	0	0	9.000000e-02	
+7369	H2B	SLES	1	0.23748	51.493	-8.96407	HCA2	7367	0	0	0	9.000000e-02	
+7370	C1	SLES	1	0.238069	49.3281	-9.95063	CC32A	7367	7371	7372	7373	-1.000000e-02	
+7371	H1B	SLES	1	-0.827066	49.0763	-10.0387	HCA2	7370	0	0	0	9.000000e-02	
+7372	H1A	SLES	1	0.792486	49.5583	-8.96981	HCA2	7370	0	0	0	9.000000e-02	
+7373	O1	SLES	1	0.656792	48.0313	-9.61159	OC30A	7370	7374	0	0	-3.400000e-01	
+7374	C1	SLES	1	-0.0211082	47.362	-8.5578	CTL2	7373	7375	7376	7377	-1.800000e-01	
+7375	H11	SLES	1	-1.1458	47.3908	-8.59671	HAL2	7374	0	0	0	9.000000e-02	
+7376	H12	SLES	1	0.28348	47.7851	-7.56751	HAL2	7374	0	0	0	9.000000e-02	
+7377	C2	SLES	1	0.518503	45.9496	-8.7786	CTL2	7374	7378	7379	7380	-1.800000e-01	
+7378	H21	SLES	1	0.176663	45.487	-9.73557	HAL2	7377	0	0	0	9.000000e-02	
+7379	H22	SLES	1	1.63312	45.893	-8.72603	HAL2	7377	0	0	0	9.000000e-02	
+7380	C3	SLES	1	-0.0521241	45.1975	-7.64502	CTL2	7377	7381	7382	7383	-1.800000e-01	
+7381	H31	SLES	1	-1.16526	45.3006	-7.76194	HAL2	7380	0	0	0	9.000000e-02	
+7382	H32	SLES	1	0.329941	45.7234	-6.72678	HAL2	7380	0	0	0	9.000000e-02	
+7383	C4	SLES	1	0.233177	43.7427	-7.457	CTL2	7380	7384	7385	7386	-1.800000e-01	
+7384	H41	SLES	1	-0.121143	43.1421	-8.33076	HAL2	7383	0	0	0	9.000000e-02	
+7385	H42	SLES	1	1.32523	43.5553	-7.32988	HAL2	7383	0	0	0	9.000000e-02	
+7386	C5	SLES	1	-0.589096	43.5263	-6.17946	CTL2	7383	7387	7388	7389	-1.800000e-01	
+7387	H51	SLES	1	-1.66356	43.8018	-6.35161	HAL2	7386	0	0	0	9.000000e-02	
+7388	H52	SLES	1	-0.233893	44.2088	-5.36316	HAL2	7386	0	0	0	9.000000e-02	
+7389	C6	SLES	1	-0.596769	42.1734	-5.61118	CTL2	7386	7390	7391	7392	-1.800000e-01	
+7390	H61	SLES	1	-1.67606	41.8681	-5.54164	HAL2	7389	0	0	0	9.000000e-02	
+7391	H62	SLES	1	-0.242321	42.2761	-4.55046	HAL2	7389	0	0	0	9.000000e-02	
+7392	C7	SLES	1	0.219079	41.1061	-6.35063	CTL2	7389	7393	7394	7395	-1.800000e-01	
+7393	H71	SLES	1	-0.137471	40.9005	-7.38755	HAL2	7392	0	0	0	9.000000e-02	
+7394	H72	SLES	1	1.31388	41.3135	-6.3838	HAL2	7392	0	0	0	9.000000e-02	
+7395	C8	SLES	1	-0.0617829	39.9441	-5.46827	CTL2	7392	7396	7397	7398	-1.800000e-01	
+7396	H81	SLES	1	-1.1799	39.8102	-5.46678	HAL2	7395	0	0	0	9.000000e-02	
+7397	H82	SLES	1	0.302254	40.233	-4.44139	HAL2	7395	0	0	0	9.000000e-02	
+7398	C9	SLES	1	0.526095	38.6095	-5.76814	CTL2	7395	7399	7400	7401	-1.800000e-01	
+7399	H91	SLES	1	0.183926	38.2539	-6.76573	HAL2	7398	0	0	0	9.000000e-02	
+7400	H92	SLES	1	1.63769	38.6684	-5.75948	HAL2	7398	0	0	0	9.000000e-02	
+7401	C10	SLES	1	-0.0435056	37.7942	-4.60907	CTL2	7398	7402	7403	7404	-1.800000e-01	
+7402	H10	SLES	1	-1.1661	37.8345	-4.62914	HAL2	7401	0	0	0	9.000000e-02	
+7403	H10	SLES	1	0.277096	38.2456	-3.63086	HAL2	7401	0	0	0	9.000000e-02	
+7404	C11	SLES	1	0.355008	36.3543	-4.59174	CTL2	7401	7405	7406	7407	-1.800000e-01	
+7405	H11	SLES	1	0.0162057	35.9046	-5.55404	HAL2	7404	0	0	0	9.000000e-02	
+7406	H11	SLES	1	1.46831	36.3183	-4.55018	HAL2	7404	0	0	0	9.000000e-02	
+7407	C12	SLES	1	-0.285688	35.6662	-3.38302	CTL3	7404	7408	7409	7410	-2.700000e-01	
+7408	H12	SLES	1	-0.961353	34.8568	-3.72115	HAL3	7407	0	0	0	9.000000e-02	
+7409	H12	SLES	1	0.500563	35.2731	-2.70943	HAL3	7407	0	0	0	9.000000e-02	
+7410	H12	SLES	1	-0.906853	36.3674	-2.77318	HAL3	7407	0	0	0	9.000000e-02	
+7411	NA	SLES	1	-12.9514	54.6516	-13.6229	NA	0	0	0	0	1.000000e+00	
+7412	S	SLES	1	-15.063	53.7796	-11.6341	SL	7413	7414	7415	7416	1.330000e+00	
+7413	OS1	SLES	1	-14.0699	52.692	-11.6322	OSL	7412	7417	0	0	-2.800000e-01	
+7414	OS2	SLES	1	-15.2607	53.6348	-13.0591	O2L	7412	0	0	0	-6.500000e-01	
+7415	OS3	SLES	1	-14.055	54.7408	-11.2502	O2L	7412	0	0	0	-6.500000e-01	
+7416	OS4	SLES	1	-16.0976	53.3996	-10.7137	O2L	7412	0	0	0	-6.500000e-01	
+7417	C2	SLES	1	-14.0744	51.5468	-10.8774	CC32A	7413	7418	7419	7420	-1.100000e-01	
+7418	H2A	SLES	1	-14.9886	50.9328	-11.0921	HCA2	7417	0	0	0	9.000000e-02	
+7419	H2B	SLES	1	-14.0284	51.7882	-9.78234	HCA2	7417	0	0	0	9.000000e-02	
+7420	C1	SLES	1	-12.7903	50.8377	-11.3589	CC32A	7417	7421	7422	7423	-1.000000e-02	
+7421	H1B	SLES	1	-12.8351	50.6315	-12.4598	HCA2	7420	0	0	0	9.000000e-02	
+7422	H1A	SLES	1	-11.8878	51.4625	-11.1483	HCA2	7420	0	0	0	9.000000e-02	
+7423	O1	SLES	1	-12.4589	49.6058	-10.805	OC30A	7420	7424	0	0	-3.400000e-01	
+7424	C2	SLES	1	-13.334	49.055	-9.83763	CC32A	7423	7425	7426	7427	-1.000000e-02	
+7425	H2A	SLES	1	-14.3623	48.9073	-10.276	HCA2	7424	0	0	0	9.000000e-02	
+7426	H2B	SLES	1	-13.4229	49.7202	-8.94699	HCA2	7424	0	0	0	9.000000e-02	
+7427	C1	SLES	1	-12.4329	47.7677	-9.87863	CC32A	7424	7428	7429	7430	-1.000000e-02	
+7428	H1B	SLES	1	-13.2904	47.1705	-10.2158	HCA2	7427	0	0	0	9.000000e-02	
+7429	H1A	SLES	1	-12.2347	48.1026	-8.79654	HCA2	7427	0	0	0	9.000000e-02	
+7430	O1	SLES	1	-11.6722	46.6744	-9.4337	OC30A	7427	7431	0	0	-3.400000e-01	
+7431	C1	SLES	1	-12.2911	45.7365	-8.5646	CTL2	7430	7432	7433	7434	-1.800000e-01	
+7432	H11	SLES	1	-13.3129	45.3775	-8.87165	HAL2	7431	0	0	0	9.000000e-02	
+7433	H12	SLES	1	-12.3898	46.1648	-7.53537	HAL2	7431	0	0	0	9.000000e-02	
+7434	C2	SLES	1	-11.2522	44.6179	-8.63293	CTL2	7431	7435	7436	7437	-1.800000e-01	
+7435	H21	SLES	1	-11.181	44.1374	-9.63824	HAL2	7434	0	0	0	9.000000e-02	
+7436	H22	SLES	1	-10.2329	44.9464	-8.31468	HAL2	7434	0	0	0	9.000000e-02	
+7437	C3	SLES	1	-11.7627	43.6338	-7.65971	CTL2	7434	7438	7439	7440	-1.800000e-01	
+7438	H31	SLES	1	-12.7825	43.354	-8.04064	HAL2	7437	0	0	0	9.000000e-02	
+7439	H32	SLES	1	-11.811	44.1904	-6.68315	HAL2	7437	0	0	0	9.000000e-02	
+7440	C4	SLES	1	-11.0328	42.3577	-7.39141	CTL2	7437	7441	7442	7443	-1.800000e-01	
+7441	H41	SLES	1	-10.9431	41.7376	-8.31724	HAL2	7440	0	0	0	9.000000e-02	
+7442	H42	SLES	1	-10.0047	42.5505	-7.0046	HAL2	7440	0	0	0	9.000000e-02	
+7443	C5	SLES	1	-11.9936	41.777	-6.34503	CTL2	7440	7444	7445	7446	-1.800000e-01	
+7444	H51	SLES	1	-13.0266	41.676	-6.77242	HAL2	7443	0	0	0	9.000000e-02	
+7445	H52	SLES	1	-12.0983	42.4783	-5.47577	HAL2	7443	0	0	0	9.000000e-02	
+7446	C6	SLES	1	-11.6522	40.467	-5.77882	CTL2	7443	7447	7448	7449	-1.800000e-01	
+7447	H61	SLES	1	-12.5395	39.8033	-5.96571	HAL2	7446	0	0	0	9.000000e-02	
+7448	H62	SLES	1	-11.6085	40.6077	-4.66543	HAL2	7446	0	0	0	9.000000e-02	
+7449	C7	SLES	1	-10.3664	39.805	-6.28883	CTL2	7446	7450	7451	7452	-1.800000e-01	
+7450	H71	SLES	1	-10.3811	39.5656	-7.37837	HAL2	7449	0	0	0	9.000000e-02	
+7451	H72	SLES	1	-9.43876	40.3799	-6.06174	HAL2	7449	0	0	0	9.000000e-02	
+7452	C8	SLES	1	-10.4119	38.556	-5.48528	CTL2	7449	7453	7454	7455	-1.800000e-01	
+7453	H81	SLES	1	-11.3795	38.0441	-5.74958	HAL2	7452	0	0	0	9.000000e-02	
+7454	H82	SLES	1	-10.4176	38.8766	-4.40471	HAL2	7452	0	0	0	9.000000e-02	
+7455	C9	SLES	1	-9.33879	37.5328	-5.61978	CTL2	7452	7456	7457	7458	-1.800000e-01	
+7456	H91	SLES	1	-9.29638	37.1552	-6.66589	HAL2	7455	0	0	0	9.000000e-02	
+7457	H92	SLES	1	-8.35293	37.9715	-5.34628	HAL2	7455	0	0	0	9.000000e-02	
+7458	C10	SLES	1	-9.83177	36.488	-4.6208	CTL2	7455	7459	7460	7461	-1.800000e-01	
+7459	H10	SLES	1	-10.86	36.1391	-4.90921	HAL2	7458	0	0	0	9.000000e-02	
+7460	H10	SLES	1	-9.92319	36.9492	-3.59982	HAL2	7458	0	0	0	9.000000e-02	
+7461	C11	SLES	1	-8.96554	35.2775	-4.49134	CTL2	7458	7462	7463	7464	-1.800000e-01	
+7462	H11	SLES	1	-8.89486	34.8104	-5.50125	HAL2	7461	0	0	0	9.000000e-02	
+7463	H11	SLES	1	-7.9521	35.6256	-4.18434	HAL2	7461	0	0	0	9.000000e-02	
+7464	C12	SLES	1	-9.57929	34.3235	-3.46268	CTL3	7461	7465	7466	7467	-2.700000e-01	
+7465	H12	SLES	1	-9.82942	33.3575	-3.9428	HAL3	7464	0	0	0	9.000000e-02	
+7466	H12	SLES	1	-8.88049	34.178	-2.61594	HAL3	7464	0	0	0	9.000000e-02	
+7467	H12	SLES	1	-10.5295	34.7199	-3.02756	HAL3	7464	0	0	0	9.000000e-02	
+7468	NA	SLES	1	-26.5091	49.7276	-13.1922	NA	0	0	0	0	1.000000e+00	
+7469	S	SLES	1	-28.5192	47.9405	-11.7994	SL	7470	7471	7472	7473	1.330000e+00	
+7470	OS1	SLES	1	-27.2235	47.2637	-11.6197	OSL	7469	7474	0	0	-2.800000e-01	
+7471	OS2	SLES	1	-28.3608	47.9237	-13.2365	O2L	7469	0	0	0	-6.500000e-01	
+7472	OS3	SLES	1	-28.0237	49.1279	-11.1423	O2L	7469	0	0	0	-6.500000e-01	
+7473	OS4	SLES	1	-29.5102	47.1159	-11.167	O2L	7469	0	0	0	-6.500000e-01	
+7474	C2	SLES	1	-26.9674	46.0971	-10.9455	CC32A	7470	7475	7476	7477	-1.100000e-01	
+7475	H2A	SLES	1	-27.5364	45.2429	-11.3987	HCA2	7474	0	0	0	9.000000e-02	
+7476	H2B	SLES	1	-27.2325	46.1952	-9.85935	HCA2	7474	0	0	0	9.000000e-02	
+7477	C1	SLES	1	-25.4455	45.9345	-11.148	CC32A	7474	7478	7479	7480	-1.000000e-02	
+7478	H1B	SLES	1	-25.1909	45.8703	-12.2377	HCA2	7477	0	0	0	9.000000e-02	
+7479	H1A	SLES	1	-24.8904	46.7953	-10.7008	HCA2	7477	0	0	0	9.000000e-02	
+7480	O1	SLES	1	-24.8119	44.8271	-10.5945	OC30A	7477	7481	0	0	-3.400000e-01	
+7481	C2	SLES	1	-25.6055	43.8914	-9.88781	CC32A	7480	7482	7483	7484	-1.000000e-02	
+7482	H2A	SLES	1	-26.4011	43.462	-10.5616	HCA2	7481	0	0	0	9.000000e-02	
+7483	H2B	SLES	1	-26.1049	44.3652	-9.01047	HCA2	7481	0	0	0	9.000000e-02	
+7484	C1	SLES	1	-24.3132	43.0029	-9.78139	CC32A	7481	7485	7486	7487	-1.000000e-02	
+7485	H1B	SLES	1	-24.8119	42.1995	-10.3395	HCA2	7484	0	0	0	9.000000e-02	
+7486	H1A	SLES	1	-24.4706	43.2415	-8.66753	HCA2	7484	0	0	0	9.000000e-02	
+7487	O1	SLES	1	-23.3163	42.1844	-9.22627	OC30A	7484	7488	0	0	-3.400000e-01	
+7488	C1	SLES	1	-23.7175	40.9877	-8.57444	CTL2	7487	7489	7490	7491	-1.800000e-01	
+7489	H11	SLES	1	-24.4576	40.3466	-9.1298	HAL2	7488	0	0	0	9.000000e-02	
+7490	H12	SLES	1	-24.1684	41.2195	-7.57673	HAL2	7488	0	0	0	9.000000e-02	
+7491	C2	SLES	1	-22.3549	40.3067	-8.45382	CTL2	7488	7492	7493	7494	-1.800000e-01	
+7492	H21	SLES	1	-21.915	40.0139	-9.43735	HAL2	7491	0	0	0	9.000000e-02	
+7493	H22	SLES	1	-21.6082	40.9172	-7.88969	HAL2	7491	0	0	0	9.000000e-02	
+7494	C3	SLES	1	-22.6616	39.0902	-7.67784	CTL2	7491	7495	7496	7497	-1.800000e-01	
+7495	H31	SLES	1	-23.4136	38.5332	-8.30047	HAL2	7494	0	0	0	9.000000e-02	
+7496	H32	SLES	1	-23.1022	39.4654	-6.71302	HAL2	7494	0	0	0	9.000000e-02	
+7497	C4	SLES	1	-21.5915	38.1139	-7.31061	CTL2	7494	7498	7499	7500	-1.800000e-01	
+7498	H41	SLES	1	-21.1006	37.6869	-8.21968	HAL2	7497	0	0	0	9.000000e-02	
+7499	H42	SLES	1	-20.8019	38.592	-6.68469	HAL2	7497	0	0	0	9.000000e-02	
+7500	C5	SLES	1	-22.4684	37.111	-6.54875	CTL2	7497	7501	7502	7503	-1.800000e-01	
+7501	H51	SLES	1	-23.2874	36.7221	-7.21061	HAL2	7500	0	0	0	9.000000e-02	
+7502	H52	SLES	1	-22.9909	37.6159	-5.69405	HAL2	7500	0	0	0	9.000000e-02	
+7503	C6	SLES	1	-21.8	35.9327	-5.98492	CTL2	7500	7504	7505	7506	-1.800000e-01	
+7504	H61	SLES	1	-22.3321	35.0376	-6.40745	HAL2	7503	0	0	0	9.000000e-02	
+7505	H62	SLES	1	-22.0346	35.9338	-4.88663	HAL2	7503	0	0	0	9.000000e-02	
+7506	C7	SLES	1	-20.2878	35.8182	-6.21239	CTL2	7503	7507	7508	7509	-1.800000e-01	
+7507	H71	SLES	1	-19.996	35.7318	-7.2857	HAL2	7506	0	0	0	9.000000e-02	
+7508	H72	SLES	1	-19.695	36.639	-5.74586	HAL2	7506	0	0	0	9.000000e-02	
+7509	C8	SLES	1	-20.0415	34.5347	-5.50563	CTL2	7506	7510	7511	7512	-1.800000e-01	
+7510	H81	SLES	1	-20.6858	33.7639	-6.01446	HAL2	7509	0	0	0	9.000000e-02	
+7511	H82	SLES	1	-20.3793	34.6909	-4.4417	HAL2	7509	0	0	0	9.000000e-02	
+7512	C9	SLES	1	-18.6686	33.9627	-5.43642	CTL2	7509	7513	7514	7515	-1.800000e-01	
+7513	H91	SLES	1	-18.2838	33.7613	-6.46116	HAL2	7512	0	0	0	9.000000e-02	
+7514	H92	SLES	1	-17.9831	34.6703	-4.91805	HAL2	7512	0	0	0	9.000000e-02	
+7515	C10	SLES	1	-18.9428	32.6922	-4.6344	CTL2	7512	7516	7517	7518	-1.800000e-01	
+7516	H10	SLES	1	-19.6962	32.0559	-5.17266	HAL2	7515	0	0	0	9.000000e-02	
+7517	H10	SLES	1	-19.3973	32.9582	-3.64134	HAL2	7515	0	0	0	9.000000e-02	
+7518	C11	SLES	1	-17.7441	31.8413	-4.36676	CTL2	7515	7519	7520	7521	-1.800000e-01	
+7519	H11	SLES	1	-17.3087	31.5614	-5.35423	HAL2	7518	0	0	0	9.000000e-02	
+7520	H11	SLES	1	-17.0077	32.4695	-3.81397	HAL2	7518	0	0	0	9.000000e-02	
+7521	C12	SLES	1	-18.167	30.6106	-3.55963	CTL3	7518	7522	7523	7524	-2.700000e-01	
+7522	H12	SLES	1	-17.9509	29.6882	-4.13288	HAL3	7521	0	0	0	9.000000e-02	
+7523	H12	SLES	1	-17.6482	30.602	-2.58125	HAL3	7521	0	0	0	9.000000e-02	
+7524	H12	SLES	1	-19.2629	30.6011	-3.33969	HAL3	7521	0	0	0	9.000000e-02	
+7525	NA	SLES	1	-38.517	41.4131	-12.7112	NA	0	0	0	0	1.000000e+00	
+7526	S	SLES	1	-39.9357	38.8381	-11.9823	SL	7527	7528	7529	7530	1.330000e+00	
+7527	OS1	SLES	1	-38.5295	38.6146	-11.6056	OSL	7526	7531	0	0	-2.800000e-01	
+7528	OS2	SLES	1	-39.5534	39.131	-13.3457	O2L	7526	0	0	0	-6.500000e-01	
+7529	OS3	SLES	1	-40.0181	39.9863	-11.1092	O2L	7526	0	0	0	-6.500000e-01	
+7530	OS4	SLES	1	-40.6469	37.6306	-11.6695	O2L	7526	0	0	0	-6.500000e-01	
+7531	C2	SLES	1	-37.9787	37.5014	-11.0237	CC32A	7527	7532	7533	7534	-1.100000e-01	
+7532	H2A	SLES	1	-38.1176	36.6008	-11.6783	HCA2	7531	0	0	0	9.000000e-02	
+7533	H2B	SLES	1	-38.4321	37.3104	-10.015	HCA2	7531	0	0	0	9.000000e-02	
+7534	C1	SLES	1	-36.4905	37.8974	-10.9138	CC32A	7531	7535	7536	7537	-1.000000e-02	
+7535	H1B	SLES	1	-36.0585	38.117	-11.9245	HCA2	7534	0	0	0	9.000000e-02	
+7536	H1A	SLES	1	-36.3658	38.8006	-10.2674	HCA2	7534	0	0	0	9.000000e-02	
+7537	O1	SLES	1	-35.5954	36.9871	-10.3622	OC30A	7534	7538	0	0	-3.400000e-01	
+7538	C2	SLES	1	-36.0971	35.7297	-9.94729	CC32A	7537	7539	7540	7541	-1.000000e-02	
+7539	H2A	SLES	1	-36.5629	35.1852	-10.8179	HCA2	7538	0	0	0	9.000000e-02	
+7540	H2B	SLES	1	-36.8684	35.8447	-9.15019	HCA2	7538	0	0	0	9.000000e-02	
+7541	C1	SLES	1	-34.6053	35.3222	-9.66554	CC32A	7538	7542	7543	7544	-1.000000e-02	
+7542	H1B	SLES	1	-34.6813	34.5107	-10.4013	HCA2	7541	0	0	0	9.000000e-02	
+7543	H1A	SLES	1	-35.0153	35.2923	-8.59157	HCA2	7541	0	0	0	9.000000e-02	
+7544	O1	SLES	1	-33.4821	34.8007	-9.00342	OC30A	7541	7545	0	0	-3.400000e-01	
+7545	C1	SLES	1	-33.5199	33.4432	-8.58664	CTL2	7544	7546	7547	7548	-1.800000e-01	
+7546	H11	SLES	1	-33.8769	32.7004	-9.35354	HAL2	7545	0	0	0	9.000000e-02	
+7547	H12	SLES	1	-34.1782	33.3292	-7.68875	HAL2	7545	0	0	0	9.000000e-02	
+7548	C2	SLES	1	-32.0414	33.2488	-8.25346	CTL2	7545	7549	7550	7551	-1.800000e-01	
+7549	H21	SLES	1	-31.3733	33.3	-9.1466	HAL2	7548	0	0	0	9.000000e-02	
+7550	H22	SLES	1	-31.6687	33.9638	-7.48001	HAL2	7548	0	0	0	9.000000e-02	
+7551	C3	SLES	1	-32.0052	31.8825	-7.69817	CTL2	7548	7552	7553	7554	-1.800000e-01	
+7552	H31	SLES	1	-32.3929	31.2256	-8.52373	HAL2	7551	0	0	0	9.000000e-02	
+7553	H32	SLES	1	-32.7008	31.9106	-6.81436	HAL2	7551	0	0	0	9.000000e-02	
+7554	C4	SLES	1	-30.7274	31.273	-7.22013	CTL2	7551	7555	7556	7557	-1.800000e-01	
+7555	H41	SLES	1	-29.9757	31.204	-8.04472	HAL2	7554	0	0	0	9.000000e-02	
+7556	H42	SLES	1	-30.277	31.8689	-6.39196	HAL2	7554	0	0	0	9.000000e-02	
+7557	C5	SLES	1	-31.2898	29.9157	-6.77673	CTL2	7554	7558	7559	7560	-1.800000e-01	
+7558	H51	SLES	1	-31.7938	29.3988	-7.63631	HAL2	7557	0	0	0	9.000000e-02	
+7559	H52	SLES	1	-32.0901	30.0558	-6.00315	HAL2	7557	0	0	0	9.000000e-02	
+7560	C6	SLES	1	-30.3386	28.9496	-6.21544	CTL2	7557	7561	7562	7563	-1.800000e-01	
+7561	H61	SLES	1	-30.4338	28.018	-6.83676	HAL2	7560	0	0	0	9.000000e-02	
+7562	H62	SLES	1	-30.7307	28.6768	-5.19898	HAL2	7560	0	0	0	9.000000e-02	
+7563	C7	SLES	1	-28.8728	29.3912	-6.12653	CTL2	7560	7564	7565	7566	-1.800000e-01	
+7564	H71	SLES	1	-28.4013	29.5998	-7.11586	HAL2	7563	0	0	0	9.000000e-02	
+7565	H72	SLES	1	-28.7021	30.2665	-5.45767	HAL2	7563	0	0	0	9.000000e-02	
+7566	C8	SLES	1	-28.2938	28.1608	-5.52791	CTL2	7563	7567	7568	7569	-1.800000e-01	
+7567	H81	SLES	1	-28.5232	27.322	-6.24337	HAL2	7566	0	0	0	9.000000e-02	
+7568	H82	SLES	1	-28.8314	28.0031	-4.54985	HAL2	7566	0	0	0	9.000000e-02	
+7569	C9	SLES	1	-26.8372	28.0798	-5.23056	CTL2	7566	7570	7571	7572	-1.800000e-01	
+7570	H91	SLES	1	-26.2463	28.2045	-6.16546	HAL2	7569	0	0	0	9.000000e-02	
+7571	H92	SLES	1	-26.5486	28.8722	-4.50398	HAL2	7569	0	0	0	9.000000e-02	
+7572	C10	SLES	1	-26.7558	26.6699	-4.64894	CTL2	7569	7573	7574	7575	-1.800000e-01	
+7573	H10	SLES	1	-27.1294	25.9241	-5.40154	HAL2	7572	0	0	0	9.000000e-02	
+7574	H10	SLES	1	-27.4289	26.5872	-3.75259	HAL2	7572	0	0	0	9.000000e-02	
+7575	C11	SLES	1	-25.3895	26.2372	-4.22649	CTL2	7572	7576	7577	7578	-1.800000e-01	
+7576	H11	SLES	1	-24.7296	26.2997	-5.12299	HAL2	7575	0	0	0	9.000000e-02	
+7577	H11	SLES	1	-25.0307	26.9671	-3.46429	HAL2	7575	0	0	0	9.000000e-02	
+7578	C12	SLES	1	-25.4598	24.8134	-3.66726	CTL3	7575	7579	7580	7581	-2.700000e-01	
+7579	H12	SLES	1	-24.8342	24.1343	-4.27844	HAL3	7578	0	0	0	9.000000e-02	
+7580	H12	SLES	1	-25.1377	24.8056	-2.60771	HAL3	7578	0	0	0	9.000000e-02	
+7581	H12	SLES	1	-26.4973	24.398	-3.68828	HAL3	7578	0	0	0	9.000000e-02	
+7582	NA	SLES	1	-48.1008	30.138	-12.2128	NA	0	0	0	0	1.000000e+00	
+7583	S	SLES	1	-48.557	27.1439	-12.1705	SL	7584	7585	7586	7587	1.330000e+00	
+7584	OS1	SLES	1	-47.2158	27.3302	-11.5909	OSL	7583	7588	0	0	-2.800000e-01	
+7585	OS2	SLES	1	-48.161	27.8314	-13.3793	O2L	7583	0	0	0	-6.500000e-01	
+7586	OS3	SLES	1	-49.1458	27.9838	-11.1531	O2L	7583	0	0	0	-6.500000e-01	
+7587	OS4	SLES	1	-48.8102	25.7306	-12.187	O2L	7583	0	0	0	-6.500000e-01	
+7588	C2	SLES	1	-46.3651	26.3694	-11.1068	CC32A	7584	7589	7590	7591	-1.100000e-01	
+7589	H2A	SLES	1	-46.0949	25.6358	-11.9117	HCA2	7588	0	0	0	9.000000e-02	
+7590	H2B	SLES	1	-46.8252	25.827	-10.2387	HCA2	7588	0	0	0	9.000000e-02	
+7591	C1	SLES	1	-45.1442	27.2084	-10.6723	CC32A	7588	7592	7593	7594	-1.000000e-02	
+7592	H1B	SLES	1	-44.7141	27.7702	-11.5416	HCA2	7591	0	0	0	9.000000e-02	
+7593	H1A	SLES	1	-45.4277	27.9413	-9.87745	HCA2	7591	0	0	0	9.000000e-02	
+7594	O1	SLES	1	-44.0454	26.5557	-10.1239	OC30A	7591	7595	0	0	-3.400000e-01	
+7595	C2	SLES	1	-44.0978	25.1452	-10.012	CC32A	7594	7596	7597	7598	-1.000000e-02	
+7596	H2A	SLES	1	-44.2358	24.6748	-11.0275	HCA2	7595	0	0	0	9.000000e-02	
+7597	H2B	SLES	1	-44.9402	24.8222	-9.35663	HCA2	7595	0	0	0	9.000000e-02	
+7598	C1	SLES	1	-42.6002	25.2115	-9.53896	CC32A	7595	7599	7600	7601	-1.000000e-02	
+7599	H1B	SLES	1	-42.2953	24.5982	-10.3971	HCA2	7598	0	0	0	9.000000e-02	
+7600	H1A	SLES	1	-43.0859	24.8177	-8.57384	HCA2	7598	0	0	0	9.000000e-02	
+7601	O1	SLES	1	-41.4437	24.9686	-8.78035	OC30A	7598	7602	0	0	-3.400000e-01	
+7602	C1	SLES	1	-41.0308	23.6213	-8.60038	CTL2	7601	7603	7604	7605	-1.800000e-01	
+7603	H11	SLES	1	-41.0074	22.9834	-9.52764	HAL2	7602	0	0	0	9.000000e-02	
+7604	H12	SLES	1	-41.6963	23.1046	-7.86382	HAL2	7602	0	0	0	9.000000e-02	
+7605	C2	SLES	1	-39.6285	23.8678	-8.04551	CTL2	7602	7606	7607	7608	-1.800000e-01	
+7606	H21	SLES	1	-38.9316	24.3292	-8.7858	HAL2	7605	0	0	0	9.000000e-02	
+7607	H22	SLES	1	-39.628	24.4841	-7.11357	HAL2	7605	0	0	0	9.000000e-02	
+7608	C3	SLES	1	-39.1591	22.5079	-7.71933	CTL2	7605	7609	7610	7611	-1.800000e-01	
+7609	H31	SLES	1	-39.1889	21.9509	-8.6952	HAL2	7608	0	0	0	9.000000e-02	
+7610	H32	SLES	1	-39.9093	22.1119	-6.98026	HAL2	7608	0	0	0	9.000000e-02	
+7611	C4	SLES	1	-37.8074	22.2752	-7.12611	CTL2	7608	7612	7613	7614	-1.800000e-01	
+7612	H41	SLES	1	-36.9969	22.6398	-7.80429	HAL2	7611	0	0	0	9.000000e-02	
+7613	H42	SLES	1	-37.6978	22.7966	-6.14635	HAL2	7611	0	0	0	9.000000e-02	
+7614	C5	SLES	1	-37.8829	20.7466	-7.01343	CTL2	7611	7615	7616	7617	-1.800000e-01	
+7615	H51	SLES	1	-38.0674	20.2864	-8.0205	HAL2	7614	0	0	0	9.000000e-02	
+7616	H52	SLES	1	-38.7586	20.4418	-6.38198	HAL2	7614	0	0	0	9.000000e-02	
+7617	C6	SLES	1	-36.7129	20.0593	-6.45466	CTL2	7614	7618	7619	7620	-1.800000e-01	
+7618	H61	SLES	1	-36.3946	19.305	-7.22439	HAL2	7617	0	0	0	9.000000e-02	
+7619	H62	SLES	1	-37.0875	19.4609	-5.5812	HAL2	7617	0	0	0	9.000000e-02	
+7620	C7	SLES	1	-35.527	20.9373	-6.0371	CTL2	7617	7621	7622	7623	-1.800000e-01	
+7621	H71	SLES	1	-35.0587	21.4977	-6.88042	HAL2	7620	0	0	0	9.000000e-02	
+7622	H72	SLES	1	-35.7602	21.6553	-5.21683	HAL2	7620	0	0	0	9.000000e-02	
+7623	C8	SLES	1	-34.6094	19.8748	-5.55062	CTL2	7620	7624	7625	7626	-1.800000e-01	
+7624	H81	SLES	1	-34.4387	19.1806	-6.42069	HAL2	7623	0	0	0	9.000000e-02	
+7625	H82	SLES	1	-35.1562	19.3414	-4.72179	HAL2	7623	0	0	0	9.000000e-02	
+7626	C9	SLES	1	-33.2647	20.2257	-5.01622	CTL2	7623	7627	7628	7629	-1.800000e-01	
+7627	H91	SLES	1	-32.6614	20.7375	-5.79897	HAL2	7626	0	0	0	9.000000e-02	
+7628	H92	SLES	1	-33.3651	20.8948	-4.13227	HAL2	7626	0	0	0	9.000000e-02	
+7629	C10	SLES	1	-32.7404	18.8353	-4.66343	CTL2	7626	7630	7631	7632	-1.800000e-01	
+7630	H10	SLES	1	-32.7329	18.1859	-5.58024	HAL2	7629	0	0	0	9.000000e-02	
+7631	H10	SLES	1	-33.431	18.3426	-3.92598	HAL2	7629	0	0	0	9.000000e-02	
+7632	C11	SLES	1	-31.3652	18.8064	-4.08009	CTL2	7629	7633	7634	7635	-1.800000e-01	
+7633	H11	SLES	1	-30.6795	19.276	-4.82329	HAL2	7632	0	0	0	9.000000e-02	
+7634	H11	SLES	1	-31.3818	19.4341	-3.15915	HAL2	7632	0	0	0	9.000000e-02	
+7635	C12	SLES	1	-30.9737	17.357	-3.77822	CTL3	7632	7636	7637	7638	-2.700000e-01	
+7636	H12	SLES	1	-30.0814	17.0739	-4.36955	HAL3	7635	0	0	0	9.000000e-02	
+7637	H12	SLES	1	-30.7885	17.2322	-2.69353	HAL3	7635	0	0	0	9.000000e-02	
+7638	H12	SLES	1	-31.7803	16.6323	-4.0496	HAL3	7635	0	0	0	9.000000e-02	
+7639	NA	SLES	1	-54.4906	16.5803	-11.7309	NA	0	0	0	0	1.000000e+00	
+7640	S	SLES	1	-53.8407	13.6877	-12.3511	SL	7641	7642	7643	7644	1.330000e+00	
+7641	OS1	SLES	1	-52.6873	14.1766	-11.5766	OSL	7640	7645	0	0	-2.800000e-01	
+7642	OS2	SLES	1	-53.6583	14.7314	-13.3351	O2L	7640	0	0	0	-6.500000e-01	
+7643	OS3	SLES	1	-54.7426	14.0151	-11.271	O2L	7640	0	0	0	-6.500000e-01	
+7644	OS4	SLES	1	-53.5674	12.318	-12.6842	O2L	7640	0	0	0	-6.500000e-01	
+7645	C2	SLES	1	-51.5733	13.4763	-11.1892	CC32A	7641	7646	7647	7648	-1.100000e-01	
+7646	H2A	SLES	1	-51.0172	13.088	-12.083	HCA2	7645	0	0	0	9.000000e-02	
+7647	H2B	SLES	1	-51.8506	12.6229	-10.5151	HCA2	7645	0	0	0	9.000000e-02	
+7648	C1	SLES	1	-50.7595	14.5532	-10.4398	CC32A	7645	7649	7650	7651	-1.000000e-02	
+7649	H1B	SLES	1	-50.5171	15.4144	-11.115	HCA2	7648	0	0	0	9.000000e-02	
+7650	H1A	SLES	1	-51.3271	14.9388	-9.55763	HCA2	7648	0	0	0	9.000000e-02	
+7651	O1	SLES	1	-49.5284	14.2028	-9.89578	OC30A	7648	7652	0	0	-3.400000e-01	
+7652	C2	SLES	1	-49.0755	12.8737	-10.0776	CC32A	7651	7653	7654	7655	-1.000000e-02	
+7653	H2A	SLES	1	-48.9839	12.636	-11.176	HCA2	7652	0	0	0	9.000000e-02	
+7654	H2B	SLES	1	-49.7771	12.1402	-9.61572	HCA2	7652	0	0	0	9.000000e-02	
+7655	C1	SLES	1	-47.7278	13.3312	-9.4103	CC32A	7652	7656	7657	7658	-1.000000e-02	
+7656	H1B	SLES	1	-47.1799	13.0767	-10.3272	HCA2	7655	0	0	0	9.000000e-02	
+7657	H1A	SLES	1	-48.0872	12.5818	-8.61555	HCA2	7655	0	0	0	9.000000e-02	
+7658	O1	SLES	1	-46.601	13.3245	-8.57226	OC30A	7655	7659	0	0	-3.400000e-01	
+7659	C1	SLES	1	-45.7407	12.1949	-8.61472	CTL2	7658	7660	7661	7662	-1.800000e-01	
+7660	H11	SLES	1	-45.4429	11.8387	-9.64022	HAL2	7659	0	0	0	9.000000e-02	
+7661	H12	SLES	1	-46.212	11.326	-8.08998	HAL2	7659	0	0	0	9.000000e-02	
+7662	C2	SLES	1	-44.5508	12.7652	-7.84415	CTL2	7659	7663	7664	7665	-1.800000e-01	
+7663	H21	SLES	1	-44.0302	13.5953	-8.37954	HAL2	7662	0	0	0	9.000000e-02	
+7664	H22	SLES	1	-44.8188	13.1087	-6.81533	HAL2	7662	0	0	0	9.000000e-02	
+7665	C3	SLES	1	-43.6406	11.6089	-7.73986	CTL2	7662	7666	7667	7668	-1.800000e-01	
+7666	H31	SLES	1	-43.419	11.3198	-8.8032	HAL2	7665	0	0	0	9.000000e-02	
+7667	H32	SLES	1	-44.2343	10.8208	-7.19941	HAL2	7665	0	0	0	9.000000e-02	
+7668	C4	SLES	1	-42.3274	11.7165	-7.03498	CTL2	7665	7669	7670	7671	-1.800000e-01	
+7669	H41	SLES	1	-41.6693	12.4823	-7.51477	HAL2	7668	0	0	0	9.000000e-02	
+7670	H42	SLES	1	-42.462	11.9995	-5.96461	HAL2	7668	0	0	0	9.000000e-02	
+7671	C5	SLES	1	-41.8535	10.2717	-7.24273	CTL2	7668	7672	7673	7674	-1.800000e-01	
+7672	H51	SLES	1	-41.8092	10.0256	-8.33702	HAL2	7671	0	0	0	9.000000e-02	
+7673	H52	SLES	1	-42.5915	9.54928	-6.80473	HAL2	7671	0	0	0	9.000000e-02	
+7674	C6	SLES	1	-40.5443	9.91157	-6.68629	CTL2	7671	7675	7676	7677	-1.800000e-01	
+7675	H61	SLES	1	-39.9376	9.5124	-7.54391	HAL2	7674	0	0	0	9.000000e-02	
+7676	H62	SLES	1	-40.7219	9.03484	-6.00723	HAL2	7674	0	0	0	9.000000e-02	
+7677	C7	SLES	1	-39.7761	11.016	-5.95019	CTL2	7674	7678	7679	7680	-1.800000e-01	
+7678	H71	SLES	1	-39.499	11.8828	-6.59542	HAL2	7677	0	0	0	9.000000e-02	
+7679	H72	SLES	1	-40.2929	11.399	-5.03974	HAL2	7677	0	0	0	9.000000e-02	
+7680	C8	SLES	1	-38.5634	10.2452	-5.5722	CTL2	7677	7681	7682	7683	-1.800000e-01	
+7681	H81	SLES	1	-38.1109	9.87426	-6.53436	HAL2	7680	0	0	0	9.000000e-02	
+7682	H82	SLES	1	-38.9227	9.37977	-4.94579	HAL2	7680	0	0	0	9.000000e-02	
+7683	C9	SLES	1	-37.4637	10.8959	-4.808	CTL2	7680	7684	7685	7686	-1.800000e-01	
+7684	H91	SLES	1	-37.0463	11.7501	-5.38666	HAL2	7683	0	0	0	9.000000e-02	
+7685	H92	SLES	1	-37.8423	11.2646	-3.82826	HAL2	7683	0	0	0	9.000000e-02	
+7686	C10	SLES	1	-36.4928	9.72423	-4.67687	CTL2	7683	7687	7688	7689	-1.800000e-01	
+7687	H10	SLES	1	-36.2061	9.34976	-5.6966	HAL2	7686	0	0	0	9.000000e-02	
+7688	H10	SLES	1	-36.996	8.86848	-4.1497	HAL2	7686	0	0	0	9.000000e-02	
+7689	C11	SLES	1	-35.2303	10.0278	-3.93754	CTL2	7686	7690	7691	7692	-1.800000e-01	
+7690	H11	SLES	1	-34.7231	10.8622	-4.47556	HAL2	7689	0	0	0	9.000000e-02	
+7691	H11	SLES	1	-35.5179	10.3785	-2.91933	HAL2	7689	0	0	0	9.000000e-02	
+7692	C12	SLES	1	-34.3594	8.76933	-3.88496	CTL3	7689	7693	7694	7695	-2.700000e-01	
+7693	H12	SLES	1	-33.3965	8.95243	-4.40002	HAL3	7692	0	0	0	9.000000e-02	
+7694	H12	SLES	1	-34.1965	8.46446	-2.83284	HAL3	7692	0	0	0	9.000000e-02	
+7695	H12	SLES	1	-34.8366	7.899	-4.399	HAL3	7692	0	0	0	9.000000e-02	
+7696	NA	SLES	1	-57.1043	1.64418	-11.2983	NA	0	0	0	0	1.000000e+00	
+7697	S	SLES	1	-55.4822	-0.607557	-12.5118	SL	7698	7699	7700	7701	1.330000e+00	
+7698	OS1	SLES	1	-54.5665	0.0495181	-11.5636	OSL	7697	7702	0	0	-2.800000e-01	
+7699	OS2	SLES	1	-55.6921	0.637759	-13.2159	O2L	7697	0	0	0	-6.500000e-01	
+7700	OS3	SLES	1	-56.4285	-0.880562	-11.4548	O2L	7697	0	0	0	-6.500000e-01	
+7701	OS4	SLES	1	-54.7467	-1.67631	-13.1272	O2L	7697	0	0	0	-6.500000e-01	
+7702	C2	SLES	1	-53.2725	-0.293442	-11.2651	CC32A	7698	7703	7704	7705	-1.100000e-01	
+7703	H2A	SLES	1	-52.6258	-0.239842	-12.1805	HCA2	7702	0	0	0	9.000000e-02	
+7704	H2B	SLES	1	-53.2223	-1.32482	-10.8255	HCA2	7702	0	0	0	9.000000e-02	
+7705	C1	SLES	1	-52.8824	0.785828	-10.2324	CC32A	7702	7706	7707	7708	-1.000000e-02	
+7706	H1B	SLES	1	-52.968	1.81251	-10.6739	HCA2	7705	0	0	0	9.000000e-02	
+7707	H1A	SLES	1	-53.539	0.728524	-9.32971	HCA2	7705	0	0	0	9.000000e-02	
+7708	O1	SLES	1	-51.6006	0.763312	-9.69348	OC30A	7705	7709	0	0	-3.400000e-01	
+7709	C2	SLES	1	-50.7096	-0.242648	-10.1396	CC32A	7708	7710	7711	7712	-1.000000e-02	
+7710	H2A	SLES	1	-50.5531	-0.164001	-11.2535	HCA2	7709	0	0	0	9.000000e-02	
+7711	H2B	SLES	1	-51.1013	-1.26114	-9.90981	HCA2	7709	0	0	0	9.000000e-02	
+7712	C1	SLES	1	-49.6024	0.478817	-9.28831	CC32A	7709	7713	7714	7715	-1.000000e-02	
+7713	H1B	SLES	1	-49.0111	0.65649	-10.1963	HCA2	7712	0	0	0	9.000000e-02	
+7714	H1A	SLES	1	-49.6643	-0.515444	-8.71386	HCA2	7712	0	0	0	9.000000e-02	
+7715	O1	SLES	1	-48.5359	0.661847	-8.39332	OC30A	7712	7716	0	0	-3.400000e-01	
+7716	C1	SLES	1	-47.3327	-0.0556061	-8.62868	CTL2	7715	7717	7718	7719	-1.800000e-01	
+7717	H11	SLES	1	-46.9406	-0.0306716	-9.68363	HAL2	7716	0	0	0	9.000000e-02	
+7718	H12	SLES	1	-47.4603	-1.13244	-8.35185	HAL2	7716	0	0	0	9.000000e-02	
+7719	C2	SLES	1	-46.4116	0.688909	-7.6631	CTL2	7716	7720	7721	7722	-1.800000e-01	
+7720	H21	SLES	1	-46.2243	1.75006	-7.95551	HAL2	7719	0	0	0	9.000000e-02	
+7721	H22	SLES	1	-46.7713	0.661981	-6.60563	HAL2	7719	0	0	0	9.000000e-02	
+7722	C3	SLES	1	-45.1505	-0.0705721	-7.75838	CTL2	7719	7723	7724	7725	-1.800000e-01	
+7723	H31	SLES	1	-44.8539	-0.00200562	-8.84036	HAL2	7722	0	0	0	9.000000e-02	
+7724	H32	SLES	1	-45.421	-1.1202	-7.45688	HAL2	7722	0	0	0	9.000000e-02	
+7725	C4	SLES	1	-43.9515	0.312422	-6.95293	CTL2	7722	7726	7727	7728	-1.800000e-01	
+7726	H41	SLES	1	-43.6122	1.34952	-7.19588	HAL2	7725	0	0	0	9.000000e-02	
+7727	H42	SLES	1	-44.1645	0.266707	-5.85912	HAL2	7725	0	0	0	9.000000e-02	
+7728	C5	SLES	1	-43.0004	-0.785032	-7.44899	CTL2	7725	7729	7730	7731	-1.800000e-01	
+7729	H51	SLES	1	-42.8853	-0.731426	-8.56429	HAL2	7728	0	0	0	9.000000e-02	
+7730	H52	SLES	1	-43.4303	-1.8004	-7.2426	HAL2	7728	0	0	0	9.000000e-02	
+7731	C6	SLES	1	-41.6418	-0.792326	-6.89454	CTL2	7728	7732	7733	7734	-1.800000e-01	
+7732	H61	SLES	1	-40.9436	-0.739757	-7.77357	HAL2	7731	0	0	0	9.000000e-02	
+7733	H62	SLES	1	-41.4901	-1.81162	-6.44805	HAL2	7731	0	0	0	9.000000e-02	
+7734	C7	SLES	1	-41.3044	0.29928	-5.87173	CTL2	7731	7735	7736	7737	-1.800000e-01	
+7735	H71	SLES	1	-41.3591	1.33595	-6.2803	HAL2	7734	0	0	0	9.000000e-02	
+7736	H72	SLES	1	-41.9122	0.250531	-4.93847	HAL2	7734	0	0	0	9.000000e-02	
+7737	C8	SLES	1	-39.8932	-0.0712677	-5.59119	CTL2	7734	7738	7739	7740	-1.800000e-01	
+7738	H81	SLES	1	-39.3505	-0.0213796	-6.57661	HAL2	7737	0	0	0	9.000000e-02	
+7739	H82	SLES	1	-39.916	-1.13052	-5.20661	HAL2	7737	0	0	0	9.000000e-02	
+7740	C9	SLES	1	-39.085	0.716524	-4.62011	CTL2	7737	7741	7742	7743	-1.800000e-01	
+7741	H91	SLES	1	-39.0033	1.77424	-4.95661	HAL2	7740	0	0	0	9.000000e-02	
+7742	H92	SLES	1	-39.5576	0.685989	-3.61268	HAL2	7740	0	0	0	9.000000e-02	
+7743	C10	SLES	1	-37.7614	-0.0423176	-4.68836	CTL2	7740	7744	7745	7746	-1.800000e-01	
+7744	H10	SLES	1	-37.3732	-0.0391775	-5.74268	HAL2	7743	0	0	0	9.000000e-02	
+7745	H10	SLES	1	-37.9235	-1.11881	-4.40851	HAL2	7743	0	0	0	9.000000e-02	
+7746	C11	SLES	1	-36.6787	0.492708	-3.80855	CTL2	7743	7747	7748	7749	-1.800000e-01	
+7747	H11	SLES	1	-36.5054	1.55386	-4.1035	HAL2	7746	0	0	0	9.000000e-02	
+7748	H11	SLES	1	-37.0593	0.468091	-2.76118	HAL2	7746	0	0	0	9.000000e-02	
+7749	C12	SLES	1	-35.4189	-0.360704	-3.9802	CTL3	7746	7750	7751	7752	-2.700000e-01	
+7750	H12	SLES	1	-34.5889	0.261463	-4.36777	HAL3	7749	0	0	0	9.000000e-02	
+7751	H12	SLES	1	-35.1461	-0.832578	-3.01617	HAL3	7749	0	0	0	9.000000e-02	
+7752	H12	SLES	1	-35.5641	-1.19245	-4.71268	HAL3	7749	0	0	0	9.000000e-02	
+7753	NA	SLES	1	-55.6273	-13.5965	-10.9446	NA	0	0	0	0	1.000000e+00	
+7754	S	SLES	1	-53.4206	-14.7903	-12.6417	SL	7755	7756	7757	7758	1.330000e+00	
+7755	OS1	SLES	1	-52.7215	-14.0867	-11.5529	OSL	7754	7759	0	0	-2.800000e-01	
+7756	OS2	SLES	1	-54.0992	-13.574	-13.0301	O2L	7754	0	0	0	-6.500000e-01	
+7757	OS3	SLES	1	-54.1338	-15.6131	-11.6921	O2L	7754	0	0	0	-6.500000e-01	
+7758	OS4	SLES	1	-52.4085	-15.3601	-13.4859	O2L	7754	0	0	0	-6.500000e-01	
+7759	C2	SLES	1	-51.3705	-14.0089	-11.3295	CC32A	7755	7760	7761	7762	-1.100000e-01	
+7760	H2A	SLES	1	-50.8514	-13.5233	-12.1977	HCA2	7759	0	0	0	9.000000e-02	
+7761	H2B	SLES	1	-50.9347	-15.0272	-11.1487	HCA2	7759	0	0	0	9.000000e-02	
+7762	C1	SLES	1	-51.3027	-13.1271	-10.064	CC32A	7759	7763	7764	7765	-1.000000e-02	
+7763	H1B	SLES	1	-51.7701	-12.1251	-10.2482	HCA2	7762	0	0	0	9.000000e-02	
+7764	H1A	SLES	1	-51.8308	-13.6167	-9.20923	HCA2	7762	0	0	0	9.000000e-02	
+7765	O1	SLES	1	-50.0562	-12.8176	-9.53074	OC30A	7762	7766	0	0	-3.400000e-01	
+7766	C2	SLES	1	-48.9077	-13.314	-10.1936	CC32A	7765	7767	7768	7769	-1.000000e-02	
+7767	H2A	SLES	1	-48.8705	-12.9336	-11.2545	HCA2	7766	0	0	0	9.000000e-02	
+7768	H2B	SLES	1	-48.9052	-14.4289	-10.2188	HCA2	7766	0	0	0	9.000000e-02	
+7769	C1	SLES	1	-48.0588	-12.4623	-9.18131	CC32A	7766	7770	7771	7772	-1.000000e-02	
+7770	H1B	SLES	1	-47.6338	-11.8853	-10.0132	HCA2	7769	0	0	0	9.000000e-02	
+7771	H1A	SLES	1	-47.7308	-13.5172	-8.86206	HCA2	7769	0	0	0	9.000000e-02	
+7772	O1	SLES	1	-47.0586	-12.1235	-8.25574	OC30A	7769	7773	0	0	-3.400000e-01	
+7773	C1	SLES	1	-45.7023	-12.2958	-8.64131	CTL2	7772	7774	7775	7776	-1.800000e-01	
+7774	H11	SLES	1	-45.4217	-11.8944	-9.65489	HAL2	7773	0	0	0	9.000000e-02	
+7775	H12	SLES	1	-45.4291	-13.3811	-8.63156	HAL2	7773	0	0	0	9.000000e-02	
+7776	C2	SLES	1	-45.0271	-11.515	-7.51469	CTL2	7773	7777	7778	7779	-1.800000e-01	
+7777	H21	SLES	1	-45.2401	-10.4193	-7.5426	HAL2	7776	0	0	0	9.000000e-02	
+7778	H22	SLES	1	-45.2765	-11.9074	-6.49875	HAL2	7776	0	0	0	9.000000e-02	
+7779	C3	SLES	1	-43.5918	-11.737	-7.77361	CTL2	7776	7780	7781	7782	-1.800000e-01	
+7780	H31	SLES	1	-43.4176	-11.3235	-8.80416	HAL2	7779	0	0	0	9.000000e-02	
+7781	H32	SLES	1	-43.4599	-12.8536	-7.73512	HAL2	7779	0	0	0	9.000000e-02	
+7782	C4	SLES	1	-42.5434	-11.1495	-6.88557	CTL2	7779	7783	7784	7785	-1.800000e-01	
+7783	H41	SLES	1	-42.6023	-10.0333	-6.86938	HAL2	7782	0	0	0	9.000000e-02	
+7784	H42	SLES	1	-42.6464	-11.5154	-5.83706	HAL2	7782	0	0	0	9.000000e-02	
+7785	C5	SLES	1	-41.3107	-11.6964	-7.61816	CTL2	7782	7786	7787	7788	-1.800000e-01	
+7786	H51	SLES	1	-41.3036	-11.3529	-8.68682	HAL2	7785	0	0	0	9.000000e-02	
+7787	H52	SLES	1	-41.3468	-12.8166	-7.66575	HAL2	7785	0	0	0	9.000000e-02	
+7788	C6	SLES	1	-39.9965	-11.3495	-7.06521	CTL2	7785	7789	7790	7791	-1.800000e-01	
+7789	H61	SLES	1	-39.4262	-10.8549	-7.89769	HAL2	7788	0	0	0	9.000000e-02	
+7790	H62	SLES	1	-39.4694	-12.3225	-6.87361	HAL2	7788	0	0	0	9.000000e-02	
+7791	C7	SLES	1	-39.983	-10.4728	-5.80706	CTL2	7788	7792	7793	7794	-1.800000e-01	
+7792	H71	SLES	1	-40.4226	-9.45841	-5.95652	HAL2	7791	0	0	0	9.000000e-02	
+7793	H72	SLES	1	-40.4661	-10.9444	-4.91993	HAL2	7791	0	0	0	9.000000e-02	
+7794	C8	SLES	1	-38.5142	-10.3746	-5.60628	CTL2	7791	7795	7796	7797	-1.800000e-01	
+7795	H81	SLES	1	-38.0961	-9.91306	-6.54458	HAL2	7794	0	0	0	9.000000e-02	
+7796	H82	SLES	1	-38.1411	-11.4314	-5.48645	HAL2	7794	0	0	0	9.000000e-02	
+7797	C9	SLES	1	-37.9591	-9.59554	-4.46534	CTL2	7794	7798	7799	7800	-1.800000e-01	
+7798	H91	SLES	1	-38.273	-8.53025	-4.53815	HAL2	7797	0	0	0	9.000000e-02	
+7799	H92	SLES	1	-38.3165	-10.0197	-3.5002	HAL2	7797	0	0	0	9.000000e-02	
+7800	C10	SLES	1	-36.4635	-9.80103	-4.69711	CTL2	7797	7801	7802	7803	-1.800000e-01	
+7801	H10	SLES	1	-36.179	-9.42086	-5.71533	HAL2	7800	0	0	0	9.000000e-02	
+7802	H10	SLES	1	-36.2225	-10.8989	-4.68476	HAL2	7800	0	0	0	9.000000e-02	
+7803	C11	SLES	1	-35.5709	-9.13362	-3.70191	CTL2	7800	7804	7805	7806	-1.800000e-01	
+7804	H11	SLES	1	-35.7974	-8.04236	-3.73245	HAL2	7803	0	0	0	9.000000e-02	
+7805	H11	SLES	1	-35.8415	-9.52904	-2.69547	HAL2	7803	0	0	0	9.000000e-02	
+7806	C12	SLES	1	-34.1101	-9.42392	-4.05746	CTL3	7803	7807	7808	7809	-2.700000e-01	
+7807	H12	SLES	1	-33.5772	-8.47793	-4.27498	HAL3	7806	0	0	0	9.000000e-02	
+7808	H12	SLES	1	-33.6209	-9.97538	-3.23101	HAL3	7806	0	0	0	9.000000e-02	
+7809	H12	SLES	1	-34.0122	-10.063	-4.96927	HAL3	7806	0	0	0	9.000000e-02	
+7810	NA	SLES	1	-50.0696	-27.9863	-10.6938	NA	0	0	0	0	1.000000e+00	
+7811	S	SLES	1	-47.8295	-27.939	-12.7318	SL	7812	7813	7814	7815	1.330000e+00	
+7812	OS1	SLES	1	-47.2751	-27.2654	-11.5451	OSL	7811	7816	0	0	-2.800000e-01	
+7813	OS2	SLES	1	-48.9247	-26.9968	-12.7901	O2L	7811	0	0	0	-6.500000e-01	
+7814	OS3	SLES	1	-48.0914	-29.1362	-11.9666	O2L	7811	0	0	0	-6.500000e-01	
+7815	OS4	SLES	1	-46.8029	-27.9243	-13.7357	O2L	7811	0	0	0	-6.500000e-01	
+7816	C2	SLES	1	-46.0138	-26.7534	-11.3779	CC32A	7812	7817	7818	7819	-1.100000e-01	
+7817	H2A	SLES	1	-45.8077	-25.9497	-12.1333	HCA2	7816	0	0	0	9.000000e-02	
+7818	H2B	SLES	1	-45.2389	-27.5608	-11.4626	HCA2	7816	0	0	0	9.000000e-02	
+7819	C1	SLES	1	-46.0852	-26.18	-9.94625	CC32A	7816	7820	7821	7822	-1.000000e-02	
+7820	H1B	SLES	1	-46.8844	-25.3982	-9.86707	HCA2	7819	0	0	0	9.000000e-02	
+7821	H1A	SLES	1	-46.3	-26.9879	-9.20438	HCA2	7819	0	0	0	9.000000e-02	
+7822	O1	SLES	1	-44.9594	-25.5568	-9.41865	OC30A	7819	7823	0	0	-3.400000e-01	
+7823	C2	SLES	1	-43.8072	-25.4628	-10.2362	CC32A	7822	7824	7825	7826	-1.000000e-02	
+7824	H2A	SLES	1	-44.0394	-24.8895	-11.179	HCA2	7823	0	0	0	9.000000e-02	
+7825	H2B	SLES	1	-43.43	-26.4726	-10.5218	HCA2	7823	0	0	0	9.000000e-02	
+7826	C1	SLES	1	-43.1735	-24.5849	-9.0966	CC32A	7823	7827	7828	7829	-1.000000e-02	
+7827	H1B	SLES	1	-43.0814	-23.739	-9.79063	HCA2	7826	0	0	0	9.000000e-02	
+7828	H1A	SLES	1	-42.4687	-25.4923	-9.05005	HCA2	7826	0	0	0	9.000000e-02	
+7829	O1	SLES	1	-42.2362	-24.1024	-8.16889	OC30A	7826	7830	0	0	-3.400000e-01	
+7830	C1	SLES	1	-40.9642	-23.6941	-8.65175	CTL2	7829	7831	7832	7833	-1.800000e-01	
+7831	H11	SLES	1	-40.9707	-23.0236	-9.55597	HAL2	7830	0	0	0	9.000000e-02	
+7832	H12	SLES	1	-40.3403	-24.5866	-8.91005	HAL2	7830	0	0	0	9.000000e-02	
+7833	C2	SLES	1	-40.4535	-22.9663	-7.40904	CTL2	7830	7834	7835	7836	-1.800000e-01	
+7834	H21	SLES	1	-41.0272	-22.039	-7.16896	HAL2	7833	0	0	0	9.000000e-02	
+7835	H22	SLES	1	-40.4207	-23.6178	-6.50198	HAL2	7833	0	0	0	9.000000e-02	
+7836	C3	SLES	1	-39.0746	-22.6002	-7.78453	CTL2	7833	7837	7838	7839	-1.800000e-01	
+7837	H31	SLES	1	-39.1865	-21.9536	-8.69706	HAL2	7836	0	0	0	9.000000e-02	
+7838	H32	SLES	1	-38.5679	-23.5779	-8.01518	HAL2	7836	0	0	0	9.000000e-02	
+7839	C4	SLES	1	-38.1815	-21.8663	-6.83747	CTL2	7836	7840	7841	7842	-1.800000e-01	
+7840	H41	SLES	1	-38.6129	-20.8737	-6.55749	HAL2	7839	0	0	0	9.000000e-02	
+7841	H42	SLES	1	-38.0171	-22.4476	-5.89995	HAL2	7839	0	0	0	9.000000e-02	
+7842	C5	SLES	1	-36.9429	-21.7739	-7.73871	CTL2	7839	7843	7844	7845	-1.800000e-01	
+7843	H51	SLES	1	-37.1916	-21.2435	-8.69625	HAL2	7842	0	0	0	9.000000e-02	
+7844	H52	SLES	1	-36.6027	-22.7979	-8.04533	HAL2	7842	0	0	0	9.000000e-02	
+7845	C6	SLES	1	-35.7642	-21.0962	-7.18668	CTL2	7842	7846	7847	7848	-1.800000e-01	
+7846	H61	SLES	1	-35.5088	-20.2731	-7.90783	HAL2	7845	0	0	0	9.000000e-02	
+7847	H62	SLES	1	-34.9182	-21.8317	-7.25492	HAL2	7845	0	0	0	9.000000e-02	
+7848	C7	SLES	1	-35.8854	-20.5456	-5.7606	CTL2	7845	7849	7850	7851	-1.800000e-01	
+7849	H71	SLES	1	-36.6584	-19.7494	-5.64616	HAL2	7848	0	0	0	9.000000e-02	
+7850	H72	SLES	1	-36.0602	-21.3274	-4.98537	HAL2	7848	0	0	0	9.000000e-02	
+7851	C8	SLES	1	-34.5241	-19.9681	-5.61646	CTL2	7848	7852	7853	7854	-1.800000e-01	
+7852	H81	SLES	1	-34.4131	-19.2086	-6.44044	HAL2	7851	0	0	0	9.000000e-02	
+7853	H82	SLES	1	-33.8025	-20.8209	-5.76625	HAL2	7851	0	0	0	9.000000e-02	
+7854	C9	SLES	1	-34.1227	-19.288	-4.35424	CTL2	7851	7855	7856	7857	-1.800000e-01	
+7855	H91	SLES	1	-34.786	-18.4156	-4.15979	HAL2	7854	0	0	0	9.000000e-02	
+7856	H92	SLES	1	-34.1865	-19.9971	-3.4985	HAL2	7854	0	0	0	9.000000e-02	
+7857	C10	SLES	1	-32.6898	-18.8906	-4.70252	CTL2	7854	7858	7859	7860	-1.800000e-01	
+7858	H10	SLES	1	-32.686	-18.2372	-5.61644	HAL2	7857	0	0	0	9.000000e-02	
+7859	H10	SLES	1	-32.0913	-19.8067	-4.95963	HAL2	7857	0	0	0	9.000000e-02	
+7860	C11	SLES	1	-31.9551	-18.1616	-3.62489	CTL2	7857	7861	7862	7863	-1.800000e-01	
+7861	H11	SLES	1	-32.5402	-17.2426	-3.38771	HAL2	7860	0	0	0	9.000000e-02	
+7862	H11	SLES	1	-31.9423	-18.8215	-2.72669	HAL2	7860	0	0	0	9.000000e-02	
+7863	C12	SLES	1	-30.5418	-17.8291	-4.11147	CTL3	7860	7864	7865	7866	-2.700000e-01	
+7864	H12	SLES	1	-30.3945	-16.7317	-4.12799	HAL3	7863	0	0	0	9.000000e-02	
+7865	H12	SLES	1	-29.7915	-18.3217	-3.46273	HAL3	7863	0	0	0	9.000000e-02	
+7866	H12	SLES	1	-30.3524	-18.1929	-5.15128	HAL3	7863	0	0	0	9.000000e-02	
+7867	NA	SLES	1	-40.7904	-40.3981	-10.563	NA	0	0	0	0	1.000000e+00	
+7868	S	SLES	1	-39.0956	-39.2132	-12.7761	SL	7869	7870	7871	7872	1.330000e+00	
+7869	OS1	SLES	1	-38.5979	-38.5841	-11.5409	OSL	7868	7873	0	0	-2.800000e-01	
+7870	OS2	SLES	1	-40.4353	-38.7373	-12.5124	O2L	7868	0	0	0	-6.500000e-01	
+7871	OS3	SLES	1	-38.8006	-40.5298	-12.2597	O2L	7868	0	0	0	-6.500000e-01	
+7872	OS4	SLES	1	-38.3291	-38.6654	-13.8597	O2L	7868	0	0	0	-6.500000e-01	
+7873	C2	SLES	1	-37.573	-37.6826	-11.4071	CC32A	7869	7874	7875	7876	-1.100000e-01	
+7874	H2A	SLES	1	-37.786	-36.7488	-11.9917	HCA2	7873	0	0	0	9.000000e-02	
+7875	H2B	SLES	1	-36.6003	-38.1282	-11.746	HCA2	7873	0	0	0	9.000000e-02	
+7876	C1	SLES	1	-37.577	-37.4123	-9.88707	CC32A	7873	7877	7878	7879	-1.000000e-02	
+7877	H1B	SLES	1	-38.5647	-36.9981	-9.55637	HCA2	7876	0	0	0	9.000000e-02	
+7878	H1A	SLES	1	-37.3731	-38.3509	-9.3155	HCA2	7876	0	0	0	9.000000e-02	
+7879	O1	SLES	1	-36.6508	-36.5159	-9.36486	OC30A	7876	7880	0	0	-3.400000e-01	
+7880	C2	SLES	1	-35.7615	-35.8795	-10.2643	CC32A	7879	7881	7882	7883	-1.000000e-02	
+7881	H2A	SLES	1	-36.3361	-35.2864	-11.0322	HCA2	7880	0	0	0	9.000000e-02	
+7882	H2B	SLES	1	-35.1246	-36.6233	-10.7979	HCA2	7880	0	0	0	9.000000e-02	
+7883	C1	SLES	1	-35.2673	-35.0266	-9.03993	CC32A	7880	7884	7885	7886	-1.000000e-02	
+7884	H1B	SLES	1	-35.589	-34.1054	-9.54358	HCA2	7883	0	0	0	9.000000e-02	
+7885	H1A	SLES	1	-34.3026	-35.6105	-9.26503	HCA2	7883	0	0	0	9.000000e-02	
+7886	O1	SLES	1	-34.3972	-34.3921	-8.13868	OC30A	7883	7887	0	0	-3.400000e-01	
+7887	C1	SLES	1	-33.443	-33.4775	-8.65929	CTL2	7886	7888	7889	7890	-1.800000e-01	
+7888	H11	SLES	1	-33.8345	-32.7194	-9.39361	HAL2	7887	0	0	0	9.000000e-02	
+7889	H12	SLES	1	-32.6124	-34.0283	-9.16836	HAL2	7887	0	0	0	9.000000e-02	
+7890	C2	SLES	1	-32.9939	-32.8235	-7.35336	CTL2	7887	7891	7892	7893	-1.800000e-01	
+7891	H21	SLES	1	-33.7931	-32.2197	-6.86003	HAL2	7890	0	0	0	9.000000e-02	
+7892	H22	SLES	1	-32.584	-33.5551	-6.61509	HAL2	7890	0	0	0	9.000000e-02	
+7893	C3	SLES	1	-31.9076	-31.9261	-7.79038	CTL2	7890	7894	7895	7896	-1.800000e-01	
+7894	H31	SLES	1	-32.3901	-31.2268	-8.52635	HAL2	7893	0	0	0	9.000000e-02	
+7895	H32	SLES	1	-31.152	-32.6021	-8.27796	HAL2	7893	0	0	0	9.000000e-02	
+7896	C4	SLES	1	-31.1593	-31.0801	-6.81193	CTL2	7893	7897	7898	7899	-1.800000e-01	
+7897	H41	SLES	1	-31.8416	-30.371	-6.28148	HAL2	7896	0	0	0	9.000000e-02	
+7898	H42	SLES	1	-30.6458	-31.7043	-6.04349	HAL2	7896	0	0	0	9.000000e-02	
+7899	C5	SLES	1	-30.2044	-30.4003	-7.80242	CTL2	7896	7900	7901	7902	-1.800000e-01	
+7900	H51	SLES	1	-30.7824	-29.8503	-8.59196	HAL2	7899	0	0	0	9.000000e-02	
+7901	H52	SLES	1	-29.6007	-31.1672	-8.35548	HAL2	7899	0	0	0	9.000000e-02	
+7902	C6	SLES	1	-29.2431	-29.4387	-7.25066	CTL2	7899	7903	7904	7905	-1.800000e-01	
+7903	H61	SLES	1	-29.411	-28.4747	-7.8033	HAL2	7902	0	0	0	9.000000e-02	
+7904	H62	SLES	1	-28.2259	-29.7952	-7.56598	HAL2	7902	0	0	0	9.000000e-02	
+7905	C7	SLES	1	-29.2867	-29.2065	-5.7355	CTL2	7902	7906	7907	7908	-1.800000e-01	
+7906	H71	SLES	1	-30.2485	-28.7751	-5.37035	HAL2	7905	0	0	0	9.000000e-02	
+7907	H72	SLES	1	-29.0485	-30.1119	-5.13034	HAL2	7905	0	0	0	9.000000e-02	
+7908	C8	SLES	1	-28.1953	-28.2048	-5.62103	CTL2	7905	7909	7910	7911	-1.800000e-01	
+7909	H81	SLES	1	-28.4937	-27.3351	-6.2713	HAL2	7908	0	0	0	9.000000e-02	
+7910	H82	SLES	1	-27.2682	-28.701	-6.02694	HAL2	7908	0	0	0	9.000000e-02	
+7911	C9	SLES	1	-27.8279	-27.6375	-4.29438	CTL2	7908	7912	7913	7914	-1.800000e-01	
+7912	H91	SLES	1	-28.6996	-27.1092	-3.8473	HAL2	7911	0	0	0	9.000000e-02	
+7913	H92	SLES	1	-27.4971	-28.4488	-3.60769	HAL2	7911	0	0	0	9.000000e-02	
+7914	C10	SLES	1	-26.6973	-26.6961	-4.70423	CTL2	7911	7915	7916	7917	-1.800000e-01	
+7915	H10	SLES	1	-27.0752	-25.9483	-5.45272	HAL2	7914	0	0	0	9.000000e-02	
+7916	H10	SLES	1	-25.882	-27.2779	-5.21439	HAL2	7914	0	0	0	9.000000e-02	
+7917	C11	SLES	1	-26.0707	-25.933	-3.58274	CTL2	7914	7918	7919	7920	-1.800000e-01	
+7918	H11	SLES	1	-26.8781	-25.3404	-3.09277	HAL2	7917	0	0	0	9.000000e-02	
+7919	H11	SLES	1	-25.678	-26.6782	-2.8527	HAL2	7917	0	0	0	9.000000e-02	
+7920	C12	SLES	1	-24.961	-25.0361	-4.13854	CTL3	7917	7921	7922	7923	-2.700000e-01	
+7921	H12	SLES	1	-25.1957	-23.9729	-3.93682	HAL3	7920	0	0	0	9.000000e-02	
+7922	H12	SLES	1	-23.9865	-25.3196	-3.69553	HAL3	7920	0	0	0	9.000000e-02	
+7923	H12	SLES	1	-24.8485	-25.1341	-5.2463	HAL3	7920	0	0	0	9.000000e-02	
+7924	NA	SLES	1	-28.4779	-49.8493	-10.5611	NA	0	0	0	0	1.000000e+00	
+7925	S	SLES	1	-27.7917	-47.8955	-12.7716	SL	7926	7927	7928	7929	1.330000e+00	
+7926	OS1	SLES	1	-27.2828	-47.2674	-11.5404	OSL	7925	7930	0	0	-2.800000e-01	
+7927	OS2	SLES	1	-29.1244	-47.9709	-12.2159	O2L	7925	0	0	0	-6.500000e-01	
+7928	OS3	SLES	1	-26.9693	-49.0628	-12.5514	O2L	7925	0	0	0	-6.500000e-01	
+7929	OS4	SLES	1	-27.5029	-46.9918	-13.8495	O2L	7925	0	0	0	-6.500000e-01	
+7930	C2	SLES	1	-26.616	-46.0753	-11.415	CC32A	7926	7931	7932	7933	-1.100000e-01	
+7931	H2A	SLES	1	-27.2492	-45.2251	-11.7825	HCA2	7930	0	0	0	9.000000e-02	
+7932	H2B	SLES	1	-25.6461	-46.0971	-11.9793	HCA2	7930	0	0	0	9.000000e-02	
+7933	C1	SLES	1	-26.3865	-45.9926	-9.89053	CC32A	7930	7934	7935	7936	-1.000000e-02	
+7934	H1B	SLES	1	-27.3612	-46.0045	-9.3373	HCA2	7933	0	0	0	9.000000e-02	
+7935	H1A	SLES	1	-25.7627	-46.8492	-9.53503	HCA2	7933	0	0	0	9.000000e-02	
+7936	O1	SLES	1	-25.7259	-44.8836	-9.37303	OC30A	7933	7937	0	0	-3.400000e-01	
+7937	C2	SLES	1	-25.3149	-43.8735	-10.2761	CC32A	7936	7938	7939	7940	-1.000000e-02	
+7938	H2A	SLES	1	-26.2048	-43.4498	-10.824	HCA2	7937	0	0	0	9.000000e-02	
+7939	H2B	SLES	1	-24.5948	-44.2718	-11.0285	HCA2	7937	0	0	0	9.000000e-02	
+7940	C1	SLES	1	-24.8866	-43.0383	-9.01518	CC32A	7937	7941	7942	7943	-1.000000e-02	
+7941	H1B	SLES	1	-25.598	-42.248	-9.28894	HCA2	7940	0	0	0	9.000000e-02	
+7942	H1A	SLES	1	-23.8534	-43.2033	-9.49235	HCA2	7940	0	0	0	9.000000e-02	
+7943	O1	SLES	1	-24.1088	-42.2334	-8.16718	OC30A	7940	7944	0	0	-3.400000e-01	
+7944	C1	SLES	1	-23.6509	-40.9836	-8.66342	CTL2	7943	7945	7946	7947	-1.800000e-01	
+7945	H11	SLES	1	-24.4209	-40.3443	-9.17888	HAL2	7944	0	0	0	9.000000e-02	
+7946	H12	SLES	1	-22.8124	-41.1357	-9.38887	HAL2	7944	0	0	0	9.000000e-02	
+7947	C2	SLES	1	-23.1798	-40.3577	-7.35142	CTL2	7944	7948	7949	7950	-1.800000e-01	
+7948	H21	SLES	1	-24.0105	-40.1434	-6.63689	HAL2	7947	0	0	0	9.000000e-02	
+7949	H22	SLES	1	-22.4009	-40.9662	-6.83038	HAL2	7947	0	0	0	9.000000e-02	
+7950	C3	SLES	1	-22.5771	-39.085	-7.79077	CTL2	7947	7951	7952	7953	-1.800000e-01	
+7951	H31	SLES	1	-23.4112	-38.533	-8.30368	HAL2	7950	0	0	0	9.000000e-02	
+7952	H32	SLES	1	-21.7608	-39.3825	-8.50556	HAL2	7950	0	0	0	9.000000e-02	
+7953	C4	SLES	1	-21.9656	-38.137	-6.81067	CTL2	7950	7954	7955	7956	-1.800000e-01	
+7954	H41	SLES	1	-22.7165	-37.7868	-6.06017	HAL2	7953	0	0	0	9.000000e-02	
+7955	H42	SLES	1	-21.1212	-38.6117	-6.2579	HAL2	7953	0	0	0	9.000000e-02	
+7956	C5	SLES	1	-21.5284	-37.0529	-7.80497	CTL2	7953	7957	7958	7959	-1.800000e-01	
+7957	H51	SLES	1	-22.4115	-36.668	-8.38104	HAL2	7956	0	0	0	9.000000e-02	
+7958	H52	SLES	1	-20.835	-37.4826	-8.57506	HAL2	7956	0	0	0	9.000000e-02	
+7959	C6	SLES	1	-20.8512	-35.874	-7.25281	CTL2	7956	7960	7961	7962	-1.800000e-01	
+7960	H61	SLES	1	-21.4463	-34.9828	-7.59121	HAL2	7959	0	0	0	9.000000e-02	
+7961	H62	SLES	1	-19.8653	-35.7997	-7.7856	HAL2	7959	0	0	0	9.000000e-02	
+7962	C7	SLES	1	-20.6461	-35.8403	-5.73348	CTL2	7959	7963	7964	7965	-1.800000e-01	
+7963	H71	SLES	1	-21.5957	-35.8307	-5.1479	HAL2	7962	0	0	0	9.000000e-02	
+7964	H72	SLES	1	-19.995	-36.6575	-5.34495	HAL2	7962	0	0	0	9.000000e-02	
+7965	C8	SLES	1	-19.9562	-34.5294	-5.61967	CTL2	7962	7966	7967	7968	-1.800000e-01	
+7966	H81	SLES	1	-20.6602	-33.7623	-6.04868	HAL2	7965	0	0	0	9.000000e-02	
+7967	H82	SLES	1	-19.0255	-34.6073	-6.25076	HAL2	7965	0	0	0	9.000000e-02	
+7968	C9	SLES	1	-19.5266	-34.0158	-4.28984	CTL2	7965	7969	7970	7971	-1.800000e-01	
+7969	H91	SLES	1	-20.4084	-33.8927	-3.622	HAL2	7968	0	0	0	9.000000e-02	
+7970	H92	SLES	1	-18.8046	-34.7211	-3.82033	HAL2	7968	0	0	0	9.000000e-02	
+7971	C10	SLES	1	-18.8921	-32.6891	-4.70212	CTL2	7968	7972	7973	7974	-1.800000e-01	
+7972	H10	SLES	1	-19.6493	-32.053	-5.23535	HAL2	7971	0	0	0	9.000000e-02	
+7973	H10	SLES	1	-18.0576	-32.8754	-5.43167	HAL2	7971	0	0	0	9.000000e-02	
+7974	C11	SLES	1	-18.3341	-31.8778	-3.57832	CTL2	7971	7975	7976	7977	-1.800000e-01	
+7975	H11	SLES	1	-19.1693	-31.6765	-2.86774	HAL2	7974	0	0	0	9.000000e-02	
+7976	H11	SLES	1	-17.5682	-32.5041	-3.06493	HAL2	7974	0	0	0	9.000000e-02	
+7977	C12	SLES	1	-17.7351	-30.5839	-4.13683	CTL3	7974	7978	7979	7980	-2.700000e-01	
+7978	H12	SLES	1	-18.264	-29.7076	-3.71448	HAL3	7977	0	0	0	9.000000e-02	
+7979	H12	SLES	1	-16.6512	-30.5404	-3.91355	HAL3	7977	0	0	0	9.000000e-02	
+7980	H12	SLES	1	-17.835	-30.5128	-5.24786	HAL3	7977	0	0	0	9.000000e-02	
+7981	NA	SLES	1	-14.0881	-55.6054	-10.6883	NA	0	0	0	0	1.000000e+00	
+7982	S	SLES	1	-14.643	-53.4272	-12.7185	SL	7983	7984	7985	7986	1.330000e+00	
+7983	OS1	SLES	1	-14.1041	-52.7207	-11.5438	OSL	7982	7987	0	0	-2.800000e-01	
+7984	OS2	SLES	1	-15.7016	-54.0048	-11.9208	O2L	7982	0	0	0	-6.500000e-01	
+7985	OS3	SLES	1	-13.4462	-54.23	-12.8218	O2L	7982	0	0	0	-6.500000e-01	
+7986	OS4	SLES	1	-14.9386	-52.4272	-13.7056	O2L	7982	0	0	0	-6.500000e-01	
+7987	C2	SLES	1	-13.8715	-51.3766	-11.4011	CC32A	7983	7988	7989	7990	-1.100000e-01	
+7988	H2A	SLES	1	-14.8228	-50.7937	-11.5201	HCA2	7987	0	0	0	9.000000e-02	
+7989	H2B	SLES	1	-13.1125	-51.0196	-12.1469	HCA2	7987	0	0	0	9.000000e-02	
+7990	C1	SLES	1	-13.3336	-51.2936	-9.95639	CC32A	7987	7991	7992	7993	-1.000000e-02	
+7991	H1B	SLES	1	-14.0882	-51.683	-9.22481	HCA2	7990	0	0	0	9.000000e-02	
+7992	H1A	SLES	1	-12.3915	-51.8852	-9.84799	HCA2	7990	0	0	0	9.000000e-02	
+7993	O1	SLES	1	-12.9866	-50.0487	-9.4426	OC30A	7990	7994	0	0	-3.400000e-01	
+7994	C2	SLES	1	-13.1662	-48.9143	-10.2707	CC32A	7993	7995	7996	7997	-1.000000e-02	
+7995	H2A	SLES	1	-14.2489	-48.8121	-10.5687	HCA2	7994	0	0	0	9.000000e-02	
+7996	H2B	SLES	1	-12.551	-48.9886	-11.1979	HCA2	7994	0	0	0	9.000000e-02	
+7997	C1	SLES	1	-12.764	-48.0454	-9.02404	CC32A	7994	7998	7999	8000	-1.000000e-02	
+7998	H1B	SLES	1	-13.7443	-47.5513	-9.04406	HCA2	7997	0	0	0	9.000000e-02	
+7999	H1A	SLES	1	-11.8783	-47.8035	-9.7165	HCA2	7997	0	0	0	9.000000e-02	
+8000	O1	SLES	1	-12.1298	-47.0583	-8.25244	OC30A	7997	8001	0	0	-3.400000e-01	
+8001	C1	SLES	1	-12.2526	-45.7042	-8.66385	CTL2	8000	8002	8003	8004	-1.800000e-01	
+8002	H11	SLES	1	-13.2917	-45.3597	-8.9264	HAL2	8001	0	0	0	9.000000e-02	
+8003	H12	SLES	1	-11.6069	-45.5078	-9.55655	HAL2	8001	0	0	0	9.000000e-02	
+8004	C2	SLES	1	-11.7285	-45.0176	-7.40337	CTL2	8001	8005	8006	8007	-1.800000e-01	
+8005	H21	SLES	1	-12.3909	-45.1526	-6.51473	HAL2	8004	0	0	0	9.000000e-02	
+8006	H22	SLES	1	-10.6905	-45.3305	-7.13318	HAL2	8004	0	0	0	9.000000e-02	
+8007	C3	SLES	1	-11.7139	-43.5928	-7.78567	CTL2	8004	8008	8009	8010	-1.800000e-01	
+8008	H31	SLES	1	-12.7811	-43.3529	-8.04422	HAL2	8007	0	0	0	9.000000e-02	
+8009	H32	SLES	1	-11.0365	-43.5405	-8.68247	HAL2	8007	0	0	0	9.000000e-02	
+8010	C4	SLES	1	-11.2488	-42.5389	-6.8338	CTL2	8007	8011	8012	8013	-1.800000e-01	
+8011	H41	SLES	1	-11.8761	-42.5205	-5.90862	HAL2	8010	0	0	0	9.000000e-02	
+8012	H42	SLES	1	-10.1891	-42.7052	-6.52858	HAL2	8010	0	0	0	9.000000e-02	
+8013	C5	SLES	1	-11.4508	-41.3216	-7.74616	CTL2	8010	8014	8015	8016	-1.800000e-01	
+8014	H51	SLES	1	-12.5209	-41.2517	-8.07787	HAL2	8013	0	0	0	9.000000e-02	
+8015	H52	SLES	1	-10.8537	-41.4339	-8.68911	HAL2	8013	0	0	0	9.000000e-02	
+8016	C6	SLES	1	-11.1044	-40.0074	-7.19296	CTL2	8013	8017	8018	8019	-1.800000e-01	
+8017	H61	SLES	1	-12.0281	-39.3741	-7.28602	HAL2	8016	0	0	0	9.000000e-02	
+8018	H62	SLES	1	-10.3561	-39.5567	-7.89881	HAL2	8016	0	0	0	9.000000e-02	
+8019	C7	SLES	1	-10.5733	-39.9786	-5.75467	CTL2	8016	8020	8021	8022	-1.800000e-01	
+8020	H71	SLES	1	-11.3047	-40.3406	-4.99397	HAL2	8019	0	0	0	9.000000e-02	
+8021	H72	SLES	1	-9.61196	-40.5253	-5.61459	HAL2	8019	0	0	0	9.000000e-02	
+8022	C8	SLES	1	-10.3627	-38.5147	-5.61248	CTL2	8019	8023	8024	8025	-1.800000e-01	
+8023	H81	SLES	1	-11.3647	-38.0317	-5.78774	HAL2	8022	0	0	0	9.000000e-02	
+8024	H82	SLES	1	-9.63605	-38.2208	-6.42245	HAL2	8022	0	0	0	9.000000e-02	
+8025	C9	SLES	1	-9.83416	-37.9485	-4.34093	CTL2	8022	8026	8027	8028	-1.800000e-01	
+8026	H91	SLES	1	-10.523	-38.1845	-3.49922	HAL2	8025	0	0	0	9.000000e-02	
+8027	H92	SLES	1	-8.82718	-38.3694	-4.12193	HAL2	8025	0	0	0	9.000000e-02	
+8028	C10	SLES	1	-9.80252	-36.4634	-4.69633	CTL2	8025	8029	8030	8031	-1.800000e-01	
+8029	H10	SLES	1	-10.833	-36.1163	-4.97913	HAL2	8028	0	0	0	9.000000e-02	
+8030	H10	SLES	1	-9.14971	-36.3001	-5.59668	HAL2	8028	0	0	0	9.000000e-02	
+8031	C11	SLES	1	-9.30617	-35.5633	-3.61195	CTL2	8028	8032	8033	8034	-1.800000e-01	
+8032	H11	SLES	1	-9.96911	-35.7118	-2.72793	HAL2	8031	0	0	0	9.000000e-02	
+8033	H11	SLES	1	-8.27571	-35.8971	-3.3489	HAL2	8031	0	0	0	9.000000e-02	
+8034	C12	SLES	1	-9.32992	-34.1142	-4.10647	CTL3	8031	8035	8036	8037	-2.700000e-01	
+8035	H12	SLES	1	-10.0102	-33.5092	-3.47614	HAL3	8034	0	0	0	9.000000e-02	
+8036	H12	SLES	1	-8.30489	-33.695	-4.10193	HAL3	8034	0	0	0	9.000000e-02	
+8037	H12	SLES	1	-9.70514	-34.0281	-5.15585	HAL3	8034	0	0	0	9.000000e-02	
+8038	NA	SLES	1	1.2519	-57.2544	-10.9359	NA	0	0	0	0	1.000000e+00	
+8039	S	SLES	1	-0.48998	-55.4372	-12.6204	SL	8040	8041	8042	8043	1.330000e+00	
+8040	OS1	SLES	1	0.0356554	-54.5718	-11.5508	OSL	8039	8044	0	0	-2.800000e-01	
+8041	OS2	SLES	1	-1.06018	-56.3418	-11.6472	O2L	8039	0	0	0	-6.500000e-01	
+8042	OS3	SLES	1	0.848698	-55.7667	-13.0524	O2L	8039	0	0	0	-6.500000e-01	
+8043	OS4	SLES	1	-1.34	-54.618	-13.438	O2L	8039	0	0	0	-6.500000e-01	
+8044	C2	SLES	1	-0.183811	-53.2305	-11.3664	CC32A	8040	8045	8046	8047	-1.100000e-01	
+8045	H2A	SLES	1	-1.27696	-53.0227	-11.2223	HCA2	8044	0	0	0	9.000000e-02	
+8046	H2B	SLES	1	0.203164	-52.6376	-12.2372	HCA2	8044	0	0	0	9.000000e-02	
+8047	C1	SLES	1	0.621073	-52.9455	-10.0802	CC32A	8044	8048	8049	8050	-1.000000e-02	
+8048	H1B	SLES	1	0.245908	-53.5675	-9.22655	HCA2	8047	0	0	0	9.000000e-02	
+8049	H1A	SLES	1	1.7063	-53.1649	-10.2331	HCA2	8047	0	0	0	9.000000e-02	
+8050	O1	SLES	1	0.6284	-51.6522	-9.56883	OC30A	8047	8051	0	0	-3.400000e-01	
+8051	C2	SLES	1	-0.124691	-50.6644	-10.2485	CC32A	8050	8052	8053	8054	-1.000000e-02	
+8052	H2A	SLES	1	-1.21367	-50.9548	-10.2837	HCA2	8051	0	0	0	9.000000e-02	
+8053	H2B	SLES	1	0.23748	-50.5278	-11.2943	HCA2	8051	0	0	0	9.000000e-02	
+8054	C1	SLES	1	0.238069	-49.6946	-9.06589	CC32A	8051	8055	8056	8057	-1.000000e-02	
+8055	H1B	SLES	1	-0.827066	-49.5788	-8.82563	HCA2	8054	0	0	0	9.000000e-02	
+8056	H1A	SLES	1	0.792486	-49.1638	-9.92223	HCA2	8054	0	0	0	9.000000e-02	
+8057	O1	SLES	1	0.656792	-48.5378	-8.38865	OC30A	8054	8058	0	0	-3.400000e-01	
+8058	C1	SLES	1	-0.0211082	-47.3195	-8.66055	CTL2	8057	8059	8060	8061	-1.800000e-01	
+8059	H11	SLES	1	-1.1458	-47.3673	-8.65338	HAL2	8058	0	0	0	9.000000e-02	
+8060	H12	SLES	1	0.28348	-46.9184	-9.65999	HAL2	8058	0	0	0	9.000000e-02	
+8061	C2	SLES	1	0.518503	-46.4768	-7.50567	CTL2	8058	8062	8063	8064	-1.800000e-01	
+8062	H21	SLES	1	0.176663	-46.8264	-6.50188	HAL2	8061	0	0	0	9.000000e-02	
+8063	H22	SLES	1	1.63312	-46.3997	-7.50285	HAL2	8061	0	0	0	9.000000e-02	
+8064	C3	SLES	1	-0.0521241	-45.1435	-7.77542	CTL2	8061	8065	8066	8067	-1.800000e-01	
+8065	H31	SLES	1	-1.16526	-45.299	-7.76565	HAL2	8064	0	0	0	9.000000e-02	
+8066	H32	SLES	1	0.329941	-44.8661	-8.79663	HAL2	8064	0	0	0	9.000000e-02	
+8067	C4	SLES	1	0.233177	-43.9819	-6.87972	CTL2	8064	8068	8069	8070	-1.800000e-01	
+8068	H41	SLES	1	-0.121143	-44.175	-5.83717	HAL2	8067	0	0	0	9.000000e-02	
+8069	H42	SLES	1	1.32523	-43.7594	-6.83707	HAL2	8067	0	0	0	9.000000e-02	
+8070	C5	SLES	1	-0.589096	-42.9254	-7.63001	CTL2	8067	8071	8072	8073	-1.800000e-01	
+8071	H51	SLES	1	-1.66356	-43.242	-7.70311	HAL2	8070	0	0	0	9.000000e-02	
+8072	H52	SLES	1	-0.233893	-42.8309	-8.68986	HAL2	8070	0	0	0	9.000000e-02	
+8073	C6	SLES	1	-0.596769	-41.567	-7.07521	CTL2	8070	8074	8075	8076	-1.800000e-01	
+8074	H61	SLES	1	-1.67606	-41.302	-6.90854	HAL2	8073	0	0	0	9.000000e-02	
+8075	H62	SLES	1	-0.242321	-40.8896	-7.89789	HAL2	8073	0	0	0	9.000000e-02	
+8076	C7	SLES	1	0.219079	-41.3351	-5.79763	CTL2	8073	8077	8078	8079	-1.800000e-01	
+8077	H71	SLES	1	-0.137471	-41.923	-4.91904	HAL2	8076	0	0	0	9.000000e-02	
+8078	H72	SLES	1	1.31388	-41.5053	-5.92088	HAL2	8076	0	0	0	9.000000e-02	
+8079	C8	SLES	1	-0.0617829	-39.8896	-5.59995	CTL2	8076	8080	8081	8082	-1.800000e-01	
+8080	H81	SLES	1	-1.1799	-39.7938	-5.50628	HAL2	8079	0	0	0	9.000000e-02	
+8081	H82	SLES	1	0.302254	-39.3677	-6.53032	HAL2	8079	0	0	0	9.000000e-02	
+8082	C9	SLES	1	0.526095	-39.1579	-4.44417	CTL2	8079	8083	8084	8085	-1.800000e-01	
+8083	H91	SLES	1	0.183926	-39.6119	-3.48735	HAL2	8082	0	0	0	9.000000e-02	
+8084	H92	SLES	1	1.63769	-39.1934	-4.49194	HAL2	8082	0	0	0	9.000000e-02	
+8085	C10	SLES	1	-0.0435056	-37.7618	-4.68726	CTL2	8082	8086	8087	8088	-1.800000e-01	
+8086	H10	SLES	1	-1.1661	-37.8045	-4.70153	HAL2	8085	0	0	0	9.000000e-02	
+8087	H10	SLES	1	0.277096	-37.3893	-5.69816	HAL2	8085	0	0	0	9.000000e-02	
+8088	C11	SLES	1	0.355008	-36.7314	-3.68133	CTL2	8085	8089	8090	8091	-1.800000e-01	
+8089	H11	SLES	1	0.0162057	-37.0938	-2.68289	HAL2	8088	0	0	0	9.000000e-02	
+8090	H11	SLES	1	1.46831	-36.6765	-3.68526	HAL2	8088	0	0	0	9.000000e-02	
+8091	C12	SLES	1	-0.285688	-35.3902	-4.04951	CTL3	8088	8092	8093	8094	-2.700000e-01	
+8092	H12	SLES	1	-0.961353	-35.0569	-3.23803	HAL3	8091	0	0	0	9.000000e-02	
+8093	H12	SLES	1	0.500563	-34.6359	-4.24783	HAL3	8091	0	0	0	9.000000e-02	
+8094	H12	SLES	1	-0.906853	-35.4548	-4.97655	HAL3	8091	0	0	0	9.000000e-02	
+8095	NA	SLES	1	16.36	-54.74	-11.287	NA	0	0	0	0	1.000000e+00	
+8096	S	SLES	1	13.7538	-53.7659	-12.4842	SL	8097	8098	8099	8100	1.330000e+00	
+8097	OS1	SLES	1	14.1688	-52.6961	-11.5609	OSL	8096	8101	0	0	-2.800000e-01	
+8098	OS2	SLES	1	13.7776	-54.7377	-11.4138	O2L	8096	0	0	0	-6.500000e-01	
+8099	OS3	SLES	1	14.9864	-53.6432	-13.2277	O2L	8096	0	0	0	-6.500000e-01	
+8100	OS4	SLES	1	12.5069	-53.3536	-13.0648	O2L	8096	0	0	0	-6.500000e-01	
+8101	C2	SLES	1	13.5379	-51.5037	-11.3132	CC32A	8097	8102	8103	8104	-1.100000e-01	
+8102	H2A	SLES	1	12.5055	-51.6765	-10.9094	HCA2	8101	0	0	0	9.000000e-02	
+8103	H2B	SLES	1	13.4812	-50.8792	-12.244	HCA2	8101	0	0	0	9.000000e-02	
+8104	C1	SLES	1	14.4607	-50.8642	-10.2534	CC32A	8101	8105	8106	8107	-1.000000e-02	
+8105	H1B	SLES	1	14.5344	-51.513	-9.34241	HCA2	8104	0	0	0	9.000000e-02	
+8106	H1A	SLES	1	15.488	-50.7055	-10.664	HCA2	8104	0	0	0	9.000000e-02	
+8107	O1	SLES	1	14.127	-49.6142	-9.74313	OC30A	8104	8108	0	0	-3.400000e-01	
+8108	C2	SLES	1	12.9399	-49.0005	-10.2111	CC32A	8107	8109	8110	8111	-1.000000e-02	
+8109	H2A	SLES	1	12.0464	-49.6512	-9.98832	HCA2	8108	0	0	0	9.000000e-02	
+8110	H2B	SLES	1	12.982	-48.8244	-11.3114	HCA2	8108	0	0	0	9.000000e-02	
+8111	C1	SLES	1	13.196	-47.8809	-9.13789	CC32A	8108	8112	8113	8114	-1.000000e-02	
+8112	H1B	SLES	1	12.2434	-48.1231	-8.64853	HCA2	8111	0	0	0	9.000000e-02	
+8113	H1A	SLES	1	13.3165	-47.2557	-10.0955	HCA2	8111	0	0	0	9.000000e-02	
+8114	O1	SLES	1	13.3217	-46.6042	-8.56654	OC30A	8111	8115	0	0	-3.400000e-01	
+8115	C1	SLES	1	12.2143	-45.7188	-8.65375	CTL2	8114	8116	8117	8118	-1.800000e-01	
+8116	H11	SLES	1	11.2123	-46.1518	-8.37843	HAL2	8115	0	0	0	9.000000e-02	
+8117	H12	SLES	1	12.1213	-45.3118	-9.69212	HAL2	8115	0	0	0	9.000000e-02	
+8118	C2	SLES	1	12.6695	-44.6591	-7.65134	CTL2	8115	8119	8120	8121	-1.800000e-01	
+8119	H21	SLES	1	12.7115	-45.0305	-6.59922	HAL2	8118	0	0	0	9.000000e-02	
+8120	H22	SLES	1	13.6542	-44.2014	-7.91419	HAL2	8118	0	0	0	9.000000e-02	
+8121	C3	SLES	1	11.6193	-43.6289	-7.76074	CTL2	8118	8122	8123	8124	-1.800000e-01	
+8122	H31	SLES	1	10.6664	-44.1585	-7.48695	HAL2	8121	0	0	0	9.000000e-02	
+8123	H32	SLES	1	11.6353	-43.3124	-8.84026	HAL2	8121	0	0	0	9.000000e-02	
+8124	C4	SLES	1	11.672	-42.3777	-6.94531	CTL2	8121	8125	8126	8127	-1.800000e-01	
+8125	H41	SLES	1	11.6562	-42.6042	-5.85068	HAL2	8124	0	0	0	9.000000e-02	
+8126	H42	SLES	1	12.594	-41.789	-7.16235	HAL2	8124	0	0	0	9.000000e-02	
+8127	C5	SLES	1	10.3818	-41.7289	-7.46443	CTL2	8124	8128	8129	8130	-1.800000e-01	
+8128	H51	SLES	1	9.50199	-42.4018	-7.2823	HAL2	8127	0	0	0	9.000000e-02	
+8129	H52	SLES	1	10.4292	-41.5956	-8.57726	HAL2	8127	0	0	0	9.000000e-02	
+8130	C6	SLES	1	10.0214	-40.4199	-6.90757	CTL2	8127	8131	8132	8133	-1.800000e-01	
+8131	H61	SLES	1	8.98647	-40.5329	-6.48447	HAL2	8130	0	0	0	9.000000e-02	
+8132	H62	SLES	1	9.91633	-39.7242	-7.78292	HAL2	8130	0	0	0	9.000000e-02	
+8133	C7	SLES	1	10.9709	-39.8271	-5.85944	CTL2	8130	8134	8135	8136	-1.800000e-01	
+8134	H71	SLES	1	11.0552	-40.4357	-4.92822	HAL2	8133	0	0	0	9.000000e-02	
+8135	H72	SLES	1	11.9963	-39.6169	-6.24294	HAL2	8133	0	0	0	9.000000e-02	
+8136	C8	SLES	1	10.2505	-38.5574	-5.58293	CTL2	8133	8137	8138	8139	-1.800000e-01	
+8137	H81	SLES	1	9.22351	-38.8474	-5.22347	HAL2	8136	0	0	0	9.000000e-02	
+8138	H82	SLES	1	10.1846	-38.0118	-6.567	HAL2	8136	0	0	0	9.000000e-02	
+8139	C9	SLES	1	10.7889	-37.5848	-4.59253	CTL2	8136	8140	8141	8142	-1.800000e-01	
+8140	H91	SLES	1	10.8568	-38.0574	-3.58718	HAL2	8139	0	0	0	9.000000e-02	
+8141	H92	SLES	1	11.7992	-37.2372	-4.90513	HAL2	8139	0	0	0	9.000000e-02	
+8142	C10	SLES	1	9.72356	-36.4935	-4.67553	CTL2	8139	8143	8144	8145	-1.800000e-01	
+8143	H10	SLES	1	8.71676	-36.9225	-4.42146	HAL2	8142	0	0	0	9.000000e-02	
+8144	H10	SLES	1	9.65257	-36.1086	-5.7292	HAL2	8142	0	0	0	9.000000e-02	
+8145	C11	SLES	1	9.95042	-35.3179	-3.78173	CTL2	8142	8146	8147	8148	-1.800000e-01	
+8146	H11	SLES	1	9.99852	-35.7006	-2.73568	HAL2	8145	0	0	0	9.000000e-02	
+8147	H11	SLES	1	10.9403	-34.882	-4.0511	HAL2	8145	0	0	0	9.000000e-02	
+8148	C12	SLES	1	8.81146	-34.3117	-3.96984	CTL3	8145	8149	8150	8151	-2.700000e-01	
+8149	H12	SLES	1	8.26556	-34.1739	-3.01639	HAL3	8148	0	0	0	9.000000e-02	
+8150	H12	SLES	1	9.21329	-33.3489	-4.34132	HAL3	8148	0	0	0	9.000000e-02	
+8151	H12	SLES	1	8.05942	-34.655	-4.72216	HAL3	8148	0	0	0	9.000000e-02	
+8152	NA	SLES	1	30.1162	-48.3502	-11.7177	NA	0	0	0	0	1.000000e+00	
+8153	S	SLES	1	27.1505	-48.4822	-12.3189	SL	8154	8155	8156	8157	1.330000e+00	
+8154	OS1	SLES	1	27.3294	-47.2247	-11.5734	OSL	8153	8158	0	0	-2.800000e-01	
+8155	OS2	SLES	1	27.737	-49.2404	-11.2364	O2L	8153	0	0	0	-6.500000e-01	
+8156	OS3	SLES	1	28.08	-48.0465	-13.3355	O2L	8153	0	0	0	-6.500000e-01	
+8157	OS4	SLES	1	25.7493	-48.5964	-12.6115	O2L	8153	0	0	0	-6.500000e-01	
+8158	C2	SLES	1	26.3755	-46.2954	-11.2452	CC32A	8154	8159	8160	8161	-1.100000e-01	
+8159	H2A	SLES	1	25.5781	-46.7542	-10.6028	HCA2	8158	0	0	0	9.000000e-02	
+8160	H2B	SLES	1	25.912	-45.8539	-12.167	HCA2	8158	0	0	0	9.000000e-02	
+8161	C1	SLES	1	27.1993	-45.2489	-10.4643	CC32A	8158	8162	8163	8164	-1.000000e-02	
+8162	H1B	SLES	1	27.683	-45.71	-9.56449	HCA2	8161	0	0	0	9.000000e-02	
+8163	H1A	SLES	1	27.9957	-44.806	-11.1114	HCA2	8161	0	0	0	9.000000e-02	
+8164	O1	SLES	1	26.5482	-44.1312	-9.9536	OC30A	8161	8165	0	0	-3.400000e-01	
+8165	C2	SLES	1	25.1518	-44.0228	-10.1609	CC32A	8164	8166	8167	8168	-1.000000e-02	
+8166	H2A	SLES	1	24.6165	-44.9031	-9.70275	HCA2	8165	0	0	0	9.000000e-02	
+8167	H2B	SLES	1	24.9055	-43.9875	-11.248	HCA2	8165	0	0	0	9.000000e-02	
+8168	C1	SLES	1	25.1981	-42.7532	-9.23513	CC32A	8165	8169	8170	8171	-1.000000e-02	
+8169	H1B	SLES	1	24.5157	-43.2384	-8.52484	HCA2	8168	0	0	0	9.000000e-02	
+8170	H1A	SLES	1	24.8905	-42.2544	-10.2245	HCA2	8168	0	0	0	9.000000e-02	
+8171	O1	SLES	1	24.9683	-41.4469	-8.77397	OC30A	8168	8172	0	0	-3.400000e-01	
+8172	C1	SLES	1	23.6233	-41.0089	-8.64392	CTL2	8171	8173	8174	8175	-1.800000e-01	
+8173	H11	SLES	1	22.9214	-41.7163	-8.12029	HAL2	8172	0	0	0	9.000000e-02	
+8174	H12	SLES	1	23.1834	-40.7962	-9.65077	HAL2	8172	0	0	0	9.000000e-02	
+8175	C2	SLES	1	23.8583	-39.7369	-7.83045	CTL2	8172	8176	8177	8178	-1.800000e-01	
+8176	H21	SLES	1	24.2417	-39.9319	-6.80011	HAL2	8175	0	0	0	9.000000e-02	
+8177	H22	SLES	1	24.5381	-39.0106	-8.33919	HAL2	8175	0	0	0	9.000000e-02	
+8178	C3	SLES	1	22.5089	-39.1474	-7.74261	CTL2	8175	8179	8180	8181	-1.800000e-01	
+8179	H31	SLES	1	21.8862	-39.9284	-7.22712	HAL2	8178	0	0	0	9.000000e-02	
+8180	H32	SLES	1	22.1926	-38.9874	-8.81039	HAL2	8178	0	0	0	9.000000e-02	
+8181	C4	SLES	1	22.2708	-37.8578	-7.0261	CTL2	8178	8182	8183	8184	-1.800000e-01	
+8182	H41	SLES	1	22.558	-37.9319	-5.94824	HAL2	8181	0	0	0	9.000000e-02	
+8183	H42	SLES	1	22.8555	-37.0248	-7.48226	HAL2	8181	0	0	0	9.000000e-02	
+8184	C5	SLES	1	20.7574	-37.7583	-7.26071	CTL2	8181	8185	8186	8187	-1.800000e-01	
+8185	H51	SLES	1	20.2345	-38.66	-6.84412	HAL2	8184	0	0	0	9.000000e-02	
+8186	H52	SLES	1	20.529	-37.7627	-8.35897	HAL2	8184	0	0	0	9.000000e-02	
+8187	C6	SLES	1	20.0702	-36.5886	-6.70146	CTL2	8184	8188	8189	8190	-1.800000e-01	
+8188	H61	SLES	1	19.2529	-36.9898	-6.04273	HAL2	8187	0	0	0	9.000000e-02	
+8189	H62	SLES	1	19.5482	-36.0898	-7.56172	HAL2	8187	0	0	0	9.000000e-02	
+8190	C7	SLES	1	20.9328	-35.578	-5.93588	CTL2	8187	8191	8192	8193	-1.800000e-01	
+8191	H71	SLES	1	21.4158	-35.9954	-5.02089	HAL2	8190	0	0	0	9.000000e-02	
+8192	H72	SLES	1	21.7144	-35.0842	-6.55882	HAL2	8190	0	0	0	9.000000e-02	
+8193	C8	SLES	1	19.8753	-34.6034	-5.56259	CTL2	8190	8194	8195	8196	-1.800000e-01	
+8194	H81	SLES	1	19.1162	-35.1752	-4.95859	HAL2	8193	0	0	0	9.000000e-02	
+8195	H82	SLES	1	19.4211	-34.2453	-6.53001	HAL2	8193	0	0	0	9.000000e-02	
+8196	C9	SLES	1	20.2151	-33.3858	-4.77589	CTL2	8193	8197	8198	8199	-1.800000e-01	
+8197	H91	SLES	1	20.6491	-33.6724	-3.79192	HAL2	8196	0	0	0	9.000000e-02	
+8198	H92	SLES	1	20.9478	-32.76	-5.33336	HAL2	8196	0	0	0	9.000000e-02	
+8199	C10	SLES	1	18.8352	-32.7412	-4.66193	CTL2	8196	8200	8201	8202	-1.800000e-01	
+8200	H10	SLES	1	18.1233	-33.4493	-4.15801	HAL2	8199	0	0	0	9.000000e-02	
+8201	H10	SLES	1	18.4202	-32.5436	-5.68768	HAL2	8199	0	0	0	9.000000e-02	
+8202	C11	SLES	1	18.7987	-31.4527	-3.90631	CTL2	8199	8203	8204	8205	-1.800000e-01	
+8203	H11	SLES	1	19.1905	-31.6571	-2.88271	HAL2	8202	0	0	0	9.000000e-02	
+8204	H11	SLES	1	19.4897	-30.7459	-4.42147	HAL2	8202	0	0	0	9.000000e-02	
+8205	C12	SLES	1	17.3612	-30.926	-3.87289	CTL3	8202	8206	8207	8208	-2.700000e-01	
+8206	H12	SLES	1	17.0059	-30.8588	-2.82631	HAL3	8205	0	0	0	9.000000e-02	
+8207	H12	SLES	1	17.3063	-29.941	-4.37601	HAL3	8205	0	0	0	9.000000e-02	
+8208	H12	SLES	1	16.6482	-31.5987	-4.41004	HAL3	8205	0	0	0	9.000000e-02	
+8209	NA	SLES	1	41.5632	-38.6671	-12.1987	NA	0	0	0	0	1.000000e+00	
+8210	S	SLES	1	38.7931	-39.8907	-12.1359	SL	8211	8212	8213	8214	1.330000e+00	
+8211	OS1	SLES	1	38.6199	-38.5348	-11.5875	OSL	8210	8215	0	0	-2.800000e-01	
+8212	OS2	SLES	1	39.7808	-40.2032	-11.1272	O2L	8210	0	0	0	-6.500000e-01	
+8213	OS3	SLES	1	39.3245	-39.3564	-13.3686	O2L	8210	0	0	0	-6.500000e-01	
+8214	OS4	SLES	1	37.5019	-40.5182	-12.1089	O2L	8210	0	0	0	-6.500000e-01	
+8215	C2	SLES	1	37.4595	-37.9367	-11.1669	CC32A	8211	8216	8217	8218	-1.100000e-01	
+8216	H2A	SLES	1	36.9977	-38.5145	-10.3232	HCA2	8215	0	0	0	9.000000e-02	
+8217	H2B	SLES	1	36.7257	-37.8473	-12.0114	HCA2	8215	0	0	0	9.000000e-02	
+8218	C1	SLES	1	37.9604	-36.5535	-10.6985	CC32A	8215	8219	8220	8221	-1.000000e-02	
+8219	H1B	SLES	1	38.7165	-36.6581	-9.87766	HCA2	8218	0	0	0	9.000000e-02	
+8220	H1A	SLES	1	38.4264	-35.9916	-11.5449	HCA2	8218	0	0	0	9.000000e-02	
+8221	O1	SLES	1	37.0387	-35.647	-10.1859	OC30A	8218	8222	0	0	-3.400000e-01	
+8222	C2	SLES	1	35.6846	-36.0519	-10.1014	CC32A	8221	8223	8224	8225	-1.000000e-02	
+8223	H2A	SLES	1	35.5869	-36.9646	-9.44645	HCA2	8222	0	0	0	9.000000e-02	
+8224	H2B	SLES	1	35.2712	-36.2949	-11.1082	HCA2	8222	0	0	0	9.000000e-02	
+8225	C1	SLES	1	35.4143	-34.6974	-9.35098	CC32A	8222	8226	8227	8228	-1.000000e-02	
+8226	H1B	SLES	1	35.0784	-35.249	-8.46297	HCA2	8225	0	0	0	9.000000e-02	
+8227	H1A	SLES	1	34.7918	-34.5148	-10.3005	HCA2	8225	0	0	0	9.000000e-02	
+8228	O1	SLES	1	34.8026	-33.484	-8.99682	OC30A	8225	8229	0	0	-3.400000e-01	
+8229	C1	SLES	1	33.43	-33.5067	-8.63171	CTL2	8228	8230	8231	8232	-1.800000e-01	
+8230	H11	SLES	1	33.1272	-34.3037	-7.89655	HAL2	8229	0	0	0	9.000000e-02	
+8231	H12	SLES	1	32.7874	-33.6363	-9.53874	HAL2	8229	0	0	0	9.000000e-02	
+8232	C2	SLES	1	33.314	-32.1066	-8.03081	CTL2	8229	8233	8234	8235	-1.800000e-01	
+8233	H21	SLES	1	33.9021	-31.9754	-7.09086	HAL2	8232	0	0	0	9.000000e-02	
+8234	H22	SLES	1	33.5921	-31.297	-8.74887	HAL2	8232	0	0	0	9.000000e-02	
+8235	C3	SLES	1	31.8755	-31.9982	-7.72228	CTL2	8232	8236	8237	8238	-1.800000e-01	
+8236	H31	SLES	1	31.6708	-32.838	-7.00386	HAL2	8235	0	0	0	9.000000e-02	
+8237	H32	SLES	1	31.3556	-32.1459	-8.70905	HAL2	8235	0	0	0	9.000000e-02	
+8238	C4	SLES	1	31.3033	-30.7577	-7.11659	CTL2	8235	8239	8240	8241	-1.800000e-01	
+8239	H41	SLES	1	31.7668	-30.5385	-6.1232	HAL2	8238	0	0	0	9.000000e-02	
+8240	H42	SLES	1	31.4639	-29.8719	-7.77499	HAL2	8238	0	0	0	9.000000e-02	
+8241	C5	SLES	1	29.8407	-31.2149	-7.03273	CTL2	8238	8242	8243	8244	-1.800000e-01	
+8242	H51	SLES	1	29.7555	-32.1505	-6.41842	HAL2	8241	0	0	0	9.000000e-02	
+8243	H52	SLES	1	29.4563	-31.4906	-8.04988	HAL2	8241	0	0	0	9.000000e-02	
+8244	C6	SLES	1	28.8747	-30.2638	-6.47095	CTL2	8241	8245	8246	8247	-1.800000e-01	
+8245	H61	SLES	1	28.3763	-30.7921	-5.61342	HAL2	8244	0	0	0	9.000000e-02	
+8246	H62	SLES	1	28.0763	-30.1302	-7.24937	HAL2	8244	0	0	0	9.000000e-02	
+8247	C7	SLES	1	29.4219	-28.9035	-6.02174	CTL2	8244	8248	8249	8250	-1.800000e-01	
+8248	H71	SLES	1	30.1637	-28.9652	-5.19074	HAL2	8247	0	0	0	9.000000e-02	
+8249	H72	SLES	1	29.8596	-28.2952	-6.847	HAL2	8247	0	0	0	9.000000e-02	
+8250	C8	SLES	1	28.1571	-28.2902	-5.5403	CTL2	8247	8251	8252	8253	-1.800000e-01	
+8251	H81	SLES	1	27.7653	-28.9666	-4.72969	HAL2	8250	0	0	0	9.000000e-02	
+8252	H82	SLES	1	27.4548	-28.2831	-6.42186	HAL2	8250	0	0	0	9.000000e-02	
+8253	C9	SLES	1	28.1527	-26.9101	-4.98175	CTL2	8250	8254	8255	8256	-1.800000e-01	
+8254	H91	SLES	1	28.8131	-26.8549	-4.08761	HAL2	8253	0	0	0	9.000000e-02	
+8255	H92	SLES	1	28.508	-26.1844	-5.74744	HAL2	8253	0	0	0	9.000000e-02	
+8256	C10	SLES	1	26.6704	-26.7562	-4.64739	CTL2	8253	8257	8258	8259	-1.800000e-01	
+8257	H10	SLES	1	26.3554	-27.5607	-3.92914	HAL2	8256	0	0	0	9.000000e-02	
+8258	H10	SLES	1	26.053	-26.8948	-5.57643	HAL2	8256	0	0	0	9.000000e-02	
+8259	C11	SLES	1	26.2899	-25.4422	-4.04658	CTL2	8256	8260	8261	8262	-1.800000e-01	
+8260	H11	SLES	1	26.8881	-25.318	-3.11395	HAL2	8259	0	0	0	9.000000e-02	
+8261	H11	SLES	1	26.5844	-24.648	-4.77115	HAL2	8259	0	0	0	9.000000e-02	
+8262	C12	SLES	1	24.7847	-25.4311	-3.76527	CTL3	8259	8263	8264	8265	-2.700000e-01	
+8263	H12	SLES	1	24.6022	-25.3021	-2.68075	HAL3	8262	0	0	0	9.000000e-02	
+8264	H12	SLES	1	24.2955	-24.6275	-4.34955	HAL3	8262	0	0	0	9.000000e-02	
+8265	H12	SLES	1	24.2887	-26.388	-4.06144	HAL3	8262	0	0	0	9.000000e-02	
+8266	NA	SLES	1	49.977	-26.4872	-12.6971	NA	0	0	0	0	1.000000e+00	
+8267	S	SLES	1	47.8657	-28.5257	-11.9478	SL	8268	8269	8270	8271	1.330000e+00	
+8268	OS1	SLES	1	47.2725	-27.2227	-11.6022	OSL	8267	8272	0	0	-2.800000e-01	
+8269	OS2	SLES	1	49.0032	-28.2663	-11.0936	O2L	8267	0	0	0	-6.500000e-01	
+8270	OS3	SLES	1	48.0286	-28.1199	-13.3247	O2L	8267	0	0	0	-6.500000e-01	
+8271	OS4	SLES	1	46.9021	-29.5289	-11.5915	O2L	8267	0	0	0	-6.500000e-01	
+8272	C2	SLES	1	46.0274	-26.9735	-11.0838	CC32A	8268	8273	8274	8275	-1.100000e-01	
+8273	H2A	SLES	1	45.9022	-27.4787	-10.0898	HCA2	8272	0	0	0	9.000000e-02	
+8274	H2B	SLES	1	45.2238	-27.3175	-11.7877	HCA2	8272	0	0	0	9.000000e-02	
+8275	C1	SLES	1	46.0392	-25.4363	-10.9401	CC32A	8272	8276	8277	8278	-1.000000e-02	
+8276	H1B	SLES	1	46.8662	-25.1038	-10.2606	HCA2	8275	0	0	0	9.000000e-02	
+8277	H1A	SLES	1	46.1737	-24.9447	-11.9348	HCA2	8275	0	0	0	9.000000e-02	
+8278	O1	SLES	1	44.9129	-24.8043	-10.4242	OC30A	8275	8279	0	0	-3.400000e-01	
+8279	C2	SLES	1	43.8164	-25.6121	-10.0367	CC32A	8278	8280	8281	8282	-1.000000e-02	
+8280	H2A	SLES	1	44.1293	-26.3428	-9.23687	HCA2	8279	0	0	0	9.000000e-02	
+8281	H2B	SLES	1	43.4125	-26.1882	-10.9018	HCA2	8279	0	0	0	9.000000e-02	
+8282	C1	SLES	1	43.1559	-24.2998	-9.47755	CC32A	8279	8283	8284	8285	-1.000000e-02	
+8283	H1B	SLES	1	43.1426	-24.7294	-8.46715	HCA2	8282	0	0	0	9.000000e-02	
+8284	H1A	SLES	1	42.41	-24.5433	-10.3182	HCA2	8282	0	0	0	9.000000e-02	
+8285	O1	SLES	1	42.1876	-23.316	-9.21989	OC30A	8282	8286	0	0	-3.400000e-01	
+8286	C1	SLES	1	40.9658	-23.7194	-8.61797	CTL2	8285	8287	8288	8289	-1.800000e-01	
+8287	H11	SLES	1	41.0555	-24.3956	-7.72245	HAL2	8286	0	0	0	9.000000e-02	
+8288	H12	SLES	1	40.3193	-24.2472	-9.36368	HAL2	8286	0	0	0	9.000000e-02	
+8289	C2	SLES	1	40.4151	-22.3454	-8.23876	CTL2	8286	8290	8291	8292	-1.800000e-01	
+8290	H21	SLES	1	41.0141	-21.8275	-7.45165	HAL2	8289	0	0	0	9.000000e-02	
+8291	H22	SLES	1	40.2998	-21.6622	-9.11531	HAL2	8289	0	0	0	9.000000e-02	
+8292	C3	SLES	1	39.0785	-22.6626	-7.70112	CTL2	8289	8293	8294	8295	-1.800000e-01	
+8293	H31	SLES	1	39.2727	-23.3489	-6.83239	HAL2	8292	0	0	0	9.000000e-02	
+8294	H32	SLES	1	38.5435	-23.1828	-8.54316	HAL2	8292	0	0	0	9.000000e-02	
+8295	C4	SLES	1	38.1643	-21.5871	-7.2106	CTL2	8292	8296	8297	8298	-1.800000e-01	
+8296	H41	SLES	1	38.6219	-21.0188	-6.36364	HAL2	8295	0	0	0	9.000000e-02	
+8297	H42	SLES	1	37.919	-20.8607	-8.0206	HAL2	8295	0	0	0	9.000000e-02	
+8298	C5	SLES	1	36.9865	-22.4793	-6.79603	CTL2	8295	8299	8300	8301	-1.800000e-01	
+8299	H51	SLES	1	37.3147	-23.2355	-6.03422	HAL2	8298	0	0	0	9.000000e-02	
+8300	H52	SLES	1	36.62	-23.078	-7.67105	HAL2	8298	0	0	0	9.000000e-02	
+8301	C6	SLES	1	35.8083	-21.8108	-6.23172	CTL2	8298	8302	8303	8304	-1.800000e-01	
+8302	H61	SLES	1	35.6328	-22.2801	-5.22579	HAL2	8301	0	0	0	9.000000e-02	
+8303	H62	SLES	1	34.9361	-22.1219	-6.86715	HAL2	8301	0	0	0	9.000000e-02	
+8304	C7	SLES	1	35.8692	-20.2833	-6.11117	CTL2	8301	8305	8306	8307	-1.800000e-01	
+8305	H71	SLES	1	36.6685	-19.914	-5.42618	HAL2	8304	0	0	0	9.000000e-02	
+8306	H72	SLES	1	35.963	-19.7541	-7.08785	HAL2	8304	0	0	0	9.000000e-02	
+8307	C8	SLES	1	34.5286	-20.0421	-5.5176	CTL2	8304	8308	8309	8310	-1.800000e-01	
+8308	H81	SLES	1	34.5004	-20.6214	-4.55236	HAL2	8307	0	0	0	9.000000e-02	
+8309	H82	SLES	1	33.7801	-20.459	-6.24992	HAL2	8307	0	0	0	9.000000e-02	
+8310	C9	SLES	1	34.0838	-18.658	-5.1961	CTL2	8307	8311	8312	8313	-1.800000e-01	
+8311	H91	SLES	1	34.7724	-18.1954	-4.4541	HAL2	8310	0	0	0	9.000000e-02	
+8312	H92	SLES	1	34.0653	-18.0361	-6.11915	HAL2	8310	0	0	0	9.000000e-02	
+8313	C10	SLES	1	32.693	-18.9427	-4.6329	CTL2	8310	8314	8315	8316	-1.800000e-01	
+8314	H10	SLES	1	32.7723	-19.6335	-3.75043	HAL2	8313	0	0	0	9.000000e-02	
+8315	H10	SLES	1	32.0708	-19.4749	-5.40304	HAL2	8313	0	0	0	9.000000e-02	
+8316	C11	SLES	1	31.9289	-17.7365	-4.19298	CTL2	8313	8317	8318	8319	-1.800000e-01	
+8317	H11	SLES	1	32.539	-17.2232	-3.41365	HAL2	8316	0	0	0	9.000000e-02	
+8318	H11	SLES	1	31.8336	-17.0633	-5.07629	HAL2	8316	0	0	0	9.000000e-02	
+8319	C12	SLES	1	30.5629	-18.1712	-3.65431	CTL3	8316	8320	8321	8322	-2.700000e-01	
+8320	H12	SLES	1	30.4656	-17.8829	-2.58963	HAL3	8319	0	0	0	9.000000e-02	
+8321	H12	SLES	1	29.7545	-17.7223	-4.26373	HAL3	8319	0	0	0	9.000000e-02	
+8322	H12	SLES	1	30.4195	-19.2788	-3.70013	HAL3	8319	0	0	0	9.000000e-02	
+8323	NA	SLES	1	54.901	-12.7311	-13.179	NA	0	0	0	0	1.000000e+00	
+8324	S	SLES	1	53.7049	-15.129	-11.7672	SL	8325	8326	8327	8328	1.330000e+00	
+8325	OS1	SLES	1	52.7008	-14.0621	-11.6165	OSL	8324	8329	0	0	-2.800000e-01	
+8326	OS2	SLES	1	54.7143	-14.307	-11.1379	O2L	8324	0	0	0	-6.500000e-01	
+8327	OS3	SLES	1	53.6414	-15.0263	-13.2068	O2L	8324	0	0	0	-6.500000e-01	
+8328	OS4	SLES	1	53.1858	-16.2865	-11.0943	O2L	8324	0	0	0	-6.500000e-01	
+8329	C2	SLES	1	51.4771	-14.1359	-11.0015	CC32A	8325	8330	8331	8332	-1.100000e-01	
+8330	H2A	SLES	1	51.5922	-14.4061	-9.91854	HCA2	8329	0	0	0	9.000000e-02	
+8331	H2B	SLES	1	50.8168	-14.8867	-11.5113	HCA2	8329	0	0	0	9.000000e-02	
+8332	C1	SLES	1	50.9424	-12.6977	-11.1725	CC32A	8329	8333	8334	8335	-1.000000e-02	
+8333	H1B	SLES	1	51.6275	-11.9551	-10.6871	HCA2	8332	0	0	0	9.000000e-02	
+8334	H1A	SLES	1	50.8409	-12.4371	-12.2546	HCA2	8332	0	0	0	9.000000e-02	
+8335	O1	SLES	1	49.6916	-12.3831	-10.6523	OC30A	8332	8336	0	0	-3.400000e-01	
+8336	C2	SLES	1	48.9801	-13.4002	-9.9711	CC32A	8335	8337	8338	8339	-1.000000e-02	
+8337	H2A	SLES	1	49.5746	-13.7727	-9.08831	HCA2	8336	0	0	0	9.000000e-02	
+8338	H2B	SLES	1	48.7675	-14.2647	-10.6427	HCA2	8336	0	0	0	9.000000e-02	
+8339	C1	SLES	1	47.9207	-12.2977	-9.60622	CC32A	8336	8340	8341	8342	-1.000000e-02	
+8340	H1B	SLES	1	48.1136	-12.4571	-8.5371	HCA2	8339	0	0	0	9.000000e-02	
+8341	H1A	SLES	1	47.2711	-12.9693	-10.2765	HCA2	8339	0	0	0	9.000000e-02	
+8342	O1	SLES	1	46.6776	-11.6694	-9.42798	OC30A	8339	8343	0	0	-3.400000e-01	
+8343	C1	SLES	1	45.7145	-12.3104	-8.60364	CTL2	8342	8344	8345	8346	-1.800000e-01	
+8344	H11	SLES	1	46.0864	-12.6865	-7.60987	HAL2	8343	0	0	0	9.000000e-02	
+8345	H12	SLES	1	45.2646	-13.1851	-9.13751	HAL2	8343	0	0	0	9.000000e-02	
+8346	C2	SLES	1	44.7263	-11.1565	-8.44012	CTL2	8343	8347	8348	8349	-1.800000e-01	
+8347	H21	SLES	1	45.1376	-10.2972	-7.85791	HAL2	8346	0	0	0	9.000000e-02	
+8348	H22	SLES	1	44.3291	-10.7784	-9.41354	HAL2	8346	0	0	0	9.000000e-02	
+8349	C3	SLES	1	43.6221	-11.773	-7.68058	CTL2	8346	8350	8351	8352	-1.800000e-01	
+8350	H31	SLES	1	44.0936	-12.1291	-6.7244	HAL2	8349	0	0	0	9.000000e-02	
+8351	H32	SLES	1	43.2685	-12.6255	-8.324	HAL2	8349	0	0	0	9.000000e-02	
+8352	C4	SLES	1	42.4081	-10.9883	-7.30174	CTL2	8349	8353	8354	8355	-1.800000e-01	
+8353	H41	SLES	1	42.6725	-10.117	-6.65316	HAL2	8352	0	0	0	9.000000e-02	
+8354	H42	SLES	1	41.8776	-10.5993	-8.20234	HAL2	8352	0	0	0	9.000000e-02	
+8355	C5	SLES	1	41.6525	-12.1036	-6.56674	CTL2	8352	8356	8357	8358	-1.800000e-01	
+8356	H51	SLES	1	42.2686	-12.503	-5.7177	HAL2	8355	0	0	0	9.000000e-02	
+8357	H52	SLES	1	41.4824	-12.9783	-7.24829	HAL2	8355	0	0	0	9.000000e-02	
+8358	C6	SLES	1	40.3427	-11.762	-6.0001	CTL2	8355	8359	8360	8361	-1.800000e-01	
+8359	H61	SLES	1	40.3985	-12.0136	-4.90627	HAL2	8358	0	0	0	9.000000e-02	
+8360	H62	SLES	1	39.61	-12.49	-6.44112	HAL2	8358	0	0	0	9.000000e-02	
+8361	C7	SLES	1	39.856	-10.3214	-6.19808	CTL2	8358	8362	8363	8364	-1.800000e-01	
+8362	H71	SLES	1	40.5023	-9.55345	-5.71117	HAL2	8361	0	0	0	9.000000e-02	
+8363	H72	SLES	1	39.7039	-10.036	-7.26493	HAL2	8361	0	0	0	9.000000e-02	
+8364	C8	SLES	1	38.55	-10.4173	-5.49601	CTL2	8361	8365	8366	8367	-1.800000e-01	
+8365	H81	SLES	1	38.7806	-10.7288	-4.4387	HAL2	8364	0	0	0	9.000000e-02	
+8366	H82	SLES	1	37.9657	-11.2224	-6.02591	HAL2	8364	0	0	0	9.000000e-02	
+8367	C9	SLES	1	37.6539	-9.23183	-5.40431	CTL2	8364	8368	8369	8370	-1.800000e-01	
+8368	H91	SLES	1	38.1663	-8.40309	-4.86642	HAL2	8367	0	0	0	9.000000e-02	
+8369	H92	SLES	1	37.3665	-8.88751	-6.42315	HAL2	8367	0	0	0	9.000000e-02	
+8370	C10	SLES	1	36.4887	-9.83111	-4.61946	CTL2	8367	8371	8372	8373	-1.800000e-01	
+8371	H10	SLES	1	36.8555	-10.227	-3.63408	HAL2	8370	0	0	0	9.000000e-02	
+8372	H10	SLES	1	36.0618	-10.7073	-5.17932	HAL2	8370	0	0	0	9.000000e-02	
+8373	C11	SLES	1	35.365	-8.88819	-4.33553	CTL2	8370	8374	8375	8376	-1.800000e-01	
+8374	H11	SLES	1	35.788	-8.03115	-3.76138	HAL2	8373	0	0	0	9.000000e-02	
+8375	H11	SLES	1	34.9897	-8.51394	-5.31611	HAL2	8373	0	0	0	9.000000e-02	
+8376	C12	SLES	1	34.2758	-9.62142	-3.54757	CTL3	8373	8377	8378	8379	-2.700000e-01	
+8377	H12	SLES	1	34.1349	-9.14256	-2.55916	HAL3	8376	0	0	0	9.000000e-02	
+8378	H12	SLES	1	33.3305	-9.62932	-4.12442	HAL3	8376	0	0	0	9.000000e-02	
+8379	H12	SLES	1	34.5383	-10.69	-3.35072	HAL3	8376	0	0	0	9.000000e-02	
+8380	NA	SLES	1	47.8631	1.64418	-27.3046	NA	0	0	0	0	1.000000e+00	
+8381	S	SLES	1	48.1029	-0.607557	-25.2931	SL	8382	8383	8384	8385	1.330000e+00	
+8382	OS1	SLES	1	46.8239	0.0495181	-24.9742	OSL	8381	8386	0	0	-2.800000e-01	
+8383	OS2	SLES	1	48.8176	0.637759	-25.1228	O2L	8381	0	0	0	-6.500000e-01	
+8384	OS3	SLES	1	47.6607	-0.880562	-26.6411	O2L	8381	0	0	0	-6.500000e-01	
+8385	OS4	SLES	1	48.2682	-1.67631	-24.3484	O2L	8381	0	0	0	-6.500000e-01	
+8386	C2	SLES	1	45.9184	-0.293442	-24.0028	CC32A	8382	8387	8388	8389	-1.100000e-01	
+8387	H2A	SLES	1	46.3878	-0.239842	-22.9851	HCA2	8386	0	0	0	9.000000e-02	
+8388	H2B	SLES	1	45.5126	-1.32482	-24.1791	HCA2	8386	0	0	0	9.000000e-02	
+8389	C1	SLES	1	44.829	0.785828	-24.1813	CC32A	8386	8390	8391	8392	-1.000000e-02	
+8390	H1B	SLES	1	45.2542	1.81251	-24.0347	HCA2	8389	0	0	0	9.000000e-02	
+8391	H1A	SLES	1	44.3756	0.728524	-25.2013	HCA2	8389	0	0	0	9.000000e-02	
+8392	O1	SLES	1	43.7214	0.763312	-23.3407	OC30A	8389	8393	0	0	-3.400000e-01	
+8393	C2	SLES	1	43.6622	-0.242648	-22.346	CC32A	8392	8394	8395	8396	-1.000000e-02	
+8394	H2A	SLES	1	44.5486	-0.164001	-21.6536	HCA2	8393	0	0	0	9.000000e-02	
+8395	H2B	SLES	1	43.6591	-1.26114	-22.8001	HCA2	8393	0	0	0	9.000000e-02	
+8396	C1	SLES	1	42.3714	0.478817	-21.8128	CC32A	8393	8397	8398	8399	-1.000000e-02	
+8397	H1B	SLES	1	42.862	0.65649	-20.8467	HCA2	8396	0	0	0	9.000000e-02	
+8398	H1A	SLES	1	41.9049	-0.515444	-22.1536	HCA2	8396	0	0	0	9.000000e-02	
+8399	O1	SLES	1	41.0631	0.661847	-21.3367	OC30A	8396	8400	0	0	-3.400000e-01	
+8400	C1	SLES	1	40.6653	-0.0556061	-20.1769	CTL2	8399	8401	8402	8403	-1.800000e-01	
+8401	H11	SLES	1	41.3828	-0.0306716	-19.3099	HAL2	8400	0	0	0	9.000000e-02	
+8402	H12	SLES	1	40.4893	-1.13244	-20.4259	HAL2	8400	0	0	0	9.000000e-02	
+8403	C2	SLES	1	39.3685	0.688909	-19.8621	CTL2	8400	8404	8405	8406	-1.800000e-01	
+8404	H21	SLES	1	39.5281	1.75006	-19.5537	HAL2	8403	0	0	0	9.000000e-02	
+8405	H22	SLES	1	38.6326	0.661981	-20.7023	HAL2	8403	0	0	0	9.000000e-02	
+8406	C3	SLES	1	38.8205	-0.0705721	-18.7223	CTL2	8403	8407	8408	8409	-1.800000e-01	
+8407	H31	SLES	1	39.6092	-0.00200562	-17.9244	HAL2	8406	0	0	0	9.000000e-02	
+8408	H32	SLES	1	38.6946	-1.1202	-19.1073	HAL2	8406	0	0	0	9.000000e-02	
+8409	C4	SLES	1	37.5235	0.312422	-18.0867	CTL2	8406	8410	8411	8412	-1.800000e-01	
+8410	H41	SLES	1	37.5642	1.34952	-17.6713	HAL2	8409	0	0	0	9.000000e-02	
+8411	H42	SLES	1	36.6827	0.266707	-18.818	HAL2	8409	0	0	0	9.000000e-02	
+8412	C5	SLES	1	37.4775	-0.785032	-17.015	CTL2	8409	8413	8414	8415	-1.800000e-01	
+8413	H51	SLES	1	38.3858	-0.731426	-16.3576	HAL2	8412	0	0	0	9.000000e-02	
+8414	H52	SLES	1	37.5137	-1.8004	-17.4905	HAL2	8412	0	0	0	9.000000e-02	
+8415	C6	SLES	1	36.318	-0.792326	-16.1156	CTL2	8412	8416	8417	8418	-1.800000e-01	
+8416	H61	SLES	1	36.7302	-0.739757	-15.0715	HAL2	8415	0	0	0	9.000000e-02	
+8417	H62	SLES	1	35.8555	-1.81162	-16.2075	HAL2	8415	0	0	0	9.000000e-02	
+8418	C7	SLES	1	35.2636	0.29928	-16.3348	CTL2	8415	8419	8420	8421	-1.800000e-01	
+8419	H71	SLES	1	35.6447	1.33595	-16.1779	HAL2	8418	0	0	0	9.000000e-02	
+8420	H72	SLES	1	34.7592	0.250531	-17.3278	HAL2	8418	0	0	0	9.000000e-02	
+8421	C8	SLES	1	34.315	-0.0712677	-15.253	CTL2	8418	8422	8423	8424	-1.800000e-01	
+8422	H81	SLES	1	34.897	-0.0213796	-14.2902	HAL2	8421	0	0	0	9.000000e-02	
+8423	H82	SLES	1	33.9934	-1.13052	-15.465	HAL2	8421	0	0	0	9.000000e-02	
+8424	C9	SLES	1	33.0699	0.716524	-15.0386	CTL2	8421	8425	8426	8427	-1.800000e-01	
+8425	H91	SLES	1	33.3205	1.77424	-14.7995	HAL2	8424	0	0	0	9.000000e-02	
+8426	H92	SLES	1	32.4338	0.685989	-15.9516	HAL2	8424	0	0	0	9.000000e-02	
+8427	C10	SLES	1	32.4672	-0.0423176	-13.8581	CTL2	8424	8428	8429	8430	-1.800000e-01	
+8428	H10	SLES	1	33.1862	-0.0391775	-12.9948	HAL2	8427	0	0	0	9.000000e-02	
+8429	H10	SLES	1	32.3059	-1.11881	-14.1385	HAL2	8427	0	0	0	9.000000e-02	
+8430	C11	SLES	1	31.1639	0.492708	-13.3604	CTL2	8427	8431	8432	8433	-1.800000e-01	
+8431	H11	SLES	1	31.3327	1.55386	-13.0629	HAL2	8430	0	0	0	9.000000e-02	
+8432	H11	SLES	1	30.4472	0.468091	-14.2137	HAL2	8430	0	0	0	9.000000e-02	
+8433	C12	SLES	1	30.6827	-0.360704	-12.1835	CTL3	8430	8434	8435	8436	-2.700000e-01	
+8434	H12	SLES	1	30.6033	0.261463	-11.271	HAL3	8433	0	0	0	9.000000e-02	
+8435	H12	SLES	1	29.7114	-0.832578	-12.4293	HAL3	8433	0	0	0	9.000000e-02	
+8436	H12	SLES	1	31.3896	-1.19245	-11.943	HAL3	8433	0	0	0	9.000000e-02	
+8437	NA	SLES	1	44.8982	15.8257	-27.6591	NA	0	0	0	0	1.000000e+00	
+8438	S	SLES	1	45.9752	14.4899	-25.1631	SL	8439	8440	8441	8442	1.330000e+00	
+8439	OS1	SLES	1	44.5132	14.5011	-24.9849	OSL	8438	8443	0	0	-2.800000e-01	
+8440	OS2	SLES	1	45.9955	15.9271	-25.3203	O2L	8438	0	0	0	-6.500000e-01	
+8441	OS3	SLES	1	45.8494	13.7411	-26.3923	O2L	8438	0	0	0	-6.500000e-01	
+8442	OS4	SLES	1	46.5324	13.8784	-23.9895	O2L	8438	0	0	0	-6.500000e-01	
+8443	C2	SLES	1	43.787	13.9935	-23.938	CC32A	8439	8444	8445	8446	-1.100000e-01	
+8444	H2A	SLES	1	44.0727	14.4952	-22.9758	HCA2	8443	0	0	0	9.000000e-02	
+8445	H2B	SLES	1	43.9366	12.885	-23.8464	HCA2	8443	0	0	0	9.000000e-02	
+8446	C1	SLES	1	42.3403	14.3412	-24.3499	CC32A	8443	8447	8448	8449	-1.000000e-02	
+8447	H1B	SLES	1	42.2128	15.4484	-24.4695	HCA2	8446	0	0	0	9.000000e-02	
+8448	H1A	SLES	1	42.0705	13.8437	-25.3137	HCA2	8446	0	0	0	9.000000e-02	
+8449	O1	SLES	1	41.2984	13.9778	-23.5034	OC30A	8446	8450	0	0	-3.400000e-01	
+8450	C2	SLES	1	41.6245	13.3225	-22.2913	CC32A	8449	8451	8452	8453	-1.000000e-02	
+8451	H2A	SLES	1	42.2955	13.973	-21.6605	HCA2	8450	0	0	0	9.000000e-02	
+8452	H2B	SLES	1	42.1479	12.3564	-22.4817	HCA2	8450	0	0	0	9.000000e-02	
+8453	C1	SLES	1	40.1007	13.431	-21.9209	CC32A	8450	8454	8455	8456	-1.000000e-02	
+8454	H1B	SLES	1	40.3514	14.0362	-21.0398	HCA2	8453	0	0	0	9.000000e-02	
+8455	H1A	SLES	1	40.1957	12.2874	-21.9965	HCA2	8453	0	0	0	9.000000e-02	
+8456	O1	SLES	1	38.8217	13.0624	-21.4734	OC30A	8453	8457	0	0	-3.400000e-01	
+8457	C1	SLES	1	38.6986	12.5252	-20.1641	CTL2	8456	8458	8459	8460	-1.800000e-01	
+8458	H11	SLES	1	39.23	13.0882	-19.3469	HAL2	8457	0	0	0	9.000000e-02	
+8459	H12	SLES	1	39.0782	11.4727	-20.1372	HAL2	8457	0	0	0	9.000000e-02	
+8460	C2	SLES	1	37.1802	12.601	-20.0109	CTL2	8457	8461	8462	8463	-1.800000e-01	
+8461	H21	SLES	1	36.7879	13.6458	-19.9758	HAL2	8460	0	0	0	9.000000e-02	
+8462	H22	SLES	1	36.631	12.0335	-20.8012	HAL2	8460	0	0	0	9.000000e-02	
+8463	C3	SLES	1	36.9474	11.9513	-18.707	CTL2	8460	8464	8465	8466	-1.800000e-01	
+8464	H31	SLES	1	37.5272	12.57	-17.9692	HAL2	8463	0	0	0	9.000000e-02	
+8465	H32	SLES	1	37.3713	10.9153	-18.8199	HAL2	8463	0	0	0	9.000000e-02	
+8466	C4	SLES	1	35.5681	11.7934	-18.1542	CTL2	8463	8467	8468	8469	-1.800000e-01	
+8467	H41	SLES	1	35.0726	12.7847	-18.0069	HAL2	8466	0	0	0	9.000000e-02	
+8468	H42	SLES	1	34.9253	11.184	-18.832	HAL2	8466	0	0	0	9.000000e-02	
+8469	C5	SLES	1	35.9414	11.0845	-16.8454	CTL2	8466	8470	8471	8472	-1.800000e-01	
+8470	H51	SLES	1	36.6469	11.7164	-16.2429	HAL2	8469	0	0	0	9.000000e-02	
+8471	H52	SLES	1	36.4999	10.1352	-17.0582	HAL2	8469	0	0	0	9.000000e-02	
+8472	C6	SLES	1	34.8412	10.7222	-15.9445	CTL2	8469	8473	8474	8475	-1.800000e-01	
+8473	H61	SLES	1	35.0747	11.2013	-14.9552	HAL2	8472	0	0	0	9.000000e-02	
+8474	H62	SLES	1	34.9271	9.61563	-15.7727	HAL2	8472	0	0	0	9.000000e-02	
+8475	C7	SLES	1	33.4233	11.088	-16.3997	CTL2	8472	8476	8477	8478	-1.800000e-01	
+8476	H71	SLES	1	33.2515	12.1847	-16.5107	HAL2	8475	0	0	0	9.000000e-02	
+8477	H72	SLES	1	33.1022	10.5792	-17.3382	HAL2	8475	0	0	0	9.000000e-02	
+8478	C8	SLES	1	32.6616	10.5612	-15.2379	CTL2	8475	8479	8480	8481	-1.800000e-01	
+8479	H81	SLES	1	33.0531	11.1016	-14.3308	HAL2	8478	0	0	0	9.000000e-02	
+8480	H82	SLES	1	32.9015	9.46163	-15.1761	HAL2	8478	0	0	0	9.000000e-02	
+8481	C9	SLES	1	31.1777	10.6758	-15.1938	CTL2	8478	8482	8483	8484	-1.800000e-01	
+8482	H91	SLES	1	30.8736	11.7459	-15.2274	HAL2	8481	0	0	0	9.000000e-02	
+8483	H92	SLES	1	30.7248	10.137	-16.0562	HAL2	8481	0	0	0	9.000000e-02	
+8484	C10	SLES	1	30.8928	10.0095	-13.8494	CTL2	8481	8485	8486	8487	-1.800000e-01	
+8485	H10	SLES	1	31.4361	10.5539	-13.0305	HAL2	8484	0	0	0	9.000000e-02	
+8486	H10	SLES	1	31.288	8.95725	-13.8534	HAL2	8484	0	0	0	9.000000e-02	
+8487	C11	SLES	1	29.4497	9.94613	-13.4674	CTL2	8484	8488	8489	8490	-1.800000e-01	
+8488	H11	SLES	1	29.0665	10.9929	-13.4432	HAL2	8487	0	0	0	9.000000e-02	
+8489	H11	SLES	1	28.9175	9.38687	-14.2715	HAL2	8487	0	0	0	9.000000e-02	
+8490	C12	SLES	1	29.3161	9.25751	-12.1062	CTL3	8487	8491	8492	8493	-2.700000e-01	
+8491	H12	SLES	1	28.8628	9.95193	-11.3724	HAL3	8490	0	0	0	9.000000e-02	
+8492	H12	SLES	1	28.7128	8.33415	-12.2057	HAL3	8490	0	0	0	9.000000e-02	
+8493	H12	SLES	1	30.3048	8.94883	-11.6859	HAL3	8490	0	0	0	9.000000e-02	
+8494	NA	SLES	1	38.0145	28.3538	-27.8817	NA	0	0	0	0	1.000000e+00	
+8495	S	SLES	1	39.1655	28.2038	-25.084	SL	8496	8497	8498	8499	1.330000e+00	
+8496	OS1	SLES	1	37.8591	27.5299	-24.9919	OSL	8495	8500	0	0	-2.800000e-01	
+8497	OS2	SLES	1	38.5404	29.4093	-25.5808	O2L	8495	0	0	0	-6.500000e-01	
+8498	OS3	SLES	1	39.605	27.2775	-26.1019	O2L	8495	0	0	0	-6.500000e-01	
+8499	OS4	SLES	1	39.7432	28.1724	-23.7698	O2L	8495	0	0	0	-6.500000e-01	
+8500	C2	SLES	1	37.2925	26.9347	-23.8938	CC32A	8496	8501	8502	8503	-1.100000e-01	
+8501	H2A	SLES	1	37.1507	27.6795	-23.0667	HCA2	8500	0	0	0	9.000000e-02	
+8502	H2B	SLES	1	37.9233	26.0804	-23.5305	HCA2	8500	0	0	0	9.000000e-02	
+8503	C1	SLES	1	35.9392	26.446	-24.4537	CC32A	8500	8504	8505	8506	-1.000000e-02	
+8504	H1B	SLES	1	35.3329	27.3047	-24.8426	HCA2	8503	0	0	0	9.000000e-02	
+8505	H1A	SLES	1	36.0933	25.7121	-25.2825	HCA2	8503	0	0	0	9.000000e-02	
+8506	O1	SLES	1	35.0636	25.7819	-23.6014	OC30A	8503	8507	0	0	-3.400000e-01	
+8507	C2	SLES	1	35.4543	25.607	-22.2517	CC32A	8506	8508	8509	8510	-1.000000e-02	
+8508	H2A	SLES	1	35.6326	26.6064	-21.761	HCA2	8507	0	0	0	9.000000e-02	
+8509	H2B	SLES	1	36.3901	25.0053	-22.176	HCA2	8507	0	0	0	9.000000e-02	
+8510	C1	SLES	1	34.0175	25.021	-22	CC32A	8507	8511	8512	8513	-1.000000e-02	
+8511	H1B	SLES	1	33.8104	25.822	-21.2782	HCA2	8510	0	0	0	9.000000e-02	
+8512	H1A	SLES	1	34.6444	24.0794	-21.7932	HCA2	8510	0	0	0	9.000000e-02	
+8513	O1	SLES	1	33.0031	24.1628	-21.5458	OC30A	8510	8514	0	0	-3.400000e-01	
+8514	C1	SLES	1	32.9322	23.8863	-20.1542	CTL2	8513	8515	8516	8517	-1.800000e-01	
+8515	H11	SLES	1	32.9992	24.7772	-19.4692	HAL2	8514	0	0	0	9.000000e-02	
+8516	H12	SLES	1	33.7475	23.1806	-19.8548	HAL2	8514	0	0	0	9.000000e-02	
+8517	C2	SLES	1	31.5507	23.2351	-20.1048	CTL2	8514	8518	8519	8520	-1.800000e-01	
+8518	H21	SLES	1	30.7177	23.9395	-20.343	HAL2	8517	0	0	0	9.000000e-02	
+8519	H22	SLES	1	31.4658	22.3367	-20.7636	HAL2	8517	0	0	0	9.000000e-02	
+8520	C3	SLES	1	31.4375	22.808	-18.6973	CTL2	8517	8521	8522	8523	-1.800000e-01	
+8521	H31	SLES	1	31.5339	23.7553	-18.1	HAL2	8520	0	0	0	9.000000e-02	
+8522	H32	SLES	1	32.3066	22.1122	-18.535	HAL2	8520	0	0	0	9.000000e-02	
+8523	C4	SLES	1	30.2206	22.0996	-18.197	CTL2	8520	8524	8525	8526	-1.800000e-01	
+8524	H41	SLES	1	29.3044	22.7284	-18.319	HAL2	8523	0	0	0	9.000000e-02	
+8525	H42	SLES	1	30.0554	21.1404	-18.7416	HAL2	8523	0	0	0	9.000000e-02	
+8526	C5	SLES	1	30.6616	21.9199	-16.7381	CTL2	8523	8527	8528	8529	-1.800000e-01	
+8527	H51	SLES	1	30.8831	22.9151	-16.2686	HAL2	8526	0	0	0	9.000000e-02	
+8528	H52	SLES	1	31.6238	21.3455	-16.6864	HAL2	8526	0	0	0	9.000000e-02	
+8529	C6	SLES	1	29.7257	21.2383	-15.8365	CTL2	8526	8530	8531	8532	-1.800000e-01	
+8530	H61	SLES	1	29.5446	21.9434	-14.9804	HAL2	8529	0	0	0	9.000000e-02	
+8531	H62	SLES	1	30.2871	20.3693	-15.3994	HAL2	8529	0	0	0	9.000000e-02	
+8532	C7	SLES	1	28.3962	20.7711	-16.4412	CTL2	8529	8533	8534	8535	-1.800000e-01	
+8533	H71	SLES	1	27.7548	21.6008	-16.8217	HAL2	8532	0	0	0	9.000000e-02	
+8534	H72	SLES	1	28.5067	20.0072	-17.2456	HAL2	8532	0	0	0	9.000000e-02	
+8535	C8	SLES	1	27.7888	20.1634	-15.2291	CTL2	8532	8536	8537	8538	-1.800000e-01	
+8536	H81	SLES	1	27.73	20.9829	-14.459	HAL2	8535	0	0	0	9.000000e-02	
+8537	H82	SLES	1	28.4989	19.3556	-14.892	HAL2	8535	0	0	0	9.000000e-02	
+8538	C9	SLES	1	26.4372	19.5421	-15.293	CTL2	8535	8539	8540	8541	-1.800000e-01	
+8539	H91	SLES	1	25.6804	20.2985	-15.599	HAL2	8538	0	0	0	9.000000e-02	
+8540	H92	SLES	1	26.4345	18.7019	-16.0233	HAL2	8538	0	0	0	9.000000e-02	
+8541	C10	SLES	1	26.2798	19.0827	-13.845	CTL2	8538	8542	8543	8544	-1.800000e-01	
+8542	H10	SLES	1	26.3656	19.9638	-13.1532	HAL2	8541	0	0	0	9.000000e-02	
+8543	H10	SLES	1	27.1137	18.3791	-13.5748	HAL2	8541	0	0	0	9.000000e-02	
+8544	C11	SLES	1	24.9913	18.392	-13.5364	CTL2	8541	8545	8546	8547	-1.800000e-01	
+8545	H11	SLES	1	24.1671	19.1005	-13.785	HAL2	8544	0	0	0	9.000000e-02	
+8546	H11	SLES	1	24.9196	17.5064	-14.2095	HAL2	8544	0	0	0	9.000000e-02	
+8547	C12	SLES	1	24.9732	17.9909	-12.0586	CTL3	8544	8548	8549	8550	-2.700000e-01	
+8548	H12	SLES	1	24.136	18.4958	-11.5386	HAL3	8547	0	0	0	9.000000e-02	
+8549	H12	SLES	1	24.894	16.8903	-11.9652	HAL3	8547	0	0	0	9.000000e-02	
+8550	H12	SLES	1	25.9084	18.2899	-11.5244	HAL3	8547	0	0	0	9.000000e-02	
+8551	NA	SLES	1	27.8794	38.2938	-27.9505	NA	0	0	0	0	1.000000e+00	
+8552	S	SLES	1	28.346	39.0818	-25.0633	SL	8553	8554	8555	8556	1.330000e+00	
+8553	OS1	SLES	1	27.5131	37.869	-24.9943	OSL	8552	8557	0	0	-2.800000e-01	
+8554	OS2	SLES	1	27.3561	39.7494	-25.8788	O2L	8552	0	0	0	-6.500000e-01	
+8555	OS3	SLES	1	29.3685	38.3736	-25.7984	O2L	8552	0	0	0	-6.500000e-01	
+8556	OS4	SLES	1	28.579	39.5037	-23.7107	O2L	8552	0	0	0	-6.500000e-01	
+8557	C2	SLES	1	27.0672	37.2144	-23.8745	CC32A	8553	8558	8559	8560	-1.100000e-01	
+8558	H2A	SLES	1	26.4254	37.8892	-23.2487	HCA2	8557	0	0	0	9.000000e-02	
+8559	H2B	SLES	1	27.9281	36.8352	-23.2624	HCA2	8557	0	0	0	9.000000e-02	
+8560	C1	SLES	1	26.2468	36.0566	-24.4826	CC32A	8557	8561	8562	8563	-1.000000e-02	
+8561	H1B	SLES	1	25.4104	36.4484	-25.1176	HCA2	8560	0	0	0	9.000000e-02	
+8562	H1A	SLES	1	26.8944	35.397	-25.1109	HCA2	8560	0	0	0	9.000000e-02	
+8563	O1	SLES	1	25.6188	35.1597	-23.6251	OC30A	8560	8564	0	0	-3.400000e-01	
+8564	C2	SLES	1	25.7496	35.3703	-22.231	CC32A	8563	8565	8566	8567	-1.000000e-02	
+8565	H2A	SLES	1	25.3371	36.38	-21.9452	HCA2	8564	0	0	0	9.000000e-02	
+8566	H2B	SLES	1	26.8174	35.323	-21.913	HCA2	8564	0	0	0	9.000000e-02	
+8567	C1	SLES	1	24.7299	34.189	-22.0423	CC32A	8564	8568	8569	8570	-1.000000e-02	
+8568	H1B	SLES	1	24.0281	34.8667	-21.5385	HCA2	8567	0	0	0	9.000000e-02	
+8569	H1A	SLES	1	25.661	33.7131	-21.5636	HCA2	8567	0	0	0	9.000000e-02	
+8570	O1	SLES	1	24.1567	33.0067	-21.5467	OC30A	8567	8571	0	0	-3.400000e-01	
+8571	C1	SLES	1	23.9281	32.9076	-20.1482	CTL2	8570	8572	8573	8574	-1.800000e-01	
+8572	H11	SLES	1	23.4287	33.7933	-19.6649	HAL2	8571	0	0	0	9.000000e-02	
+8573	H12	SLES	1	24.8927	32.7393	-19.6063	HAL2	8571	0	0	0	9.000000e-02	
+8574	C2	SLES	1	23.0291	31.672	-20.1347	CTL2	8571	8575	8576	8577	-1.800000e-01	
+8575	H21	SLES	1	22.0369	31.8381	-20.6191	HAL2	8574	0	0	0	9.000000e-02	
+8576	H22	SLES	1	23.511	30.7743	-20.5931	HAL2	8574	0	0	0	9.000000e-02	
+8577	C3	SLES	1	22.8303	31.4244	-18.6941	CTL2	8574	8578	8579	8580	-1.800000e-01	
+8578	H31	SLES	1	22.3487	32.3622	-18.3042	HAL2	8577	0	0	0	9.000000e-02	
+8579	H32	SLES	1	23.8657	31.274	-18.2804	HAL2	8577	0	0	0	9.000000e-02	
+8580	C4	SLES	1	22.0037	30.277	-18.2109	CTL2	8577	8581	8582	8583	-1.800000e-01	
+8581	H41	SLES	1	20.9501	30.3516	-18.5771	HAL2	8580	0	0	0	9.000000e-02	
+8582	H42	SLES	1	22.4204	29.3016	-18.5558	HAL2	8580	0	0	0	9.000000e-02	
+8583	C5	SLES	1	22.1568	30.522	-16.7037	CTL2	8580	8584	8585	8586	-1.800000e-01	
+8584	H51	SLES	1	21.788	31.5468	-16.4322	HAL2	8583	0	0	0	9.000000e-02	
+8585	H52	SLES	1	23.2398	30.5083	-16.4114	HAL2	8583	0	0	0	9.000000e-02	
+8586	C6	SLES	1	21.4747	29.5865	-15.8022	CTL2	8583	8587	8588	8589	-1.800000e-01	
+8587	H61	SLES	1	20.8112	30.2113	-15.1448	HAL2	8586	0	0	0	9.000000e-02	
+8588	H62	SLES	1	22.2669	29.1697	-15.1239	HAL2	8586	0	0	0	9.000000e-02	
+8589	C7	SLES	1	20.6742	28.4533	-16.4553	CTL2	8586	8590	8591	8592	-1.800000e-01	
+8590	H71	SLES	1	19.8192	28.8039	-17.0803	HAL2	8589	0	0	0	9.000000e-02	
+8591	H72	SLES	1	21.293	27.7495	-17.0589	HAL2	8589	0	0	0	9.000000e-02	
+8592	C8	SLES	1	20.1748	27.782	-15.2274	CTL2	8589	8593	8594	8595	-1.800000e-01	
+8593	H81	SLES	1	19.582	28.555	-14.6623	HAL2	8592	0	0	0	9.000000e-02	
+8594	H82	SLES	1	21.0881	27.4787	-14.6405	HAL2	8592	0	0	0	9.000000e-02	
+8595	C9	SLES	1	19.3118	26.5728	-15.3264	CTL2	8592	8596	8597	8598	-1.800000e-01	
+8596	H91	SLES	1	18.3755	26.8128	-15.8782	HAL2	8595	0	0	0	9.000000e-02	
+8597	H92	SLES	1	19.8527	25.7568	-15.8563	HAL2	8595	0	0	0	9.000000e-02	
+8598	C10	SLES	1	19.0812	26.2806	-13.8452	CTL2	8595	8599	8600	8601	-1.800000e-01	
+8599	H10	SLES	1	18.6011	27.168	-13.351	HAL2	8598	0	0	0	9.000000e-02	
+8600	H10	SLES	1	20.0671	26.1198	-13.3298	HAL2	8598	0	0	0	9.000000e-02	
+8601	C11	SLES	1	18.2255	25.0893	-13.5605	CTL2	8598	8602	8603	8604	-1.800000e-01	
+8602	H11	SLES	1	17.2412	25.262	-14.0549	HAL2	8601	0	0	0	9.000000e-02	
+8603	H11	SLES	1	18.7159	24.2074	-14.034	HAL2	8601	0	0	0	9.000000e-02	
+8604	C12	SLES	1	18.0816	24.9198	-12.0455	CTL3	8601	8605	8606	8607	-2.700000e-01	
+8605	H12	SLES	1	17.0172	25.0068	-11.7532	HAL3	8604	0	0	0	9.000000e-02	
+8606	H12	SLES	1	18.5023	23.9447	-11.7312	HAL3	8604	0	0	0	9.000000e-02	
+8607	H12	SLES	1	18.6353	25.705	-11.4742	HAL3	8604	0	0	0	9.000000e-02	
+8608	NA	SLES	1	15.3082	44.9051	-27.8589	NA	0	0	0	0	1.000000e+00	
+8609	S	SLES	1	14.645	45.9731	-25.1032	SL	8610	8611	8612	8613	1.330000e+00	
+8610	OS1	SLES	1	14.4829	44.5134	-24.992	OSL	8609	8614	0	0	-2.800000e-01	
+8611	OS2	SLES	1	13.6872	46.0255	-26.1852	O2L	8609	0	0	0	-6.500000e-01	
+8612	OS3	SLES	1	16.0223	45.8189	-25.5114	O2L	8609	0	0	0	-6.500000e-01	
+8613	OS4	SLES	1	14.322	46.5264	-23.8182	O2L	8609	0	0	0	-6.500000e-01	
+8614	C2	SLES	1	14.1382	43.7851	-23.8821	CC32A	8610	8615	8616	8617	-1.100000e-01	
+8615	H2A	SLES	1	13.127	44.0911	-23.5041	HCA2	8614	0	0	0	9.000000e-02	
+8616	H2B	SLES	1	14.9007	43.9096	-23.0681	HCA2	8614	0	0	0	9.000000e-02	
+8617	C1	SLES	1	14.1239	42.3432	-24.4338	CC32A	8614	8618	8619	8620	-1.000000e-02	
+8618	H1B	SLES	1	13.3817	42.2404	-25.2675	HCA2	8617	0	0	0	9.000000e-02	
+8619	H1A	SLES	1	15.1335	42.0532	-24.8156	HCA2	8617	0	0	0	9.000000e-02	
+8620	O1	SLES	1	13.7998	41.3008	-23.5721	OC30A	8617	8621	0	0	-3.400000e-01	
+8621	C2	SLES	1	13.4781	41.6224	-22.2313	CC32A	8620	8622	8623	8624	-1.000000e-02	
+8622	H2A	SLES	1	12.5883	42.3141	-22.1952	HCA2	8621	0	0	0	9.000000e-02	
+8623	H2B	SLES	1	14.3333	42.1215	-21.7184	HCA2	8621	0	0	0	9.000000e-02	
+8624	C1	SLES	1	13.1134	40.1049	-22.0436	CC32A	8621	8625	8626	8627	-1.000000e-02	
+8625	H1B	SLES	1	12.0791	40.3776	-21.7954	HCA2	8624	0	0	0	9.000000e-02	
+8626	H1A	SLES	1	14.0128	40.1726	-21.3303	HCA2	8624	0	0	0	9.000000e-02	
+8627	O1	SLES	1	13.0557	38.8218	-21.476	OC30A	8624	8628	0	0	-3.400000e-01	
+8628	C1	SLES	1	12.5707	38.698	-20.1466	CTL2	8627	8629	8630	8631	-1.800000e-01	
+8629	H11	SLES	1	11.6172	39.2497	-19.9149	HAL2	8628	0	0	0	9.000000e-02	
+8630	H12	SLES	1	13.3406	39.0531	-19.416	HAL2	8628	0	0	0	9.000000e-02	
+8631	C2	SLES	1	12.3762	37.1832	-20.0977	CTL2	8628	8632	8633	8634	-1.800000e-01	
+8632	H21	SLES	1	11.5702	36.8157	-20.7773	HAL2	8631	0	0	0	9.000000e-02	
+8633	H22	SLES	1	13.3146	36.6138	-20.3065	HAL2	8631	0	0	0	9.000000e-02	
+8634	C3	SLES	1	11.9756	36.9471	-18.6976	CTL2	8631	8635	8636	8637	-1.800000e-01	
+8635	H31	SLES	1	11.0354	37.5478	-18.5617	HAL2	8634	0	0	0	9.000000e-02	
+8636	H32	SLES	1	12.8283	37.3457	-18.0812	HAL2	8634	0	0	0	9.000000e-02	
+8637	C4	SLES	1	11.6889	35.5695	-18.1946	CTL2	8634	8638	8639	8640	-1.800000e-01	
+8638	H41	SLES	1	10.8446	35.0986	-18.756	HAL2	8637	0	0	0	9.000000e-02	
+8639	H42	SLES	1	12.5804	34.9066	-18.2928	HAL2	8637	0	0	0	9.000000e-02	
+8640	C5	SLES	1	11.3429	35.938	-16.7456	CTL2	8637	8641	8642	8643	-1.800000e-01	
+8641	H51	SLES	1	10.4868	36.6634	-16.7177	HAL2	8640	0	0	0	9.000000e-02	
+8642	H52	SLES	1	12.2017	36.4723	-16.2603	HAL2	8640	0	0	0	9.000000e-02	
+8643	C6	SLES	1	10.9801	34.8378	-15.8449	CTL2	8640	8644	8645	8646	-1.800000e-01	
+8644	H61	SLES	1	9.96615	35.0913	-15.4321	HAL2	8643	0	0	0	9.000000e-02	
+8645	H62	SLES	1	11.6858	34.8994	-14.9734	HAL2	8643	0	0	0	9.000000e-02	
+8646	C7	SLES	1	10.9822	33.4247	-16.4405	CTL2	8643	8647	8648	8649	-1.800000e-01	
+8647	H71	SLES	1	10.241	33.2775	-17.2613	HAL2	8646	0	0	0	9.000000e-02	
+8648	H72	SLES	1	11.9819	33.0834	-16.7966	HAL2	8646	0	0	0	9.000000e-02	
+8649	C8	SLES	1	10.5737	32.6614	-15.233	CTL2	8646	8650	8651	8652	-1.800000e-01	
+8650	H81	SLES	1	9.57328	33.0735	-14.9209	HAL2	8649	0	0	0	9.000000e-02	
+8651	H82	SLES	1	11.3517	32.8762	-14.4463	HAL2	8649	0	0	0	9.000000e-02	
+8652	C9	SLES	1	10.4246	31.1811	-15.2908	CTL2	8649	8653	8654	8655	-1.800000e-01	
+8653	H91	SLES	1	9.648	30.9017	-16.0374	HAL2	8652	0	0	0	9.000000e-02	
+8654	H92	SLES	1	11.3924	30.708	-15.5714	HAL2	8652	0	0	0	9.000000e-02	
+8655	C10	SLES	1	10.0079	30.8928	-13.85	CTL2	8652	8656	8657	8658	-1.800000e-01	
+8656	H10	SLES	1	9.06729	31.456	-13.6045	HAL2	8655	0	0	0	9.000000e-02	
+8657	H10	SLES	1	10.7987	31.2634	-13.1424	HAL2	8655	0	0	0	9.000000e-02	
+8658	C11	SLES	1	9.76448	29.4521	-13.5375	CTL2	8655	8659	8660	8661	-1.800000e-01	
+8659	H11	SLES	1	8.96444	29.0937	-14.2264	HAL2	8658	0	0	0	9.000000e-02	
+8660	H11	SLES	1	10.7063	28.8998	-13.762	HAL2	8658	0	0	0	9.000000e-02	
+8661	C12	SLES	1	9.35647	29.3148	-12.068	CTL3	8658	8662	8663	8664	-2.700000e-01	
+8662	H12	SLES	1	8.33882	28.8844	-11.9953	HAL3	8661	0	0	0	9.000000e-02	
+8663	H12	SLES	1	10.0928	28.6893	-11.5267	HAL3	8661	0	0	0	9.000000e-02	
+8664	H12	SLES	1	9.32558	30.2998	-11.5404	HAL3	8661	0	0	0	9.000000e-02	
+8665	NA	SLES	1	1.2519	47.6243	-27.6158	NA	0	0	0	0	1.000000e+00	
+8666	S	SLES	1	-0.48998	48.1745	-25.1998	SL	8667	8668	8669	8670	1.330000e+00	
+8667	OS1	SLES	1	0.0356554	46.8155	-24.9852	OSL	8666	8671	0	0	-2.800000e-01	
+8668	OS2	SLES	1	-1.06018	47.784	-26.4698	O2L	8666	0	0	0	-6.500000e-01	
+8669	OS3	SLES	1	0.848698	48.7134	-25.2692	O2L	8666	0	0	0	-6.500000e-01	
+8670	OS4	SLES	1	-1.34	48.4729	-24.0816	O2L	8666	0	0	0	-6.500000e-01	
+8671	C2	SLES	1	-0.183811	45.9852	-23.9158	CC32A	8667	8672	8673	8674	-1.100000e-01	
+8672	H2A	SLES	1	-1.27696	45.7565	-23.8079	HCA2	8671	0	0	0	9.000000e-02	
+8673	H2B	SLES	1	0.203164	46.4428	-22.9669	HCA2	8671	0	0	0	9.000000e-02	
+8674	C1	SLES	1	0.621073	44.7287	-24.3121	CC32A	8671	8675	8676	8677	-1.000000e-02	
+8675	H1B	SLES	1	0.245908	44.3005	-25.2776	HCA2	8674	0	0	0	9.000000e-02	
+8676	H1A	SLES	1	1.7063	44.9708	-24.4256	HCA2	8674	0	0	0	9.000000e-02	
+8677	O1	SLES	1	0.6284	43.6392	-23.4477	OC30A	8674	8678	0	0	-3.400000e-01	
+8678	C2	SLES	1	-0.124691	43.734	-22.2524	CC32A	8677	8679	8680	8681	-1.000000e-02	
+8679	H2A	SLES	1	-1.21367	43.9096	-22.4863	HCA2	8678	0	0	0	9.000000e-02	
+8680	H2B	SLES	1	0.23748	44.5714	-21.6112	HCA2	8678	0	0	0	9.000000e-02	
+8681	C1	SLES	1	0.238069	42.2248	-22.0038	CC32A	8678	8682	8683	8684	-1.000000e-02	
+8682	H1B	SLES	1	-0.827066	41.9589	-22.0237	HCA2	8681	0	0	0	9.000000e-02	
+8683	H1A	SLES	1	0.792486	42.7011	-21.116	HCA2	8681	0	0	0	9.000000e-02	
+8684	O1	SLES	1	0.656792	41.06	-21.3407	OC30A	8681	8685	0	0	-3.400000e-01	
+8685	C1	SLES	1	-0.0211082	40.6863	-20.1496	CTL2	8684	8686	8687	8688	-1.800000e-01	
+8686	H11	SLES	1	-1.1458	40.704	-20.1946	HAL2	8685	0	0	0	9.000000e-02	
+8687	H12	SLES	1	0.28348	41.3513	-19.3025	HAL2	8685	0	0	0	9.000000e-02	
+8688	C2	SLES	1	0.518503	39.2648	-19.9973	CTL2	8685	8689	8690	8691	-1.800000e-01	
+8689	H21	SLES	1	0.176663	38.5703	-20.8019	HAL2	8688	0	0	0	9.000000e-02	
+8690	H22	SLES	1	1.63312	39.2238	-19.9319	HAL2	8688	0	0	0	9.000000e-02	
+8691	C3	SLES	1	-0.0521241	38.8317	-18.7077	CTL2	8688	8692	8693	8694	-1.800000e-01	
+8692	H31	SLES	1	-1.16526	38.9011	-18.8473	HAL2	8691	0	0	0	9.000000e-02	
+8693	H32	SLES	1	0.329941	39.5774	-17.9569	HAL2	8691	0	0	0	9.000000e-02	
+8694	C4	SLES	1	0.233177	37.4752	-18.1495	CTL2	8691	8695	8696	8697	-1.800000e-01	
+8695	H41	SLES	1	-0.121143	36.6689	-18.8381	HAL2	8694	0	0	0	9.000000e-02	
+8696	H42	SLES	1	1.32523	37.3271	-17.9782	HAL2	8694	0	0	0	9.000000e-02	
+8697	C5	SLES	1	-0.589096	37.5968	-16.8595	CTL2	8694	8698	8699	8700	-1.800000e-01	
+8698	H51	SLES	1	-1.66356	37.8184	-17.0971	HAL2	8697	0	0	0	9.000000e-02	
+8699	H52	SLES	1	-0.233893	38.4674	-16.2477	HAL2	8697	0	0	0	9.000000e-02	
+8700	C6	SLES	1	-0.596769	36.4371	-15.9604	CTL2	8697	8701	8702	8703	-1.800000e-01	
+8701	H61	SLES	1	-1.67606	36.1602	-15.8143	HAL2	8700	0	0	0	9.000000e-02	
+8702	H62	SLES	1	-0.242321	36.8108	-14.9625	HAL2	8700	0	0	0	9.000000e-02	
+8703	C7	SLES	1	0.219079	35.2147	-16.3985	CTL2	8700	8704	8705	8706	-1.800000e-01	
+8704	H71	SLES	1	-0.137471	34.7478	-17.3468	HAL2	8703	0	0	0	9.000000e-02	
+8705	H72	SLES	1	1.31388	35.4065	-16.4842	HAL2	8703	0	0	0	9.000000e-02	
+8706	C8	SLES	1	-0.0617829	34.3208	-15.2454	CTL2	8703	8707	8708	8709	-1.800000e-01	
+8707	H81	SLES	1	-1.1799	34.1918	-15.2093	HAL2	8706	0	0	0	9.000000e-02	
+8708	H82	SLES	1	0.302254	34.8656	-14.3283	HAL2	8706	0	0	0	9.000000e-02	
+8709	C9	SLES	1	0.526095	32.954	-15.1897	CTL2	8706	8710	8711	8712	-1.800000e-01	
+8710	H91	SLES	1	0.183926	32.3524	-16.0612	HAL2	8709	0	0	0	9.000000e-02	
+8711	H92	SLES	1	1.63769	33.0131	-15.1965	HAL2	8709	0	0	0	9.000000e-02	
+8712	C10	SLES	1	-0.0435056	32.4665	-13.8591	CTL2	8709	8713	8714	8715	-1.800000e-01	
+8713	H10	SLES	1	-1.1661	32.5002	-13.8889	HAL2	8712	0	0	0	9.000000e-02	
+8714	H10	SLES	1	0.277096	33.1557	-13.031	HAL2	8712	0	0	0	9.000000e-02	
+8715	C11	SLES	1	0.355008	31.0801	-13.4696	CTL2	8712	8716	8717	8718	-1.800000e-01	
+8716	H11	SLES	1	0.0162057	30.3967	-14.2828	HAL2	8715	0	0	0	9.000000e-02	
+8717	H11	SLES	1	1.46831	31.0561	-13.4202	HAL2	8715	0	0	0	9.000000e-02	
+8718	C12	SLES	1	-0.285688	30.7283	-12.124	CTL3	8715	8719	8720	8721	-2.700000e-01	
+8719	H12	SLES	1	-0.961353	29.8589	-12.2411	HAL3	8718	0	0	0	9.000000e-02	
+8720	H12	SLES	1	0.500563	30.523	-11.3716	HAL3	8718	0	0	0	9.000000e-02	
+8721	H12	SLES	1	-0.906853	31.5635	-11.7164	HAL3	8718	0	0	0	9.000000e-02	
+8722	NA	SLES	1	-13.1891	46.0889	-27.2451	NA	0	0	0	0	1.000000e+00	
+8723	S	SLES	1	-15.4744	45.5098	-25.3435	SL	8724	8725	8726	8727	1.330000e+00	
+8724	OS1	SLES	1	-14.4225	44.5471	-24.9745	OSL	8723	8728	0	0	-2.800000e-01	
+8725	OS2	SLES	1	-15.4818	45.023	-26.705	O2L	8723	0	0	0	-6.500000e-01	
+8726	OS3	SLES	1	-14.5856	46.6214	-25.0953	O2L	8723	0	0	0	-6.500000e-01	
+8727	OS4	SLES	1	-16.5903	45.2593	-24.4752	O2L	8723	0	0	0	-6.500000e-01	
+8728	C2	SLES	1	-14.4493	43.6113	-23.9722	CC32A	8724	8729	8730	8731	-1.100000e-01	
+8729	H2A	SLES	1	-15.2886	42.8835	-24.1302	HCA2	8728	0	0	0	9.000000e-02	
+8730	H2B	SLES	1	-14.5568	44.1017	-22.9685	HCA2	8728	0	0	0	9.000000e-02	
+8731	C1	SLES	1	-13.0726	42.9305	-24.1293	CC32A	8728	8732	8733	8734	-1.000000e-02	
+8732	H1B	SLES	1	-12.9655	42.473	-25.1469	HCA2	8731	0	0	0	9.000000e-02	
+8733	H1A	SLES	1	-12.2452	43.6667	-23.979	HCA2	8731	0	0	0	9.000000e-02	
+8734	O1	SLES	1	-12.7361	41.895	-23.264	OC30A	8731	8735	0	0	-3.400000e-01	
+8735	C2	SLES	1	-13.6892	41.5045	-22.2924	CC32A	8734	8736	8737	8738	-1.000000e-02	
+8736	H2A	SLES	1	-14.6427	41.1664	-22.7902	HCA2	8735	0	0	0	9.000000e-02	
+8737	H2B	SLES	1	-13.9313	42.346	-21.6019	HCA2	8735	0	0	0	9.000000e-02	
+8738	C1	SLES	1	-12.7104	40.3301	-21.9268	CC32A	8735	8739	8740	8741	-1.000000e-02	
+8739	H1B	SLES	1	-13.4791	39.5955	-22.201	HCA2	8738	0	0	0	9.000000e-02	
+8740	H1A	SLES	1	-12.6714	40.922	-20.9417	HCA2	8738	0	0	0	9.000000e-02	
+8741	O1	SLES	1	-11.9439	39.4429	-21.154	OC30A	8738	8742	0	0	-3.400000e-01	
+8742	C1	SLES	1	-12.6064	38.6781	-20.1569	CTL2	8741	8743	8744	8745	-1.800000e-01	
+8743	H11	SLES	1	-13.5567	38.1663	-20.4767	HAL2	8742	0	0	0	9.000000e-02	
+8744	H12	SLES	1	-12.8607	39.3212	-19.277	HAL2	8742	0	0	0	9.000000e-02	
+8745	C2	SLES	1	-11.4985	37.6735	-19.8434	CTL2	8742	8746	8747	8748	-1.800000e-01	
+8746	H21	SLES	1	-11.2711	36.9828	-20.6907	HAL2	8745	0	0	0	9.000000e-02	
+8747	H22	SLES	1	-10.5501	38.1581	-19.5058	HAL2	8745	0	0	0	9.000000e-02	
+8748	C3	SLES	1	-12.0639	36.8978	-18.7232	CTL2	8745	8749	8750	8751	-1.800000e-01	
+8749	H31	SLES	1	-13.0079	36.4459	-19.1331	HAL2	8748	0	0	0	9.000000e-02	
+8750	H32	SLES	1	-12.2697	37.6577	-17.9195	HAL2	8748	0	0	0	9.000000e-02	
+8751	C4	SLES	1	-11.2942	35.79	-18.0802	CTL2	8748	8752	8753	8754	-1.800000e-01	
+8752	H41	SLES	1	-11.0497	34.984	-18.8154	HAL2	8751	0	0	0	9.000000e-02	
+8753	H42	SLES	1	-10.3371	36.1598	-17.643	HAL2	8751	0	0	0	9.000000e-02	
+8754	C5	SLES	1	-12.3401	35.3809	-17.0344	CTL2	8751	8755	8756	8757	-1.800000e-01	
+8755	H51	SLES	1	-13.3027	35.0903	-17.5334	HAL2	8754	0	0	0	9.000000e-02	
+8756	H52	SLES	1	-12.5976	36.2511	-16.3749	HAL2	8754	0	0	0	9.000000e-02	
+8757	C6	SLES	1	-11.9903	34.2734	-16.1375	CTL2	8754	8758	8759	8760	-1.800000e-01	
+8758	H61	SLES	1	-12.8033	33.5064	-16.2539	HAL2	8757	0	0	0	9.000000e-02	
+8759	H62	SLES	1	-12.096	34.6703	-15.0922	HAL2	8757	0	0	0	9.000000e-02	
+8760	C7	SLES	1	-10.6113	33.6319	-16.3331	CTL2	8757	8761	8762	8763	-1.800000e-01	
+8761	H71	SLES	1	-10.4737	33.1475	-17.3287	HAL2	8760	0	0	0	9.000000e-02	
+8762	H72	SLES	1	-9.75787	34.3259	-16.1524	HAL2	8760	0	0	0	9.000000e-02	
+8763	C8	SLES	1	-10.6783	32.603	-15.2633	CTL2	8760	8764	8765	8766	-1.800000e-01	
+8764	H81	SLES	1	-11.5706	31.9578	-15.4994	HAL2	8763	0	0	0	9.000000e-02	
+8765	H82	SLES	1	-10.8401	33.162	-14.2981	HAL2	8763	0	0	0	9.000000e-02	
+8766	C9	SLES	1	-9.53409	31.6786	-15.0329	CTL2	8763	8767	8768	8769	-1.800000e-01	
+8767	H91	SLES	1	-9.33666	31.0756	-15.9472	HAL2	8766	0	0	0	9.000000e-02	
+8768	H92	SLES	1	-8.62022	32.2566	-14.7684	HAL2	8766	0	0	0	9.000000e-02	
+8769	C10	SLES	1	-10.0816	30.8516	-13.8714	CTL2	8766	8770	8771	8772	-1.800000e-01	
+8770	H10	SLES	1	-11.0412	30.3533	-14.1763	HAL2	8769	0	0	0	9.000000e-02	
+8771	H10	SLES	1	-10.3297	31.5254	-13.0065	HAL2	8769	0	0	0	9.000000e-02	
+8772	C11	SLES	1	-9.16354	29.7878	-13.3635	CTL2	8769	8773	8774	8775	-1.800000e-01	
+8773	H11	SLES	1	-8.93701	29.109	-14.2185	HAL2	8772	0	0	0	9.000000e-02	
+8774	H11	SLES	1	-8.22085	30.2883	-13.042	HAL2	8772	0	0	0	9.000000e-02	
+8775	C12	SLES	1	-9.84007	29.0446	-12.2081	CTL3	8772	8776	8777	8778	-2.700000e-01	
+8776	H12	SLES	1	-9.96615	27.9754	-12.4667	HAL3	8775	0	0	0	9.000000e-02	
+8777	H12	SLES	1	-9.24547	29.1626	-11.2813	HAL3	8775	0	0	0	9.000000e-02	
+8778	H12	SLES	1	-10.8607	29.4422	-11.9851	HAL3	8775	0	0	0	9.000000e-02	
+8779	NA	SLES	1	-26.7673	40.2093	-26.7829	NA	0	0	0	0	1.000000e+00	
+8780	S	SLES	1	-28.7813	38.3321	-25.5203	SL	8781	8782	8783	8784	1.330000e+00	
+8781	OS1	SLES	1	-27.4814	37.9235	-24.9611	OSL	8780	8785	0	0	-2.800000e-01	
+8782	OS2	SLES	1	-28.298	38.1273	-26.8676	O2L	8780	0	0	0	-6.500000e-01	
+8783	OS3	SLES	1	-28.6146	39.6722	-25.0068	O2L	8780	0	0	0	-6.500000e-01	
+8784	OS4	SLES	1	-29.7694	37.4535	-24.9605	O2L	8780	0	0	0	-6.500000e-01	
+8785	C2	SLES	1	-27.2305	36.9332	-24.046	CC32A	8781	8786	8787	8788	-1.100000e-01	
+8786	H2A	SLES	1	-27.5599	35.9355	-24.4397	HCA2	8785	0	0	0	9.000000e-02	
+8787	H2B	SLES	1	-27.7476	37.1461	-23.0729	HCA2	8785	0	0	0	9.000000e-02	
+8788	C1	SLES	1	-25.695	37.0068	-23.9034	CC32A	8785	8789	8790	8791	-1.000000e-02	
+8789	H1B	SLES	1	-25.1919	36.8246	-24.8883	HCA2	8788	0	0	0	9.000000e-02	
+8790	H1A	SLES	1	-25.3786	38.0077	-23.5195	HCA2	8788	0	0	0	9.000000e-02	
+8791	O1	SLES	1	-25.0606	36.1211	-23.039	OC30A	8788	8792	0	0	-3.400000e-01	
+8792	C2	SLES	1	-25.8604	35.1795	-22.3473	CC32A	8791	8793	8794	8795	-1.000000e-02	
+8793	H2A	SLES	1	-26.4153	34.5231	-23.0771	HCA2	8792	0	0	0	9.000000e-02	
+8794	H2B	SLES	1	-26.6064	35.6863	-21.6915	HCA2	8792	0	0	0	9.000000e-02	
+8795	C1	SLES	1	-24.5184	34.5532	-21.8202	CC32A	8792	8796	8797	8798	-1.000000e-02	
+8796	H1B	SLES	1	-24.7629	33.6013	-22.3099	HCA2	8795	0	0	0	9.000000e-02	
+8797	H1A	SLES	1	-24.9569	34.9256	-20.8245	HCA2	8795	0	0	0	9.000000e-02	
+8798	O1	SLES	1	-23.5732	34.0116	-20.9341	OC30A	8795	8799	0	0	-3.400000e-01	
+8799	C1	SLES	1	-23.9468	32.8753	-20.1678	CTL2	8798	8800	8801	8802	-1.800000e-01	
+8800	H11	SLES	1	-24.4466	32.0402	-20.7336	HAL2	8799	0	0	0	9.000000e-02	
+8801	H12	SLES	1	-24.6409	33.173	-19.3419	HAL2	8799	0	0	0	9.000000e-02	
+8802	C2	SLES	1	-22.5684	32.4654	-19.6511	CTL2	8799	8803	8804	8805	-1.800000e-01	
+8803	H21	SLES	1	-21.88	32.1084	-20.4544	HAL2	8802	0	0	0	9.000000e-02	
+8804	H22	SLES	1	-22.0602	33.273	-19.07	HAL2	8802	0	0	0	9.000000e-02	
+8805	C3	SLES	1	-22.8766	31.3446	-18.7427	CTL2	8802	8806	8807	8808	-1.800000e-01	
+8806	H31	SLES	1	-23.3839	30.5793	-19.391	HAL2	8805	0	0	0	9.000000e-02	
+8807	H32	SLES	1	-23.5726	31.7788	-17.9727	HAL2	8805	0	0	0	9.000000e-02	
+8808	C4	SLES	1	-21.7966	30.6338	-17.9935	CTL2	8805	8809	8810	8811	-1.800000e-01	
+8809	H41	SLES	1	-21.0577	30.1663	-18.6901	HAL2	8808	0	0	0	9.000000e-02	
+8810	H42	SLES	1	-21.243	31.3293	-17.3198	HAL2	8808	0	0	0	9.000000e-02	
+8811	C5	SLES	1	-22.6802	29.6207	-17.2532	CTL2	8808	8812	8813	8814	-1.800000e-01	
+8812	H51	SLES	1	-23.2658	29.0016	-17.9837	HAL2	8811	0	0	0	9.000000e-02	
+8813	H52	SLES	1	-23.4475	30.1504	-16.6296	HAL2	8811	0	0	0	9.000000e-02	
+8814	C6	SLES	1	-22.0049	28.6734	-16.3588	CTL2	8811	8815	8816	8817	-1.800000e-01	
+8815	H61	SLES	1	-22.3002	27.6469	-16.7079	HAL2	8814	0	0	0	9.000000e-02	
+8816	H62	SLES	1	-22.4822	28.7989	-15.3499	HAL2	8814	0	0	0	9.000000e-02	
+8817	C7	SLES	1	-20.4795	28.7885	-16.251	CTL2	8814	8818	8819	8820	-1.800000e-01	
+8818	H71	SLES	1	-19.9413	28.5936	-17.2085	HAL2	8817	0	0	0	9.000000e-02	
+8819	H72	SLES	1	-20.1258	29.7598	-15.8335	HAL2	8817	0	0	0	9.000000e-02	
+8820	C8	SLES	1	-20.2297	27.6875	-15.285	CTL2	8817	8821	8822	8823	-1.800000e-01	
+8821	H81	SLES	1	-20.6302	26.7497	-15.7628	HAL2	8820	0	0	0	9.000000e-02	
+8822	H82	SLES	1	-20.8195	27.9411	-14.3586	HAL2	8820	0	0	0	9.000000e-02	
+8823	C9	SLES	1	-18.8444	27.3778	-14.8358	CTL2	8820	8824	8825	8826	-1.800000e-01	
+8824	H91	SLES	1	-18.2121	27.0942	-15.7066	HAL2	8823	0	0	0	9.000000e-02	
+8825	H92	SLES	1	-18.3979	28.2626	-14.3289	HAL2	8823	0	0	0	9.000000e-02	
+8826	C10	SLES	1	-19.1199	26.214	-13.8858	CTL2	8823	8827	8828	8829	-1.800000e-01	
+8827	H10	SLES	1	-19.637	25.3839	-14.4386	HAL2	8826	0	0	0	9.000000e-02	
+8828	H10	SLES	1	-19.8209	26.5437	-13.0713	HAL2	8826	0	0	0	9.000000e-02	
+8829	C11	SLES	1	-17.9101	25.6325	-13.2294	CTL2	8826	8830	8831	8832	-1.800000e-01	
+8830	H11	SLES	1	-17.2268	25.2868	-14.0398	HAL2	8829	0	0	0	9.000000e-02	
+8831	H11	SLES	1	-17.4115	26.4539	-12.6646	HAL2	8829	0	0	0	9.000000e-02	
+8832	C12	SLES	1	-18.3354	24.4826	-12.3119	CTL3	8829	8833	8834	8835	-2.700000e-01	
+8833	H12	SLES	1	-17.8712	23.5359	-12.6498	HAL3	8832	0	0	0	9.000000e-02	
+8834	H12	SLES	1	-18.0576	24.7106	-11.2644	HAL3	8832	0	0	0	9.000000e-02	
+8835	H12	SLES	1	-19.4409	24.3175	-12.32	HAL3	8832	0	0	0	9.000000e-02	
+8836	NA	SLES	1	-38.1471	30.2692	-26.2746	NA	0	0	0	0	1.000000e+00	
+8837	S	SLES	1	-39.1136	27.4541	-25.713	SL	8838	8839	8840	8841	1.330000e+00	
+8838	OS1	SLES	1	-37.8629	27.5844	-24.9461	OSL	8837	8842	0	0	-2.800000e-01	
+8839	OS2	SLES	1	-38.4281	27.7872	-26.9417	O2L	8837	0	0	0	-6.500000e-01	
+8840	OS3	SLES	1	-39.6949	28.5761	-25.0124	O2L	8837	0	0	0	-6.500000e-01	
+8841	OS4	SLES	1	-39.6013	26.1221	-25.4899	O2L	8837	0	0	0	-6.500000e-01	
+8842	C2	SLES	1	-37.273	26.6534	-24.1297	CC32A	8838	8843	8844	8845	-1.100000e-01	
+8843	H2A	SLES	1	-37.0155	25.7257	-24.7059	HCA2	8842	0	0	0	9.000000e-02	
+8844	H2B	SLES	1	-37.9448	26.3913	-23.2697	HCA2	8842	0	0	0	9.000000e-02	
+8845	C1	SLES	1	-36.005	27.3962	-23.6564	CC32A	8842	8846	8847	8848	-1.000000e-02	
+8846	H1B	SLES	1	-35.3589	27.6809	-24.527	HCA2	8845	0	0	0	9.000000e-02	
+8847	H1A	SLES	1	-36.274	28.3228	-23.0922	HCA2	8845	0	0	0	9.000000e-02	
+8848	O1	SLES	1	-35.1301	26.7434	-22.7947	OC30A	8845	8849	0	0	-3.400000e-01	
+8849	C2	SLES	1	-35.4411	25.4162	-22.4118	CC32A	8848	8850	8851	8852	-1.000000e-02	
+8850	H2A	SLES	1	-35.5041	24.7494	-23.3189	HCA2	8849	0	0	0	9.000000e-02	
+8851	H2B	SLES	1	-36.4153	25.3686	-21.8712	HCA2	8849	0	0	0	9.000000e-02	
+8852	C1	SLES	1	-34.0427	25.3853	-21.6944	CC32A	8849	8853	8854	8855	-1.000000e-02	
+8853	H1B	SLES	1	-33.7228	24.5566	-22.3398	HCA2	8852	0	0	0	9.000000e-02	
+8854	H1A	SLES	1	-34.7283	25.2919	-20.7759	HCA2	8852	0	0	0	9.000000e-02	
+8855	O1	SLES	1	-33.0726	25.1677	-20.7027	OC30A	8852	8856	0	0	-3.400000e-01	
+8856	C1	SLES	1	-32.9299	23.854	-20.1813	CTL2	8855	8857	8858	8859	-1.800000e-01	
+8857	H11	SLES	1	-32.8779	23.0241	-20.9401	HAL2	8856	0	0	0	9.000000e-02	
+8858	H12	SLES	1	-33.7775	23.6143	-19.4909	HAL2	8856	0	0	0	9.000000e-02	
+8859	C2	SLES	1	-31.6056	24.0284	-19.4392	CTL2	8856	8860	8861	8862	-1.800000e-01	
+8860	H21	SLES	1	-30.7365	24.2098	-20.1162	HAL2	8859	0	0	0	9.000000e-02	
+8861	H22	SLES	1	-31.6388	24.8354	-18.6672	HAL2	8859	0	0	0	9.000000e-02	
+8862	C3	SLES	1	-31.432	22.7282	-18.7642	CTL2	8859	8863	8864	8865	-1.800000e-01	
+8863	H31	SLES	1	-31.4105	21.9724	-19.5959	HAL2	8862	0	0	0	9.000000e-02	
+8864	H32	SLES	1	-32.3415	22.617	-18.1114	HAL2	8862	0	0	0	9.000000e-02	
+8865	C4	SLES	1	-30.2453	22.4563	-17.8977	CTL2	8862	8866	8867	8868	-1.800000e-01	
+8866	H41	SLES	1	-29.2916	22.5431	-18.4745	HAL2	8865	0	0	0	9.000000e-02	
+8867	H42	SLES	1	-30.1957	23.168	-17.0404	HAL2	8865	0	0	0	9.000000e-02	
+8868	C5	SLES	1	-30.5992	21.0186	-17.4943	CTL2	8865	8869	8870	8871	-1.800000e-01	
+8869	H51	SLES	1	-30.7069	20.3698	-18.404	HAL2	8868	0	0	0	9.000000e-02	
+8870	H52	SLES	1	-31.599	20.9877	-16.9866	HAL2	8868	0	0	0	9.000000e-02	
+8871	C6	SLES	1	-29.6625	20.3252	-16.6026	CTL2	8868	8872	8873	8874	-1.800000e-01	
+8872	H61	SLES	1	-29.3671	19.379	-17.132	HAL2	8871	0	0	0	9.000000e-02	
+8873	H62	SLES	1	-30.2615	19.9986	-15.7104	HAL2	8871	0	0	0	9.000000e-02	
+8874	C7	SLES	1	-28.4194	21.1063	-16.16	CTL2	8871	8875	8876	8877	-1.800000e-01	
+8875	H71	SLES	1	-27.7402	21.3905	-16.9982	HAL2	8874	0	0	0	9.000000e-02	
+8876	H72	SLES	1	-28.6458	22.0175	-15.559	HAL2	8874	0	0	0	9.000000e-02	
+8877	C8	SLES	1	-27.7822	20.0688	-15.3084	CTL2	8874	8878	8879	8880	-1.800000e-01	
+8878	H81	SLES	1	-27.6051	19.1776	-15.9736	HAL2	8877	0	0	0	9.000000e-02	
+8879	H82	SLES	1	-28.5309	19.818	-14.504	HAL2	8877	0	0	0	9.000000e-02	
+8880	C9	SLES	1	-26.4929	20.347	-14.6177	CTL2	8877	8881	8882	8883	-1.800000e-01	
+8881	H91	SLES	1	-25.6998	20.5799	-15.3629	HAL2	8880	0	0	0	9.000000e-02	
+8882	H92	SLES	1	-26.6079	21.2076	-13.9211	HAL2	8880	0	0	0	9.000000e-02	
+8883	C10	SLES	1	-26.2752	19.0161	-13.9008	CTL2	8880	8884	8885	8886	-1.800000e-01	
+8884	H10	SLES	1	-26.2421	18.1796	-14.6501	HAL2	8883	0	0	0	9.000000e-02	
+8885	H10	SLES	1	-27.1431	18.8031	-13.2191	HAL2	8883	0	0	0	9.000000e-02	
+8886	C11	SLES	1	-25.0289	18.9352	-13.0807	CTL2	8883	8887	8888	8889	-1.800000e-01	
+8887	H11	SLES	1	-24.1688	19.1253	-13.7642	HAL2	8886	0	0	0	9.000000e-02	
+8888	H11	SLES	1	-25.0751	19.753	-12.3247	HAL2	8886	0	0	0	9.000000e-02	
+8889	C12	SLES	1	-24.9429	17.5538	-12.4254	CTL3	8886	8890	8891	8892	-2.700000e-01	
+8890	H12	SLES	1	-24.0342	17.0249	-12.7727	HAL3	8889	0	0	0	9.000000e-02	
+8891	H12	SLES	1	-24.947	17.6561	-11.3226	HAL3	8889	0	0	0	9.000000e-02	
+8892	H12	SLES	1	-25.8123	16.9024	-12.6885	HAL3	8889	0	0	0	9.000000e-02	
+8893	NA	SLES	1	-46.0377	17.0095	-25.7699	NA	0	0	0	0	1.000000e+00	
+8894	S	SLES	1	-45.5292	14.0266	-25.9025	SL	8895	8896	8897	8898	1.330000e+00	
+8895	OS1	SLES	1	-44.5456	14.5349	-24.9311	OSL	8894	8899	0	0	-2.800000e-01	
+8896	OS2	SLES	1	-45.0305	14.9246	-26.9201	O2L	8894	0	0	0	-6.500000e-01	
+8897	OS3	SLES	1	-46.622	14.5436	-25.1115	O2L	8894	0	0	0	-6.500000e-01	
+8898	OS4	SLES	1	-45.3126	12.6113	-26.0116	O2L	8894	0	0	0	-6.500000e-01	
+8899	C2	SLES	1	-43.6197	13.8197	-24.2153	CC32A	8895	8900	8901	8902	-1.100000e-01	
+8900	H2A	SLES	1	-42.9103	13.2877	-24.9028	HCA2	8899	0	0	0	9.000000e-02	
+8901	H2B	SLES	1	-44.1215	13.0771	-23.5399	HCA2	8899	0	0	0	9.000000e-02	
+8902	C1	SLES	1	-42.9056	14.9285	-23.4127	CC32A	8899	8903	8904	8905	-1.000000e-02	
+8903	H1B	SLES	1	-42.4366	15.6809	-24.0984	HCA2	8902	0	0	0	9.000000e-02	
+8904	H1A	SLES	1	-43.6237	15.4571	-22.7388	HCA2	8902	0	0	0	9.000000e-02	
+8905	O1	SLES	1	-41.8704	14.572	-22.5551	OC30A	8902	8906	0	0	-3.400000e-01	
+8906	C2	SLES	1	-41.511	13.2046	-22.4795	CC32A	8905	8907	8908	8909	-1.000000e-02	
+8907	H2A	SLES	1	-41.1908	12.8253	-23.492	HCA2	8906	0	0	0	9.000000e-02	
+8908	H2B	SLES	1	-42.3641	12.581	-22.1234	HCA2	8906	0	0	0	9.000000e-02	
+8909	C1	SLES	1	-40.3174	13.6561	-21.5617	CC32A	8906	8910	8911	8912	-1.000000e-02	
+8910	H1B	SLES	1	-39.5986	13.2541	-22.2878	HCA2	8909	0	0	0	9.000000e-02	
+8911	H1A	SLES	1	-40.9171	13.0368	-20.8006	HCA2	8909	0	0	0	9.000000e-02	
+8912	O1	SLES	1	-39.4196	13.6834	-20.4823	OC30A	8909	8913	0	0	-3.400000e-01	
+8913	C1	SLES	1	-38.6794	12.5052	-20.196	CTL2	8912	8914	8915	8916	-1.800000e-01	
+8914	H11	SLES	1	-38.187	12.0048	-21.076	HAL2	8913	0	0	0	9.000000e-02	
+8915	H12	SLES	1	-39.3362	11.7408	-19.7094	HAL2	8913	0	0	0	9.000000e-02	
+8916	C2	SLES	1	-37.6522	13.0913	-19.2284	CTL2	8913	8917	8918	8919	-1.800000e-01	
+8917	H21	SLES	1	-36.9487	13.8128	-19.7093	HAL2	8916	0	0	0	9.000000e-02	
+8918	H22	SLES	1	-38.1176	13.5778	-18.3367	HAL2	8916	0	0	0	9.000000e-02	
+8919	C3	SLES	1	-36.9	11.902	-18.7857	CTL2	8916	8920	8921	8922	-1.800000e-01	
+8920	H31	SLES	1	-36.4665	11.4681	-19.7276	HAL2	8919	0	0	0	9.000000e-02	
+8921	H32	SLES	1	-37.6716	11.2273	-18.322	HAL2	8919	0	0	0	9.000000e-02	
+8922	C4	SLES	1	-35.7803	12.0139	-17.8023	CTL2	8919	8923	8924	8925	-1.800000e-01	
+8923	H41	SLES	1	-34.9623	12.6701	-18.1897	HAL2	8922	0	0	0	9.000000e-02	
+8924	H42	SLES	1	-36.1316	12.4372	-16.8321	HAL2	8922	0	0	0	9.000000e-02	
+8925	C5	SLES	1	-35.4052	10.5274	-17.7343	CTL2	8922	8926	8927	8928	-1.800000e-01	
+8926	H51	SLES	1	-35.1326	10.1433	-18.7533	HAL2	8925	0	0	0	9.000000e-02	
+8927	H52	SLES	1	-36.287	9.91398	-17.4111	HAL2	8925	0	0	0	9.000000e-02	
+8928	C6	SLES	1	-34.298	10.1579	-16.8451	CTL2	8925	8929	8930	8931	-1.800000e-01	
+8929	H61	SLES	1	-33.549	9.6164	-17.4844	HAL2	8928	0	0	0	9.000000e-02	
+8930	H62	SLES	1	-34.7066	9.38649	-16.1384	HAL2	8928	0	0	0	9.000000e-02	
+8931	C7	SLES	1	-33.6227	11.2951	-16.0691	CTL2	8928	8932	8933	8934	-1.800000e-01	
+8932	H71	SLES	1	-33.1264	12.0547	-16.7182	HAL2	8931	0	0	0	9.000000e-02	
+8933	H72	SLES	1	-34.2982	11.8216	-15.3555	HAL2	8931	0	0	0	9.000000e-02	
+8934	C8	SLES	1	-32.6053	10.5028	-15.3311	CTL2	8931	8935	8936	8937	-1.800000e-01	
+8935	H81	SLES	1	-31.979	9.98586	-16.1113	HAL2	8934	0	0	0	9.000000e-02	
+8936	H82	SLES	1	-33.1767	9.74745	-14.72	HAL2	8934	0	0	0	9.000000e-02	
+8937	C9	SLES	1	-31.6566	11.1733	-14.3999	CTL2	8934	8938	8939	8940	-1.800000e-01	
+8938	H91	SLES	1	-31.041	11.9198	-14.9498	HAL2	8937	0	0	0	9.000000e-02	
+8939	H92	SLES	1	-32.2155	11.6856	-13.5848	HAL2	8937	0	0	0	9.000000e-02	
+8940	C10	SLES	1	-30.8532	9.96835	-13.9151	CTL2	8937	8941	8942	8943	-1.800000e-01	
+8941	H10	SLES	1	-30.3746	9.45124	-14.7902	HAL2	8940	0	0	0	9.000000e-02	
+8942	H10	SLES	1	-31.5403	9.21928	-13.4353	HAL2	8940	0	0	0	9.000000e-02	
+8943	C11	SLES	1	-29.7728	10.2818	-12.9317	CTL2	8940	8944	8945	8946	-1.800000e-01	
+8944	H11	SLES	1	-29.0813	11.0082	-13.4187	HAL2	8943	0	0	0	9.000000e-02	
+8945	H11	SLES	1	-30.2541	10.7753	-12.0557	HAL2	8943	0	0	0	9.000000e-02	
+8946	C12	SLES	1	-29.0561	8.98736	-12.5373	CTL3	8943	8947	8948	8949	-2.700000e-01	
+8947	H12	SLES	1	-27.9877	9.04287	-12.8232	HAL3	8946	0	0	0	9.000000e-02	
+8948	H12	SLES	1	-29.1685	8.80748	-11.4504	HAL3	8946	0	0	0	9.000000e-02	
+8949	H12	SLES	1	-29.4793	8.0913	-13.0544	HAL3	8946	0	0	0	9.000000e-02	
+8950	NA	SLES	1	-49.3873	1.64418	-25.3182	NA	0	0	0	0	1.000000e+00	
+8951	S	SLES	1	-47.5064	-0.607557	-26.0705	SL	8952	8953	8954	8955	1.330000e+00	
+8952	OS1	SLES	1	-46.8673	0.0495181	-24.9176	OSL	8951	8956	0	0	-2.800000e-01	
+8953	OS2	SLES	1	-47.5268	0.637759	-26.805	O2L	8951	0	0	0	-6.500000e-01	
+8954	OS3	SLES	1	-48.694	-0.880562	-25.2945	O2L	8951	0	0	0	-6.500000e-01	
+8955	OS4	SLES	1	-46.6367	-1.67631	-26.4746	O2L	8951	0	0	0	-6.500000e-01	
+8956	C2	SLES	1	-45.6946	-0.293442	-24.2944	CC32A	8952	8957	8958	8959	-1.100000e-01	
+8957	H2A	SLES	1	-44.8331	-0.239842	-25.0112	HCA2	8956	0	0	0	9.000000e-02	
+8958	H2B	SLES	1	-45.7599	-1.32482	-23.8568	HCA2	8956	0	0	0	9.000000e-02	
+8959	C1	SLES	1	-45.5852	0.785828	-23.1959	CC32A	8956	8960	8961	8962	-1.000000e-02	
+8960	H1B	SLES	1	-45.5536	1.81251	-23.6445	HCA2	8959	0	0	0	9.000000e-02	
+8961	H1A	SLES	1	-46.453	0.728524	-22.4939	HCA2	8959	0	0	0	9.000000e-02	
+8962	O1	SLES	1	-44.4864	0.763312	-22.3436	OC30A	8959	8963	0	0	-3.400000e-01	
+8963	C2	SLES	1	-43.5104	-0.242648	-22.5438	CC32A	8962	8964	8965	8966	-1.000000e-02	
+8964	H2A	SLES	1	-43.071	-0.164001	-23.5793	HCA2	8963	0	0	0	9.000000e-02	
+8965	H2B	SLES	1	-43.9482	-1.26114	-22.4233	HCA2	8963	0	0	0	9.000000e-02	
+8966	C1	SLES	1	-42.6613	0.478817	-21.4351	CC32A	8963	8967	8968	8969	-1.000000e-02	
+8967	H1B	SLES	1	-41.8551	0.65649	-22.159	HCA2	8966	0	0	0	9.000000e-02	
+8968	H1A	SLES	1	-42.8697	-0.515444	-20.8962	HCA2	8966	0	0	0	9.000000e-02	
+8969	O1	SLES	1	-41.8627	0.661847	-20.2945	OC30A	8966	8970	0	0	-3.400000e-01	
+8970	C1	SLES	1	-40.6396	-0.0556061	-20.2104	CTL2	8969	8971	8972	8973	-1.800000e-01	
+8971	H11	SLES	1	-39.9878	-0.0306716	-21.128	HAL2	8970	0	0	0	9.000000e-02	
+8972	H12	SLES	1	-40.8345	-1.13244	-19.9761	HAL2	8970	0	0	0	9.000000e-02	
+8973	C2	SLES	1	-39.9998	0.688909	-19.0394	CTL2	8970	8974	8975	8976	-1.800000e-01	
+8974	H21	SLES	1	-39.7432	1.75006	-19.2733	HAL2	8973	0	0	0	9.000000e-02	
+8975	H22	SLES	1	-40.6209	0.661981	-18.111	HAL2	8973	0	0	0	9.000000e-02	
+8976	C3	SLES	1	-38.757	-0.0705721	-18.805	CTL2	8973	8977	8978	8979	-1.800000e-01	
+8977	H31	SLES	1	-38.1905	-0.00200562	-19.7734	HAL2	8976	0	0	0	9.000000e-02	
+8978	H32	SLES	1	-39.0964	-1.1202	-18.5838	HAL2	8976	0	0	0	9.000000e-02	
+8979	C4	SLES	1	-37.8074	0.312422	-17.7167	CTL2	8976	8980	8981	8982	-1.800000e-01	
+8980	H41	SLES	1	-37.4167	1.34952	-17.8635	HAL2	8979	0	0	0	9.000000e-02	
+8981	H42	SLES	1	-38.2962	0.266707	-16.7153	HAL2	8979	0	0	0	9.000000e-02	
+8982	C5	SLES	1	-36.7603	-0.785032	-17.9497	CTL2	8979	8983	8984	8985	-1.800000e-01	
+8983	H51	SLES	1	-36.3604	-0.731426	-18.9972	HAL2	8982	0	0	0	9.000000e-02	
+8984	H52	SLES	1	-37.229	-1.8004	-17.8616	HAL2	8982	0	0	0	9.000000e-02	
+8985	C6	SLES	1	-35.5914	-0.792326	-17.0625	CTL2	8982	8986	8987	8988	-1.800000e-01	
+8986	H61	SLES	1	-34.6896	-0.739757	-17.7309	HAL2	8985	0	0	0	9.000000e-02	
+8987	H62	SLES	1	-35.5605	-1.81162	-16.592	HAL2	8985	0	0	0	9.000000e-02	
+8988	C7	SLES	1	-35.5303	0.29928	-15.9872	CTL2	8985	8989	8990	8991	-1.800000e-01	
+8989	H71	SLES	1	-35.4774	1.33595	-16.396	HAL2	8988	0	0	0	9.000000e-02	
+8990	H72	SLES	1	-36.3589	0.250531	-15.2431	HAL2	8988	0	0	0	9.000000e-02	
+8991	C8	SLES	1	-34.2398	-0.0712677	-15.351	CTL2	8988	8992	8993	8994	-1.800000e-01	
+8992	H81	SLES	1	-33.4605	-0.0213796	-16.1624	HAL2	8991	0	0	0	9.000000e-02	
+8993	H82	SLES	1	-34.3614	-1.13052	-14.9854	HAL2	8991	0	0	0	9.000000e-02	
+8994	C9	SLES	1	-33.7105	0.716524	-14.2038	CTL2	8991	8995	8996	8997	-1.800000e-01	
+8995	H91	SLES	1	-33.5444	1.77424	-14.5077	HAL2	8994	0	0	0	9.000000e-02	
+8996	H92	SLES	1	-34.4277	0.685989	-13.353	HAL2	8994	0	0	0	9.000000e-02	
+8997	C10	SLES	1	-32.4142	-0.0423176	-13.9272	CTL2	8994	8998	8999	9000	-1.800000e-01	
+8998	H10	SLES	1	-31.7664	-0.0391775	-14.8451	HAL2	8997	0	0	0	9.000000e-02	
+8999	H10	SLES	1	-32.6433	-1.11881	-13.6988	HAL2	8997	0	0	0	9.000000e-02	
+9000	C11	SLES	1	-31.5962	0.492708	-12.7971	CTL2	8997	9001	9002	9003	-1.800000e-01	
+9001	H11	SLES	1	-31.3524	1.55386	-13.0372	HAL2	9000	0	0	0	9.000000e-02	
+9002	H11	SLES	1	-32.2349	0.468091	-11.8839	HAL2	9000	0	0	0	9.000000e-02	
+9003	C12	SLES	1	-30.3348	-0.360704	-12.6368	CTL3	9000	9004	9005	9006	-2.700000e-01	
+9004	H12	SLES	1	-29.4329	0.261463	-12.7964	HAL3	9003	0	0	0	9.000000e-02	
+9005	H12	SLES	1	-30.3208	-0.832578	-11.6351	HAL3	9003	0	0	0	9.000000e-02	
+9006	H12	SLES	1	-30.2855	-1.19245	-13.3819	HAL3	9003	0	0	0	9.000000e-02	
+9007	NA	SLES	1	-47.5925	-14.2263	-24.9638	NA	0	0	0	0	1.000000e+00	
+9008	S	SLES	1	-44.9546	-15.055	-26.2004	SL	9009	9010	9011	9012	1.330000e+00	
+9009	OS1	SLES	1	-44.5925	-14.451	-24.9069	OSL	9008	9013	0	0	-2.800000e-01	
+9010	OS2	SLES	1	-45.6335	-13.845	-26.6074	O2L	9008	0	0	0	-6.500000e-01	
+9011	OS3	SLES	1	-45.7893	-16.0342	-25.5433	O2L	9008	0	0	0	-6.500000e-01	
+9012	OS4	SLES	1	-43.7275	-15.4488	-26.8336	O2L	9008	0	0	0	-6.500000e-01	
+9013	C2	SLES	1	-43.3422	-14.3165	-24.3592	CC32A	9009	9014	9015	9016	-1.100000e-01	
+9014	H2A	SLES	1	-42.6835	-13.6937	-25.0204	HCA2	9013	0	0	0	9.000000e-02	
+9015	H2B	SLES	1	-42.8688	-15.3197	-24.1894	HCA2	9013	0	0	0	9.000000e-02	
+9016	C1	SLES	1	-43.6487	-13.5983	-23.0273	CC32A	9013	9017	9018	9019	-1.000000e-02	
+9017	H1B	SLES	1	-44.1505	-12.6128	-23.2097	HCA2	9016	0	0	0	9.000000e-02	
+9018	H1A	SLES	1	-44.3126	-14.2239	-22.3816	HCA2	9016	0	0	0	9.000000e-02	
+9019	O1	SLES	1	-42.5922	-13.2799	-22.1808	OC30A	9016	9020	0	0	-3.400000e-01	
+9020	C2	SLES	1	-41.2815	-13.6153	-22.5985	CC32A	9019	9021	9022	9023	-1.000000e-02	
+9021	H2A	SLES	1	-41.0357	-13.103	-23.5724	HCA2	9020	0	0	0	9.000000e-02	
+9022	H2B	SLES	1	-41.1716	-14.7157	-22.7417	HCA2	9020	0	0	0	9.000000e-02	
+9023	C1	SLES	1	-40.7702	-12.8456	-21.3269	CC32A	9020	9024	9025	9026	-1.000000e-02	
+9024	H1B	SLES	1	-40.2193	-12.1428	-21.966	HCA2	9023	0	0	0	9.000000e-02	
+9025	H1A	SLES	1	-40.4297	-13.9093	-21.0533	HCA2	9023	0	0	0	9.000000e-02	
+9026	O1	SLES	1	-40.0454	-12.5631	-20.1578	OC30A	9023	9027	0	0	-3.400000e-01	
+9027	C1	SLES	1	-38.6268	-12.5994	-20.2233	CTL2	9026	9028	9029	9030	-1.800000e-01	
+9028	H11	SLES	1	-38.158	-12.0567	-21.091	HAL2	9027	0	0	0	9.000000e-02	
+9029	H12	SLES	1	-38.2654	-13.6577	-20.2647	HAL2	9027	0	0	0	9.000000e-02	
+9030	C2	SLES	1	-38.3036	-11.9252	-18.8906	CTL2	9027	9031	9032	9033	-1.800000e-01	
+9031	H21	SLES	1	-38.6036	-10.8504	-18.8512	HAL2	9030	0	0	0	9.000000e-02	
+9032	H22	SLES	1	-38.7436	-12.4572	-18.0122	HAL2	9030	0	0	0	9.000000e-02	
+9033	C3	SLES	1	-36.8332	-12.0215	-18.8203	CTL2	9030	9034	9035	9036	-1.800000e-01	
+9034	H31	SLES	1	-36.4646	-11.4715	-19.7286	HAL2	9033	0	0	0	9.000000e-02	
+9035	H32	SLES	1	-36.6124	-13.1235	-18.8712	HAL2	9033	0	0	0	9.000000e-02	
+9036	C4	SLES	1	-36.0758	-11.4851	-17.6492	CTL2	9033	9037	9038	9039	-1.800000e-01	
+9037	H41	SLES	1	-36.2385	-10.3857	-17.528	HAL2	9036	0	0	0	9.000000e-02	
+9038	H42	SLES	1	-36.3838	-11.9857	-16.7013	HAL2	9036	0	0	0	9.000000e-02	
+9039	C5	SLES	1	-34.6629	-11.8563	-18.1193	CTL2	9036	9040	9041	9042	-1.800000e-01	
+9040	H51	SLES	1	-34.441	-11.3815	-19.1119	HAL2	9039	0	0	0	9.000000e-02	
+9041	H52	SLES	1	-34.5846	-12.9616	-18.2939	HAL2	9039	0	0	0	9.000000e-02	
+9042	C6	SLES	1	-33.5488	-11.4991	-17.2336	CTL2	9039	9043	9044	9045	-1.800000e-01	
+9043	H61	SLES	1	-32.8495	-10.8686	-17.8471	HAL2	9042	0	0	0	9.000000e-02	
+9044	H62	SLES	1	-32.9935	-12.4531	-17.0267	HAL2	9042	0	0	0	9.000000e-02	
+9045	C7	SLES	1	-33.9057	-10.7885	-15.9224	CTL2	9042	9046	9047	9048	-1.800000e-01	
+9046	H71	SLES	1	-34.3896	-9.79325	-16.0632	HAL2	9045	0	0	0	9.000000e-02	
+9047	H72	SLES	1	-34.5351	-11.3975	-15.2327	HAL2	9045	0	0	0	9.000000e-02	
+9048	C8	SLES	1	-32.5379	-10.6234	-15.3661	CTL2	9045	9049	9050	9051	-1.800000e-01	
+9049	H81	SLES	1	-31.9588	-10.0221	-16.1218	HAL2	9048	0	0	0	9.000000e-02	
+9050	H82	SLES	1	-32.1076	-11.6611	-15.2743	HAL2	9048	0	0	0	9.000000e-02	
+9051	C9	SLES	1	-32.3342	-9.96043	-14.0486	CTL2	9048	9052	9053	9054	-1.800000e-01	
+9052	H91	SLES	1	-32.7187	-8.91648	-14.0799	HAL2	9051	0	0	0	9.000000e-02	
+9053	H92	SLES	1	-32.8642	-10.5244	-13.2484	HAL2	9051	0	0	0	9.000000e-02	
+9054	C10	SLES	1	-30.8131	-10.04	-13.9358	CTL2	9051	9055	9056	9057	-1.800000e-01	
+9055	H10	SLES	1	-30.3375	-9.51755	-14.8094	HAL2	9054	0	0	0	9.000000e-02	
+9056	H10	SLES	1	-30.4823	-11.1132	-13.9838	HAL2	9054	0	0	0	9.000000e-02	
+9057	C11	SLES	1	-30.2387	-9.4478	-12.6901	CTL2	9054	9058	9059	9060	-1.800000e-01	
+9058	H11	SLES	1	-30.5506	-8.3779	-12.6568	HAL2	9057	0	0	0	9.000000e-02	
+9059	H11	SLES	1	-30.6967	-9.98295	-11.8262	HAL2	9057	0	0	0	9.000000e-02	
+9060	C12	SLES	1	-28.715	-9.59794	-12.7142	CTL3	9057	9061	9062	9063	-2.700000e-01	
+9061	H12	SLES	1	-28.235	-8.60028	-12.695	HAL3	9060	0	0	0	9.000000e-02	
+9062	H12	SLES	1	-28.3812	-10.2168	-11.8586	HAL3	9060	0	0	0	9.000000e-02	
+9063	H12	SLES	1	-28.3517	-10.1098	-13.6391	HAL3	9060	0	0	0	9.000000e-02	
+9064	NA	SLES	1	-40.6627	-28.8086	-24.7412	NA	0	0	0	0	1.000000e+00	
+9065	S	SLES	1	-38.184	-27.9939	-26.2796	SL	9066	9067	9068	9069	1.330000e+00	
+9066	OS1	SLES	1	-37.9387	-27.5404	-24.8999	OSL	9065	9070	0	0	-2.800000e-01	
+9067	OS2	SLES	1	-39.4039	-27.2206	-26.3469	O2L	9065	0	0	0	-6.500000e-01	
+9068	OS3	SLES	1	-38.3476	-29.3583	-25.8337	O2L	9065	0	0	0	-6.500000e-01	
+9069	OS4	SLES	1	-37.0365	-27.6113	-27.0533	O2L	9065	0	0	0	-6.500000e-01	
+9070	C2	SLES	1	-36.824	-26.9141	-24.4034	CC32A	9066	9071	9072	9073	-1.100000e-01	
+9071	H2A	SLES	1	-36.6486	-25.9388	-24.9296	HCA2	9070	0	0	0	9.000000e-02	
+9072	H2B	SLES	1	-35.9178	-27.5682	-24.5053	HCA2	9070	0	0	0	9.000000e-02	
+9073	C1	SLES	1	-37.2074	-26.6981	-22.9235	CC32A	9070	9074	9075	9076	-1.000000e-02	
+9074	H1B	SLES	1	-38.1321	-26.0707	-22.8366	HCA2	9073	0	0	0	9.000000e-02	
+9075	H1A	SLES	1	-37.3886	-27.6756	-22.4127	HCA2	9073	0	0	0	9.000000e-02	
+9076	O1	SLES	1	-36.298	-26.0653	-22.0828	OC30A	9073	9077	0	0	-3.400000e-01	
+9077	C2	SLES	1	-35.0698	-25.6318	-22.6381	CC32A	9076	9078	9079	9080	-1.000000e-02	
+9078	H2A	SLES	1	-35.2532	-24.8951	-23.4719	HCA2	9077	0	0	0	9.000000e-02	
+9079	H2B	SLES	1	-34.4857	-26.489	-23.0474	HCA2	9077	0	0	0	9.000000e-02	
+9080	C1	SLES	1	-34.7753	-24.9599	-21.2478	CC32A	9077	9081	9082	9083	-1.000000e-02	
+9081	H1B	SLES	1	-34.7272	-23.9734	-21.7276	HCA2	9080	0	0	0	9.000000e-02	
+9082	H1A	SLES	1	-33.9397	-25.7498	-21.2566	HCA2	9080	0	0	0	9.000000e-02	
+9083	O1	SLES	1	-34.0853	-24.5797	-20.0854	OC30A	9080	9084	0	0	-3.400000e-01	
+9084	C1	SLES	1	-32.8448	-23.9034	-20.2332	CTL2	9083	9085	9086	9087	-1.800000e-01	
+9085	H11	SLES	1	-32.831	-23.0513	-20.9687	HAL2	9084	0	0	0	9.000000e-02	
+9086	H12	SLES	1	-32.0448	-24.6203	-20.5471	HAL2	9084	0	0	0	9.000000e-02	
+9087	C2	SLES	1	-32.6596	-23.4164	-18.7967	CTL2	9084	9088	9089	9090	-1.800000e-01	
+9088	H21	SLES	1	-33.4141	-22.655	-18.484	HAL2	9087	0	0	0	9.000000e-02	
+9089	H22	SLES	1	-32.6516	-24.2473	-18.0498	HAL2	9087	0	0	0	9.000000e-02	
+9090	C3	SLES	1	-31.324	-22.7909	-18.83	CTL2	9087	9091	9092	9093	-1.800000e-01	
+9091	H31	SLES	1	-31.4074	-21.9742	-19.5977	HAL2	9090	0	0	0	9.000000e-02	
+9092	H32	SLES	1	-30.6276	-23.6122	-19.1562	HAL2	9090	0	0	0	9.000000e-02	
+9093	C4	SLES	1	-30.7233	-22.1788	-17.6063	CTL2	9090	9094	9095	9096	-1.800000e-01	
+9094	H41	SLES	1	-31.3564	-21.3442	-17.2159	HAL2	9093	0	0	0	9.000000e-02	
+9095	H42	SLES	1	-30.6038	-22.9311	-16.7917	HAL2	9093	0	0	0	9.000000e-02	
+9096	C5	SLES	1	-29.3981	-21.716	-18.2265	CTL2	9093	9097	9098	9099	-1.800000e-01	
+9097	H51	SLES	1	-29.5878	-21.0196	-19.0862	HAL2	9096	0	0	0	9.000000e-02	
+9098	H52	SLES	1	-28.8443	-22.5871	-18.6657	HAL2	9096	0	0	0	9.000000e-02	
+9099	C6	SLES	1	-28.4503	-21.0291	-17.3415	CTL2	9096	9100	9101	9102	-1.800000e-01	
+9100	H61	SLES	1	-28.2352	-20.0361	-17.8219	HAL2	9099	0	0	0	9.000000e-02	
+9101	H62	SLES	1	-27.4896	-21.6079	-17.4	HAL2	9099	0	0	0	9.000000e-02	
+9102	C7	SLES	1	-28.8773	-20.8405	-15.8809	CTL2	9099	9103	9104	9105	-1.800000e-01	
+9103	H71	SLES	1	-29.7842	-20.2037	-15.7522	HAL2	9102	0	0	0	9.000000e-02	
+9104	H72	SLES	1	-29.0291	-21.7949	-15.3253	HAL2	9102	0	0	0	9.000000e-02	
+9105	C8	SLES	1	-27.6732	-20.1321	-15.3749	CTL2	9102	9106	9107	9108	-1.800000e-01	
+9106	H81	SLES	1	-27.5724	-19.1966	-15.9936	HAL2	9105	0	0	0	9.000000e-02	
+9107	H82	SLES	1	-26.8012	-20.8223	-15.5584	HAL2	9105	0	0	0	9.000000e-02	
+9108	C9	SLES	1	-27.5892	-19.7105	-13.9494	CTL2	9105	9109	9110	9111	-1.800000e-01	
+9109	H91	SLES	1	-28.4145	-19.0037	-13.7082	HAL2	9108	0	0	0	9.000000e-02	
+9110	H92	SLES	1	-27.6575	-20.5982	-13.2813	HAL2	9108	0	0	0	9.000000e-02	
+9111	C10	SLES	1	-26.2104	-19.0537	-13.9403	CTL2	9108	9112	9113	9114	-1.800000e-01	
+9112	H10	SLES	1	-26.1822	-18.2144	-14.6867	HAL2	9111	0	0	0	9.000000e-02	
+9113	H10	SLES	1	-25.4313	-19.797	-14.2625	HAL2	9111	0	0	0	9.000000e-02	
+9114	C11	SLES	1	-25.7827	-18.4975	-12.6211	CTL2	9111	9115	9116	9117	-1.800000e-01	
+9115	H11	SLES	1	-26.5463	-17.7449	-12.315	HAL2	9114	0	0	0	9.000000e-02	
+9116	H11	SLES	1	-25.7913	-19.3372	-11.8881	HAL2	9114	0	0	0	9.000000e-02	
+9117	C12	SLES	1	-24.391	-17.8743	-12.7618	CTL3	9114	9118	9119	9120	-2.700000e-01	
+9118	H12	SLES	1	-24.4343	-16.7926	-12.5288	HAL3	9117	0	0	0	9.000000e-02	
+9119	H12	SLES	1	-23.6731	-18.3958	-12.0991	HAL3	9117	0	0	0	9.000000e-02	
+9120	H12	SLES	1	-23.9878	-17.9618	-13.8006	HAL3	9117	0	0	0	9.000000e-02	
+9121	NA	SLES	1	-29.2829	-40.3834	-24.6723	NA	0	0	0	0	1.000000e+00	
+9122	S	SLES	1	-27.8517	-38.2677	-26.3002	SL	9123	9124	9125	9126	1.330000e+00	
+9123	OS1	SLES	1	-27.5572	-37.9288	-24.8975	OSL	9122	9127	0	0	-2.800000e-01	
+9124	OS2	SLES	1	-29.2737	-38.1949	-26.0489	O2L	9122	0	0	0	-6.500000e-01	
+9125	OS3	SLES	1	-27.2673	-39.5789	-26.1372	O2L	9122	0	0	0	-6.500000e-01	
+9126	OS4	SLES	1	-27.2046	-37.2759	-27.1123	O2L	9122	0	0	0	-6.500000e-01	
+9127	C2	SLES	1	-26.7816	-36.9021	-24.4226	CC32A	9123	9128	9129	9130	-1.100000e-01	
+9128	H2A	SLES	1	-27.1929	-35.9101	-24.7476	HCA2	9127	0	0	0	9.000000e-02	
+9129	H2B	SLES	1	-25.7206	-37.0058	-24.7735	HCA2	9127	0	0	0	9.000000e-02	
+9130	C1	SLES	1	-26.8974	-37.09	-22.8946	CC32A	9127	9131	9132	9133	-1.000000e-02	
+9131	H1B	SLES	1	-27.9651	-37.0166	-22.5616	HCA2	9130	0	0	0	9.000000e-02	
+9132	H1A	SLES	1	-26.4933	-38.0848	-22.5843	HCA2	9130	0	0	0	9.000000e-02	
+9133	O1	SLES	1	-26.2284	-36.202	-22.0592	OC30A	9130	9134	0	0	-3.400000e-01	
+9134	C2	SLES	1	-25.4891	-35.1538	-22.6588	CC32A	9133	9135	9136	9137	-1.000000e-02	
+9135	H2A	SLES	1	-26.1644	-34.5057	-23.2877	HCA2	9134	0	0	0	9.000000e-02	
+9136	H2B	SLES	1	-24.6769	-35.5528	-23.3104	HCA2	9134	0	0	0	9.000000e-02	
+9137	C1	SLES	1	-25.251	-34.6039	-21.2056	CC32A	9134	9138	9139	9140	-1.000000e-02	
+9138	H1B	SLES	1	-25.7673	-33.6708	-21.4672	HCA2	9137	0	0	0	9.000000e-02	
+9139	H1A	SLES	1	-24.1683	-34.871	-21.4862	HCA2	9137	0	0	0	9.000000e-02	
+9140	O1	SLES	1	-24.5859	-34.0817	-20.0845	OC30A	9137	9141	0	0	-3.400000e-01	
+9141	C1	SLES	1	-23.8617	-32.8694	-20.2392	CTL2	9140	9142	9143	9144	-1.800000e-01	
+9142	H11	SLES	1	-24.3997	-32.0369	-20.7729	HAL2	9141	0	0	0	9.000000e-02	
+9143	H12	SLES	1	-22.9082	-33.0531	-20.7956	HAL2	9141	0	0	0	9.000000e-02	
+9144	C2	SLES	1	-23.6225	-32.5383	-18.7668	CTL2	9141	9145	9146	9147	-1.800000e-01	
+9145	H21	SLES	1	-24.5576	-32.2937	-18.2079	HAL2	9144	0	0	0	9.000000e-02	
+9146	H22	SLES	1	-23.073	-33.3431	-18.2202	HAL2	9144	0	0	0	9.000000e-02	
+9147	C3	SLES	1	-22.7686	-31.3372	-18.8333	CTL2	9144	9148	9149	9150	-1.800000e-01	
+9148	H31	SLES	1	-23.3808	-30.5791	-19.3936	HAL2	9147	0	0	0	9.000000e-02	
+9149	H32	SLES	1	-21.8587	-31.6602	-19.4107	HAL2	9147	0	0	0	9.000000e-02	
+9150	C4	SLES	1	-22.2746	-30.6669	-17.5924	CTL2	9147	9151	9152	9153	-1.800000e-01	
+9151	H41	SLES	1	-23.1225	-30.3092	-16.9577	HAL2	9150	0	0	0	9.000000e-02	
+9152	H42	SLES	1	-21.6511	-31.3575	-16.9775	HAL2	9150	0	0	0	9.000000e-02	
+9153	C5	SLES	1	-21.479	-29.5376	-18.2609	CTL2	9150	9154	9155	9156	-1.800000e-01	
+9154	H51	SLES	1	-22.1467	-28.9241	-18.9226	HAL2	9153	0	0	0	9.000000e-02	
+9155	H52	SLES	1	-20.6929	-29.9598	-18.9407	HAL2	9153	0	0	0	9.000000e-02	
+9156	C6	SLES	1	-20.7926	-28.5895	-17.3759	CTL2	9153	9157	9158	9159	-1.800000e-01	
+9157	H61	SLES	1	-21.1683	-27.5685	-17.6575	HAL2	9156	0	0	0	9.000000e-02	
+9158	H62	SLES	1	-19.7104	-28.6071	-17.6755	HAL2	9156	0	0	0	9.000000e-02	
+9159	C7	SLES	1	-20.9374	-28.8202	-15.8668	CTL2	9156	9160	9161	9162	-1.800000e-01	
+9160	H71	SLES	1	-21.9853	-28.7351	-15.4936	HAL2	9159	0	0	0	9.000000e-02	
+9161	H72	SLES	1	-20.5091	-29.7863	-15.5119	HAL2	9159	0	0	0	9.000000e-02	
+9162	C8	SLES	1	-20.1207	-27.68	-15.3765	CTL2	9159	9163	9164	9165	-1.800000e-01	
+9163	H81	SLES	1	-20.5975	-26.7474	-15.7902	HAL2	9162	0	0	0	9.000000e-02	
+9164	H82	SLES	1	-19.0898	-27.8214	-15.8099	HAL2	9162	0	0	0	9.000000e-02	
+9165	C9	SLES	1	-19.9407	-27.4536	-13.916	CTL2	9162	9166	9167	9168	-1.800000e-01	
+9166	H91	SLES	1	-20.9267	-27.2821	-13.4291	HAL2	9165	0	0	0	9.000000e-02	
+9167	H92	SLES	1	-19.4474	-28.3352	-13.4483	HAL2	9165	0	0	0	9.000000e-02	
+9168	C10	SLES	1	-19.0551	-26.2096	-13.9401	CTL2	9165	9169	9170	9171	-1.800000e-01	
+9169	H10	SLES	1	-19.5771	-25.3797	-14.4889	HAL2	9168	0	0	0	9.000000e-02	
+9170	H10	SLES	1	-18.1091	-26.4252	-14.5075	HAL2	9168	0	0	0	9.000000e-02	
+9171	C11	SLES	1	-18.664	-25.6847	-12.597	CTL2	9168	9172	9173	9174	-1.800000e-01	
+9172	H11	SLES	1	-19.6042	-25.4514	-12.0451	HAL2	9171	0	0	0	9.000000e-02	
+9173	H11	SLES	1	-18.1277	-26.5035	-12.0637	HAL2	9171	0	0	0	9.000000e-02	
+9174	C12	SLES	1	-17.7836	-24.4445	-12.7749	CTL3	9171	9175	9176	9177	-2.700000e-01	
+9175	H12	SLES	1	-18.2712	-23.5636	-12.3142	HAL3	9174	0	0	0	9.000000e-02	
+9176	H12	SLES	1	-16.7838	-24.6224	-12.3331	HAL3	9174	0	0	0	9.000000e-02	
+9177	H12	SLES	1	-17.6164	-24.1912	-13.8507	HAL3	9174	0	0	0	9.000000e-02	
+9178	NA	SLES	1	-14.7438	-47.5855	-24.7639	NA	0	0	0	0	1.000000e+00	
+9179	S	SLES	1	-14.8999	-44.9567	-26.2603	SL	9180	9181	9182	9183	1.330000e+00	
+9180	OS1	SLES	1	-14.4693	-44.5922	-24.8998	OSL	9179	9184	0	0	-2.800000e-01	
+9181	OS2	SLES	1	-16.0849	-45.6035	-25.7426	O2L	9179	0	0	0	-6.500000e-01	
+9182	OS3	SLES	1	-13.753	-45.8199	-26.4241	O2L	9179	0	0	0	-6.500000e-01	
+9183	OS4	SLES	1	-15.0052	-43.7334	-27.0049	O2L	9179	0	0	0	-6.500000e-01	
+9184	C2	SLES	1	-14.1718	-43.3441	-24.4151	CC32A	9180	9185	9186	9187	-1.100000e-01	
+9185	H2A	SLES	1	-15.0618	-42.6652	-24.4922	HCA2	9184	0	0	0	9.000000e-02	
+9186	H2B	SLES	1	-13.304	-42.8957	-24.9677	HCA2	9184	0	0	0	9.000000e-02	
+9187	C1	SLES	1	-13.8156	-43.6458	-22.9434	CC32A	9184	9188	9189	9190	-1.000000e-02	
+9188	H1B	SLES	1	-14.6794	-44.1228	-22.4117	HCA2	9187	0	0	0	9.000000e-02	
+9189	H1A	SLES	1	-12.9341	-44.3299	-22.8796	HCA2	9187	0	0	0	9.000000e-02	
+9190	O1	SLES	1	-13.4579	-42.5898	-22.1121	OC30A	9187	9191	0	0	-3.400000e-01	
+9191	C2	SLES	1	-13.4597	-41.2836	-22.6586	CC32A	9190	9192	9193	9194	-1.000000e-02	
+9192	H2A	SLES	1	-14.4877	-41.0171	-23.0377	HCA2	9191	0	0	0	9.000000e-02	
+9193	H2B	SLES	1	-12.7388	-41.198	-23.5051	HCA2	9191	0	0	0	9.000000e-02	
+9194	C1	SLES	1	-13.1632	-40.7659	-21.2043	CC32A	9191	9195	9196	9197	-1.000000e-02	
+9195	H1B	SLES	1	-14.0999	-40.1931	-21.2103	HCA2	9194	0	0	0	9.000000e-02	
+9196	H1A	SLES	1	-12.184	-40.4528	-21.7195	HCA2	9194	0	0	0	9.000000e-02	
+9197	O1	SLES	1	-12.5698	-40.0453	-20.1552	OC30A	9194	9198	0	0	-3.400000e-01	
+9198	C1	SLES	1	-12.5539	-38.6275	-20.2408	CTL2	9197	9199	9200	9201	-1.800000e-01	
+9199	H11	SLES	1	-13.5277	-38.1383	-20.523	HAL2	9198	0	0	0	9.000000e-02	
+9200	H12	SLES	1	-11.7899	-38.2904	-20.9859	HAL2	9198	0	0	0	9.000000e-02	
+9201	C2	SLES	1	-12.15	-38.3006	-18.8038	CTL2	9198	9202	9203	9204	-1.800000e-01	
+9202	H21	SLES	1	-12.926	-38.5758	-18.0497	HAL2	9201	0	0	0	9.000000e-02	
+9203	H22	SLES	1	-11.1761	-38.7607	-18.5068	HAL2	9201	0	0	0	9.000000e-02	
+9204	C3	SLES	1	-11.9971	-36.8335	-18.8297	CTL2	9201	9205	9206	9207	-1.800000e-01	
+9205	H31	SLES	1	-13.006	-36.4441	-19.1361	HAL2	9204	0	0	0	9.000000e-02	
+9206	H32	SLES	1	-11.2105	-36.638	-19.6099	HAL2	9204	0	0	0	9.000000e-02	
+9207	C4	SLES	1	-11.5896	-36.0744	-17.6088	CTL2	9204	9208	9209	9210	-1.800000e-01	
+9208	H41	SLES	1	-12.3258	-36.2125	-16.7789	HAL2	9207	0	0	0	9.000000e-02	
+9209	H42	SLES	1	-10.5893	-36.4025	-17.2405	HAL2	9207	0	0	0	9.000000e-02	
+9210	C5	SLES	1	-11.5978	-34.6663	-18.2191	CTL2	9207	9211	9212	9213	-1.800000e-01	
+9211	H51	SLES	1	-12.6111	-34.4245	-18.6371	HAL2	9210	0	0	0	9.000000e-02	
+9212	H52	SLES	1	-10.8951	-34.6122	-19.0918	HAL2	9210	0	0	0	9.000000e-02	
+9213	C6	SLES	1	-11.2411	-33.5522	-17.3332	CTL2	9210	9214	9215	9216	-1.800000e-01	
+9214	H61	SLES	1	-12.1038	-32.833	-17.3702	HAL2	9213	0	0	0	9.000000e-02	
+9215	H62	SLES	1	-10.3829	-33.0212	-17.826	HAL2	9213	0	0	0	9.000000e-02	
+9216	C7	SLES	1	-10.8943	-33.9043	-15.8815	CTL2	9213	9217	9218	9219	-1.800000e-01	
+9217	H71	SLES	1	-11.737	-34.3636	-15.3126	HAL2	9216	0	0	0	9.000000e-02	
+9218	H72	SLES	1	-9.99477	-34.5539	-15.7743	HAL2	9216	0	0	0	9.000000e-02	
+9219	C8	SLES	1	-10.6109	-32.5381	-15.3709	CTL2	9216	9220	9221	9222	-1.800000e-01	
+9220	H81	SLES	1	-11.5503	-31.9383	-15.5317	HAL2	9219	0	0	0	9.000000e-02	
+9221	H82	SLES	1	-9.77105	-32.133	-16.0041	HAL2	9219	0	0	0	9.000000e-02	
+9222	C9	SLES	1	-10.2116	-32.3308	-13.9516	CTL2	9219	9223	9224	9225	-1.800000e-01	
+9223	H91	SLES	1	-11.0144	-32.6906	-13.2698	HAL2	9222	0	0	0	9.000000e-02	
+9224	H92	SLES	1	-9.26889	-32.881	-13.7332	HAL2	9222	0	0	0	9.000000e-02	
+9225	C10	SLES	1	-10.0415	-30.8131	-13.9352	CTL2	9222	9226	9227	9228	-1.800000e-01	
+9226	H10	SLES	1	-11.0042	-30.3176	-14.2354	HAL2	9225	0	0	0	9.000000e-02	
+9227	H10	SLES	1	-9.2717	-30.507	-14.6949	HAL2	9225	0	0	0	9.000000e-02	
+9228	C11	SLES	1	-9.62945	-30.2363	-12.62	CTL2	9225	9229	9230	9231	-1.800000e-01	
+9229	H11	SLES	1	-10.4063	-30.5234	-11.8736	HAL2	9228	0	0	0	9.000000e-02	
+9230	H11	SLES	1	-8.66348	-30.7144	-12.3357	HAL2	9228	0	0	0	9.000000e-02	
+9231	C12	SLES	1	-9.49898	-28.7163	-12.7524	CTL3	9228	9232	9233	9234	-2.700000e-01	
+9232	H12	SLES	1	-10.2134	-28.2134	-12.0721	HAL3	9231	0	0	0	9.000000e-02	
+9233	H12	SLES	1	-8.45818	-28.4048	-12.5377	HAL3	9231	0	0	0	9.000000e-02	
+9234	H12	SLES	1	-9.73307	-28.3568	-13.7845	HAL3	9231	0	0	0	9.000000e-02	
+9235	NA	SLES	1	1.2519	-49.6261	-25.007	NA	0	0	0	0	1.000000e+00	
+9236	S	SLES	1	-0.48998	-47.4348	-26.1638	SL	9237	9238	9239	9240	1.330000e+00	
+9237	OS1	SLES	1	0.0356554	-46.8758	-24.9066	OSL	9236	9241	0	0	-2.800000e-01	
+9238	OS2	SLES	1	-1.06018	-48.5605	-25.4579	O2L	9236	0	0	0	-6.500000e-01	
+9239	OS3	SLES	1	0.848698	-47.6413	-26.6664	O2L	9236	0	0	0	-6.500000e-01	
+9240	OS4	SLES	1	-1.34	-46.4319	-26.7414	O2L	9236	0	0	0	-6.500000e-01	
+9241	C2	SLES	1	-0.183811	-45.6279	-24.3814	CC32A	9237	9242	9243	9244	-1.100000e-01	
+9242	H2A	SLES	1	-1.27696	-45.4645	-24.1884	HCA2	9241	0	0	0	9.000000e-02	
+9243	H2B	SLES	1	0.203164	-44.8298	-25.069	HCA2	9241	0	0	0	9.000000e-02	
+9244	C1	SLES	1	0.621073	-45.6855	-23.0652	CC32A	9241	9245	9246	9247	-1.000000e-02	
+9245	H1B	SLES	1	0.245908	-46.5072	-22.4016	HCA2	9244	0	0	0	9.000000e-02	
+9246	H1A	SLES	1	1.7063	-45.8578	-23.2696	HCA2	9244	0	0	0	9.000000e-02	
+9247	O1	SLES	1	0.6284	-44.5686	-22.2365	OC30A	9244	9248	0	0	-3.400000e-01	
+9248	C2	SLES	1	-0.124691	-43.4385	-22.6374	CC32A	9247	9249	9250	9251	-1.000000e-02	
+9249	H2A	SLES	1	-1.21367	-43.71	-22.7466	HCA2	9248	0	0	0	9.000000e-02	
+9250	H2B	SLES	1	0.23748	-43.0359	-23.6122	HCA2	9248	0	0	0	9.000000e-02	
+9251	C1	SLES	1	0.238069	-42.8078	-21.2441	CC32A	9248	9252	9253	9254	-1.000000e-02	
+9252	H1B	SLES	1	-0.827066	-42.7582	-20.982	HCA2	9251	0	0	0	9.000000e-02	
+9253	H1A	SLES	1	0.792486	-42.0735	-21.9338	HCA2	9251	0	0	0	9.000000e-02	
+9254	O1	SLES	1	0.656792	-41.8658	-20.2905	OC30A	9251	9255	0	0	-3.400000e-01	
+9255	C1	SLES	1	-0.0211082	-40.6186	-20.2378	CTL2	9254	9256	9257	9258	-1.800000e-01	
+9256	H11	SLES	1	-1.1458	-40.6666	-20.2433	HAL2	9255	0	0	0	9.000000e-02	
+9257	H12	SLES	1	0.28348	-39.9725	-21.0994	HAL2	9255	0	0	0	9.000000e-02	
+9258	C2	SLES	1	0.518503	-40.1036	-18.9042	CTL2	9255	9259	9260	9261	-1.800000e-01	
+9259	H21	SLES	1	0.176663	-40.701	-18.0251	HAL2	9258	0	0	0	9.000000e-02	
+9260	H22	SLES	1	1.63312	-40.0297	-18.8815	HAL2	9258	0	0	0	9.000000e-02	
+9261	C3	SLES	1	-0.0521241	-38.7458	-18.8197	CTL2	9258	9262	9263	9264	-1.800000e-01	
+9262	H31	SLES	1	-1.16526	-38.8986	-18.8505	HAL2	9261	0	0	0	9.000000e-02	
+9263	H32	SLES	1	0.329941	-38.2136	-19.7343	HAL2	9261	0	0	0	9.000000e-02	
+9264	C4	SLES	1	0.233177	-37.8556	-17.6538	CTL2	9261	9265	9266	9267	-1.800000e-01	
+9265	H41	SLES	1	-0.121143	-38.312	-16.6968	HAL2	9264	0	0	0	9.000000e-02	
+9266	H42	SLES	1	1.32523	-37.6518	-17.5551	HAL2	9264	0	0	0	9.000000e-02	
+9267	C5	SLES	1	-0.589096	-36.641	-18.1051	CTL2	9264	9268	9269	9270	-1.800000e-01	
+9268	H51	SLES	1	-1.66356	-36.9278	-18.2577	HAL2	9267	0	0	0	9.000000e-02	
+9269	H52	SLES	1	-0.233893	-36.2753	-19.1044	HAL2	9267	0	0	0	9.000000e-02	
+9270	C6	SLES	1	-0.596769	-35.4724	-17.2176	CTL2	9267	9271	9272	9273	-1.800000e-01	
+9271	H61	SLES	1	-1.67606	-35.2596	-16.9881	HAL2	9270	0	0	0	9.000000e-02	
+9272	H62	SLES	1	-0.242321	-34.6051	-17.837	HAL2	9270	0	0	0	9.000000e-02	
+9273	C7	SLES	1	0.219079	-35.5791	-15.9236	CTL2	9270	9274	9275	9276	-1.800000e-01	
+9274	H71	SLES	1	-0.137471	-36.3743	-15.2271	HAL2	9273	0	0	0	9.000000e-02	
+9275	H72	SLES	1	1.31388	-35.7116	-16.0867	HAL2	9273	0	0	0	9.000000e-02	
+9276	C8	SLES	1	-0.0617829	-34.234	-15.3585	CTL2	9273	9277	9278	9279	-1.800000e-01	
+9277	H81	SLES	1	-1.1799	-34.1657	-15.2432	HAL2	9276	0	0	0	9.000000e-02	
+9278	H82	SLES	1	0.302254	-33.4891	-16.1221	HAL2	9276	0	0	0	9.000000e-02	
+9279	C9	SLES	1	0.526095	-33.8264	-14.0527	CTL2	9276	9280	9281	9282	-1.800000e-01	
+9280	H91	SLES	1	0.183926	-34.5125	-13.246	HAL2	9279	0	0	0	9.000000e-02	
+9281	H92	SLES	1	1.63769	-33.8483	-14.1081	HAL2	9279	0	0	0	9.000000e-02	
+9282	C10	SLES	1	-0.0435056	-32.415	-13.9262	CTL2	9279	9283	9284	9285	-1.800000e-01	
+9283	H10	SLES	1	-1.1661	-32.4525	-13.951	HAL2	9282	0	0	0	9.000000e-02	
+9284	H10	SLES	1	0.277096	-31.7935	-14.8063	HAL2	9282	0	0	0	9.000000e-02	
+9285	C11	SLES	1	0.355008	-31.68	-12.6879	CTL2	9282	9286	9287	9288	-1.800000e-01	
+9286	H11	SLES	1	0.0162057	-32.2885	-11.8173	HAL2	9285	0	0	0	9.000000e-02	
+9287	H11	SLES	1	1.46831	-31.626	-12.6775	HAL2	9285	0	0	0	9.000000e-02	
+9288	C12	SLES	1	-0.285688	-30.2892	-12.6964	CTL3	9285	9289	9290	9291	-2.700000e-01	
+9289	H12	SLES	1	-0.961353	-30.1773	-11.8263	HAL3	9288	0	0	0	9.000000e-02	
+9290	H12	SLES	1	0.500563	-29.5093	-12.6927	HAL3	9288	0	0	0	9.000000e-02	
+9291	H12	SLES	1	-0.906853	-30.1116	-13.6085	HAL3	9288	0	0	0	9.000000e-02	
+9292	NA	SLES	1	16.863	-46.4017	-25.3778	NA	0	0	0	0	1.000000e+00	
+9293	S	SLES	1	14.0705	-45.42	-26.0201	SL	9294	9295	9296	9297	1.330000e+00	
+9294	OS1	SLES	1	14.5297	-44.5585	-24.9173	OSL	9293	9298	0	0	-2.800000e-01	
+9295	OS2	SLES	1	14.2903	-46.6061	-25.2227	O2L	9293	0	0	0	-6.500000e-01	
+9296	OS3	SLES	1	15.1896	-45.0173	-26.8402	O2L	9293	0	0	0	-6.500000e-01	
+9297	OS4	SLES	1	12.7369	-45.0005	-26.3478	O2L	9293	0	0	0	-6.500000e-01	
+9298	C2	SLES	1	13.8607	-43.518	-24.3249	CC32A	9294	9299	9300	9301	-1.100000e-01	
+9299	H2A	SLES	1	12.9002	-43.8727	-23.8661	HCA2	9298	0	0	0	9.000000e-02	
+9300	H2B	SLES	1	13.648	-42.7036	-25.0674	HCA2	9298	0	0	0	9.000000e-02	
+9301	C1	SLES	1	14.867	-43.0585	-23.248	CC32A	9298	9302	9303	9304	-1.000000e-02	
+9302	H1B	SLES	1	15.0957	-43.8903	-22.5323	HCA2	9301	0	0	0	9.000000e-02	
+9303	H1A	SLES	1	15.8224	-42.7164	-23.7162	HCA2	9301	0	0	0	9.000000e-02	
+9304	O1	SLES	1	14.5216	-41.9956	-22.4202	OC30A	9301	9305	0	0	-3.400000e-01	
+9305	C2	SLES	1	13.2486	-41.4015	-22.5974	CC32A	9304	9306	9307	9308	-1.000000e-02	
+9306	H2A	SLES	1	12.4332	-42.1648	-22.4426	HCA2	9305	0	0	0	9.000000e-02	
+9307	H2B	SLES	1	13.1408	-40.9735	-23.6215	HCA2	9305	0	0	0	9.000000e-02	
+9308	C1	SLES	1	13.5662	-40.5408	-21.321	CC32A	9305	9309	9310	9311	-1.000000e-02	
+9309	H1B	SLES	1	12.6999	-40.9752	-20.8048	HCA2	9308	0	0	0	9.000000e-02	
+9310	H1A	SLES	1	13.5254	-39.7034	-22.1081	HCA2	9308	0	0	0	9.000000e-02	
+9311	O1	SLES	1	13.6816	-39.4243	-20.4772	OC30A	9308	9312	0	0	-3.400000e-01	
+9312	C1	SLES	1	12.5181	-38.6474	-20.2305	CTL2	9311	9313	9314	9315	-1.800000e-01	
+9313	H11	SLES	1	11.5882	-39.2218	-19.9612	HAL2	9312	0	0	0	9.000000e-02	
+9314	H12	SLES	1	12.2697	-38.0223	-21.1249	HAL2	9312	0	0	0	9.000000e-02	
+9315	C2	SLES	1	13.0277	-37.8103	-19.0581	CTL2	9312	9316	9317	9318	-1.800000e-01	
+9316	H21	SLES	1	13.225	-38.4087	-18.1364	HAL2	9315	0	0	0	9.000000e-02	
+9317	H22	SLES	1	13.9406	-37.2164	-19.3076	HAL2	9315	0	0	0	9.000000e-02	
+9318	C3	SLES	1	11.9089	-36.8828	-18.8041	CTL2	9315	9319	9320	9321	-1.800000e-01	
+9319	H31	SLES	1	11.0335	-37.546	-18.5647	HAL2	9318	0	0	0	9.000000e-02	
+9320	H32	SLES	1	11.769	-36.326	-19.7717	HAL2	9318	0	0	0	9.000000e-02	
+9321	C4	SLES	1	11.9843	-35.8539	-17.7231	CTL2	9318	9322	9323	9324	-1.800000e-01	
+9322	H41	SLES	1	12.1207	-36.327	-16.7195	HAL2	9321	0	0	0	9.000000e-02	
+9323	H42	SLES	1	12.8326	-35.1494	-17.8903	HAL2	9321	0	0	0	9.000000e-02	
+9324	C5	SLES	1	10.6006	-35.2234	-17.9302	CTL2	9321	9325	9326	9327	-1.800000e-01	
+9325	H51	SLES	1	9.79511	-35.9976	-17.8214	HAL2	9324	0	0	0	9.000000e-02	
+9326	H52	SLES	1	10.4992	-34.8334	-18.9771	HAL2	9324	0	0	0	9.000000e-02	
+9327	C6	SLES	1	10.2309	-34.1165	-17.0406	CTL2	9324	9328	9329	9330	-1.800000e-01	
+9328	H61	SLES	1	9.26663	-34.4179	-16.5484	HAL2	9327	0	0	0	9.000000e-02	
+9329	H62	SLES	1	9.97274	-33.2503	-17.7072	HAL2	9327	0	0	0	9.000000e-02	
+9330	C7	SLES	1	11.2652	-33.6971	-15.9889	CTL2	9327	9331	9332	9333	-1.800000e-01	
+9331	H71	SLES	1	11.5043	-34.4936	-15.2452	HAL2	9330	0	0	0	9.000000e-02	
+9332	H72	SLES	1	12.2188	-33.3115	-16.4185	HAL2	9330	0	0	0	9.000000e-02	
+9333	C8	SLES	1	10.5063	-32.5965	-15.3406	CTL2	9330	9334	9335	9336	-1.800000e-01	
+9334	H81	SLES	1	9.55307	-33.0541	-14.9531	HAL2	9333	0	0	0	9.000000e-02	
+9335	H82	SLES	1	10.2827	-31.8471	-16.1523	HAL2	9333	0	0	0	9.000000e-02	
+9336	C9	SLES	1	11.1022	-31.8333	-14.2095	CTL2	9333	9337	9338	9339	-1.800000e-01	
+9337	H91	SLES	1	11.3257	-32.5167	-13.36	HAL2	9336	0	0	0	9.000000e-02	
+9338	H92	SLES	1	12.0411	-31.3324	-14.5362	HAL2	9336	0	0	0	9.000000e-02	
+9339	C10	SLES	1	9.9679	-30.8543	-13.9139	CTL2	9336	9340	9341	9342	-1.800000e-01	
+9340	H10	SLES	1	9.03025	-31.4203	-13.6636	HAL2	9339	0	0	0	9.000000e-02	
+9341	H10	SLES	1	9.74075	-30.245	-14.8307	HAL2	9339	0	0	0	9.000000e-02	
+9342	C11	SLES	1	10.2304	-29.9006	-12.794	CTL2	9339	9343	9344	9345	-1.800000e-01	
+9343	H11	SLES	1	10.4338	-30.5081	-11.8816	HAL2	9342	0	0	0	9.000000e-02	
+9344	H11	SLES	1	11.149	-29.3259	-13.0556	HAL2	9342	0	0	0	9.000000e-02	
+9345	C12	SLES	1	9.01538	-28.9865	-12.6123	CTL3	9342	9346	9347	9348	-2.700000e-01	
+9346	H12	SLES	1	8.58606	-29.1224	-11.6007	HAL3	9345	0	0	0	9.000000e-02	
+9347	H12	SLES	1	9.30551	-27.9314	-12.7831	HAL3	9345	0	0	0	9.000000e-02	
+9348	H12	SLES	1	8.19799	-29.2143	-13.3399	HAL3	9345	0	0	0	9.000000e-02	
+9349	NA	SLES	1	30.3951	-38.468	-25.8399	NA	0	0	0	0	1.000000e+00	
+9350	S	SLES	1	27.4164	-39.0174	-25.8432	SL	9351	9352	9353	9354	1.330000e+00	
+9351	OS1	SLES	1	27.5889	-37.8742	-24.9307	OSL	9350	9355	0	0	-2.800000e-01	
+9352	OS2	SLES	1	28.3319	-39.817	-25.0601	O2L	9350	0	0	0	-6.500000e-01	
+9353	OS3	SLES	1	28.0213	-38.2804	-26.9287	O2L	9350	0	0	0	-6.500000e-01	
+9354	OS4	SLES	1	26.0142	-39.3262	-25.8626	O2L	9350	0	0	0	-6.500000e-01	
+9355	C2	SLES	1	26.6183	-37.1833	-24.2512	CC32A	9351	9356	9357	9358	-1.100000e-01	
+9356	H2A	SLES	1	26.0585	-37.8638	-23.5566	HCA2	9355	0	0	0	9.000000e-02	
+9357	H2B	SLES	1	25.9011	-36.6949	-24.963	HCA2	9355	0	0	0	9.000000e-02	
+9358	C1	SLES	1	27.4491	-36.1398	-23.4739	CC32A	9355	9359	9360	9361	-1.000000e-02	
+9359	H1B	SLES	1	28.1835	-36.6403	-22.7909	HCA2	9358	0	0	0	9.000000e-02	
+9360	H1A	SLES	1	28.0091	-35.4742	-24.1757	HCA2	9358	0	0	0	9.000000e-02	
+9361	O1	SLES	1	26.7867	-35.2405	-22.6452	OC30A	9358	9362	0	0	-3.400000e-01	
+9362	C2	SLES	1	25.3783	-35.3446	-22.5425	CC32A	9361	9363	9364	9365	-1.000000e-02	
+9363	H2A	SLES	1	25.0862	-36.3627	-22.1557	HCA2	9362	0	0	0	9.000000e-02	
+9364	H2B	SLES	1	24.8878	-35.1894	-23.5319	HCA2	9362	0	0	0	9.000000e-02	
+9365	C1	SLES	1	25.4625	-34.2397	-21.4276	CC32A	9362	9366	9367	9368	-1.000000e-02	
+9366	H1B	SLES	1	25.0326	-34.9363	-20.6958	HCA2	9365	0	0	0	9.000000e-02	
+9367	H1A	SLES	1	24.8723	-33.6585	-22.2253	HCA2	9365	0	0	0	9.000000e-02	
+9368	O1	SLES	1	25.1693	-33.0768	-20.6971	OC30A	9365	9369	0	0	-3.400000e-01	
+9369	C1	SLES	1	23.843	-32.9017	-20.2195	CTL2	9368	9370	9371	9372	-1.800000e-01	
+9370	H11	SLES	1	23.3818	-33.79	-19.7043	HAL2	9369	0	0	0	9.000000e-02	
+9371	H12	SLES	1	23.16	-32.6193	-21.06	HAL2	9369	0	0	0	9.000000e-02	
+9372	C2	SLES	1	24.0831	-31.745	-19.2504	CTL2	9369	9373	9374	9375	-1.800000e-01	
+9373	H21	SLES	1	24.7145	-32.0234	-18.3726	HAL2	9372	0	0	0	9.000000e-02	
+9374	H22	SLES	1	24.5239	-30.8444	-19.7434	HAL2	9372	0	0	0	9.000000e-02	
+9375	C3	SLES	1	22.7223	-31.4169	-18.7847	CTL2	9372	9376	9377	9378	-1.800000e-01	
+9376	H31	SLES	1	22.3456	-32.362	-18.3068	HAL2	9375	0	0	0	9.000000e-02	
+9377	H32	SLES	1	22.1518	-31.1554	-19.7184	HAL2	9375	0	0	0	9.000000e-02	
+9378	C4	SLES	1	22.4818	-30.3101	-17.8099	CTL2	9375	9379	9380	9381	-1.800000e-01	
+9379	H41	SLES	1	23.0149	-30.4945	-16.8448	HAL2	9378	0	0	0	9.000000e-02	
+9380	H42	SLES	1	22.8284	-29.3299	-18.2135	HAL2	9378	0	0	0	9.000000e-02	
+9381	C5	SLES	1	20.9557	-30.4389	-17.7115	CTL2	9378	9382	9383	9384	-1.800000e-01	
+9382	H51	SLES	1	20.6689	-31.4694	-17.3711	HAL2	9381	0	0	0	9.000000e-02	
+9383	H52	SLES	1	20.4851	-30.3177	-18.7225	HAL2	9381	0	0	0	9.000000e-02	
+9384	C6	SLES	1	20.2624	-29.5026	-16.8193	CTL2	9381	9385	9386	9387	-1.800000e-01	
+9385	H61	SLES	1	19.6793	-30.1329	-16.0944	HAL2	9384	0	0	0	9.000000e-02	
+9386	H62	SLES	1	19.4951	-28.9778	-17.4495	HAL2	9384	0	0	0	9.000000e-02	
+9387	C7	SLES	1	21.1321	-28.485	-16.0711	CTL2	9384	9388	9389	9390	-1.800000e-01	
+9388	H71	SLES	1	21.8632	-28.9454	-15.3654	HAL2	9387	0	0	0	9.000000e-02	
+9389	H72	SLES	1	21.6764	-27.776	-16.7373	HAL2	9387	0	0	0	9.000000e-02	
+9390	C8	SLES	1	20.0658	-27.7745	-15.3189	CTL2	9387	9391	9392	9393	-1.800000e-01	
+9391	H81	SLES	1	19.5493	-28.5527	-14.6898	HAL2	9390	0	0	0	9.000000e-02	
+9392	H82	SLES	1	19.3583	-27.359	-16.0918	HAL2	9390	0	0	0	9.000000e-02	
+9393	C9	SLES	1	20.4081	-26.6487	-14.4066	CTL2	9390	9394	9395	9396	-1.800000e-01	
+9394	H91	SLES	1	21.0901	-27.0007	-13.6006	HAL2	9393	0	0	0	9.000000e-02	
+9395	H92	SLES	1	20.9023	-25.8295	-14.9757	HAL2	9393	0	0	0	9.000000e-02	
+9396	C10	SLES	1	19.0165	-26.2761	-13.8995	CTL2	9393	9397	9398	9399	-1.800000e-01	
+9397	H10	SLES	1	18.5412	-27.1639	-13.4013	HAL2	9396	0	0	0	9.000000e-02	
+9398	H10	SLES	1	18.3553	-26.0013	-14.7659	HAL2	9396	0	0	0	9.000000e-02	
+9399	C11	SLES	1	18.9793	-25.1415	-12.9281	CTL2	9396	9400	9401	9402	-1.800000e-01	
+9400	H11	SLES	1	19.6186	-25.4266	-12.0602	HAL2	9399	0	0	0	9.000000e-02	
+9401	H11	SLES	1	19.4321	-24.2569	-13.4331	HAL2	9399	0	0	0	9.000000e-02	
+9402	C12	SLES	1	17.5298	-24.8816	-12.5085	CTL3	9399	9403	9404	9405	-2.700000e-01	
+9403	H12	SLES	1	17.4172	-25.0344	-11.4176	HAL3	9402	0	0	0	9.000000e-02	
+9404	H12	SLES	1	17.2284	-23.8565	-12.8	HAL3	9402	0	0	0	9.000000e-02	
+9405	H12	SLES	1	16.8108	-25.5787	-13.005	HAL3	9402	0	0	0	9.000000e-02	
+9406	NA	SLES	1	40.5301	-26.8931	-26.3482	NA	0	0	0	0	1.000000e+00	
+9407	S	SLES	1	38.2359	-28.7436	-25.6506	SL	9408	9409	9410	9411	1.330000e+00	
+9408	OS1	SLES	1	37.9349	-27.4859	-24.9457	OSL	9407	9412	0	0	-2.800000e-01	
+9409	OS2	SLES	1	39.5162	-28.8427	-24.986	O2L	9407	0	0	0	-6.500000e-01	
+9410	OS3	SLES	1	38.2577	-28.0598	-26.9231	O2L	9407	0	0	0	-6.500000e-01	
+9411	OS4	SLES	1	37.1784	-29.6615	-25.3332	O2L	9407	0	0	0	-6.500000e-01	
+9412	C2	SLES	1	36.8435	-27.1954	-24.1675	CC32A	9408	9413	9414	9415	-1.100000e-01	
+9413	H2A	SLES	1	36.7838	-27.8926	-23.2904	HCA2	9412	0	0	0	9.000000e-02	
+9414	H2B	SLES	1	35.8962	-27.2574	-24.7661	HCA2	9412	0	0	0	9.000000e-02	
+9415	C1	SLES	1	37.1416	-25.7479	-23.7208	CC32A	9412	9416	9417	9418	-1.000000e-02	
+9416	H1B	SLES	1	38.1061	-25.6945	-23.1522	HCA2	9415	0	0	0	9.000000e-02	
+9417	H1A	SLES	1	37.2079	-25.0649	-24.6031	HCA2	9415	0	0	0	9.000000e-02	
+9418	O1	SLES	1	36.2315	-25.1038	-22.8895	OC30A	9415	9419	0	0	-3.400000e-01	
+9419	C2	SLES	1	35.083	-25.8225	-22.478	CC32A	9418	9420	9421	9422	-1.000000e-02	
+9420	H2A	SLES	1	35.3817	-26.7521	-21.9139	HCA2	9419	0	0	0	9.000000e-02	
+9421	H2B	SLES	1	34.4605	-26.1256	-23.3522	HCA2	9419	0	0	0	9.000000e-02	
+9422	C1	SLES	1	34.7501	-24.5957	-21.5534	CC32A	9419	9423	9424	9425	-1.000000e-02	
+9423	H1B	SLES	1	34.8148	-25.2388	-20.6659	HCA2	9422	0	0	0	9.000000e-02	
+9424	H1A	SLES	1	33.8558	-24.5373	-22.2739	HCA2	9422	0	0	0	9.000000e-02	
+9425	O1	SLES	1	34.0157	-23.5748	-20.9285	OC30A	9422	9426	0	0	-3.400000e-01	
+9426	C1	SLES	1	32.8471	-23.9357	-20.2061	CTL2	9425	9427	9428	9429	-1.800000e-01	
+9427	H11	SLES	1	32.9523	-24.8044	-19.4978	HAL2	9426	0	0	0	9.000000e-02	
+9428	H12	SLES	1	32.0148	-24.1866	-20.911	HAL2	9426	0	0	0	9.000000e-02	
+9429	C2	SLES	1	32.6047	-22.6231	-19.4623	CTL2	9426	9430	9431	9432	-1.800000e-01	
+9430	H21	SLES	1	33.3954	-22.3847	-18.7108	HAL2	9429	0	0	0	9.000000e-02	
+9431	H22	SLES	1	32.4787	-21.7486	-20.1462	HAL2	9429	0	0	0	9.000000e-02	
+9432	C3	SLES	1	31.3295	-22.8707	-18.7631	CTL2	9429	9433	9434	9435	-1.800000e-01	
+9433	H31	SLES	1	31.5308	-23.7571	-18.1019	HAL2	9432	0	0	0	9.000000e-02	
+9434	H32	SLES	1	30.5927	-23.1074	-19.5797	HAL2	9432	0	0	0	9.000000e-02	
+9435	C4	SLES	1	30.6986	-21.822	-17.9057	CTL2	9432	9436	9437	9438	-1.800000e-01	
+9436	H41	SLES	1	31.3692	-21.5296	-17.0604	HAL2	9435	0	0	0	9.000000e-02	
+9437	H42	SLES	1	30.4635	-20.9034	-18.4929	HAL2	9435	0	0	0	9.000000e-02	
+9438	C5	SLES	1	29.4604	-22.6173	-17.4703	CTL2	9435	9439	9440	9441	-1.800000e-01	
+9439	H51	SLES	1	29.764	-23.5649	-16.9507	HAL2	9438	0	0	0	9.000000e-02	
+9440	H52	SLES	1	28.8691	-22.945	-18.3655	HAL2	9438	0	0	0	9.000000e-02	
+9441	C6	SLES	1	28.5135	-21.9421	-16.5755	CTL2	9438	9442	9443	9444	-1.800000e-01	
+9442	H61	SLES	1	28.4127	-22.6005	-15.6704	HAL2	9441	0	0	0	9.000000e-02	
+9443	H62	SLES	1	27.5153	-21.9787	-17.089	HAL2	9441	0	0	0	9.000000e-02	
+9444	C7	SLES	1	28.8541	-20.5053	-16.1621	CTL2	9441	9445	9446	9447	-1.800000e-01	
+9445	H71	SLES	1	29.7988	-20.414	-15.5757	HAL2	9444	0	0	0	9.000000e-02	
+9446	H72	SLES	1	28.89	-19.7847	-17.0119	HAL2	9444	0	0	0	9.000000e-02	
+9447	C8	SLES	1	27.6797	-20.2267	-15.2955	CTL2	9444	9448	9449	9450	-1.800000e-01	
+9448	H81	SLES	1	27.6973	-21.0019	-14.4789	HAL2	9447	0	0	0	9.000000e-02	
+9449	H82	SLES	1	26.7692	-20.3599	-15.9464	HAL2	9447	0	0	0	9.000000e-02	
+9450	C9	SLES	1	27.5335	-18.9055	-14.6247	CTL2	9447	9451	9452	9453	-1.800000e-01	
+9451	H91	SLES	1	28.395	-18.7223	-13.9443	HAL2	9450	0	0	0	9.000000e-02	
+9452	H92	SLES	1	27.4841	-18.0925	-15.3835	HAL2	9450	0	0	0	9.000000e-02	
+9453	C10	SLES	1	26.215	-19.1203	-13.8844	CTL2	9450	9454	9455	9456	-1.800000e-01	
+9454	H10	SLES	1	26.3057	-19.9986	-13.1898	HAL2	9453	0	0	0	9.000000e-02	
+9455	H10	SLES	1	25.4019	-19.3731	-14.6182	HAL2	9453	0	0	0	9.000000e-02	
+9456	C11	SLES	1	25.7451	-17.9543	-13.0768	CTL2	9453	9457	9458	9459	-1.800000e-01	
+9457	H11	SLES	1	26.5445	-17.7201	-12.3358	HAL2	9456	0	0	0	9.000000e-02	
+9458	H11	SLES	1	25.6358	-17.0906	-13.773	HAL2	9456	0	0	0	9.000000e-02	
+9459	C12	SLES	1	24.4213	-18.3114	-12.395	CTL3	9456	9460	9461	9462	-2.700000e-01	
+9460	H12	SLES	1	24.5361	-18.2635	-11.2947	HAL3	9459	0	0	0	9.000000e-02	
+9461	H12	SLES	1	23.6201	-17.6299	-12.7417	HAL3	9459	0	0	0	9.000000e-02	
+9462	H12	SLES	1	24.0839	-19.3493	-12.6365	HAL3	9459	0	0	0	9.000000e-02	
+9463	NA	SLES	1	46.4529	-13.0425	-26.8529	NA	0	0	0	0	1.000000e+00	
+9464	S	SLES	1	45.4007	-15.5183	-25.461	SL	9465	9466	9467	9468	1.330000e+00	
+9465	OS1	SLES	1	44.56	-14.4173	-24.9607	OSL	9464	9469	0	0	-2.800000e-01	
+9466	OS2	SLES	1	46.5986	-14.8475	-25.0076	O2L	9464	0	0	0	-6.500000e-01	
+9467	OS3	SLES	1	45.0168	-15.2316	-26.824	O2L	9464	0	0	0	-6.500000e-01	
+9468	OS4	SLES	1	44.9473	-16.716	-24.8114	O2L	9464	0	0	0	-6.500000e-01	
+9469	C2	SLES	1	43.5095	-14.4903	-24.0818	CC32A	9465	9470	9471	9472	-1.100000e-01	
+9470	H2A	SLES	1	43.8459	-14.9012	-23.0934	HCA2	9469	0	0	0	9.000000e-02	
+9471	H2B	SLES	1	42.6838	-15.1276	-24.496	HCA2	9469	0	0	0	9.000000e-02	
+9472	C1	SLES	1	43.0834	-13.011	-23.9646	CC32A	9469	9473	9474	9475	-1.000000e-02	
+9473	H1B	SLES	1	43.9267	-12.3802	-23.5808	HCA2	9472	0	0	0	9.000000e-02	
+9474	H1A	SLES	1	42.7594	-12.6104	-24.9565	HCA2	9472	0	0	0	9.000000e-02	
+9475	O1	SLES	1	42.0202	-12.6857	-23.1291	OC30A	9472	9476	0	0	-3.400000e-01	
+9476	C2	SLES	1	41.395	-13.7332	-22.4103	CC32A	9475	9477	9478	9479	-1.000000e-02	
+9477	H2A	SLES	1	42.1405	-14.2506	-21.7409	HCA2	9476	0	0	0	9.000000e-02	
+9478	H2B	SLES	1	40.9554	-14.4912	-23.1001	HCA2	9476	0	0	0	9.000000e-02	
+9479	C1	SLES	1	40.5535	-12.6204	-21.6862	CC32A	9476	9480	9481	9482	-1.000000e-02	
+9480	H1B	SLES	1	40.9722	-12.9249	-20.7179	HCA2	9479	0	0	0	9.000000e-02	
+9481	H1A	SLES	1	39.7083	-13.16	-22.2492	HCA2	9479	0	0	0	9.000000e-02	
+9482	O1	SLES	1	39.4475	-11.942	-21.1489	OC30A	9479	9483	0	0	-3.400000e-01	
+9483	C1	SLES	1	38.6461	-12.6193	-20.1914	CTL2	9482	9484	9485	9486	-1.800000e-01	
+9484	H11	SLES	1	39.201	-13.1402	-19.3619	HAL2	9483	0	0	0	9.000000e-02	
+9485	H12	SLES	1	38.0073	-13.3897	-20.6925	HAL2	9483	0	0	0	9.000000e-02	
+9486	C2	SLES	1	37.8316	-11.4349	-19.6731	CTL2	9483	9487	9488	9489	-1.800000e-01	
+9487	H21	SLES	1	38.4428	-10.6834	-19.1178	HAL2	9486	0	0	0	9.000000e-02	
+9488	H22	SLES	1	37.257	-10.9129	-20.4766	HAL2	9486	0	0	0	9.000000e-02	
+9489	C3	SLES	1	36.8807	-12.0708	-18.7416	CTL2	9486	9490	9491	9492	-1.800000e-01	
+9490	H31	SLES	1	37.5253	-12.5733	-17.9702	HAL2	9489	0	0	0	9.000000e-02	
+9491	H32	SLES	1	36.312	-12.8115	-19.3691	HAL2	9489	0	0	0	9.000000e-02	
+9492	C4	SLES	1	35.8635	-11.2646	-18.001	CTL2	9489	9493	9494	9495	-1.800000e-01	
+9493	H41	SLES	1	36.3487	-10.5003	-17.3452	HAL2	9492	0	0	0	9.000000e-02	
+9494	H42	SLES	1	35.1775	-10.7326	-18.7012	HAL2	9492	0	0	0	9.000000e-02	
+9495	C5	SLES	1	35.1991	-12.4133	-17.2303	CTL2	9492	9496	9497	9498	-1.800000e-01	
+9496	H51	SLES	1	35.9553	-12.9545	-16.6015	HAL2	9495	0	0	0	9.000000e-02	
+9497	H52	SLES	1	34.7975	-13.1828	-17.9409	HAL2	9495	0	0	0	9.000000e-02	
+9498	C6	SLES	1	34.092	-12.0634	-16.333	CTL2	9495	9499	9500	9501	-1.800000e-01	
+9499	H61	SLES	1	34.3752	-12.4535	-15.3179	HAL2	9498	0	0	0	9.000000e-02	
+9500	H62	SLES	1	33.2141	-12.6823	-16.661	HAL2	9498	0	0	0	9.000000e-02	
+9501	C7	SLES	1	33.7063	-10.5814	-16.253	CTL2	9498	9502	9503	9504	-1.800000e-01	
+9502	H71	SLES	1	34.5148	-9.92325	-15.8557	HAL2	9501	0	0	0	9.000000e-02	
+9503	H72	SLES	1	33.3391	-10.1551	-17.2154	HAL2	9501	0	0	0	9.000000e-02	
+9504	C8	SLES	1	32.5942	-10.6818	-15.2728	CTL2	9501	9505	9506	9507	-1.800000e-01	
+9505	H81	SLES	1	33.0328	-11.1378	-14.3413	HAL2	9504	0	0	0	9.000000e-02	
+9506	H82	SLES	1	31.8325	-11.3753	-15.7304	HAL2	9504	0	0	0	9.000000e-02	
+9507	C9	SLES	1	31.8553	-9.46295	-14.8425	CTL2	9504	9508	9509	9510	-1.800000e-01	
+9508	H91	SLES	1	32.5513	-8.74255	-14.3574	HAL2	9507	0	0	0	9.000000e-02	
+9509	H92	SLES	1	31.3735	-8.97575	-15.7198	HAL2	9507	0	0	0	9.000000e-02	
+9510	C10	SLES	1	30.8527	-10.0811	-13.8702	CTL2	9507	9511	9512	9513	-1.800000e-01	
+9511	H10	SLES	1	31.399	-10.6202	-13.0497	HAL2	9510	0	0	0	9.000000e-02	
+9512	H10	SLES	1	30.2301	-10.8511	-14.402	HAL2	9510	0	0	0	9.000000e-02	
+9513	C11	SLES	1	29.9156	-9.1121	-13.2258	CTL2	9510	9514	9515	9516	-1.800000e-01	
+9514	H11	SLES	1	30.5359	-8.36258	-12.6813	HAL2	9513	0	0	0	9.000000e-02	
+9515	H11	SLES	1	29.3601	-8.59451	-14.0419	HAL2	9513	0	0	0	9.000000e-02	
+9516	C12	SLES	1	28.975	-9.86809	-12.2831	CTL3	9513	9517	9518	9519	-2.700000e-01	
+9517	H12	SLES	1	29.1101	-9.50934	-11.2442	HAL3	9516	0	0	0	9.000000e-02	
+9518	H12	SLES	1	27.9255	-9.7435	-12.614	HAL3	9516	0	0	0	9.000000e-02	
+9519	H12	SLES	1	29.1772	-10.9674	-12.2706	HAL3	9516	0	0	0	9.000000e-02	
+9520	NA	SLES	1	36.3182	1.64418	-38.3873	NA	0	0	0	0	1.000000e+00	
+9521	S	SLES	1	37.0705	-0.607557	-36.5064	SL	9522	9523	9524	9525	1.330000e+00	
+9522	OS1	SLES	1	35.9176	0.0495181	-35.8673	OSL	9521	9526	0	0	-2.800000e-01	
+9523	OS2	SLES	1	37.805	0.637759	-36.5268	O2L	9521	0	0	0	-6.500000e-01	
+9524	OS3	SLES	1	36.2945	-0.880562	-37.694	O2L	9521	0	0	0	-6.500000e-01	
+9525	OS4	SLES	1	37.4746	-1.67631	-35.6367	O2L	9521	0	0	0	-6.500000e-01	
+9526	C2	SLES	1	35.2944	-0.293442	-34.6946	CC32A	9522	9527	9528	9529	-1.100000e-01	
+9527	H2A	SLES	1	36.0112	-0.239842	-33.8331	HCA2	9526	0	0	0	9.000000e-02	
+9528	H2B	SLES	1	34.8568	-1.32482	-34.7599	HCA2	9526	0	0	0	9.000000e-02	
+9529	C1	SLES	1	34.1959	0.785828	-34.5852	CC32A	9526	9530	9531	9532	-1.000000e-02	
+9530	H1B	SLES	1	34.6445	1.81251	-34.5536	HCA2	9529	0	0	0	9.000000e-02	
+9531	H1A	SLES	1	33.4939	0.728524	-35.453	HCA2	9529	0	0	0	9.000000e-02	
+9532	O1	SLES	1	33.3436	0.763312	-33.4864	OC30A	9529	9533	0	0	-3.400000e-01	
+9533	C2	SLES	1	33.5438	-0.242648	-32.5104	CC32A	9532	9534	9535	9536	-1.000000e-02	
+9534	H2A	SLES	1	34.5793	-0.164001	-32.071	HCA2	9533	0	0	0	9.000000e-02	
+9535	H2B	SLES	1	33.4233	-1.26114	-32.9482	HCA2	9533	0	0	0	9.000000e-02	
+9536	C1	SLES	1	32.4351	0.478817	-31.6613	CC32A	9533	9537	9538	9539	-1.000000e-02	
+9537	H1B	SLES	1	33.159	0.65649	-30.8551	HCA2	9536	0	0	0	9.000000e-02	
+9538	H1A	SLES	1	31.8962	-0.515444	-31.8697	HCA2	9536	0	0	0	9.000000e-02	
+9539	O1	SLES	1	31.2945	0.661847	-30.8627	OC30A	9536	9540	0	0	-3.400000e-01	
+9540	C1	SLES	1	31.2104	-0.0556061	-29.6396	CTL2	9539	9541	9542	9543	-1.800000e-01	
+9541	H11	SLES	1	32.128	-0.0306716	-28.9878	HAL2	9540	0	0	0	9.000000e-02	
+9542	H12	SLES	1	30.9761	-1.13244	-29.8345	HAL2	9540	0	0	0	9.000000e-02	
+9543	C2	SLES	1	30.0394	0.688909	-28.9998	CTL2	9540	9544	9545	9546	-1.800000e-01	
+9544	H21	SLES	1	30.2733	1.75006	-28.7432	HAL2	9543	0	0	0	9.000000e-02	
+9545	H22	SLES	1	29.111	0.661981	-29.6209	HAL2	9543	0	0	0	9.000000e-02	
+9546	C3	SLES	1	29.805	-0.0705721	-27.757	CTL2	9543	9547	9548	9549	-1.800000e-01	
+9547	H31	SLES	1	30.7734	-0.00200562	-27.1905	HAL2	9546	0	0	0	9.000000e-02	
+9548	H32	SLES	1	29.5838	-1.1202	-28.0964	HAL2	9546	0	0	0	9.000000e-02	
+9549	C4	SLES	1	28.7167	0.312422	-26.8074	CTL2	9546	9550	9551	9552	-1.800000e-01	
+9550	H41	SLES	1	28.8635	1.34952	-26.4167	HAL2	9549	0	0	0	9.000000e-02	
+9551	H42	SLES	1	27.7153	0.266707	-27.2962	HAL2	9549	0	0	0	9.000000e-02	
+9552	C5	SLES	1	28.9497	-0.785032	-25.7603	CTL2	9549	9553	9554	9555	-1.800000e-01	
+9553	H51	SLES	1	29.9972	-0.731426	-25.3604	HAL2	9552	0	0	0	9.000000e-02	
+9554	H52	SLES	1	28.8616	-1.8004	-26.229	HAL2	9552	0	0	0	9.000000e-02	
+9555	C6	SLES	1	28.0625	-0.792326	-24.5914	CTL2	9552	9556	9557	9558	-1.800000e-01	
+9556	H61	SLES	1	28.7309	-0.739757	-23.6896	HAL2	9555	0	0	0	9.000000e-02	
+9557	H62	SLES	1	27.592	-1.81162	-24.5605	HAL2	9555	0	0	0	9.000000e-02	
+9558	C7	SLES	1	26.9872	0.29928	-24.5303	CTL2	9555	9559	9560	9561	-1.800000e-01	
+9559	H71	SLES	1	27.396	1.33595	-24.4774	HAL2	9558	0	0	0	9.000000e-02	
+9560	H72	SLES	1	26.2431	0.250531	-25.3589	HAL2	9558	0	0	0	9.000000e-02	
+9561	C8	SLES	1	26.351	-0.0712677	-23.2398	CTL2	9558	9562	9563	9564	-1.800000e-01	
+9562	H81	SLES	1	27.1624	-0.0213796	-22.4605	HAL2	9561	0	0	0	9.000000e-02	
+9563	H82	SLES	1	25.9854	-1.13052	-23.3614	HAL2	9561	0	0	0	9.000000e-02	
+9564	C9	SLES	1	25.2038	0.716524	-22.7105	CTL2	9561	9565	9566	9567	-1.800000e-01	
+9565	H91	SLES	1	25.5077	1.77424	-22.5444	HAL2	9564	0	0	0	9.000000e-02	
+9566	H92	SLES	1	24.353	0.685989	-23.4277	HAL2	9564	0	0	0	9.000000e-02	
+9567	C10	SLES	1	24.9272	-0.0423176	-21.4142	CTL2	9564	9568	9569	9570	-1.800000e-01	
+9568	H10	SLES	1	25.8451	-0.0391775	-20.7664	HAL2	9567	0	0	0	9.000000e-02	
+9569	H10	SLES	1	24.6988	-1.11881	-21.6433	HAL2	9567	0	0	0	9.000000e-02	
+9570	C11	SLES	1	23.7971	0.492708	-20.5962	CTL2	9567	9571	9572	9573	-1.800000e-01	
+9571	H11	SLES	1	24.0372	1.55386	-20.3524	HAL2	9570	0	0	0	9.000000e-02	
+9572	H11	SLES	1	22.8839	0.468091	-21.2349	HAL2	9570	0	0	0	9.000000e-02	
+9573	C12	SLES	1	23.6368	-0.360704	-19.3348	CTL3	9570	9574	9575	9576	-2.700000e-01	
+9574	H12	SLES	1	23.7964	0.261463	-18.4329	HAL3	9573	0	0	0	9.000000e-02	
+9575	H12	SLES	1	22.6351	-0.832578	-19.3208	HAL3	9573	0	0	0	9.000000e-02	
+9576	H12	SLES	1	24.3819	-1.19245	-19.2855	HAL3	9573	0	0	0	9.000000e-02	
+9577	NA	SLES	1	32.3683	15.4981	-38.7285	NA	0	0	0	0	1.000000e+00	
+9578	S	SLES	1	34.1587	14.819	-36.3817	SL	9579	9580	9581	9582	1.330000e+00	
+9579	OS1	SLES	1	32.7875	14.6316	-35.8777	OSL	9578	9583	0	0	-2.800000e-01	
+9580	OS2	SLES	1	33.8698	16.1896	-36.7406	O2L	9578	0	0	0	-6.500000e-01	
+9581	OS3	SLES	1	33.937	13.8513	-37.4313	O2L	9578	0	0	0	-6.500000e-01	
+9582	OS4	SLES	1	35.0462	14.5238	-35.2921	O2L	9578	0	0	0	-6.500000e-01	
+9583	C2	SLES	1	32.3967	14.2123	-34.6317	CC32A	9579	9584	9585	9586	-1.100000e-01	
+9584	H2A	SLES	1	32.7665	14.9173	-33.8409	HCA2	9583	0	0	0	9.000000e-02	
+9585	H2B	SLES	1	32.7724	13.1759	-34.4212	HCA2	9583	0	0	0	9.000000e-02	
+9586	C1	SLES	1	30.8575	14.248	-34.7471	CC32A	9583	9587	9588	9589	-1.000000e-02	
+9587	H1B	SLES	1	30.4976	15.2814	-34.9894	HCA2	9586	0	0	0	9.000000e-02	
+9588	H1A	SLES	1	30.502	13.5492	-35.5436	HCA2	9586	0	0	0	9.000000e-02	
+9589	O1	SLES	1	30.0956	13.8829	-33.6424	OC30A	9586	9590	0	0	-3.400000e-01	
+9590	C2	SLES	1	30.7771	13.5157	-32.4568	CC32A	9589	9591	9592	9593	-1.000000e-02	
+9591	H2A	SLES	1	31.4222	14.3664	-32.0942	HCA2	9590	0	0	0	9.000000e-02	
+9592	H2B	SLES	1	31.4283	12.6259	-32.6234	HCA2	9590	0	0	0	9.000000e-02	
+9593	C1	SLES	1	29.3661	13.4475	-31.7673	CC32A	9590	9594	9595	9596	-1.000000e-02	
+9594	H1B	SLES	1	29.6662	14.2329	-31.0611	HCA2	9593	0	0	0	9.000000e-02	
+9595	H1A	SLES	1	29.6629	12.3385	-31.7004	HCA2	9593	0	0	0	9.000000e-02	
+9596	O1	SLES	1	28.2978	12.9684	-30.992	OC30A	9593	9597	0	0	-3.400000e-01	
+9597	C1	SLES	1	28.5444	12.6626	-29.6269	CTL2	9596	9598	9599	9600	-1.800000e-01	
+9598	H11	SLES	1	29.1094	13.4398	-29.0405	HAL2	9597	0	0	0	9.000000e-02	
+9599	H12	SLES	1	29.1173	11.7052	-29.5391	HAL2	9597	0	0	0	9.000000e-02	
+9600	C2	SLES	1	27.1015	12.5244	-29.1431	CTL2	9597	9601	9602	9603	-1.800000e-01	
+9601	H21	SLES	1	26.5302	13.4834	-29.1672	HAL2	9600	0	0	0	9.000000e-02	
+9602	H22	SLES	1	26.5256	11.7448	-29.6989	HAL2	9600	0	0	0	9.000000e-02	
+9603	C3	SLES	1	27.2634	12.0911	-27.7423	CTL2	9600	9604	9605	9606	-1.800000e-01	
+9604	H31	SLES	1	27.8484	12.9157	-27.2513	HAL2	9603	0	0	0	9.000000e-02	
+9605	H32	SLES	1	27.8479	11.1316	-27.8016	HAL2	9603	0	0	0	9.000000e-02	
+9606	C4	SLES	1	26.079	11.8197	-26.8724	CTL2	9603	9607	9608	9609	-1.800000e-01	
+9607	H41	SLES	1	25.4413	12.7306	-26.7572	HAL2	9606	0	0	0	9.000000e-02	
+9608	H42	SLES	1	25.4437	11.0049	-27.2925	HAL2	9606	0	0	0	9.000000e-02	
+9609	C5	SLES	1	26.8356	11.4252	-25.5969	CTL2	9606	9610	9611	9612	-1.800000e-01	
+9610	H51	SLES	1	27.5117	12.2582	-25.2668	HAL2	9609	0	0	0	9.000000e-02	
+9611	H52	SLES	1	27.5127	10.5532	-25.7955	HAL2	9609	0	0	0	9.000000e-02	
+9612	C6	SLES	1	26.0282	11.0619	-24.4267	CTL2	9609	9613	9614	9615	-1.800000e-01	
+9613	H61	SLES	1	26.3576	11.7416	-23.5946	HAL2	9612	0	0	0	9.000000e-02	
+9614	H62	SLES	1	26.3584	10.0318	-24.1247	HAL2	9612	0	0	0	9.000000e-02	
+9615	C7	SLES	1	24.5046	11.1119	-24.5929	CTL2	9612	9616	9617	9618	-1.800000e-01	
+9616	H71	SLES	1	24.1059	12.1298	-24.8154	HAL2	9615	0	0	0	9.000000e-02	
+9617	H72	SLES	1	24.107	10.3987	-25.3518	HAL2	9615	0	0	0	9.000000e-02	
+9618	C8	SLES	1	24.1062	10.689	-23.2254	CTL2	9615	9619	9620	9621	-1.800000e-01	
+9619	H81	SLES	1	24.5592	11.4384	-22.5173	HAL2	9618	0	0	0	9.000000e-02	
+9620	H82	SLES	1	24.5611	9.67023	-23.0655	HAL2	9618	0	0	0	9.000000e-02	
+9621	C9	SLES	1	22.6674	10.5745	-22.8602	CTL2	9618	9622	9623	9624	-1.800000e-01	
+9622	H91	SLES	1	22.1621	11.5596	-22.974	HAL2	9621	0	0	0	9.000000e-02	
+9623	H92	SLES	1	22.164	9.8249	-23.5114	HAL2	9621	0	0	0	9.000000e-02	
+9624	C10	SLES	1	22.7904	10.124	-21.406	CTL2	9621	9625	9626	9627	-1.800000e-01	
+9625	H10	SLES	1	23.3708	10.8853	-20.8181	HAL2	9624	0	0	0	9.000000e-02	
+9626	H10	SLES	1	23.3722	9.1638	-21.3517	HAL2	9624	0	0	0	9.000000e-02	
+9627	C11	SLES	1	21.4924	9.90368	-20.6995	CTL2	9624	9628	9629	9630	-1.800000e-01	
+9628	H11	SLES	1	20.9273	10.8641	-20.7363	HAL2	9627	0	0	0	9.000000e-02	
+9629	H11	SLES	1	20.9285	9.13233	-21.2735	HAL2	9627	0	0	0	9.000000e-02	
+9630	C12	SLES	1	21.7685	9.45847	-19.2606	CTL3	9627	9631	9632	9633	-2.700000e-01	
+9631	H12	SLES	1	21.3456	10.1932	-18.5482	HAL3	9630	0	0	0	9.000000e-02	
+9632	H12	SLES	1	21.3471	8.44891	-19.0883	HAL3	9630	0	0	0	9.000000e-02	
+9633	H12	SLES	1	22.8618	9.39002	-19.038	HAL3	9630	0	0	0	9.000000e-02	
+9634	NA	SLES	1	23.7467	26.6272	-38.879	NA	0	0	0	0	1.000000e+00	
+9635	S	SLES	1	24.9902	27.691	-36.3302	SL	9636	9637	9638	9639	1.330000e+00	
+9636	OS1	SLES	1	24.0154	26.6817	-35.8825	OSL	9635	9640	0	0	-2.800000e-01	
+9637	OS2	SLES	1	23.956	28.4211	-37.0289	O2L	9635	0	0	0	-6.500000e-01	
+9638	OS3	SLES	1	25.6888	26.7071	-37.1247	O2L	9635	0	0	0	-6.500000e-01	
+9639	OS4	SLES	1	25.5949	28.2379	-35.1482	O2L	9635	0	0	0	-6.500000e-01	
+9640	C2	SLES	1	23.7445	26.2816	-34.5989	CC32A	9636	9641	9642	9643	-1.100000e-01	
+9641	H2A	SLES	1	23.3806	27.1451	-33.9818	HCA2	9640	0	0	0	9.000000e-02	
+9642	H2B	SLES	1	24.653	25.8295	-34.1197	HCA2	9640	0	0	0	9.000000e-02	
+9643	C1	SLES	1	22.6328	25.2324	-34.8156	CC32A	9640	9644	9645	9646	-1.000000e-02	
+9644	H1B	SLES	1	21.7444	25.689	-35.324	HCA2	9643	0	0	0	9.000000e-02	
+9645	H1A	SLES	1	23.0042	24.3822	-35.4389	HCA2	9643	0	0	0	9.000000e-02	
+9646	O1	SLES	1	22.0879	24.5965	-33.7052	OC30A	9643	9647	0	0	-3.400000e-01	
+9647	C2	SLES	1	22.5708	24.9633	-32.4257	CC32A	9646	9648	9649	9650	-1.000000e-02	
+9648	H2A	SLES	1	22.4009	26.0626	-32.2412	HCA2	9647	0	0	0	9.000000e-02	
+9649	H2B	SLES	1	23.6621	24.7545	-32.3298	HCA2	9647	0	0	0	9.000000e-02	
+9650	C1	SLES	1	21.4496	24.0366	-31.8299	CC32A	9647	9651	9652	9653	-1.000000e-02	
+9651	H1B	SLES	1	21.0002	24.8982	-31.3186	HCA2	9650	0	0	0	9.000000e-02	
+9652	H1A	SLES	1	22.3792	23.4591	-31.4769	HCA2	9650	0	0	0	9.000000e-02	
+9653	O1	SLES	1	20.828	23.0642	-31.0298	OC30A	9650	9654	0	0	-3.400000e-01	
+9654	C1	SLES	1	20.9181	23.1997	-29.6187	CTL2	9653	9655	9656	9657	-1.800000e-01	
+9655	H11	SLES	1	20.6911	24.2217	-29.2047	HAL2	9654	0	0	0	9.000000e-02	
+9656	H12	SLES	1	21.9433	22.9232	-29.2651	HAL2	9654	0	0	0	9.000000e-02	
+9657	C2	SLES	1	19.8633	22.1735	-29.207	CTL2	9654	9658	9659	9660	-1.800000e-01	
+9658	H21	SLES	1	18.8248	22.4609	-29.4993	HAL2	9657	0	0	0	9.000000e-02	
+9659	H22	SLES	1	20.0775	21.1466	-29.5915	HAL2	9657	0	0	0	9.000000e-02	
+9660	C3	SLES	1	19.9684	22.1645	-27.7356	CTL2	9657	9661	9662	9663	-1.800000e-01	
+9661	H31	SLES	1	19.745	23.2212	-27.4243	HAL2	9660	0	0	0	9.000000e-02	
+9662	H32	SLES	1	21.0345	21.8746	-27.5231	HAL2	9660	0	0	0	9.000000e-02	
+9663	C4	SLES	1	19.1063	21.2732	-26.9017	CTL2	9660	9664	9665	9666	-1.800000e-01	
+9664	H41	SLES	1	18.0218	21.4993	-27.0516	HAL2	9663	0	0	0	9.000000e-02	
+9665	H42	SLES	1	19.2719	20.1986	-27.1499	HAL2	9663	0	0	0	9.000000e-02	
+9666	C5	SLES	1	19.6424	21.6843	-25.5238	CTL2	9663	9667	9668	9669	-1.800000e-01	
+9667	H51	SLES	1	19.5134	22.7879	-25.3646	HAL2	9666	0	0	0	9.000000e-02	
+9668	H52	SLES	1	20.7475	21.5018	-25.4616	HAL2	9666	0	0	0	9.000000e-02	
+9669	C6	SLES	1	19.0496	21.0272	-24.3532	CTL2	9666	9670	9671	9672	-1.800000e-01	
+9670	H61	SLES	1	18.6644	21.8506	-23.6925	HAL2	9669	0	0	0	9.000000e-02	
+9671	H62	SLES	1	19.9018	20.5607	-23.7897	HAL2	9669	0	0	0	9.000000e-02	
+9672	C7	SLES	1	17.9506	19.9921	-24.6216	CTL2	9669	9673	9674	9675	-1.800000e-01	
+9673	H71	SLES	1	17.0401	20.4136	-25.1094	HAL2	9672	0	0	0	9.000000e-02	
+9674	H72	SLES	1	18.293	19.1078	-25.2076	HAL2	9672	0	0	0	9.000000e-02	
+9675	C8	SLES	1	17.6508	19.6006	-23.22	CTL2	9672	9676	9677	9678	-1.800000e-01	
+9676	H81	SLES	1	17.3354	20.5419	-22.6885	HAL2	9675	0	0	0	9.000000e-02	
+9677	H82	SLES	1	18.6158	19.2087	-22.789	HAL2	9675	0	0	0	9.000000e-02	
+9678	C9	SLES	1	16.6086	18.578	-22.9286	CTL2	9675	9679	9680	9681	-1.800000e-01	
+9679	H91	SLES	1	15.6197	18.9174	-23.31	HAL2	9678	0	0	0	9.000000e-02	
+9680	H92	SLES	1	16.8757	17.6095	-23.4082	HAL2	9678	0	0	0	9.000000e-02	
+9681	C10	SLES	1	16.6856	18.5372	-21.4038	CTL2	9678	9682	9683	9684	-1.800000e-01	
+9682	H10	SLES	1	16.4799	19.5586	-20.9836	HAL2	9681	0	0	0	9.000000e-02	
+9683	H10	SLES	1	17.7261	18.2603	-21.0813	HAL2	9681	0	0	0	9.000000e-02	
+9684	C11	SLES	1	15.7424	17.5821	-20.7475	CTL2	9681	9685	9686	9687	-1.800000e-01	
+9685	H11	SLES	1	14.7101	17.8731	-21.0521	HAL2	9684	0	0	0	9.000000e-02	
+9686	H11	SLES	1	15.9637	16.5669	-21.1509	HAL2	9684	0	0	0	9.000000e-02	
+9687	C12	SLES	1	15.9298	17.6485	-19.2292	CTL3	9684	9688	9689	9690	-2.700000e-01	
+9688	H12	SLES	1	14.99	17.9772	-18.7448	HAL3	9687	0	0	0	9.000000e-02	
+9689	H12	SLES	1	16.2526	16.6619	-18.8434	HAL3	9687	0	0	0	9.000000e-02	
+9690	H12	SLES	1	16.718	18.3819	-18.9287	HAL3	9687	0	0	0	9.000000e-02	
+9691	NA	SLES	1	11.7008	33.8026	-38.8126	NA	0	0	0	0	1.000000e+00	
+9692	S	SLES	1	11.2494	35.5227	-36.3607	SL	9693	9694	9695	9696	1.330000e+00	
+9693	OS1	SLES	1	11.1113	34.137	-35.881	OSL	9692	9697	0	0	-2.800000e-01	
+9694	OS2	SLES	1	10.2077	35.3167	-37.342	O2L	9692	0	0	0	-6.500000e-01	
+9695	OS3	SLES	1	12.5911	35.2589	-36.8272	O2L	9692	0	0	0	-6.500000e-01	
+9696	OS4	SLES	1	11.0248	36.3785	-35.2298	O2L	9692	0	0	0	-6.500000e-01	
+9697	C2	SLES	1	10.8638	33.7077	-34.6021	CC32A	9693	9698	9699	9700	-1.100000e-01	
+9698	H2A	SLES	1	9.88315	34.1075	-34.2314	HCA2	9697	0	0	0	9.000000e-02	
+9699	H2B	SLES	1	11.6878	34.0211	-33.9075	HCA2	9697	0	0	0	9.000000e-02	
+9700	C1	SLES	1	10.8199	32.1746	-34.7789	CC32A	9697	9701	9702	9703	-1.000000e-02	
+9701	H1B	SLES	1	10.0145	31.8773	-35.4995	HCA2	9700	0	0	0	9.000000e-02	
+9702	H1A	SLES	1	11.7986	31.7895	-35.1571	HCA2	9700	0	0	0	9.000000e-02	
+9703	O1	SLES	1	10.5763	31.3797	-33.664	OC30A	9700	9704	0	0	-3.400000e-01	
+9704	C2	SLES	1	10.3596	32.0247	-32.4223	CC32A	9703	9705	9706	9707	-1.000000e-02	
+9705	H2A	SLES	1	9.46866	32.7128	-32.4865	HCA2	9704	0	0	0	9.000000e-02	
+9706	H2B	SLES	1	11.2481	32.626	-32.1182	HCA2	9704	0	0	0	9.000000e-02	
+9707	C1	SLES	1	10.0263	30.6039	-31.8383	CC32A	9704	9708	9709	9710	-1.000000e-02	
+9708	H1B	SLES	1	9.0125	30.9396	-31.583	HCA2	9707	0	0	0	9.000000e-02	
+9709	H1A	SLES	1	10.9792	30.836	-31.238	HCA2	9707	0	0	0	9.000000e-02	
+9710	O1	SLES	1	10.027	29.5005	-30.9696	OC30A	9707	9711	0	0	-3.400000e-01	
+9711	C1	SLES	1	9.6512	29.7127	-29.6162	CTL2	9710	9712	9713	9714	-1.800000e-01	
+9712	H11	SLES	1	8.71376	30.314	-29.452	HAL2	9711	0	0	0	9.000000e-02	
+9713	H12	SLES	1	10.4734	30.229	-29.0596	HAL2	9711	0	0	0	9.000000e-02	
+9714	C2	SLES	1	9.47641	28.2585	-29.1806	CTL2	9711	9715	9716	9717	-1.800000e-01	
+9715	H21	SLES	1	8.62232	27.7431	-29.6821	HAL2	9714	0	0	0	9.000000e-02	
+9716	H22	SLES	1	10.4007	27.6459	-29.3172	HAL2	9714	0	0	0	9.000000e-02	
+9717	C3	SLES	1	9.19148	28.3783	-27.7381	CTL2	9714	9718	9719	9720	-1.800000e-01	
+9718	H31	SLES	1	8.25916	29.0034	-27.6795	HAL2	9717	0	0	0	9.000000e-02	
+9719	H32	SLES	1	10.0866	28.9078	-27.309	HAL2	9717	0	0	0	9.000000e-02	
+9720	C4	SLES	1	8.95969	27.1699	-26.8902	CTL2	9717	9721	9722	9723	-1.800000e-01	
+9721	H41	SLES	1	8.07796	26.5838	-27.249	HAL2	9720	0	0	0	9.000000e-02	
+9722	H42	SLES	1	9.8471	26.4943	-26.8931	HAL2	9720	0	0	0	9.000000e-02	
+9723	C5	SLES	1	8.72706	27.8871	-25.5536	CTL2	9720	9724	9725	9726	-1.800000e-01	
+9724	H51	SLES	1	7.86863	28.6056	-25.6367	HAL2	9723	0	0	0	9.000000e-02	
+9725	H52	SLES	1	9.61645	28.5158	-25.285	HAL2	9723	0	0	0	9.000000e-02	
+9726	C6	SLES	1	8.44851	27.0462	-24.3837	CTL2	9723	9727	9728	9729	-1.800000e-01	
+9727	H61	SLES	1	7.46828	27.4036	-23.9663	HAL2	9726	0	0	0	9.000000e-02	
+9728	H62	SLES	1	9.22097	27.3134	-23.6135	HAL2	9726	0	0	0	9.000000e-02	
+9729	C7	SLES	1	8.41704	25.53	-24.6114	CTL2	9726	9730	9731	9732	-1.800000e-01	
+9730	H71	SLES	1	7.61409	25.1928	-25.3087	HAL2	9729	0	0	0	9.000000e-02	
+9731	H72	SLES	1	9.38849	25.1016	-24.9513	HAL2	9729	0	0	0	9.000000e-02	
+9732	C8	SLES	1	8.11411	25.0916	-23.2245	CTL2	9729	9733	9734	9735	-1.800000e-01	
+9733	H81	SLES	1	7.13779	25.5778	-22.9444	HAL2	9732	0	0	0	9.000000e-02	
+9734	H82	SLES	1	8.95037	25.4856	-22.5797	HAL2	9732	0	0	0	9.000000e-02	
+9735	C9	SLES	1	7.97574	23.6442	-22.904	CTL2	9732	9736	9737	9738	-1.800000e-01	
+9736	H91	SLES	1	7.14471	23.1973	-23.4943	HAL2	9735	0	0	0	9.000000e-02	
+9737	H92	SLES	1	8.92268	23.1069	-23.136	HAL2	9735	0	0	0	9.000000e-02	
+9738	C10	SLES	1	7.6785	23.7236	-21.408	CTL2	9735	9739	9740	9741	-1.800000e-01	
+9739	H10	SLES	1	6.75493	24.3393	-21.2343	HAL2	9738	0	0	0	9.000000e-02	
+9740	H10	SLES	1	8.5196	24.249	-20.879	HAL2	9738	0	0	0	9.000000e-02	
+9741	C11	SLES	1	7.47527	22.4066	-20.7321	CTL2	9738	9742	9743	9744	-1.800000e-01	
+9742	H11	SLES	1	6.62633	21.8977	-21.2453	HAL2	9741	0	0	0	9.000000e-02	
+9743	H11	SLES	1	8.40165	21.8067	-20.8883	HAL2	9741	0	0	0	9.000000e-02	
+9744	C12	SLES	1	7.18749	22.6394	-19.2462	CTL3	9741	9745	9746	9747	-2.700000e-01	
+9745	H12	SLES	1	6.18328	22.2504	-18.9886	HAL3	9744	0	0	0	9.000000e-02	
+9746	H12	SLES	1	7.97099	22.159	-18.6282	HAL3	9744	0	0	0	9.000000e-02	
+9747	H12	SLES	1	7.18904	23.7242	-18.9766	HAL3	9744	0	0	0	9.000000e-02	
+9748	NA	SLES	1	-2.36621	36.0682	-38.541	NA	0	0	0	0	1.000000e+00	
+9749	S	SLES	1	-4.42794	36.8596	-36.468	SL	9750	9751	9752	9753	1.330000e+00	
+9750	OS1	SLES	1	-3.71318	35.7173	-35.8733	OSL	9749	9754	0	0	-2.800000e-01	
+9751	OS2	SLES	1	-4.78428	36.0703	-37.6258	O2L	9749	0	0	0	-6.500000e-01	
+9752	OS3	SLES	1	-3.19628	37.6048	-36.5902	O2L	9749	0	0	0	-6.500000e-01	
+9753	OS4	SLES	1	-5.4323	37.2593	-35.5228	O2L	9749	0	0	0	-6.500000e-01	
+9754	C2	SLES	1	-3.90894	35.1488	-34.6406	CC32A	9750	9755	9756	9757	-1.100000e-01	
+9755	H2A	SLES	1	-4.95496	34.7539	-34.5465	HCA2	9754	0	0	0	9.000000e-02	
+9756	H2B	SLES	1	-3.70817	35.8891	-33.8213	HCA2	9754	0	0	0	9.000000e-02	
+9757	C1	SLES	1	-2.87054	34.0063	-34.6433	CC32A	9754	9758	9759	9760	-1.000000e-02	
+9758	H1B	SLES	1	-3.06274	33.2922	-35.4856	HCA2	9757	0	0	0	9.000000e-02	
+9759	H1A	SLES	1	-1.83389	34.4111	-34.7468	HCA2	9757	0	0	0	9.000000e-02	
+9760	O1	SLES	1	-2.77907	33.1833	-33.526	OC30A	9757	9761	0	0	-3.400000e-01	
+9761	C2	SLES	1	-3.66343	33.4262	-32.4473	CC32A	9760	9762	9763	9764	-1.000000e-02	
+9762	H2A	SLES	1	-4.73434	33.3329	-32.7877	HCA2	9761	0	0	0	9.000000e-02	
+9763	H2B	SLES	1	-3.51567	34.4477	-32.025	HCA2	9761	0	0	0	9.000000e-02	
+9764	C1	SLES	1	-3.08746	32.1191	-31.7911	CC32A	9761	9765	9766	9767	-1.000000e-02	
+9765	H1B	SLES	1	-4.08594	31.6626	-31.8086	HCA2	9764	0	0	0	9.000000e-02	
+9766	H1A	SLES	1	-2.71892	32.8933	-31.0248	HCA2	9764	0	0	0	9.000000e-02	
+9767	O1	SLES	1	-2.55833	31.2516	-30.8218	OC30A	9764	9768	0	0	-3.400000e-01	
+9768	C1	SLES	1	-3.29169	31.0619	-29.6201	CTL2	9767	9769	9770	9771	-1.800000e-01	
+9769	H11	SLES	1	-4.39234	30.858	-29.7397	HAL2	9768	0	0	0	9.000000e-02	
+9770	H12	SLES	1	-3.19458	31.9591	-28.9582	HAL2	9768	0	0	0	9.000000e-02	
+9771	C2	SLES	1	-2.54619	29.8475	-29.0683	CTL2	9768	9772	9773	9774	-1.800000e-01	
+9772	H21	SLES	1	-2.67961	28.9257	-29.6839	HAL2	9771	0	0	0	9.000000e-02	
+9773	H22	SLES	1	-1.45383	30.0324	-28.9236	HAL2	9771	0	0	0	9.000000e-02	
+9774	C3	SLES	1	-3.17541	29.6455	-27.7494	CTL2	9771	9775	9776	9777	-1.800000e-01	
+9775	H31	SLES	1	-4.26286	29.4697	-27.9728	HAL2	9774	0	0	0	9.000000e-02	
+9776	H32	SLES	1	-3.00507	30.6103	-27.1963	HAL2	9774	0	0	0	9.000000e-02	
+9777	C4	SLES	1	-2.7342	28.5451	-26.8397	CTL2	9774	9778	9779	9780	-1.800000e-01	
+9778	H41	SLES	1	-2.87419	27.543	-27.3152	HAL2	9777	0	0	0	9.000000e-02	
+9779	H42	SLES	1	-1.65794	28.6498	-26.5666	HAL2	9777	0	0	0	9.000000e-02	
+9780	C5	SLES	1	-3.70112	28.8239	-25.6811	CTL2	9777	9781	9782	9783	-1.800000e-01	
+9781	H51	SLES	1	-4.76492	28.7761	-26.0361	HAL2	9780	0	0	0	9.000000e-02	
+9782	H52	SLES	1	-3.56242	29.8684	-25.2962	HAL2	9780	0	0	0	9.000000e-02	
+9783	C6	SLES	1	-3.61663	27.9397	-24.513	CTL2	9780	9784	9785	9786	-1.800000e-01	
+9784	H61	SLES	1	-4.64533	27.511	-24.3687	HAL2	9783	0	0	0	9.000000e-02	
+9785	H62	SLES	1	-3.43936	28.6062	-23.6266	HAL2	9783	0	0	0	9.000000e-02	
+9786	C7	SLES	1	-2.56852	26.8215	-24.5642	CTL2	9783	9787	9788	9789	-1.800000e-01	
+9787	H71	SLES	1	-2.73798	26.0781	-25.3786	HAL2	9786	0	0	0	9.000000e-02	
+9788	H72	SLES	1	-1.51726	27.1871	-24.6271	HAL2	9786	0	0	0	9.000000e-02	
+9789	C8	SLES	1	-2.82316	26.2015	-23.2382	CTL2	9786	9790	9791	9792	-1.800000e-01	
+9790	H81	SLES	1	-3.90216	25.8792	-23.2409	HAL2	9789	0	0	0	9.000000e-02	
+9791	H82	SLES	1	-2.65571	27.0126	-22.4737	HAL2	9789	0	0	0	9.000000e-02	
+9792	C9	SLES	1	-2.02878	25.0245	-22.7905	CTL2	9789	9793	9794	9795	-1.800000e-01	
+9793	H91	SLES	1	-2.17044	24.1745	-23.4949	HAL2	9792	0	0	0	9.000000e-02	
+9794	H92	SLES	1	-0.947903	25.2863	-22.7418	HAL2	9792	0	0	0	9.000000e-02	
+9795	C10	SLES	1	-2.65253	24.7809	-21.4179	CTL2	9792	9796	9797	9798	-1.800000e-01	
+9796	H10	SLES	1	-3.7554	24.5964	-21.5268	HAL2	9795	0	0	0	9.000000e-02	
+9797	H10	SLES	1	-2.54162	25.6995	-20.7796	HAL2	9795	0	0	0	9.000000e-02	
+9798	C11	SLES	1	-2.07701	23.6318	-20.6557	CTL2	9795	9799	9800	9801	-1.800000e-01	
+9799	H11	SLES	1	-2.20834	22.719	-21.2823	HAL2	9798	0	0	0	9.000000e-02	
+9800	H11	SLES	1	-0.986977	23.8286	-20.531	HAL2	9798	0	0	0	9.000000e-02	
+9801	C12	SLES	1	-2.79437	23.5078	-19.3086	CTL3	9798	9802	9803	9804	-2.700000e-01	
+9802	H12	SLES	1	-3.30145	22.526	-19.2376	HAL3	9801	0	0	0	9.000000e-02	
+9803	H12	SLES	1	-2.07198	23.6435	-18.4802	HAL3	9801	0	0	0	9.000000e-02	
+9804	H12	SLES	1	-3.5848	24.2865	-19.1733	HAL3	9801	0	0	0	9.000000e-02	
+9805	NA	SLES	1	-16.6883	32.7175	-38.111	NA	0	0	0	0	1.000000e+00	
+9806	S	SLES	1	-19.083	31.5965	-36.6335	SL	9807	9808	9809	9810	1.330000e+00	
+9807	OS1	SLES	1	-17.9148	31.1407	-35.8609	OSL	9806	9811	0	0	-2.800000e-01	
+9808	OS2	SLES	1	-18.5715	30.9683	-37.8312	O2L	9806	0	0	0	-6.500000e-01	
+9809	OS3	SLES	1	-18.6995	32.9779	-36.4548	O2L	9806	0	0	0	-6.500000e-01	
+9810	OS4	SLES	1	-20.2467	31.0711	-35.9765	O2L	9806	0	0	0	-6.500000e-01	
+9811	C2	SLES	1	-17.9036	30.3981	-34.7078	CC32A	9807	9812	9813	9814	-1.100000e-01	
+9812	H2A	SLES	1	-18.3898	29.4004	-34.8727	HCA2	9811	0	0	0	9.000000e-02	
+9813	H2B	SLES	1	-18.4257	30.9413	-33.876	HCA2	9811	0	0	0	9.000000e-02	
+9814	C1	SLES	1	-16.3915	30.2524	-34.4323	CC32A	9811	9815	9816	9817	-1.000000e-02	
+9815	H1B	SLES	1	-15.8767	29.7376	-35.2846	HCA2	9814	0	0	0	9.000000e-02	
+9816	H1A	SLES	1	-15.9168	31.2526	-34.279	HCA2	9814	0	0	0	9.000000e-02	
+9817	O1	SLES	1	-15.9816	29.5328	-33.3151	OC30A	9814	9818	0	0	-3.400000e-01	
+9818	C2	SLES	1	-16.9797	28.951	-32.4963	CC32A	9817	9819	9820	9821	-1.000000e-02	
+9819	H2A	SLES	1	-17.6051	28.2268	-33.0928	HCA2	9818	0	0	0	9.000000e-02	
+9820	H2B	SLES	1	-17.6542	29.7281	-32.0665	HCA2	9818	0	0	0	9.000000e-02	
+9821	C1	SLES	1	-15.8088	28.2728	-31.6963	CC32A	9818	9822	9823	9824	-1.000000e-02	
+9822	H1B	SLES	1	-16.1979	27.2795	-31.9564	HCA2	9821	0	0	0	9.000000e-02	
+9823	H1A	SLES	1	-16.2255	28.9606	-30.8743	HCA2	9821	0	0	0	9.000000e-02	
+9824	O1	SLES	1	-15.0315	27.8348	-30.6119	OC30A	9821	9825	0	0	-3.400000e-01	
+9825	C1	SLES	1	-15.6517	27.0173	-29.6295	CTL2	9824	9826	9827	9828	-1.800000e-01	
+9826	H11	SLES	1	-16.2654	26.1572	-30.0179	HAL2	9825	0	0	0	9.000000e-02	
+9827	H12	SLES	1	-16.3235	27.6317	-28.9786	HAL2	9825	0	0	0	9.000000e-02	
+9828	C2	SLES	1	-14.4044	26.5361	-28.8895	CTL2	9825	9829	9830	9831	-1.800000e-01	
+9829	H21	SLES	1	-13.7503	25.8723	-29.5045	HAL2	9828	0	0	0	9.000000e-02	
+9830	H22	SLES	1	-13.7884	27.3728	-28.4787	HAL2	9828	0	0	0	9.000000e-02	
+9831	C3	SLES	1	-14.9654	25.76	-27.7674	CTL2	9828	9832	9833	9834	-1.800000e-01	
+9832	H31	SLES	1	-15.5688	24.9457	-28.2535	HAL2	9831	0	0	0	9.000000e-02	
+9833	H32	SLES	1	-15.6106	26.4897	-27.2045	HAL2	9831	0	0	0	9.000000e-02	
+9834	C4	SLES	1	-14.0796	25.1029	-26.7591	CTL2	9831	9835	9836	9837	-1.800000e-01	
+9835	H41	SLES	1	-13.4026	24.3536	-27.2388	HAL2	9834	0	0	0	9.000000e-02	
+9836	H42	SLES	1	-13.4451	25.8497	-26.2267	HAL2	9834	0	0	0	9.000000e-02	
+9837	C5	SLES	1	-15.1758	24.4798	-25.8843	CTL2	9834	9838	9839	9840	-1.800000e-01	
+9838	H51	SLES	1	-15.8244	23.7959	-26.4939	HAL2	9837	0	0	0	9.000000e-02	
+9839	H52	SLES	1	-15.8651	25.2737	-25.4934	HAL2	9837	0	0	0	9.000000e-02	
+9840	C6	SLES	1	-14.739	23.7028	-24.7187	CTL2	9837	9841	9842	9843	-1.800000e-01	
+9841	H61	SLES	1	-15.1997	22.6838	-24.83	HAL2	9840	0	0	0	9.000000e-02	
+9842	H62	SLES	1	-15.2403	24.1657	-23.8267	HAL2	9840	0	0	0	9.000000e-02	
+9843	C7	SLES	1	-13.2272	23.589	-24.488	CTL2	9840	9844	9845	9846	-1.800000e-01	
+9844	H71	SLES	1	-12.6819	23.0635	-25.3072	HAL2	9843	0	0	0	9.000000e-02	
+9845	H72	SLES	1	-12.7233	24.5637	-24.2912	HAL2	9843	0	0	0	9.000000e-02	
+9846	C8	SLES	1	-13.2404	22.7548	-23.2586	CTL2	9843	9847	9848	9849	-1.800000e-01	
+9847	H81	SLES	1	-13.7806	21.8038	-23.5266	HAL2	9846	0	0	0	9.000000e-02	
+9848	H82	SLES	1	-13.8238	23.3365	-22.4893	HAL2	9846	0	0	0	9.000000e-02	
+9849	C9	SLES	1	-11.964	22.3499	-22.6078	CTL2	9846	9850	9851	9852	-1.800000e-01	
+9850	H91	SLES	1	-11.3476	21.7474	-23.3119	HAL2	9849	0	0	0	9.000000e-02	
+9851	H92	SLES	1	-11.39	23.2506	-22.2939	HAL2	9849	0	0	0	9.000000e-02	
+9852	C10	SLES	1	-12.5032	21.5385	-21.4316	CTL2	9849	9853	9854	9855	-1.800000e-01	
+9853	H10	SLES	1	-13.1337	20.6893	-21.8106	HAL2	9852	0	0	0	9.000000e-02	
+9854	H10	SLES	1	-13.1753	22.1814	-20.8004	HAL2	9852	0	0	0	9.000000e-02	
+9855	C11	SLES	1	-11.4609	20.9585	-20.5317	CTL2	9852	9856	9857	9858	-1.800000e-01	
+9856	H11	SLES	1	-10.8094	20.3044	-21.1568	HAL2	9855	0	0	0	9.000000e-02	
+9857	H11	SLES	1	-10.8509	21.8056	-20.1409	HAL2	9855	0	0	0	9.000000e-02	
+9858	C12	SLES	1	-12.1428	20.1764	-19.4056	CTL3	9855	9859	9860	9861	-2.700000e-01	
+9859	H12	SLES	1	-11.8442	19.111	-19.4486	HAL3	9858	0	0	0	9.000000e-02	
+9860	H12	SLES	1	-11.8865	20.6224	-18.4248	HAL3	9858	0	0	0	9.000000e-02	
+9861	H12	SLES	1	-13.2575	20.1995	-19.4849	HAL3	9858	0	0	0	9.000000e-02	
+9862	NA	SLES	1	-29.001	23.6242	-37.597	NA	0	0	0	0	1.000000e+00	
+9863	S	SLES	1	-30.1092	20.912	-36.8285	SL	9864	9865	9866	9867	1.330000e+00	
+9864	OS1	SLES	1	-29.0448	21.1777	-35.8458	OSL	9863	9868	0	0	-2.800000e-01	
+9865	OS2	SLES	1	-29.1763	21.0653	-37.9226	O2L	9863	0	0	0	-6.500000e-01	
+9866	OS3	SLES	1	-30.806	22.1179	-36.4443	O2L	9863	0	0	0	-6.500000e-01	
+9867	OS4	SLES	1	-30.6542	19.6217	-36.5126	O2L	9863	0	0	0	-6.500000e-01	
+9868	C2	SLES	1	-28.6541	20.3914	-34.7921	CC32A	9864	9869	9870	9871	-1.100000e-01	
+9869	H2A	SLES	1	-28.2967	19.3912	-35.1536	HCA2	9868	0	0	0	9.000000e-02	
+9870	H2B	SLES	1	-29.4952	20.2523	-34.0622	HCA2	9868	0	0	0	9.000000e-02	
+9871	C1	SLES	1	-27.5015	21.218	-34.1824	CC32A	9868	9872	9873	9874	-1.000000e-02	
+9872	H1B	SLES	1	-26.6829	21.3774	-34.9313	HCA2	9871	0	0	0	9.000000e-02	
+9873	H1A	SLES	1	-27.8675	22.2152	-33.8346	HCA2	9871	0	0	0	9.000000e-02	
+9874	O1	SLES	1	-26.8371	20.7182	-33.0675	OC30A	9871	9875	0	0	-3.400000e-01	
+9875	C2	SLES	1	-27.2428	19.4598	-32.5608	CC32A	9874	9876	9877	9878	-1.000000e-02	
+9876	H2A	SLES	1	-27.1252	18.6619	-33.3489	HCA2	9875	0	0	0	9.000000e-02	
+9877	H2B	SLES	1	-28.3092	19.4792	-32.2354	HCA2	9875	0	0	0	9.000000e-02	
+9878	C1	SLES	1	-26.0264	19.561	-31.5704	CC32A	9875	9879	9880	9881	-1.000000e-02	
+9879	H1B	SLES	1	-25.5918	18.6491	-32.0008	HCA2	9878	0	0	0	9.000000e-02	
+9880	H1A	SLES	1	-26.8905	19.5974	-30.8126	HCA2	9878	0	0	0	9.000000e-02	
+9881	O1	SLES	1	-25.2891	19.5126	-30.3762	OC30A	9878	9882	0	0	-3.400000e-01	
+9882	C1	SLES	1	-25.28	18.296	-29.6429	CTL2	9881	9883	9884	9885	-1.800000e-01	
+9883	H11	SLES	1	-25.0837	17.3612	-30.2386	HAL2	9882	0	0	0	9.000000e-02	
+9884	H12	SLES	1	-26.2571	18.1504	-29.1171	HAL2	9882	0	0	0	9.000000e-02	
+9885	C2	SLES	1	-24.1378	18.6027	-28.6753	CTL2	9882	9886	9887	9888	-1.800000e-01	
+9886	H21	SLES	1	-23.1433	18.693	-29.1749	HAL2	9885	0	0	0	9.000000e-02	
+9887	H22	SLES	1	-24.3188	19.5171	-28.0593	HAL2	9885	0	0	0	9.000000e-02	
+9888	C3	SLES	1	-24.1304	17.4233	-27.7892	CTL2	9885	9889	9890	9891	-1.800000e-01	
+9889	H31	SLES	1	-23.9475	16.5502	-28.473	HAL2	9888	0	0	0	9.000000e-02	
+9890	H32	SLES	1	-25.1582	17.398	-27.3322	HAL2	9888	0	0	0	9.000000e-02	
+9891	C4	SLES	1	-23.156	17.3057	-26.6624	CTL2	9888	9892	9893	9894	-1.800000e-01	
+9892	H41	SLES	1	-22.1014	17.3191	-27.033	HAL2	9891	0	0	0	9.000000e-02	
+9893	H42	SLES	1	-23.2755	18.1402	-25.9322	HAL2	9891	0	0	0	9.000000e-02	
+9894	C5	SLES	1	-23.6098	15.9405	-26.1281	CTL2	9891	9895	9896	9897	-1.800000e-01	
+9895	H51	SLES	1	-23.5352	15.1592	-26.9307	HAL2	9894	0	0	0	9.000000e-02	
+9896	H52	SLES	1	-24.6941	15.971	-25.8423	HAL2	9894	0	0	0	9.000000e-02	
+9897	C6	SLES	1	-22.892	15.4061	-24.9651	CTL2	9894	9898	9899	9900	-1.800000e-01	
+9898	H61	SLES	1	-22.5076	14.3953	-25.2706	HAL2	9897	0	0	0	9.000000e-02	
+9899	H62	SLES	1	-23.6697	15.2093	-24.1791	HAL2	9897	0	0	0	9.000000e-02	
+9900	C7	SLES	1	-21.7566	16.2655	-24.3961	CTL2	9897	9901	9902	9903	-1.800000e-01	
+9901	H71	SLES	1	-20.9124	16.4298	-25.1068	HAL2	9900	0	0	0	9.000000e-02	
+9902	H72	SLES	1	-22.089	17.2537	-24.0016	HAL2	9900	0	0	0	9.000000e-02	
+9903	C8	SLES	1	-21.3288	15.3801	-23.2823	CTL2	9900	9904	9905	9906	-1.800000e-01	
+9904	H81	SLES	1	-21.0307	14.4011	-23.7522	HAL2	9903	0	0	0	9.000000e-02	
+9905	H82	SLES	1	-22.2333	15.2425	-22.624	HAL2	9903	0	0	0	9.000000e-02	
+9906	C9	SLES	1	-20.2084	15.781	-22.3875	CTL2	9903	9907	9908	9909	-1.800000e-01	
+9907	H91	SLES	1	-19.2731	15.9106	-22.9767	HAL2	9906	0	0	0	9.000000e-02	
+9908	H92	SLES	1	-20.4527	16.7356	-21.8696	HAL2	9906	0	0	0	9.000000e-02	
+9909	C10	SLES	1	-20.1671	14.5783	-21.447	CTL2	9906	9910	9911	9912	-1.800000e-01	
+9910	H10	SLES	1	-19.9914	13.6382	-22.0366	HAL2	9909	0	0	0	9.000000e-02	
+9911	H10	SLES	1	-21.1619	14.4575	-20.9378	HAL2	9909	0	0	0	9.000000e-02	
+9912	C11	SLES	1	-19.1216	14.6433	-20.3815	CTL2	9909	9913	9914	9915	-1.800000e-01	
+9913	H11	SLES	1	-18.1346	14.7412	-20.8906	HAL2	9912	0	0	0	9.000000e-02	
+9914	H11	SLES	1	-19.3119	15.5658	-19.7854	HAL2	9912	0	0	0	9.000000e-02	
+9915	C12	SLES	1	-19.1972	13.3793	-19.5204	CTL3	9912	9916	9917	9918	-2.700000e-01	
+9916	H12	SLES	1	-18.2446	12.8185	-19.5851	HAL3	9915	0	0	0	9.000000e-02	
+9917	H12	SLES	1	-19.4304	13.6481	-18.4717	HAL3	9915	0	0	0	9.000000e-02	
+9918	H12	SLES	1	-20.0027	12.6815	-19.8575	HAL3	9915	0	0	0	9.000000e-02	
+9919	NA	SLES	1	-36.7926	9.73079	-37.0878	NA	0	0	0	0	1.000000e+00	
+9920	S	SLES	1	-35.751	6.88741	-37.0195	SL	9921	9922	9923	9924	1.330000e+00	
+9921	OS1	SLES	1	-35.1679	7.53226	-35.8306	OSL	9920	9925	0	0	-2.800000e-01	
+9922	OS2	SLES	1	-35.1646	7.88688	-37.8843	O2L	9920	0	0	0	-6.500000e-01	
+9923	OS3	SLES	1	-37.0886	7.18326	-36.5605	O2L	9920	0	0	0	-6.500000e-01	
+9924	OS4	SLES	1	-35.268	5.53531	-37.0382	O2L	9920	0	0	0	-6.500000e-01	
+9925	C2	SLES	1	-34.356	6.97007	-34.8788	CC32A	9921	9926	9927	9928	-1.100000e-01	
+9926	H2A	SLES	1	-33.4067	6.58955	-35.3405	HCA2	9925	0	0	0	9.000000e-02	
+9927	H2B	SLES	1	-34.8813	6.13261	-34.3476	HCA2	9925	0	0	0	9.000000e-02	
+9928	C1	SLES	1	-34.0886	8.16359	-33.9367	CC32A	9925	9929	9930	9931	-1.000000e-02	
+9929	H1B	SLES	1	-33.5933	9.00525	-34.4868	HCA2	9928	0	0	0	9.000000e-02	
+9930	H1A	SLES	1	-35.0418	8.53958	-33.4905	HCA2	9928	0	0	0	9.000000e-02	
+9931	O1	SLES	1	-33.274	7.9695	-32.8263	OC30A	9928	9932	0	0	-3.400000e-01	
+9932	C2	SLES	1	-32.7133	6.68427	-32.6298	CC32A	9931	9933	9934	9935	-1.000000e-02	
+9933	H2A	SLES	1	-32.0729	6.39532	-33.5117	HCA2	9932	0	0	0	9.000000e-02	
+9934	H2B	SLES	1	-33.5072	5.91151	-32.5026	HCA2	9932	0	0	0	9.000000e-02	
+9935	C1	SLES	1	-31.9068	7.31142	-31.4352	CC32A	9932	9936	9937	9938	-1.000000e-02	
+9936	H1B	SLES	1	-30.9611	7.06168	-31.9341	HCA2	9935	0	0	0	9.000000e-02	
+9937	H1A	SLES	1	-32.5694	6.57585	-30.8502	HCA2	9935	0	0	0	9.000000e-02	
+9938	O1	SLES	1	-31.3491	7.46491	-30.1556	OC30A	9935	9939	0	0	-3.400000e-01	
+9939	C1	SLES	1	-30.5172	6.42654	-29.6579	CTL2	9938	9940	9941	9942	-1.800000e-01	
+9940	H11	SLES	1	-29.7277	6.0446	-30.3637	HAL2	9939	0	0	0	9.000000e-02	
+9941	H12	SLES	1	-31.1351	5.54578	-29.3498	HAL2	9939	0	0	0	9.000000e-02	
+9942	C2	SLES	1	-29.9052	7.15567	-28.4626	CTL2	9939	9943	9944	9945	-1.800000e-01	
+9943	H21	SLES	1	-29.2371	8.00215	-28.752	HAL2	9942	0	0	0	9.000000e-02	
+9944	H22	SLES	1	-30.6698	7.52818	-27.7381	HAL2	9942	0	0	0	9.000000e-02	
+9945	C3	SLES	1	-29.1017	6.1041	-27.8109	CTL2	9942	9946	9947	9948	-1.800000e-01	
+9946	H31	SLES	1	-28.3632	5.7791	-28.5934	HAL2	9945	0	0	0	9.000000e-02	
+9947	H32	SLES	1	-29.8381	5.29222	-27.5572	HAL2	9945	0	0	0	9.000000e-02	
+9948	C4	SLES	1	-28.3231	6.38224	-26.5661	CTL2	9945	9949	9950	9951	-1.800000e-01	
+9949	H41	SLES	1	-27.5599	7.18181	-26.7334	HAL2	9948	0	0	0	9.000000e-02	
+9950	H42	SLES	1	-28.9894	6.71028	-25.7341	HAL2	9948	0	0	0	9.000000e-02	
+9951	C5	SLES	1	-27.7245	4.98278	-26.3703	CTL2	9948	9952	9953	9954	-1.800000e-01	
+9952	H51	SLES	1	-27.1267	4.68092	-27.2711	HAL2	9951	0	0	0	9.000000e-02	
+9953	H52	SLES	1	-28.5386	4.21595	-26.2827	HAL2	9951	0	0	0	9.000000e-02	
+9954	C6	SLES	1	-26.8479	4.78753	-25.2098	CTL2	9951	9955	9956	9957	-1.800000e-01	
+9955	H61	SLES	1	-25.8724	4.40334	-25.6143	HAL2	9954	0	0	0	9.000000e-02	
+9956	H62	SLES	1	-27.2882	3.93716	-24.623	HAL2	9954	0	0	0	9.000000e-02	
+9957	C7	SLES	1	-26.6152	6.00307	-24.3044	CTL2	9954	9958	9959	9960	-1.800000e-01	
+9958	H71	SLES	1	-26.105	6.85553	-24.812	HAL2	9957	0	0	0	9.000000e-02	
+9959	H72	SLES	1	-27.5383	6.38325	-23.8084	HAL2	9957	0	0	0	9.000000e-02	
+9960	C8	SLES	1	-25.709	5.38021	-23.3052	CTL2	9957	9961	9962	9963	-1.800000e-01	
+9961	H81	SLES	1	-24.8164	5.00271	-23.8786	HAL2	9960	0	0	0	9.000000e-02	
+9962	H82	SLES	1	-26.2808	4.51988	-22.8543	HAL2	9960	0	0	0	9.000000e-02	
+9963	C9	SLES	1	-25.1766	6.1798	-22.1676	CTL2	9960	9964	9965	9966	-1.800000e-01	
+9964	H91	SLES	1	-24.5776	7.03747	-22.5475	HAL2	9963	0	0	0	9.000000e-02	
+9965	H92	SLES	1	-26.0139	6.56351	-21.5424	HAL2	9963	0	0	0	9.000000e-02	
+9966	C10	SLES	1	-24.333	5.12057	-21.4613	CTL2	9963	9967	9968	9969	-1.800000e-01	
+9967	H10	SLES	1	-23.5549	4.71972	-22.1657	HAL2	9966	0	0	0	9.000000e-02	
+9968	H10	SLES	1	-24.9805	4.24986	-21.168	HAL2	9966	0	0	0	9.000000e-02	
+9969	C11	SLES	1	-23.627	5.59024	-20.231	CTL2	9966	9970	9971	9972	-1.800000e-01	
+9970	H11	SLES	1	-22.9694	6.43959	-20.5296	HAL2	9969	0	0	0	9.000000e-02	
+9971	H11	SLES	1	-24.4036	5.96735	-19.526	HAL2	9969	0	0	0	9.000000e-02	
+9972	C12	SLES	1	-22.8257	4.43032	-19.6332	CTL3	9969	9973	9974	9975	-2.700000e-01	
+9973	H12	SLES	1	-21.7468	4.67955	-19.6236	HAL3	9972	0	0	0	9.000000e-02	
+9974	H12	SLES	1	-23.1908	4.20318	-18.6127	HAL3	9972	0	0	0	9.000000e-02	
+9975	H12	SLES	1	-22.9312	3.48896	-20.2266	HAL3	9972	0	0	0	9.000000e-02	
+9976	NA	SLES	1	-37.9919	-6.69734	-36.6716	NA	0	0	0	0	1.000000e+00	
+9977	S	SLES	1	-35.3079	-8.00833	-37.1733	SL	9978	9979	9980	9981	1.330000e+00	
+9978	OS1	SLES	1	-35.204	-7.4409	-35.8181	OSL	9977	9982	0	0	-2.800000e-01	
+9979	OS2	SLES	1	-35.6298	-6.71024	-37.7228	O2L	9977	0	0	0	-6.500000e-01	
+9980	OS3	SLES	1	-36.4463	-8.80786	-36.7834	O2L	9977	0	0	0	-6.500000e-01	
+9981	OS4	SLES	1	-34.0453	-8.62803	-37.4625	O2L	9977	0	0	0	-6.500000e-01	
+9982	C2	SLES	1	-34.1419	-7.51146	-34.9531	CC32A	9978	9983	9984	9985	-1.100000e-01	
+9983	H2A	SLES	1	-33.2318	-7.03205	-35.4012	HCA2	9982	0	0	0	9.000000e-02	
+9984	H2B	SLES	1	-33.915	-8.57685	-34.683	HCA2	9982	0	0	0	9.000000e-02	
+9985	C1	SLES	1	-34.6618	-6.71377	-33.7378	CC32A	9982	9986	9987	9988	-1.000000e-02	
+9986	H1B	SLES	1	-34.9153	-5.66125	-34.028	HCA2	9985	0	0	0	9.000000e-02	
+9987	H1A	SLES	1	-35.5732	-7.19548	-33.3061	HCA2	9985	0	0	0	9.000000e-02	
+9988	O1	SLES	1	-33.8308	-6.56122	-32.6331	OC30A	9985	9989	0	0	-3.400000e-01	
+9989	C2	SLES	1	-32.5363	-7.13195	-32.6912	CC32A	9988	9990	9991	9992	-1.000000e-02	
+9990	H2A	SLES	1	-31.9532	-6.6979	-33.5533	HCA2	9989	0	0	0	9.000000e-02	
+9991	H2B	SLES	1	-32.5873	-8.23825	-32.8219	HCA2	9989	0	0	0	9.000000e-02	
+9992	C1	SLES	1	-32.2561	-6.42802	-31.314	CC32A	9989	9993	9994	9995	-1.000000e-02	
+9993	H1B	SLES	1	-31.44	-5.85049	-31.7679	HCA2	9992	0	0	0	9.000000e-02	
+9994	H1A	SLES	1	-32.1935	-7.52682	-30.9806	HCA2	9992	0	0	0	9.000000e-02	
+9995	O1	SLES	1	-31.8319	-6.24383	-29.988	OC30A	9992	9996	0	0	-3.400000e-01	
+9996	C1	SLES	1	-30.4766	-6.52913	-29.672	CTL2	9995	9997	9998	9999	-1.800000e-01	
+9997	H11	SLES	1	-29.7053	-6.10119	-30.3715	HAL2	9996	0	0	0	9.000000e-02	
+9998	H12	SLES	1	-30.3091	-7.63509	-29.6364	HAL2	9996	0	0	0	9.000000e-02	
+9999	C2	SLES	1	-30.4077	-5.88467	-28.2882	CTL2	9996	10000	10001	10002	-1.800000e-01	
+10000	H21	SLES	1	-30.5136	-4.77336	-28.309	HAL2	9999	0	0	0	9.000000e-02	
+10001	H22	SLES	1	-31.1527	-6.30686	-27.5705	HAL2	9999	0	0	0	9.000000e-02	
+10002	C3	SLES	1	-29.0502	-6.23431	-27.8287	CTL2	9999	10003	10004	10005	-1.800000e-01	
+10003	H31	SLES	1	-28.3618	-5.7828	-28.594	HAL2	10002	0	0	0	9.000000e-02	
+10004	H32	SLES	1	-29.021	-7.35893	-27.8408	HAL2	10002	0	0	0	9.000000e-02	
+10005	C4	SLES	1	-28.551	-5.80584	-26.487	CTL2	10002	10006	10007	10008	-1.800000e-01	
+10006	H41	SLES	1	-28.5443	-4.692	-26.3918	HAL2	10005	0	0	0	9.000000e-02	
+10007	H42	SLES	1	-29.1839	-6.21822	-25.6666	HAL2	10005	0	0	0	9.000000e-02	
+10008	C5	SLES	1	-27.1519	-6.43113	-26.569	CTL2	10005	10009	10010	10011	-1.800000e-01	
+10009	H51	SLES	1	-26.5931	-6.03037	-27.4563	HAL2	10008	0	0	0	9.000000e-02	
+10010	H52	SLES	1	-27.2253	-7.53761	-26.7385	HAL2	10008	0	0	0	9.000000e-02	
+10011	C6	SLES	1	-26.27	-6.24934	-25.4104	CTL2	10008	10012	10013	10014	-1.800000e-01	
+10012	H61	SLES	1	-25.3328	-5.76815	-25.8015	HAL2	10011	0	0	0	9.000000e-02	
+10013	H62	SLES	1	-25.9668	-7.27952	-25.0816	HAL2	10011	0	0	0	9.000000e-02	
+10014	C7	SLES	1	-26.8335	-5.45092	-24.2286	CTL2	10011	10015	10016	10017	-1.800000e-01	
+10015	H71	SLES	1	-27.0795	-4.39075	-24.4738	HAL2	10014	0	0	0	9.000000e-02	
+10016	H72	SLES	1	-27.7211	-5.92104	-23.745	HAL2	10014	0	0	0	9.000000e-02	
+10017	C8	SLES	1	-25.657	-5.5117	-23.3232	CTL2	10014	10018	10019	10020	-1.800000e-01	
+10018	H81	SLES	1	-24.8008	-5.04215	-23.884	HAL2	10017	0	0	0	9.000000e-02	
+10019	H82	SLES	1	-25.4562	-6.60564	-23.1405	HAL2	10017	0	0	0	9.000000e-02	
+10020	C9	SLES	1	-25.6992	-4.85784	-21.9862	CTL2	10017	10021	10022	10023	-1.800000e-01	
+10021	H91	SLES	1	-25.8718	-3.76407	-22.0984	HAL2	10020	0	0	0	9.000000e-02	
+10022	H92	SLES	1	-26.5142	-5.29789	-21.3687	HAL2	10020	0	0	0	9.000000e-02	
+10023	C10	SLES	1	-24.3021	-5.19864	-21.472	CTL2	10020	10024	10025	10026	-1.800000e-01	
+10024	H10	SLES	1	-23.5264	-4.792	-22.1756	HAL2	10023	0	0	0	9.000000e-02	
+10025	H10	SLES	1	-24.1644	-6.31402	-21.4512	HAL2	10023	0	0	0	9.000000e-02	
+10026	C11	SLES	1	-23.9864	-4.68122	-20.1063	CTL2	10023	10027	10028	10029	-1.800000e-01	
+10027	H11	SLES	1	-24.1028	-3.57279	-20.1363	HAL2	10026	0	0	0	9.000000e-02	
+10028	H11	SLES	1	-24.7451	-5.10374	-19.4075	HAL2	10026	0	0	0	9.000000e-02	
+10029	C12	SLES	1	-22.5626	-5.0958	-19.7245	CTL3	10026	10030	10031	10032	-2.700000e-01	
+10030	H12	SLES	1	-21.9376	-4.19717	-19.5575	HAL3	10029	0	0	0	9.000000e-02	
+10031	H12	SLES	1	-22.5835	-5.73925	-18.8234	HAL3	10029	0	0	0	9.000000e-02	
+10032	H12	SLES	1	-22.0613	-5.68898	-20.5285	HAL3	10029	0	0	0	9.000000e-02	
+10033	NA	SLES	1	-31.8053	-22.3732	-36.4203	NA	0	0	0	0	1.000000e+00	
+10034	S	SLES	1	-29.0729	-21.3743	-37.2633	SL	10035	10036	10037	10038	1.330000e+00	
+10035	OS1	SLES	1	-29.1293	-21.14	-35.8103	OSL	10034	10039	0	0	-2.800000e-01	
+10036	OS2	SLES	1	-30.264	-20.5801	-37.4662	O2L	10034	0	0	0	-6.500000e-01	
+10037	OS3	SLES	1	-29.3041	-22.7878	-37.0744	O2L	10034	0	0	0	-6.500000e-01	
+10038	OS4	SLES	1	-27.7952	-20.8971	-37.7122	O2L	10034	0	0	0	-6.500000e-01	
+10039	C2	SLES	1	-28.1536	-20.6147	-35.0021	CC32A	10035	10040	10041	10042	-1.100000e-01	
+10040	H2A	SLES	1	-27.8877	-19.5737	-35.3252	HCA2	10039	0	0	0	9.000000e-02	
+10041	H2B	SLES	1	-27.2356	-21.2603	-35.0103	HCA2	10039	0	0	0	9.000000e-02	
+10042	C1	SLES	1	-28.8417	-20.6202	-33.62	CC32A	10039	10043	10044	10045	-1.000000e-02	
+10043	H1B	SLES	1	-29.7743	-19.9984	-33.6342	HCA2	10042	0	0	0	9.000000e-02	
+10044	H1A	SLES	1	-29.1101	-21.6609	-33.3133	HCA2	10042	0	0	0	9.000000e-02	
+10045	O1	SLES	1	-28.139	-20.1374	-32.5213	OC30A	10042	10046	0	0	-3.400000e-01	
+10046	C2	SLES	1	-26.8289	-19.6444	-32.7345	CC32A	10045	10047	10048	10049	-1.000000e-02	
+10047	H2A	SLES	1	-26.8455	-18.7866	-33.4662	HCA2	10046	0	0	0	9.000000e-02	
+10048	H2B	SLES	1	-26.1582	-20.4387	-33.1379	HCA2	10046	0	0	0	9.000000e-02	
+10049	C1	SLES	1	-26.843	-19.1967	-31.2278	CC32A	10046	10050	10051	10052	-1.000000e-02	
+10050	H1B	SLES	1	-26.7115	-18.1496	-31.531	HCA2	10049	0	0	0	9.000000e-02	
+10051	H1A	SLES	1	-26.0114	-19.9896	-31.1814	HCA2	10049	0	0	0	9.000000e-02	
+10052	O1	SLES	1	-26.4179	-19.0091	-29.9026	OC30A	10049	10053	0	0	-3.400000e-01	
+10053	C1	SLES	1	-25.1851	-18.3383	-29.6827	CTL2	10052	10054	10055	10056	-1.800000e-01	
+10054	H11	SLES	1	-25.0314	-17.3846	-30.2606	HAL2	10053	0	0	0	9.000000e-02	
+10055	H12	SLES	1	-24.3256	-19.012	-29.9275	HAL2	10053	0	0	0	9.000000e-02	
+10056	C2	SLES	1	-25.3128	-18.0786	-28.1823	CTL2	10053	10057	10058	10059	-1.800000e-01	
+10057	H21	SLES	1	-26.1282	-17.3615	-27.9224	HAL2	10056	0	0	0	9.000000e-02	
+10058	H22	SLES	1	-25.4478	-19.0135	-27.5856	HAL2	10056	0	0	0	9.000000e-02	
+10059	C3	SLES	1	-24.0101	-17.477	-27.8397	CTL2	10056	10060	10061	10062	-1.800000e-01	
+10060	H31	SLES	1	-23.9441	-16.5518	-28.4744	HAL2	10059	0	0	0	9.000000e-02	
+10061	H32	SLES	1	-23.2476	-18.2503	-28.1338	HAL2	10059	0	0	0	9.000000e-02	
+10062	C4	SLES	1	-23.6889	-17.068	-26.4388	CTL2	10059	10063	10064	10065	-1.800000e-01	
+10063	H41	SLES	1	-24.4031	-16.2924	-26.0672	HAL2	10062	0	0	0	9.000000e-02	
+10064	H42	SLES	1	-23.7304	-17.9373	-25.7413	HAL2	10062	0	0	0	9.000000e-02	
+10065	C5	SLES	1	-22.2708	-16.5377	-26.6899	CTL2	10062	10066	10067	10068	-1.800000e-01	
+10066	H51	SLES	1	-22.2877	-15.7157	-27.4541	HAL2	10065	0	0	0	9.000000e-02	
+10067	H52	SLES	1	-21.6234	-17.3408	-27.1308	HAL2	10065	0	0	0	9.000000e-02	
+10068	C6	SLES	1	-21.5406	-16.0089	-25.5322	CTL2	10065	10069	10070	10071	-1.800000e-01	
+10069	H61	SLES	1	-21.2459	-14.9581	-25.8	HAL2	10068	0	0	0	9.000000e-02	
+10070	H62	SLES	1	-20.5798	-16.5877	-25.4756	HAL2	10068	0	0	0	9.000000e-02	
+10071	C7	SLES	1	-22.267	-16.0378	-24.182	CTL2	10068	10072	10073	10074	-1.800000e-01	
+10072	H71	SLES	1	-23.191	-15.4134	-24.1507	HAL2	10071	0	0	0	9.000000e-02	
+10073	H72	SLES	1	-22.5163	-17.0631	-23.8223	HAL2	10071	0	0	0	9.000000e-02	
+10074	C8	SLES	1	-21.2072	-15.4343	-23.3333	CTL2	10071	10075	10076	10077	-1.800000e-01	
+10075	H81	SLES	1	-20.9942	-14.4173	-23.7675	HAL2	10074	0	0	0	9.000000e-02	
+10076	H82	SLES	1	-20.3051	-16.1026	-23.433	HAL2	10074	0	0	0	9.000000e-02	
+10077	C9	SLES	1	-21.4304	-15.2358	-21.8747	CTL2	10074	10078	10079	10080	-1.800000e-01	
+10078	H91	SLES	1	-22.2992	-14.5607	-21.707	HAL2	10077	0	0	0	9.000000e-02	
+10079	H92	SLES	1	-21.6227	-16.2137	-21.3787	HAL2	10077	0	0	0	9.000000e-02	
+10080	C10	SLES	1	-20.0949	-14.6105	-21.4773	CTL2	10077	10081	10082	10083	-1.800000e-01	
+10081	H10	SLES	1	-19.9246	-13.668	-22.0646	HAL2	10080	0	0	0	9.000000e-02	
+10082	H10	SLES	1	-19.2536	-15.3087	-21.7385	HAL2	10080	0	0	0	9.000000e-02	
+10083	C11	SLES	1	-19.962	-14.2684	-20.0289	CTL2	10080	10084	10085	10086	-1.800000e-01	
+10084	H11	SLES	1	-20.7848	-13.559	-19.7786	HAL2	10083	0	0	0	9.000000e-02	
+10085	H11	SLES	1	-20.1102	-15.2096	-19.4504	HAL2	10083	0	0	0	9.000000e-02	
+10086	C12	SLES	1	-18.582	-13.6538	-19.7785	CTL3	10083	10087	10088	10089	-2.700000e-01	
+10087	H12	SLES	1	-18.6906	-12.6196	-19.398	HAL3	10086	0	0	0	9.000000e-02	
+10088	H12	SLES	1	-18.0104	-14.2816	-19.0675	HAL3	10086	0	0	0	9.000000e-02	
+10089	H12	SLES	1	-17.9689	-13.5887	-20.7109	HAL3	10086	0	0	0	9.000000e-02	
+10090	NA	SLES	1	-19.2419	-33.8521	-36.3773	NA	0	0	0	0	1.000000e+00	
+10091	S	SLES	1	-18.1394	-31.1772	-37.2741	SL	10092	10093	10094	10095	1.330000e+00	
+10092	OS1	SLES	1	-17.9917	-31.1748	-35.8087	OSL	10091	10096	0	0	-2.800000e-01	
+10093	OS2	SLES	1	-19.562	-31.4084	-37.1587	O2L	10091	0	0	0	-6.500000e-01	
+10094	OS3	SLES	1	-17.3319	-32.3703	-37.3832	O2L	10091	0	0	0	-6.500000e-01	
+10095	OS4	SLES	1	-17.6433	-29.9144	-37.7441	O2L	10091	0	0	0	-6.500000e-01	
+10096	C2	SLES	1	-17.4478	-30.1956	-35.0172	CC32A	10092	10097	10098	10099	-1.100000e-01	
+10097	H2A	SLES	1	-18.0173	-29.2349	-35.1256	HCA2	10096	0	0	0	9.000000e-02	
+10098	H2B	SLES	1	-16.3681	-30.0271	-35.2729	HCA2	10096	0	0	0	9.000000e-02	
+10099	C1	SLES	1	-17.6119	-30.7946	-33.6038	CC32A	10096	10100	10101	10102	-1.000000e-02	
+10100	H1B	SLES	1	-18.6916	-30.9883	-33.3734	HCA2	10099	0	0	0	9.000000e-02	
+10101	H1A	SLES	1	-17.0482	-31.7553	-33.5109	HCA2	10099	0	0	0	9.000000e-02	
+10102	O1	SLES	1	-17.1671	-30.0595	-32.5102	OC30A	10099	10103	0	0	-3.400000e-01	
+10103	C2	SLES	1	-16.6028	-28.7836	-32.7521	CC32A	10102	10104	10105	10106	-1.000000e-02	
+10104	H2A	SLES	1	-17.3504	-28.1136	-33.2657	HCA2	10103	0	0	0	9.000000e-02	
+10105	H2B	SLES	1	-15.6955	-28.8579	-33.3962	HCA2	10103	0	0	0	9.000000e-02	
+10106	C1	SLES	1	-16.5525	-28.6032	-31.1914	CC32A	10103	10107	10108	10109	-1.000000e-02	
+10107	H1B	SLES	1	-17.2175	-27.7325	-31.2642	HCA2	10106	0	0	0	9.000000e-02	
+10108	H1A	SLES	1	-15.425	-28.605	-31.4178	HCA2	10106	0	0	0	9.000000e-02	
+10109	O1	SLES	1	-16.0594	-28.2915	-29.9141	OC30A	10106	10110	0	0	-3.400000e-01	
+10110	C1	SLES	1	-15.5653	-26.979	-29.6882	CTL2	10109	10111	10112	10113	-1.800000e-01	
+10111	H11	SLES	1	-16.2177	-26.136	-30.0502	HAL2	10110	0	0	0	9.000000e-02	
+10112	H12	SLES	1	-14.5647	-26.8503	-30.1726	HAL2	10110	0	0	0	9.000000e-02	
+10113	C2	SLES	1	-15.4743	-27.0114	-28.1632	CTL2	10110	10114	10115	10116	-1.800000e-01	
+10114	H21	SLES	1	-16.4683	-27.0799	-27.6592	HAL2	10113	0	0	0	9.000000e-02	
+10115	H22	SLES	1	-14.8165	-27.8295	-27.7807	HAL2	10113	0	0	0	9.000000e-02	
+10116	C3	SLES	1	-14.8558	-25.7113	-27.8418	CTL2	10113	10117	10118	10119	-1.800000e-01	
+10117	H31	SLES	1	-15.5657	-24.9443	-28.2556	HAL2	10116	0	0	0	9.000000e-02	
+10118	H32	SLES	1	-13.8709	-25.7167	-28.3856	HAL2	10116	0	0	0	9.000000e-02	
+10119	C4	SLES	1	-14.5648	-25.3185	-26.4297	CTL2	10116	10120	10121	10122	-1.800000e-01	
+10120	H41	SLES	1	-15.4985	-25.2849	-25.8158	HAL2	10119	0	0	0	9.000000e-02	
+10121	H42	SLES	1	-13.8594	-26.0338	-25.9454	HAL2	10119	0	0	0	9.000000e-02	
+10122	C5	SLES	1	-13.9565	-23.9381	-26.7121	CTL2	10119	10123	10124	10125	-1.800000e-01	
+10123	H51	SLES	1	-14.6884	-23.2912	-27.2651	HAL2	10122	0	0	0	9.000000e-02	
+10124	H52	SLES	1	-13.069	-24.0314	-27.3917	HAL2	10122	0	0	0	9.000000e-02	
+10125	C6	SLES	1	-13.5085	-23.156	-25.5541	CTL2	10122	10126	10127	10128	-1.800000e-01	
+10126	H61	SLES	1	-14.0507	-22.1733	-25.6101	HAL2	10125	0	0	0	9.000000e-02	
+10127	H62	SLES	1	-12.4267	-22.9156	-25.7368	HAL2	10125	0	0	0	9.000000e-02	
+10128	C7	SLES	1	-13.6921	-23.7955	-24.1725	CTL2	10125	10129	10130	10131	-1.800000e-01	
+10129	H71	SLES	1	-14.7567	-23.9854	-23.8986	HAL2	10128	0	0	0	9.000000e-02	
+10130	H72	SLES	1	-13.1124	-24.7366	-24.0271	HAL2	10128	0	0	0	9.000000e-02	
+10131	C8	SLES	1	-13.1297	-22.7056	-23.3338	CTL2	10128	10132	10133	10134	-1.800000e-01	
+10132	H81	SLES	1	-13.7474	-21.789	-23.5492	HAL2	10131	0	0	0	9.000000e-02	
+10133	H82	SLES	1	-12.068	-22.5564	-23.6814	HAL2	10131	0	0	0	9.000000e-02	
+10134	C9	SLES	1	-13.0768	-22.8444	-21.8523	CTL2	10131	10135	10136	10137	-1.800000e-01	
+10135	H91	SLES	1	-14.1031	-22.9717	-21.4411	HAL2	10134	0	0	0	9.000000e-02	
+10136	H92	SLES	1	-12.4554	-23.724	-21.5706	HAL2	10134	0	0	0	9.000000e-02	
+10137	C10	SLES	1	-12.4375	-21.5093	-21.4763	CTL2	10134	10138	10139	10140	-1.800000e-01	
+10138	H10	SLES	1	-13.0728	-20.6623	-21.8519	HAL2	10137	0	0	0	9.000000e-02	
+10139	H10	SLES	1	-11.4376	-21.4093	-21.9801	HAL2	10137	0	0	0	9.000000e-02	
+10140	C11	SLES	1	-12.2261	-21.2985	-20.0122	CTL2	10137	10141	10142	10143	-1.800000e-01	
+10141	H11	SLES	1	-13.2227	-21.3766	-19.5185	HAL2	10140	0	0	0	9.000000e-02	
+10142	H11	SLES	1	-11.5779	-22.1286	-19.6473	HAL2	10140	0	0	0	9.000000e-02	
+10143	C12	SLES	1	-11.5826	-19.9275	-19.7859	CTL3	10140	10144	10145	10146	-2.700000e-01	
+10144	H12	SLES	1	-12.2502	-19.2914	-19.1729	HAL3	10143	0	0	0	9.000000e-02	
+10145	H12	SLES	1	-10.5934	-20.0479	-19.3027	HAL3	10143	0	0	0	9.000000e-02	
+10146	H12	SLES	1	-11.4055	-19.3767	-20.7422	HAL3	10143	0	0	0	9.000000e-02	
+10147	NA	SLES	1	-2.97926	-38.6126	-36.5501	NA	0	0	0	0	1.000000e+00	
+10148	S	SLES	1	-4.2014	-35.9194	-37.2036	SL	10149	10150	10151	10152	1.330000e+00	
+10149	OS1	SLES	1	-3.73164	-35.7939	-35.8134	OSL	10148	10153	0	0	-2.800000e-01	
+10150	OS2	SLES	1	-5.02208	-37.0572	-36.8536	O2L	10148	0	0	0	-6.500000e-01	
+10151	OS3	SLES	1	-2.86795	-36.2421	-37.6564	O2L	10148	0	0	0	-6.500000e-01	
+10152	OS4	SLES	1	-4.80727	-34.6652	-37.5526	O2L	10148	0	0	0	-6.500000e-01	
+10153	C2	SLES	1	-3.79953	-34.6947	-34.9959	CC32A	10149	10154	10155	10156	-1.100000e-01	
+10154	H2A	SLES	1	-4.86553	-34.3828	-34.8369	HCA2	10153	0	0	0	9.000000e-02	
+10155	H2B	SLES	1	-3.2142	-33.8389	-35.4254	HCA2	10153	0	0	0	9.000000e-02	
+10156	C1	SLES	1	-3.16355	-35.2224	-33.6918	CC32A	10153	10157	10158	10159	-1.000000e-02	
+10157	H1B	SLES	1	-3.73855	-36.097	-33.2909	HCA2	10156	0	0	0	9.000000e-02	
+10158	H1A	SLES	1	-2.10552	-35.5385	-33.8647	HCA2	10156	0	0	0	9.000000e-02	
+10159	O1	SLES	1	-3.06368	-34.3645	-32.6018	OC30A	10156	10160	0	0	-3.400000e-01	
+10160	C2	SLES	1	-3.57296	-33.0507	-32.7411	CC32A	10159	10161	10162	10163	-1.000000e-02	
+10161	H2A	SLES	1	-4.67319	-33.0791	-32.9863	HCA2	10160	0	0	0	9.000000e-02	
+10162	H2B	SLES	1	-3.04544	-32.496	-33.5521	HCA2	10160	0	0	0	9.000000e-02	
+10163	C1	SLES	1	-3.26599	-32.8601	-31.2113	CC32A	10160	10164	10165	10166	-1.000000e-02	
+10164	H1B	SLES	1	-4.33072	-32.6786	-31.0137	HCA2	10163	0	0	0	9.000000e-02	
+10165	H1A	SLES	1	-2.52673	-32.0957	-31.6489	HCA2	10163	0	0	0	9.000000e-02	
+10166	O1	SLES	1	-2.8051	-32.2759	-30.0204	OC30A	10163	10167	0	0	-3.400000e-01	
+10167	C1	SLES	1	-3.27096	-30.9759	-29.6874	CTL2	10166	10168	10169	10170	-1.800000e-01	
+10168	H11	SLES	1	-4.3809	-30.8106	-29.7768	HAL2	10167	0	0	0	9.000000e-02	
+10169	H12	SLES	1	-2.77234	-30.2067	-30.3295	HAL2	10167	0	0	0	9.000000e-02	
+10170	C2	SLES	1	-2.80306	-30.9136	-28.2341	CTL2	10167	10171	10172	10173	-1.800000e-01	
+10171	H21	SLES	1	-3.33214	-31.634	-27.5649	HAL2	10170	0	0	0	9.000000e-02	
+10172	H22	SLES	1	-1.70066	-31.0568	-28.1221	HAL2	10170	0	0	0	9.000000e-02	
+10173	C3	SLES	1	-3.1491	-29.5363	-27.8348	CTL2	10170	10174	10175	10176	-1.800000e-01	
+10174	H31	SLES	1	-4.26212	-29.4666	-27.9752	HAL2	10173	0	0	0	9.000000e-02	
+10175	H32	SLES	1	-2.5874	-28.8768	-28.5527	HAL2	10173	0	0	0	9.000000e-02	
+10176	C4	SLES	1	-2.85069	-29.0286	-26.4614	CTL2	10173	10177	10178	10179	-1.800000e-01	
+10177	H41	SLES	1	-3.37738	-29.6315	-25.6811	HAL2	10176	0	0	0	9.000000e-02	
+10178	H42	SLES	1	-1.75739	-29.0625	-26.2436	HAL2	10176	0	0	0	9.000000e-02	
+10179	C5	SLES	1	-3.40841	-27.609	-26.6316	CTL2	10176	10180	10181	10182	-1.800000e-01	
+10180	H51	SLES	1	-4.4922	-27.6442	-26.9218	HAL2	10179	0	0	0	9.000000e-02	
+10181	H52	SLES	1	-2.89113	-27.0823	-27.4762	HAL2	10179	0	0	0	9.000000e-02	
+10182	C6	SLES	1	-3.3212	-26.7136	-25.4724	CTL2	10179	10183	10184	10185	-1.800000e-01	
+10183	H61	SLES	1	-4.3695	-26.3662	-25.2644	HAL2	10182	0	0	0	9.000000e-02	
+10184	H62	SLES	1	-2.76388	-25.8027	-25.8202	HAL2	10182	0	0	0	9.000000e-02	
+10185	C7	SLES	1	-2.68011	-27.2846	-24.2018	CTL2	10182	10186	10187	10188	-1.800000e-01	
+10186	H71	SLES	1	-3.2361	-28.1455	-23.761	HAL2	10185	0	0	0	9.000000e-02	
+10187	H72	SLES	1	-1.61068	-27.5748	-24.3238	HAL2	10185	0	0	0	9.000000e-02	
+10188	C8	SLES	1	-2.79659	-26.0912	-23.3245	CTL2	10185	10189	10190	10191	-1.800000e-01	
+10189	H81	SLES	1	-3.89419	-25.8461	-23.2668	HAL2	10188	0	0	0	9.000000e-02	
+10190	H82	SLES	1	-2.23419	-25.2631	-23.8426	HAL2	10188	0	0	0	9.000000e-02	
+10191	C9	SLES	1	-2.29594	-26.1333	-21.9229	CTL2	10188	10192	10193	10194	-1.800000e-01	
+10192	H91	SLES	1	-2.83198	-26.9202	-21.3466	HAL2	10191	0	0	0	9.000000e-02	
+10193	H92	SLES	1	-1.20368	-26.3479	-21.9112	HAL2	10191	0	0	0	9.000000e-02	
+10194	C10	SLES	1	-2.63675	-24.7154	-21.4691	CTL2	10191	10195	10196	10197	-1.800000e-01	
+10195	H10	SLES	1	-3.74079	-24.5357	-21.5742	HAL2	10194	0	0	0	9.000000e-02	
+10196	H10	SLES	1	-2.12446	-23.9681	-22.1343	HAL2	10194	0	0	0	9.000000e-02	
+10197	C11	SLES	1	-2.26072	-24.3943	-20.0591	CTL2	10194	10198	10199	10200	-1.800000e-01	
+10198	H11	SLES	1	-2.78771	-25.1236	-19.4008	HAL2	10197	0	0	0	9.000000e-02	
+10199	H11	SLES	1	-1.16151	-24.553	-19.9642	HAL2	10197	0	0	0	9.000000e-02	
+10200	C12	SLES	1	-2.65988	-22.9496	-19.7453	CTL3	10197	10201	10202	10203	-2.700000e-01	
+10201	H12	SLES	1	-3.39894	-22.9306	-18.921	HAL3	10200	0	0	0	9.000000e-02	
+10202	H12	SLES	1	-1.76155	-22.3551	-19.4883	HAL3	10200	0	0	0	9.000000e-02	
+10203	H12	SLES	1	-3.14018	-22.4411	-20.6172	HAL3	10200	0	0	0	9.000000e-02	
+10204	NA	SLES	1	13.434	-35.8483	-36.9088	NA	0	0	0	0	1.000000e+00	
+10205	S	SLES	1	10.609	-34.7667	-37.0642	SL	10206	10207	10208	10209	1.330000e+00	
+10206	OS1	SLES	1	11.1635	-34.1986	-35.8236	OSL	10205	10210	0	0	-2.800000e-01	
+10207	OS2	SLES	1	10.88	-36.1102	-36.6036	O2L	10205	0	0	0	-6.500000e-01	
+10208	OS3	SLES	1	11.6629	-34.1633	-37.8468	O2L	10205	0	0	0	-6.500000e-01	
+10209	OS4	SLES	1	9.25775	-34.2928	-37.1709	O2L	10205	0	0	0	-6.500000e-01	
+10210	C2	SLES	1	10.5545	-33.3426	-34.9419	CC32A	10206	10211	10212	10213	-1.100000e-01	
+10211	H2A	SLES	1	9.63033	-33.809	-34.5091	HCA2	10210	0	0	0	9.000000e-02	
+10212	H2B	SLES	1	10.2913	-32.3728	-35.4415	HCA2	10210	0	0	0	9.000000e-02	
+10213	C1	SLES	1	11.6483	-33.1524	-33.869	CC32A	10210	10214	10215	10216	-1.000000e-02	
+10214	H1B	SLES	1	11.9251	-34.1324	-33.4007	HCA2	10213	0	0	0	9.000000e-02	
+10215	H1A	SLES	1	12.5666	-32.696	-34.3135	HCA2	10213	0	0	0	9.000000e-02	
+10216	O1	SLES	1	11.3809	-32.3294	-32.7802	OC30A	10213	10217	0	0	-3.400000e-01	
+10217	C2	SLES	1	10.1038	-31.7228	-32.7033	CC32A	10216	10218	10219	10220	-1.000000e-02	
+10218	H2A	SLES	1	9.29578	-32.5088	-32.6764	HCA2	10217	0	0	0	9.000000e-02	
+10219	H2B	SLES	1	9.91872	-31.0569	-33.5785	HCA2	10217	0	0	0	9.000000e-02	
+10220	C1	SLES	1	10.531	-31.1996	-31.2839	CC32A	10217	10221	10222	10223	-1.000000e-02	
+10221	H1B	SLES	1	9.70451	-31.7564	-30.8229	HCA2	10220	0	0	0	9.000000e-02	
+10222	H1A	SLES	1	10.4359	-30.1947	-31.8348	HCA2	10220	0	0	0	9.000000e-02	
+10223	O1	SLES	1	10.7247	-30.324	-30.2033	OC30A	10220	10224	0	0	-3.400000e-01	
+10224	C1	SLES	1	9.59258	-29.6435	-29.6806	CTL2	10223	10225	10226	10227	-1.800000e-01	
+10225	H11	SLES	1	8.68143	-30.2758	-29.4875	HAL2	10224	0	0	0	9.000000e-02	
+10226	H12	SLES	1	9.27971	-28.82	-30.3709	HAL2	10224	0	0	0	9.000000e-02	
+10227	C2	SLES	1	10.2026	-29.1157	-28.3829	CTL2	10224	10228	10229	10230	-1.800000e-01	
+10228	H21	SLES	1	10.4671	-29.9206	-27.6557	HAL2	10227	0	0	0	9.000000e-02	
+10229	H22	SLES	1	11.0985	-28.4695	-28.5507	HAL2	10227	0	0	0	9.000000e-02	
+10230	C3	SLES	1	9.11709	-28.2905	-27.8198	CTL2	10227	10231	10232	10233	-1.800000e-01	
+10231	H31	SLES	1	8.25705	-29.0009	-27.6818	HAL2	10230	0	0	0	9.000000e-02	
+10232	H32	SLES	1	8.90582	-27.514	-28.6061	HAL2	10230	0	0	0	9.000000e-02	
+10233	C4	SLES	1	9.28902	-27.5586	-26.5284	CTL2	10230	10234	10235	10236	-1.800000e-01	
+10234	H41	SLES	1	9.5005	-28.2628	-25.6863	HAL2	10233	0	0	0	9.000000e-02	
+10235	H42	SLES	1	10.1282	-26.8262	-26.5843	HAL2	10233	0	0	0	9.000000e-02	
+10236	C5	SLES	1	7.89955	-26.9104	-26.4626	CTL2	10233	10237	10238	10239	-1.800000e-01	
+10237	H51	SLES	1	7.09763	-27.6956	-26.4836	HAL2	10236	0	0	0	9.000000e-02	
+10238	H52	SLES	1	7.71864	-26.2758	-27.3697	HAL2	10236	0	0	0	9.000000e-02	
+10239	C6	SLES	1	7.61331	-26.0604	-25.3012	CTL2	10236	10240	10241	10242	-1.800000e-01	
+10240	H61	SLES	1	6.6885	-26.4832	-24.8229	HAL2	10239	0	0	0	9.000000e-02	
+10241	H62	SLES	1	7.31133	-25.0594	-25.7113	HAL2	10239	0	0	0	9.000000e-02	
+10242	C7	SLES	1	8.73252	-25.9024	-24.2649	CTL2	10239	10243	10244	10245	-1.800000e-01	
+10243	H71	SLES	1	9.02232	-26.855	-23.7617	HAL2	10242	0	0	0	9.000000e-02	
+10244	H72	SLES	1	9.65258	-25.4134	-24.6612	HAL2	10242	0	0	0	9.000000e-02	
+10245	C8	SLES	1	8.03899	-25.0029	-23.307	CTL2	10242	10246	10247	10248	-1.800000e-01	
+10246	H81	SLES	1	7.11526	-25.5512	-22.9692	HAL2	10245	0	0	0	9.000000e-02	
+10247	H82	SLES	1	7.75868	-24.079	-23.8887	HAL2	10245	0	0	0	9.000000e-02	
+10248	C9	SLES	1	8.73103	-24.5357	-22.0743	CTL2	10245	10249	10250	10251	-1.800000e-01	
+10249	H91	SLES	1	9.01495	-25.4049	-21.4398	HAL2	10248	0	0	0	9.000000e-02	
+10250	H92	SLES	1	9.64579	-23.9604	-22.3416	HAL2	10248	0	0	0	9.000000e-02	
+10251	C10	SLES	1	7.63389	-23.6709	-21.457	CTL2	10248	10252	10253	10254	-1.800000e-01	
+10252	H10	SLES	1	6.71363	-24.2905	-21.2796	HAL2	10251	0	0	0	9.000000e-02	
+10253	H10	SLES	1	7.34025	-22.857	-22.1745	HAL2	10251	0	0	0	9.000000e-02	
+10254	C11	SLES	1	7.99464	-23.0197	-20.1616	CTL2	10251	10255	10256	10257	-1.800000e-01	
+10255	H11	SLES	1	8.26426	-23.831	-19.446	HAL2	10254	0	0	0	9.000000e-02	
+10256	H11	SLES	1	8.89507	-22.3891	-20.3462	HAL2	10254	0	0	0	9.000000e-02	
+10257	C12	SLES	1	6.80727	-22.1906	-19.6639	CTL3	10254	10258	10259	10260	-2.700000e-01	
+10258	H12	SLES	1	6.45889	-22.5757	-18.6859	HAL3	10257	0	0	0	9.000000e-02	
+10259	H12	SLES	1	7.09336	-21.1231	-19.5923	HAL3	10257	0	0	0	9.000000e-02	
+10260	H12	SLES	1	5.93207	-22.2405	-20.3573	HAL3	10257	0	0	0	9.000000e-02	
+10261	NA	SLES	1	26.6791	-26.5956	-37.3913	NA	0	0	0	0	1.000000e+00	
+10262	S	SLES	1	23.9066	-27.7027	-36.8799	SL	10263	10264	10265	10266	1.330000e+00	
+10263	OS1	SLES	1	24.1037	-26.6807	-35.8377	OSL	10262	10267	0	0	-2.800000e-01	
+10264	OS2	SLES	1	25.0935	-28.4088	-36.4519	O2L	10262	0	0	0	-6.500000e-01	
+10265	OS3	SLES	1	24.1182	-26.724	-37.9214	O2L	10262	0	0	0	-6.500000e-01	
+10266	OS4	SLES	1	22.6051	-28.2701	-36.6649	O2L	10262	0	0	0	-6.500000e-01	
+10267	C2	SLES	1	23.2211	-26.2872	-34.8644	CC32A	10263	10268	10269	10270	-1.100000e-01	
+10268	H2A	SLES	1	22.9528	-27.1497	-34.1988	HCA2	10267	0	0	0	9.000000e-02	
+10269	H2B	SLES	1	22.2902	-25.8549	-35.3184	HCA2	10267	0	0	0	9.000000e-02	
+10270	C1	SLES	1	24.0344	-25.2173	-34.1046	CC32A	10267	10271	10272	10273	-1.000000e-02	
+10271	H1B	SLES	1	24.977	-25.6542	-33.6841	HCA2	10270	0	0	0	9.000000e-02	
+10272	H1A	SLES	1	24.3035	-24.3682	-34.7798	HCA2	10270	0	0	0	9.000000e-02	
+10273	O1	SLES	1	23.4493	-24.5819	-33.0146	OC30A	10270	10274	0	0	-3.400000e-01	
+10274	C2	SLES	1	22.1381	-24.9679	-32.6452	CC32A	10273	10275	10276	10277	-1.000000e-02	
+10275	H2A	SLES	1	22.1084	-26.0658	-32.3896	HCA2	10274	0	0	0	9.000000e-02	
+10276	H2B	SLES	1	21.4128	-24.7787	-33.4709	HCA2	10274	0	0	0	9.000000e-02	
+10277	C1	SLES	1	22.3036	-24.0274	-31.3967	CC32A	10274	10278	10279	10280	-1.000000e-02	
+10278	H1B	SLES	1	22.1711	-24.8856	-30.7247	HCA2	10277	0	0	0	9.000000e-02	
+10279	H1A	SLES	1	21.4599	-23.469	-31.9433	HCA2	10277	0	0	0	9.000000e-02	
+10280	O1	SLES	1	22.0084	-23.0515	-30.431	OC30A	10277	10281	0	0	-3.400000e-01	
+10281	C1	SLES	1	20.8189	-23.2008	-29.669	CTL2	10280	10282	10283	10284	-1.800000e-01	
+10282	H11	SLES	1	20.6364	-24.2223	-29.2325	HAL2	10281	0	0	0	9.000000e-02	
+10283	H12	SLES	1	19.9235	-22.9449	-30.2897	HAL2	10281	0	0	0	9.000000e-02	
+10284	C2	SLES	1	21.092	-22.1603	-28.5837	CTL2	10281	10285	10286	10287	-1.800000e-01	
+10285	H21	SLES	1	21.9461	-22.4273	-27.9159	HAL2	10284	0	0	0	9.000000e-02	
+10286	H22	SLES	1	21.2582	-21.1339	-28.9925	HAL2	10284	0	0	0	9.000000e-02	
+10287	C3	SLES	1	19.8426	-22.1659	-27.7995	CTL2	10284	10288	10289	10290	-1.800000e-01	
+10288	H31	SLES	1	19.7414	-23.2212	-27.4261	HAL2	10287	0	0	0	9.000000e-02	
+10289	H32	SLES	1	19.0366	-21.8961	-28.5367	HAL2	10287	0	0	0	9.000000e-02	
+10290	C4	SLES	1	19.6636	-21.2672	-26.6191	CTL2	10287	10291	10292	10293	-1.800000e-01	
+10291	H41	SLES	1	20.4288	-21.4734	-25.8306	HAL2	10290	0	0	0	9.000000e-02	
+10292	H42	SLES	1	19.7476	-20.1934	-26.9086	HAL2	10290	0	0	0	9.000000e-02	
+10293	C5	SLES	1	18.2422	-21.6994	-26.2341	CTL2	10290	10294	10295	10296	-1.800000e-01	
+10294	H51	SLES	1	18.2089	-22.802	-26.0264	HAL2	10293	0	0	0	9.000000e-02	
+10295	H52	SLES	1	17.5364	-21.5363	-27.0906	HAL2	10293	0	0	0	9.000000e-02	
+10296	C6	SLES	1	17.6365	-21.0424	-25.0701	CTL2	10293	10297	10298	10299	-1.800000e-01	
+10297	H61	SLES	1	17.345	-21.8648	-24.3618	HAL2	10296	0	0	0	9.000000e-02	
+10298	H62	SLES	1	16.6707	-20.5954	-25.4289	HAL2	10296	0	0	0	9.000000e-02	
+10299	C7	SLES	1	18.4843	-19.9863	-24.3508	CTL2	10296	10300	10301	10302	-1.800000e-01	
+10300	H71	SLES	1	19.4228	-20.3879	-23.9007	HAL2	10299	0	0	0	9.000000e-02	
+10301	H72	SLES	1	18.7398	-19.103	-24.9809	HAL2	10299	0	0	0	9.000000e-02	
+10302	C8	SLES	1	17.5237	-19.602	-23.2845	CTL2	10299	10303	10304	10305	-1.800000e-01	
+10303	H81	SLES	1	17.2972	-20.5423	-22.7078	HAL2	10302	0	0	0	9.000000e-02	
+10304	H82	SLES	1	16.5995	-19.2304	-23.8119	HAL2	10302	0	0	0	9.000000e-02	
+10305	C9	SLES	1	17.8866	-18.5642	-22.2803	CTL2	10302	10306	10307	10308	-1.800000e-01	
+10306	H91	SLES	1	18.7841	-18.8833	-21.7047	HAL2	10305	0	0	0	9.000000e-02	
+10307	H92	SLES	1	18.0992	-17.5964	-22.7875	HAL2	10305	0	0	0	9.000000e-02	
+10308	C10	SLES	1	16.6101	-18.538	-21.4421	CTL2	10305	10309	10310	10311	-1.800000e-01	
+10309	H10	SLES	1	16.41	-19.5594	-21.019	HAL2	10308	0	0	0	9.000000e-02	
+10310	H10	SLES	1	15.7307	-18.2818	-22.0936	HAL2	10308	0	0	0	9.000000e-02	
+10311	C11	SLES	1	16.6212	-17.5727	-20.3017	CTL2	10308	10312	10313	10314	-1.800000e-01	
+10312	H11	SLES	1	17.4815	-17.8433	-19.6462	HAL2	10311	0	0	0	9.000000e-02	
+10313	H11	SLES	1	16.7986	-16.5579	-20.7274	HAL2	10311	0	0	0	9.000000e-02	
+10314	C12	SLES	1	15.2865	-17.6554	-19.5556	CTL3	10311	10315	10316	10317	-2.700000e-01	
+10315	H12	SLES	1	15.4563	-17.9722	-18.5082	HAL3	10314	0	0	0	9.000000e-02	
+10316	H12	SLES	1	14.7677	-16.6778	-19.5967	HAL3	10314	0	0	0	9.000000e-02	
+10317	H12	SLES	1	14.5912	-18.4048	-20.0076	HAL3	10314	0	0	0	9.000000e-02	
+10318	NA	SLES	1	34.5595	-13.1853	-37.9143	NA	0	0	0	0	1.000000e+00	
+10319	S	SLES	1	33.349	-15.6736	-36.6826	SL	10320	10321	10322	10323	1.330000e+00	
+10320	OS1	SLES	1	32.8535	-14.5619	-35.8532	OSL	10319	10324	0	0	-2.800000e-01	
+10321	OS2	SLES	1	34.7197	-15.2925	-36.4247	O2L	10319	0	0	0	-6.500000e-01	
+10322	OS3	SLES	1	32.7634	-15.0899	-37.8674	O2L	10319	0	0	0	-6.500000e-01	
+10323	OS4	SLES	1	32.8121	-16.8818	-36.1223	O2L	10319	0	0	0	-6.500000e-01	
+10324	C2	SLES	1	32.0056	-14.6251	-34.777	CC32A	10320	10325	10326	10327	-1.100000e-01	
+10325	H2A	SLES	1	32.4468	-15.2546	-33.9597	HCA2	10324	0	0	0	9.000000e-02	
+10326	H2B	SLES	1	31.0068	-15.0395	-35.0773	HCA2	10324	0	0	0	9.000000e-02	
+10327	C1	SLES	1	31.9048	-13.1426	-34.3579	CC32A	10324	10328	10329	10330	-1.000000e-02	
+10328	H1B	SLES	1	32.9132	-12.7319	-34.0918	HCA2	10327	0	0	0	9.000000e-02	
+10329	H1A	SLES	1	31.4729	-12.5244	-35.1828	HCA2	10327	0	0	0	9.000000e-02	
+10330	O1	SLES	1	31.1128	-12.8092	-33.2644	OC30A	10327	10331	0	0	-3.400000e-01	
+10331	C2	SLES	1	30.4537	-13.857	-32.577	CC32A	10330	10332	10333	10334	-1.000000e-02	
+10332	H2A	SLES	1	31.2037	-14.5971	-32.1755	HCA2	10331	0	0	0	9.000000e-02	
+10333	H2B	SLES	1	29.7475	-14.3998	-33.248	HCA2	10331	0	0	0	9.000000e-02	
+10334	C1	SLES	1	30.0043	-12.7739	-31.5302	CC32A	10331	10335	10336	10337	-1.000000e-02	
+10335	H1B	SLES	1	30.5411	-13.3095	-30.736	HCA2	10334	0	0	0	9.000000e-02	
+10336	H1A	SLES	1	28.9759	-13.0635	-31.9557	HCA2	10334	0	0	0	9.000000e-02	
+10337	O1	SLES	1	29.1798	-12.0374	-30.6643	OC30A	10334	10338	0	0	-3.400000e-01	
+10338	C1	SLES	1	28.4703	-12.7408	-29.6544	CTL2	10337	10339	10340	10341	-1.800000e-01	
+10339	H11	SLES	1	29.0686	-13.483	-29.0557	HAL2	10338	0	0	0	9.000000e-02	
+10340	H12	SLES	1	27.6081	-13.2981	-30.0999	HAL2	10338	0	0	0	9.000000e-02	
+10341	C2	SLES	1	28.0197	-11.5554	-28.802	CTL2	10338	10342	10343	10344	-1.800000e-01	
+10342	H21	SLES	1	28.8625	-11.0217	-28.3006	HAL2	10341	0	0	0	9.000000e-02	
+10343	H22	SLES	1	27.4079	-10.8137	-29.3711	HAL2	10341	0	0	0	9.000000e-02	
+10344	C3	SLES	1	27.1693	-12.1903	-27.7773	CTL2	10341	10345	10346	10347	-1.800000e-01	
+10345	H31	SLES	1	27.8457	-12.9185	-27.2523	HAL2	10344	0	0	0	9.000000e-02	
+10346	H32	SLES	1	26.355	-12.7073	-28.3564	HAL2	10344	0	0	0	9.000000e-02	
+10347	C4	SLES	1	26.4954	-11.3803	-26.7177	CTL2	10344	10348	10349	10350	-1.800000e-01	
+10348	H41	SLES	1	27.2398	-10.8324	-26.0889	HAL2	10347	0	0	0	9.000000e-02	
+10349	H42	SLES	1	25.7992	-10.6298	-27.1604	HAL2	10347	0	0	0	9.000000e-02	
+10350	C5	SLES	1	25.7894	-12.5295	-25.9856	CTL2	10347	10351	10352	10353	-1.800000e-01	
+10351	H51	SLES	1	26.5369	-13.2871	-25.6291	HAL2	10350	0	0	0	9.000000e-02	
+10352	H52	SLES	1	25.1133	-13.0857	-26.6871	HAL2	10350	0	0	0	9.000000e-02	
+10353	C6	SLES	1	24.9723	-12.1764	-24.819	CTL2	10350	10354	10355	10356	-1.800000e-01	
+10354	H61	SLES	1	25.3717	-12.7822	-23.9609	HAL2	10353	0	0	0	9.000000e-02	
+10355	H62	SLES	1	23.944	-12.5801	-25.0218	HAL2	10353	0	0	0	9.000000e-02	
+10356	C7	SLES	1	24.9034	-10.6909	-24.4447	CTL2	10353	10357	10358	10359	-1.800000e-01	
+10357	H71	SLES	1	25.8864	-10.2506	-24.1538	HAL2	10356	0	0	0	9.000000e-02	
+10358	H72	SLES	1	24.4409	-10.0463	-25.2277	HAL2	10356	0	0	0	9.000000e-02	
+10359	C8	SLES	1	24.0112	-10.7893	-23.2607	CTL2	10356	10360	10361	10362	-1.800000e-01	
+10360	H81	SLES	1	24.5307	-11.4685	-22.5279	HAL2	10359	0	0	0	9.000000e-02	
+10361	H82	SLES	1	23.0545	-11.2605	-23.6254	HAL2	10359	0	0	0	9.000000e-02	
+10362	C9	SLES	1	23.6223	-9.56657	-22.5054	CTL2	10359	10363	10364	10365	-1.800000e-01	
+10363	H91	SLES	1	24.5267	-9.06385	-22.0954	HAL2	10362	0	0	0	9.000000e-02	
+10364	H92	SLES	1	23.0783	-8.85997	-23.1716	HAL2	10362	0	0	0	9.000000e-02	
+10365	C10	SLES	1	22.734	-10.1835	-21.427	CTL2	10362	10366	10367	10368	-1.800000e-01	
+10366	H10	SLES	1	23.3186	-10.9405	-20.8375	HAL2	10365	0	0	0	9.000000e-02	
+10367	H10	SLES	1	21.8811	-10.7376	-21.9057	HAL2	10365	0	0	0	9.000000e-02	
+10368	C11	SLES	1	22.149	-9.21062	-20.4555	CTL2	10365	10369	10370	10371	-1.800000e-01	
+10369	H11	SLES	1	22.9982	-8.67837	-19.9669	HAL2	10368	0	0	0	9.000000e-02	
+10370	H11	SLES	1	21.5523	-8.47389	-21.0417	HAL2	10368	0	0	0	9.000000e-02	
+10371	C12	SLES	1	21.2878	-9.96584	-19.4392	CTL3	10368	10372	10373	10374	-2.700000e-01	
+10372	H12	SLES	1	21.694	-9.82537	-18.4187	HAL3	10371	0	0	0	9.000000e-02	
+10373	H12	SLES	1	20.2375	-9.62004	-19.5006	HAL3	10371	0	0	0	9.000000e-02	
+10374	H12	SLES	1	21.2726	-11.0674	-19.6285	HAL3	10371	0	0	0	9.000000e-02	
+10375	NA	SLES	1	22.2983	1.64418	-46.1043	NA	0	0	0	0	1.000000e+00	
+10376	S	SLES	1	23.5118	-0.607557	-44.4822	SL	10377	10378	10379	10380	1.330000e+00	
+10377	OS1	SLES	1	22.5636	0.0495181	-43.5665	OSL	10376	10381	0	0	-2.800000e-01	
+10378	OS2	SLES	1	24.2159	0.637759	-44.6921	O2L	10376	0	0	0	-6.500000e-01	
+10379	OS3	SLES	1	22.4548	-0.880562	-45.4285	O2L	10376	0	0	0	-6.500000e-01	
+10380	OS4	SLES	1	24.1272	-1.67631	-43.7467	O2L	10376	0	0	0	-6.500000e-01	
+10381	C2	SLES	1	22.2651	-0.293442	-42.2725	CC32A	10377	10382	10383	10384	-1.100000e-01	
+10382	H2A	SLES	1	23.1805	-0.239842	-41.6258	HCA2	10381	0	0	0	9.000000e-02	
+10383	H2B	SLES	1	21.8255	-1.32482	-42.2223	HCA2	10381	0	0	0	9.000000e-02	
+10384	C1	SLES	1	21.2324	0.785828	-41.8824	CC32A	10381	10385	10386	10387	-1.000000e-02	
+10385	H1B	SLES	1	21.6739	1.81251	-41.968	HCA2	10384	0	0	0	9.000000e-02	
+10386	H1A	SLES	1	20.3297	0.728524	-42.539	HCA2	10384	0	0	0	9.000000e-02	
+10387	O1	SLES	1	20.6935	0.763312	-40.6006	OC30A	10384	10388	0	0	-3.400000e-01	
+10388	C2	SLES	1	21.1396	-0.242648	-39.7096	CC32A	10387	10389	10390	10391	-1.000000e-02	
+10389	H2A	SLES	1	22.2535	-0.164001	-39.5531	HCA2	10388	0	0	0	9.000000e-02	
+10390	H2B	SLES	1	20.9098	-1.26114	-40.1013	HCA2	10388	0	0	0	9.000000e-02	
+10391	C1	SLES	1	20.2883	0.478817	-38.6024	CC32A	10388	10392	10393	10394	-1.000000e-02	
+10392	H1B	SLES	1	21.1963	0.65649	-38.0111	HCA2	10391	0	0	0	9.000000e-02	
+10393	H1A	SLES	1	19.7139	-0.515444	-38.6643	HCA2	10391	0	0	0	9.000000e-02	
+10394	O1	SLES	1	19.3933	0.661847	-37.5359	OC30A	10391	10395	0	0	-3.400000e-01	
+10395	C1	SLES	1	19.6287	-0.0556061	-36.3327	CTL2	10394	10396	10397	10398	-1.800000e-01	
+10396	H11	SLES	1	20.6836	-0.0306716	-35.9406	HAL2	10395	0	0	0	9.000000e-02	
+10397	H12	SLES	1	19.3518	-1.13244	-36.4603	HAL2	10395	0	0	0	9.000000e-02	
+10398	C2	SLES	1	18.6631	0.688909	-35.4116	CTL2	10395	10399	10400	10401	-1.800000e-01	
+10399	H21	SLES	1	18.9555	1.75006	-35.2243	HAL2	10398	0	0	0	9.000000e-02	
+10400	H22	SLES	1	17.6056	0.661981	-35.7713	HAL2	10398	0	0	0	9.000000e-02	
+10401	C3	SLES	1	18.7584	-0.0705721	-34.1505	CTL2	10398	10402	10403	10404	-1.800000e-01	
+10402	H31	SLES	1	19.8404	-0.00200562	-33.8539	HAL2	10401	0	0	0	9.000000e-02	
+10403	H32	SLES	1	18.4569	-1.1202	-34.421	HAL2	10401	0	0	0	9.000000e-02	
+10404	C4	SLES	1	17.9529	0.312422	-32.9515	CTL2	10401	10405	10406	10407	-1.800000e-01	
+10405	H41	SLES	1	18.1959	1.34952	-32.6122	HAL2	10404	0	0	0	9.000000e-02	
+10406	H42	SLES	1	16.8591	0.266707	-33.1645	HAL2	10404	0	0	0	9.000000e-02	
+10407	C5	SLES	1	18.449	-0.785032	-32.0004	CTL2	10404	10408	10409	10410	-1.800000e-01	
+10408	H51	SLES	1	19.5643	-0.731426	-31.8853	HAL2	10407	0	0	0	9.000000e-02	
+10409	H52	SLES	1	18.2426	-1.8004	-32.4303	HAL2	10407	0	0	0	9.000000e-02	
+10410	C6	SLES	1	17.8945	-0.792326	-30.6418	CTL2	10407	10411	10412	10413	-1.800000e-01	
+10411	H61	SLES	1	18.7736	-0.739757	-29.9436	HAL2	10410	0	0	0	9.000000e-02	
+10412	H62	SLES	1	17.448	-1.81162	-30.4901	HAL2	10410	0	0	0	9.000000e-02	
+10413	C7	SLES	1	16.8717	0.29928	-30.3044	CTL2	10410	10414	10415	10416	-1.800000e-01	
+10414	H71	SLES	1	17.2803	1.33595	-30.3591	HAL2	10413	0	0	0	9.000000e-02	
+10415	H72	SLES	1	15.9385	0.250531	-30.9122	HAL2	10413	0	0	0	9.000000e-02	
+10416	C8	SLES	1	16.5912	-0.0712677	-28.8932	CTL2	10413	10417	10418	10419	-1.800000e-01	
+10417	H81	SLES	1	17.5766	-0.0213796	-28.3505	HAL2	10416	0	0	0	9.000000e-02	
+10418	H82	SLES	1	16.2066	-1.13052	-28.916	HAL2	10416	0	0	0	9.000000e-02	
+10419	C9	SLES	1	15.6201	0.716524	-28.085	CTL2	10416	10420	10421	10422	-1.800000e-01	
+10420	H91	SLES	1	15.9566	1.77424	-28.0033	HAL2	10419	0	0	0	9.000000e-02	
+10421	H92	SLES	1	14.6127	0.685989	-28.5576	HAL2	10419	0	0	0	9.000000e-02	
+10422	C10	SLES	1	15.6884	-0.0423176	-26.7614	CTL2	10419	10423	10424	10425	-1.800000e-01	
+10423	H10	SLES	1	16.7427	-0.0391775	-26.3732	HAL2	10422	0	0	0	9.000000e-02	
+10424	H10	SLES	1	15.4085	-1.11881	-26.9235	HAL2	10422	0	0	0	9.000000e-02	
+10425	C11	SLES	1	14.8085	0.492708	-25.6787	CTL2	10422	10426	10427	10428	-1.800000e-01	
+10426	H11	SLES	1	15.1035	1.55386	-25.5054	HAL2	10425	0	0	0	9.000000e-02	
+10427	H11	SLES	1	13.7612	0.468091	-26.0593	HAL2	10425	0	0	0	9.000000e-02	
+10428	C12	SLES	1	14.9802	-0.360704	-24.4189	CTL3	10425	10429	10430	10431	-2.700000e-01	
+10429	H12	SLES	1	15.3678	0.261463	-23.5889	HAL3	10428	0	0	0	9.000000e-02	
+10430	H12	SLES	1	14.0162	-0.832578	-24.1461	HAL3	10428	0	0	0	9.000000e-02	
+10431	H12	SLES	1	15.7127	-1.19245	-24.5641	HAL3	10428	0	0	0	9.000000e-02	
+10432	NA	SLES	1	17.1468	13.1925	-46.3827	NA	0	0	0	0	1.000000e+00	
+10433	S	SLES	1	19.3381	13.7984	-44.3813	SL	10434	10435	10436	10437	1.330000e+00	
+10434	OS1	SLES	1	18.2264	13.2659	-43.575	OSL	10433	10438	0	0	-2.800000e-01	
+10435	OS2	SLES	1	18.49	14.8418	-44.913	O2L	10433	0	0	0	-6.500000e-01	
+10436	OS3	SLES	1	19.3863	12.5878	-45.1684	O2L	10433	0	0	0	-6.500000e-01	
+10437	OS4	SLES	1	20.3987	14.1178	-43.4676	O2L	10433	0	0	0	-6.500000e-01	
+10438	C2	SLES	1	18.1916	13.0571	-42.2199	CC32A	10434	10439	10440	10441	-1.100000e-01	
+10439	H2A	SLES	1	18.3494	14.0195	-41.6652	HCA2	10438	0	0	0	9.000000e-02	
+10440	H2B	SLES	1	18.9684	12.3089	-41.9095	HCA2	10438	0	0	0	9.000000e-02	
+10441	C1	SLES	1	16.7617	12.5127	-42.0138	CC32A	10438	10442	10443	10444	-1.000000e-02	
+10442	H1B	SLES	1	15.9964	13.2559	-42.3577	HCA2	10441	0	0	0	9.000000e-02	
+10443	H1A	SLES	1	16.6137	11.5594	-42.5782	HCA2	10441	0	0	0	9.000000e-02	
+10444	O1	SLES	1	16.3499	12.1856	-40.7263	OC30A	10441	10445	0	0	-3.400000e-01	
+10445	C2	SLES	1	17.2634	12.3905	-39.6641	CC32A	10444	10446	10447	10448	-1.000000e-02	
+10446	H2A	SLES	1	17.5609	13.4765	-39.605	HCA2	10445	0	0	0	9.000000e-02	
+10447	H2B	SLES	1	18.1861	11.7793	-39.8003	HCA2	10445	0	0	0	9.000000e-02	
+10448	C1	SLES	1	16.0918	11.9972	-38.6927	CC32A	10445	10449	10450	10451	-1.000000e-02	
+10449	H1B	SLES	1	16.1437	12.9865	-38.2192	HCA2	10448	0	0	0	9.000000e-02	
+10450	H1A	SLES	1	16.8073	11.12	-38.4905	HCA2	10448	0	0	0	9.000000e-02	
+10451	O1	SLES	1	15.4047	11.3768	-37.6368	OC30A	10448	10452	0	0	-3.400000e-01	
+10452	C1	SLES	1	15.9205	11.5266	-36.3217	CTL2	10451	10453	10454	10455	-1.800000e-01	
+10453	H11	SLES	1	16.202	12.5733	-36.0174	HAL2	10452	0	0	0	9.000000e-02	
+10454	H12	SLES	1	16.8304	10.8896	-36.1848	HAL2	10452	0	0	0	9.000000e-02	
+10455	C2	SLES	1	14.7217	11.0081	-35.5287	CTL2	10452	10456	10457	10458	-1.800000e-01	
+10456	H21	SLES	1	13.8205	11.6629	-35.605	HAL2	10455	0	0	0	9.000000e-02	
+10457	H22	SLES	1	14.435	9.96308	-35.8008	HAL2	10455	0	0	0	9.000000e-02	
+10458	C3	SLES	1	15.215	11.0216	-34.1385	CTL2	10455	10459	10460	10461	-1.800000e-01	
+10459	H31	SLES	1	15.4841	12.0945	-33.9386	HAL2	10458	0	0	0	9.000000e-02	
+10460	H32	SLES	1	16.1178	10.3504	-34.1449	HAL2	10458	0	0	0	9.000000e-02	
+10461	C4	SLES	1	14.3523	10.5705	-33.0048	CTL2	10458	10462	10463	10464	-1.800000e-01	
+10462	H41	SLES	1	13.427	11.1928	-32.9246	HAL2	10461	0	0	0	9.000000e-02	
+10463	H42	SLES	1	14.0423	9.50623	-33.1276	HAL2	10461	0	0	0	9.000000e-02	
+10464	C5	SLES	1	15.3561	10.7998	-31.8669	CTL2	10461	10465	10466	10467	-1.800000e-01	
+10465	H51	SLES	1	15.6848	11.8729	-31.8423	HAL2	10464	0	0	0	9.000000e-02	
+10466	H52	SLES	1	16.2915	10.206	-32.0425	HAL2	10464	0	0	0	9.000000e-02	
+10467	C6	SLES	1	14.9105	10.4744	-30.5072	CTL2	10464	10468	10469	10470	-1.800000e-01	
+10468	H61	SLES	1	15.0466	11.41	-29.8997	HAL2	10467	0	0	0	9.000000e-02	
+10469	H62	SLES	1	15.6548	9.73834	-30.1003	HAL2	10467	0	0	0	9.000000e-02	
+10470	C7	SLES	1	13.4827	9.93585	-30.3557	CTL2	10467	10471	10472	10473	-1.800000e-01	
+10471	H71	SLES	1	12.6907	10.6562	-30.6697	HAL2	10470	0	0	0	9.000000e-02	
+10472	H72	SLES	1	13.3068	8.96388	-30.8725	HAL2	10470	0	0	0	9.000000e-02	
+10473	C8	SLES	1	13.4576	9.75113	-28.8817	CTL2	10470	10474	10475	10476	-1.800000e-01	
+10474	H81	SLES	1	13.6633	10.7628	-28.4319	HAL2	10473	0	0	0	9.000000e-02	
+10475	H82	SLES	1	14.2933	9.03454	-28.6397	HAL2	10473	0	0	0	9.000000e-02	
+10476	C9	SLES	1	12.2383	9.22592	-28.2077	CTL2	10473	10477	10478	10479	-1.800000e-01	
+10477	H91	SLES	1	11.3758	9.90561	-28.3889	HAL2	10476	0	0	0	9.000000e-02	
+10478	H92	SLES	1	11.9939	8.21022	-28.5922	HAL2	10476	0	0	0	9.000000e-02	
+10479	C10	SLES	1	12.7096	9.22337	-26.755	CTL2	10476	10480	10481	10482	-1.800000e-01	
+10480	H10	SLES	1	13.0116	10.2615	-26.4496	HAL2	10479	0	0	0	9.000000e-02	
+10481	H10	SLES	1	13.6246	8.57871	-26.6516	HAL2	10479	0	0	0	9.000000e-02	
+10482	C11	SLES	1	11.7029	8.73746	-25.7636	CTL2	10479	10483	10484	10485	-1.800000e-01	
+10483	H11	SLES	1	10.8053	9.39262	-25.8537	HAL2	10482	0	0	0	9.000000e-02	
+10484	H11	SLES	1	11.4217	7.69963	-26.0573	HAL2	10482	0	0	0	9.000000e-02	
+10485	C12	SLES	1	12.3097	8.79042	-24.3586	CTL3	10482	10486	10487	10488	-2.700000e-01	
+10486	H12	SLES	1	11.7242	9.47807	-23.718	HAL3	10485	0	0	0	9.000000e-02	
+10487	H12	SLES	1	12.3454	7.7732	-23.9222	HAL3	10485	0	0	0	9.000000e-02	
+10488	H12	SLES	1	13.36	9.17302	-24.3621	HAL3	10485	0	0	0	9.000000e-02	
+10489	NA	SLES	1	7.34024	20.3822	-46.3717	NA	0	0	0	0	1.000000e+00	
+10490	S	SLES	1	7.06922	22.6573	-44.3906	SL	10491	10492	10493	10494	1.330000e+00	
+10491	OS1	SLES	1	6.98382	21.4338	-43.5751	OSL	10490	10495	0	0	-2.800000e-01	
+10492	OS2	SLES	1	5.95445	22.2266	-45.2045	O2L	10490	0	0	0	-6.500000e-01	
+10493	OS3	SLES	1	8.37188	22.2734	-44.8836	O2L	10490	0	0	0	-6.500000e-01	
+10494	OS4	SLES	1	6.92715	23.7674	-43.491	O2L	10490	0	0	0	-6.500000e-01	
+10495	C2	SLES	1	6.84371	21.335	-42.2143	CC32A	10491	10496	10497	10498	-1.100000e-01	
+10496	H2A	SLES	1	5.89185	21.8235	-41.8762	HCA2	10495	0	0	0	9.000000e-02	
+10497	H2B	SLES	1	7.71736	21.8015	-41.6864	HCA2	10495	0	0	0	9.000000e-02	
+10498	C1	SLES	1	6.80113	19.8061	-42.0042	CC32A	10495	10499	10500	10501	-1.000000e-02	
+10499	H1B	SLES	1	5.94372	19.3486	-42.5627	HCA2	10498	0	0	0	9.000000e-02	
+10500	H1A	SLES	1	7.75027	19.33	-42.353	HCA2	10498	0	0	0	9.000000e-02	
+10501	O1	SLES	1	6.65541	19.3125	-40.7122	OC30A	10498	10502	0	0	-3.400000e-01	
+10502	C2	SLES	1	6.5323	20.2454	-39.6542	CC32A	10501	10503	10504	10505	-1.000000e-02	
+10503	H2A	SLES	1	5.63223	20.9055	-39.8144	HCA2	10502	0	0	0	9.000000e-02	
+10504	H2B	SLES	1	7.4362	20.8942	-39.5795	HCA2	10502	0	0	0	9.000000e-02	
+10505	C1	SLES	1	6.261	19.0155	-38.7137	CC32A	10502	10506	10507	10508	-1.000000e-02	
+10506	H1B	SLES	1	5.26757	19.4139	-38.4687	HCA2	10505	0	0	0	9.000000e-02	
+10507	H1A	SLES	1	7.2565	19.3787	-38.2672	HCA2	10505	0	0	0	9.000000e-02	
+10508	O1	SLES	1	6.34229	18.16	-37.6031	OC30A	10505	10509	0	0	-3.400000e-01	
+10509	C1	SLES	1	6.07378	18.7025	-36.318	CTL2	10508	10510	10511	10512	-1.800000e-01	
+10510	H11	SLES	1	5.14651	19.3351	-36.2324	HAL2	10509	0	0	0	9.000000e-02	
+10511	H12	SLES	1	6.93268	19.3317	-35.9731	HAL2	10509	0	0	0	9.000000e-02	
+10512	C2	SLES	1	5.94897	17.4022	-35.5252	CTL2	10509	10513	10514	10515	-1.800000e-01	
+10513	H21	SLES	1	5.06271	16.7878	-35.8145	HAL2	10512	0	0	0	9.000000e-02	
+10514	H22	SLES	1	6.86549	16.7655	-35.5804	HAL2	10512	0	0	0	9.000000e-02	
+10515	C3	SLES	1	5.77913	17.8762	-34.1386	CTL2	10512	10516	10517	10518	-1.800000e-01	
+10516	H31	SLES	1	4.84828	18.5058	-34.1613	HAL2	10515	0	0	0	9.000000e-02	
+10517	H32	SLES	1	6.70039	18.486	-33.9261	HAL2	10515	0	0	0	9.000000e-02	
+10518	C4	SLES	1	5.62802	16.9161	-33.0036	CTL2	10515	10519	10520	10521	-1.800000e-01	
+10519	H41	SLES	1	4.72633	16.2685	-33.1354	HAL2	10518	0	0	0	9.000000e-02	
+10520	H42	SLES	1	6.51907	16.2517	-32.9112	HAL2	10518	0	0	0	9.000000e-02	
+10521	C5	SLES	1	5.49586	17.9425	-31.8705	CTL2	10518	10522	10523	10524	-1.800000e-01	
+10522	H51	SLES	1	4.62638	18.627	-32.059	HAL2	10521	0	0	0	9.000000e-02	
+10523	H52	SLES	1	6.39754	18.6091	-31.8369	HAL2	10521	0	0	0	9.000000e-02	
+10524	C6	SLES	1	5.3202	17.4182	-30.5112	CTL2	10521	10525	10526	10527	-1.800000e-01	
+10525	H61	SLES	1	4.37297	17.8772	-30.1176	HAL2	10524	0	0	0	9.000000e-02	
+10526	H62	SLES	1	6.14908	17.8591	-29.8948	HAL2	10524	0	0	0	9.000000e-02	
+10527	C7	SLES	1	5.28581	15.8931	-30.3554	CTL2	10524	10528	10529	10530	-1.800000e-01	
+10528	H71	SLES	1	4.43308	15.4027	-30.8817	HAL2	10527	0	0	0	9.000000e-02	
+10529	H72	SLES	1	6.23121	15.3845	-30.656	HAL2	10527	0	0	0	9.000000e-02	
+10530	C8	SLES	1	5.09918	15.8126	-28.8836	CTL2	10527	10531	10532	10533	-1.800000e-01	
+10531	H81	SLES	1	4.14357	16.3626	-28.6547	HAL2	10530	0	0	0	9.000000e-02	
+10532	H82	SLES	1	5.98035	16.3448	-28.4247	HAL2	10530	0	0	0	9.000000e-02	
+10533	C9	SLES	1	5.00139	14.4901	-28.2067	CTL2	10530	10534	10535	10536	-1.800000e-01	
+10534	H91	SLES	1	4.13033	13.92	-28.6004	HAL2	10533	0	0	0	9.000000e-02	
+10535	H92	SLES	1	5.93208	13.9027	-28.3742	HAL2	10533	0	0	0	9.000000e-02	
+10536	C10	SLES	1	4.82396	14.9382	-26.7575	CTL2	10533	10537	10538	10539	-1.800000e-01	
+10537	H10	SLES	1	3.91113	15.587	-26.6673	HAL2	10536	0	0	0	9.000000e-02	
+10538	H10	SLES	1	5.69938	15.5693	-26.443	HAL2	10536	0	0	0	9.000000e-02	
+10539	C11	SLES	1	4.68865	13.8303	-25.7641	CTL2	10536	10540	10541	10542	-1.800000e-01	
+10540	H11	SLES	1	3.80652	13.2192	-26.0667	HAL2	10539	0	0	0	9.000000e-02	
+10541	H11	SLES	1	5.60553	13.2011	-25.8414	HAL2	10539	0	0	0	9.000000e-02	
+10542	C12	SLES	1	4.51832	14.4245	-24.3631	CTL3	10539	10543	10544	10545	-2.700000e-01	
+10543	H12	SLES	1	3.54187	14.1209	-23.9383	HAL3	10542	0	0	0	9.000000e-02	
+10544	H12	SLES	1	5.3535	14.1032	-23.7107	HAL3	10542	0	0	0	9.000000e-02	
+10545	H12	SLES	1	4.53056	15.5422	-24.3699	HAL3	10542	0	0	0	9.000000e-02	
+10546	NA	SLES	1	-5.29642	21.7979	-46.0756	NA	0	0	0	0	1.000000e+00	
+10547	S	SLES	1	-7.86915	22.1032	-44.5065	SL	10548	10549	10550	10551	1.330000e+00	
+10548	OS1	SLES	1	-6.92561	21.4741	-43.5667	OSL	10547	10552	0	0	-2.800000e-01	
+10549	OS2	SLES	1	-7.68527	21.0277	-45.4553	O2L	10547	0	0	0	-6.500000e-01	
+10550	OS3	SLES	1	-6.98632	23.2331	-44.6828	O2L	10547	0	0	0	-6.500000e-01	
+10551	OS4	SLES	1	-9.1148	22.2521	-43.8079	O2L	10547	0	0	0	-6.500000e-01	
+10552	C2	SLES	1	-7.14379	21.1272	-42.2578	CC32A	10548	10553	10554	10555	-1.100000e-01	
+10553	H2A	SLES	1	-7.97659	20.3795	-42.1782	HCA2	10552	0	0	0	9.000000e-02	
+10554	H2B	SLES	1	-7.38568	22.0313	-41.6384	HCA2	10552	0	0	0	9.000000e-02	
+10555	C1	SLES	1	-5.78719	20.5084	-41.8573	CC32A	10552	10556	10557	10558	-1.000000e-02	
+10556	H1B	SLES	1	-5.54226	19.6267	-42.5045	HCA2	10555	0	0	0	9.000000e-02	
+10557	H1A	SLES	1	-4.96462	21.2595	-41.9494	HCA2	10555	0	0	0	9.000000e-02	
+10558	O1	SLES	1	-5.6295	20.0231	-40.5636	OC30A	10555	10559	0	0	-3.400000e-01	
+10559	C2	SLES	1	-6.73586	20.1044	-39.6837	CC32A	10558	10560	10561	10562	-1.000000e-02	
+10560	H2A	SLES	1	-7.61364	19.5331	-40.1014	HCA2	10559	0	0	0	9.000000e-02	
+10561	H2B	SLES	1	-7.0485	21.1628	-39.5233	HCA2	10559	0	0	0	9.000000e-02	
+10562	C1	SLES	1	-5.87234	19.2847	-38.6574	CC32A	10559	10563	10564	10565	-1.000000e-02	
+10563	H1B	SLES	1	-6.61782	18.4786	-38.6643	HCA2	10562	0	0	0	9.000000e-02	
+10564	H1A	SLES	1	-5.96271	20.2749	-38.0797	HCA2	10562	0	0	0	9.000000e-02	
+10565	O1	SLES	1	-5.27003	18.9027	-37.4478	OC30A	10562	10566	0	0	-3.400000e-01	
+10566	C1	SLES	1	-6.10824	18.6787	-36.323	CTL2	10565	10567	10568	10569	-1.800000e-01	
+10567	H11	SLES	1	-7.01712	18.0394	-36.5034	HAL2	10566	0	0	0	9.000000e-02	
+10568	H12	SLES	1	-6.46988	19.6523	-35.9061	HAL2	10566	0	0	0	9.000000e-02	
+10569	C2	SLES	1	-5.10248	17.9885	-35.4026	CTL2	10566	10570	10571	10572	-1.800000e-01	
+10570	H21	SLES	1	-4.7743	16.9875	-35.7727	HAL2	10569	0	0	0	9.000000e-02	
+10571	H22	SLES	1	-4.1993	18.6123	-35.1941	HAL2	10569	0	0	0	9.000000e-02	
+10572	C3	SLES	1	-5.86423	17.8172	-34.151	CTL2	10569	10573	10574	10575	-1.800000e-01	
+10573	H31	SLES	1	-6.75065	17.1881	-34.4369	HAL2	10572	0	0	0	9.000000e-02	
+10574	H32	SLES	1	-6.16173	18.8591	-33.848	HAL2	10572	0	0	0	9.000000e-02	
+10575	C4	SLES	1	-5.24734	17.1797	-32.9484	CTL2	10572	10576	10577	10578	-1.800000e-01	
+10576	H41	SLES	1	-4.9241	16.1315	-33.164	HAL2	10575	0	0	0	9.000000e-02	
+10577	H42	SLES	1	-4.35553	17.7503	-32.5977	HAL2	10575	0	0	0	9.000000e-02	
+10578	C5	SLES	1	-6.45761	17.2764	-32.0098	CTL2	10575	10579	10580	10581	-1.800000e-01	
+10579	H51	SLES	1	-7.34226	16.7458	-32.4524	HAL2	10578	0	0	0	9.000000e-02	
+10580	H52	SLES	1	-6.77939	18.3446	-31.8923	HAL2	10578	0	0	0	9.000000e-02	
+10581	C6	SLES	1	-6.29447	16.7434	-30.6524	CTL2	10578	10582	10583	10584	-1.800000e-01	
+10582	H61	SLES	1	-7.10926	15.9819	-30.514	HAL2	10581	0	0	0	9.000000e-02	
+10583	H62	SLES	1	-6.54468	17.5851	-29.9521	HAL2	10581	0	0	0	9.000000e-02	
+10584	C7	SLES	1	-4.92815	16.1408	-30.3036	CTL2	10581	10585	10586	10587	-1.800000e-01	
+10585	H71	SLES	1	-4.65751	15.2472	-30.9142	HAL2	10584	0	0	0	9.000000e-02	
+10586	H72	SLES	1	-4.08621	16.8703	-30.3452	HAL2	10584	0	0	0	9.000000e-02	
+10587	C8	SLES	1	-5.20005	15.7427	-28.8982	CTL2	10584	10588	10589	10590	-1.800000e-01	
+10588	H81	SLES	1	-6.06984	15.0283	-28.9337	HAL2	10587	0	0	0	9.000000e-02	
+10589	H82	SLES	1	-5.48689	16.6866	-28.3532	HAL2	10587	0	0	0	9.000000e-02	
+10590	C9	SLES	1	-4.1425	15.085	-28.0823	CTL2	10587	10591	10592	10593	-1.800000e-01	
+10591	H91	SLES	1	-3.83006	14.128	-28.5569	HAL2	10590	0	0	0	9.000000e-02	
+10592	H92	SLES	1	-3.25842	15.7547	-27.9869	HAL2	10590	0	0	0	9.000000e-02	
+10593	C10	SLES	1	-4.89499	14.889	-26.7678	CTL2	10590	10594	10595	10596	-1.800000e-01	
+10594	H10	SLES	1	-5.81488	14.2683	-26.9431	HAL2	10593	0	0	0	9.000000e-02	
+10595	H10	SLES	1	-5.247	15.8826	-26.3775	HAL2	10593	0	0	0	9.000000e-02	
+10596	C11	SLES	1	-4.10907	14.2317	-25.6802	CTL2	10593	10597	10598	10599	-1.800000e-01	
+10597	H11	SLES	1	-3.78006	13.2376	-26.0628	HAL2	10596	0	0	0	9.000000e-02	
+10598	H11	SLES	1	-3.2084	14.8615	-25.4941	HAL2	10596	0	0	0	9.000000e-02	
+10599	C12	SLES	1	-4.98473	14.1014	-24.4307	CTL3	10596	10600	10601	10602	-2.700000e-01	
+10600	H12	SLES	1	-5.11134	13.0338	-24.1657	HAL3	10599	0	0	0	9.000000e-02	
+10601	H12	SLES	1	-4.53629	14.6693	-23.5923	HAL3	10599	0	0	0	9.000000e-02	
+10602	H12	SLES	1	-6.01107	14.5167	-24.5843	HAL3	10599	0	0	0	9.000000e-02	
+10603	NA	SLES	1	-17.7957	15.4831	-45.6075	NA	0	0	0	0	1.000000e+00	
+10604	S	SLES	1	-19.0841	12.9018	-44.6847	SL	10605	10606	10607	10608	1.330000e+00	
+10605	OS1	SLES	1	-18.2449	13.3311	-43.553	OSL	10604	10609	0	0	-2.800000e-01	
+10606	OS2	SLES	1	-17.9404	12.902	-45.5694	O2L	10604	0	0	0	-6.500000e-01	
+10607	OS3	SLES	1	-19.8262	14.1407	-44.6429	O2L	10604	0	0	0	-6.500000e-01	
+10608	OS4	SLES	1	-19.7041	11.666	-44.2973	O2L	10604	0	0	0	-6.500000e-01	
+10609	C2	SLES	1	-18.0963	12.7208	-42.3337	CC32A	10605	10610	10611	10612	-1.100000e-01	
+10610	H2A	SLES	1	-17.6874	11.6831	-42.4559	HCA2	10609	0	0	0	9.000000e-02	
+10611	H2B	SLES	1	-19.0737	12.6807	-41.7837	HCA2	10609	0	0	0	9.000000e-02	
+10612	C1	SLES	1	-17.0836	13.649	-41.6292	CC32A	10609	10613	10614	10615	-1.000000e-02	
+10613	H1B	SLES	1	-16.1239	13.7059	-42.2055	HCA2	10612	0	0	0	9.000000e-02	
+10614	H1A	SLES	1	-17.4982	14.6814	-41.5217	HCA2	10612	0	0	0	9.000000e-02	
+10615	O1	SLES	1	-16.6756	13.3354	-40.3372	OC30A	10612	10616	0	0	-3.400000e-01	
+10616	C2	SLES	1	-17.1987	12.1624	-39.7413	CC32A	10615	10617	10618	10619	-1.000000e-02	
+10617	H2A	SLES	1	-16.9318	11.2559	-40.3565	HCA2	10616	0	0	0	9.000000e-02	
+10618	H2B	SLES	1	-18.3092	12.2138	-39.6532	HCA2	10616	0	0	0	9.000000e-02	
+10619	C1	SLES	1	-16.2152	12.4328	-38.5453	CC32A	10616	10620	10621	10622	-1.000000e-02	
+10620	H1B	SLES	1	-15.715	11.4732	-38.7313	HCA2	10619	0	0	0	9.000000e-02	
+10621	H1A	SLES	1	-17.2181	12.57	-37.9998	HCA2	10619	0	0	0	9.000000e-02	
+10622	O1	SLES	1	-15.7452	12.5786	-37.2301	OC30A	10619	10623	0	0	-3.400000e-01	
+10623	C1	SLES	1	-15.9096	11.488	-36.3348	CTL2	10622	10624	10625	10626	-1.800000e-01	
+10624	H11	SLES	1	-15.6081	10.4768	-36.7269	HAL2	10623	0	0	0	9.000000e-02	
+10625	H12	SLES	1	-16.9774	11.4083	-36.0093	HAL2	10623	0	0	0	9.000000e-02	
+10626	C2	SLES	1	-14.9905	11.9568	-35.2076	CTL2	10623	10627	10628	10629	-1.800000e-01	
+10627	H21	SLES	1	-13.9121	11.9862	-35.4956	HAL2	10626	0	0	0	9.000000e-02	
+10628	H22	SLES	1	-15.2816	12.9512	-34.7896	HAL2	10626	0	0	0	9.000000e-02	
+10629	C3	SLES	1	-15.1879	10.9262	-34.1707	CTL2	10626	10630	10631	10632	-1.800000e-01	
+10630	H31	SLES	1	-14.88	9.96236	-34.6601	HAL2	10629	0	0	0	9.000000e-02	
+10631	H32	SLES	1	-16.2889	10.9541	-33.9406	HAL2	10629	0	0	0	9.000000e-02	
+10632	C4	SLES	1	-14.4731	10.9972	-32.8604	CTL2	10629	10633	10634	10635	-1.800000e-01	
+10633	H41	SLES	1	-13.3642	10.9712	-32.9996	HAL2	10632	0	0	0	9.000000e-02	
+10634	H42	SLES	1	-14.7293	11.931	-32.3071	HAL2	10632	0	0	0	9.000000e-02	
+10635	C5	SLES	1	-15.0507	9.72196	-32.2316	CTL2	10632	10636	10637	10638	-1.800000e-01	
+10636	H51	SLES	1	-14.8224	8.82904	-32.8724	HAL2	10635	0	0	0	9.000000e-02	
+10637	H52	SLES	1	-16.1702	9.77804	-32.1873	HAL2	10635	0	0	0	9.000000e-02	
+10638	C6	SLES	1	-14.6011	9.38243	-30.8767	CTL2	10635	10639	10640	10641	-1.800000e-01	
+10639	H61	SLES	1	-14.1777	8.34325	-30.9376	HAL2	10638	0	0	0	9.000000e-02	
+10640	H62	SLES	1	-15.5292	9.29496	-30.2504	HAL2	10638	0	0	0	9.000000e-02	
+10641	C7	SLES	1	-13.5962	10.3367	-30.2201	CTL2	10638	10642	10643	10644	-1.800000e-01	
+10642	H71	SLES	1	-12.6195	10.4047	-30.7548	HAL2	10641	0	0	0	9.000000e-02	
+10643	H72	SLES	1	-13.9879	11.3679	-30.059	HAL2	10641	0	0	0	9.000000e-02	
+10644	C8	SLES	1	-13.4256	9.63808	-28.92	CTL2	10641	10645	10646	10647	-1.800000e-01	
+10645	H81	SLES	1	-13.0516	8.60393	-29.1625	HAL2	10644	0	0	0	9.000000e-02	
+10646	H82	SLES	1	-14.4499	9.58758	-28.4525	HAL2	10644	0	0	0	9.000000e-02	
+10647	C9	SLES	1	-12.511	10.1885	-27.882	CTL2	10644	10648	10649	10650	-1.800000e-01	
+10648	H91	SLES	1	-11.4711	10.2421	-28.2751	HAL2	10647	0	0	0	9.000000e-02	
+10649	H92	SLES	1	-12.8429	11.2067	-27.5782	HAL2	10647	0	0	0	9.000000e-02	
+10650	C10	SLES	1	-12.6871	9.14377	-26.782	CTL2	10647	10651	10652	10653	-1.800000e-01	
+10651	H10	SLES	1	-12.4071	8.1279	-27.1717	HAL2	10650	0	0	0	9.000000e-02	
+10652	H10	SLES	1	-13.7682	9.08572	-26.48	HAL2	10650	0	0	0	9.000000e-02	
+10653	C11	SLES	1	-11.887	9.38703	-25.5437	CTL2	10650	10654	10655	10656	-1.800000e-01	
+10654	H11	SLES	1	-10.8137	9.42227	-25.8437	HAL2	10653	0	0	0	9.000000e-02	
+10655	H11	SLES	1	-12.1828	10.3862	-25.1481	HAL2	10653	0	0	0	9.000000e-02	
+10656	C12	SLES	1	-12.1617	8.26769	-24.5355	CTL3	10653	10657	10658	10659	-2.700000e-01	
+10657	H12	SLES	1	-11.2259	7.71906	-24.3133	HAL3	10656	0	0	0	9.000000e-02	
+10658	H12	SLES	1	-12.6049	8.68909	-23.6123	HAL3	10656	0	0	0	9.000000e-02	
+10659	H12	SLES	1	-12.8899	7.51373	-24.9236	HAL3	10656	0	0	0	9.000000e-02	
+10660	NA	SLES	1	-24.6115	1.64418	-45.1462	NA	0	0	0	0	1.000000e+00	
+10661	S	SLES	1	-22.6065	-0.607557	-44.8572	SL	10662	10663	10664	10665	1.330000e+00	
+10662	OS1	SLES	1	-22.6295	0.0495181	-43.5392	OSL	10661	10666	0	0	-2.800000e-01	
+10663	OS2	SLES	1	-22.257	0.637759	-45.5035	O2L	10661	0	0	0	-6.500000e-01	
+10664	OS3	SLES	1	-24.023	-0.880562	-44.7789	O2L	10661	0	0	0	-6.500000e-01	
+10665	OS4	SLES	1	-21.6512	-1.67631	-44.7723	O2L	10661	0	0	0	-6.500000e-01	
+10666	C2	SLES	1	-21.9255	-0.293442	-42.4132	CC32A	10662	10667	10668	10669	-1.100000e-01	
+10667	H2A	SLES	1	-20.821	-0.239842	-42.6032	HCA2	10666	0	0	0	9.000000e-02	
+10668	H2B	SLES	1	-22.2009	-1.32482	-42.0668	HCA2	10666	0	0	0	9.000000e-02	
+10669	C1	SLES	1	-22.38	0.785828	-41.4071	CC32A	10666	10670	10671	10672	-1.000000e-02	
+10670	H1B	SLES	1	-22.1283	1.81251	-41.7798	HCA2	10669	0	0	0	9.000000e-02	
+10671	H1A	SLES	1	-23.4825	0.728524	-41.2331	HCA2	10669	0	0	0	9.000000e-02	
+10672	O1	SLES	1	-21.8546	0.763312	-40.1196	OC30A	10669	10673	0	0	-3.400000e-01	
+10673	C2	SLES	1	-20.9092	-0.242648	-39.805	CC32A	10672	10674	10675	10676	-1.000000e-02	
+10674	H2A	SLES	1	-20.0109	-0.164001	-40.4821	HCA2	10673	0	0	0	9.000000e-02	
+10675	H2B	SLES	1	-21.3486	-1.26114	-39.9195	HCA2	10673	0	0	0	9.000000e-02	
+10676	C1	SLES	1	-20.7282	0.478817	-38.4202	CC32A	10673	10677	10678	10679	-1.000000e-02	
+10677	H1B	SLES	1	-19.668	0.65649	-38.6441	HCA2	10676	0	0	0	9.000000e-02	
+10678	H1A	SLES	1	-21.1782	-0.515444	-38.0578	HCA2	10676	0	0	0	9.000000e-02	
+10679	O1	SLES	1	-20.6069	0.661847	-37.0332	OC30A	10676	10680	0	0	-3.400000e-01	
+10680	C1	SLES	1	-19.5897	-0.0556061	-36.3488	CTL2	10679	10681	10682	10683	-1.800000e-01	
+10681	H11	SLES	1	-18.5665	-0.0306716	-36.8175	HAL2	10680	0	0	0	9.000000e-02	
+10682	H12	SLES	1	-19.8756	-1.13244	-36.2433	HAL2	10680	0	0	0	9.000000e-02	
+10683	C2	SLES	1	-19.6212	0.688909	-35.0148	CTL2	10680	10684	10685	10686	-1.800000e-01	
+10684	H21	SLES	1	-19.2819	1.75006	-35.0891	HAL2	10683	0	0	0	9.000000e-02	
+10685	H22	SLES	1	-20.6232	0.661981	-34.5214	HAL2	10683	0	0	0	9.000000e-02	
+10686	C3	SLES	1	-18.6621	-0.0705721	-34.1904	CTL2	10683	10687	10688	10689	-1.800000e-01	
+10687	H31	SLES	1	-17.6872	-0.00200562	-34.7457	HAL2	10686	0	0	0	9.000000e-02	
+10688	H32	SLES	1	-19.0665	-1.1202	-34.1685	HAL2	10686	0	0	0	9.000000e-02	
+10689	C4	SLES	1	-18.3838	0.312422	-32.7731	CTL2	10686	10690	10691	10692	-1.800000e-01	
+10690	H41	SLES	1	-17.972	1.34952	-32.7049	HAL2	10689	0	0	0	9.000000e-02	
+10691	H42	SLES	1	-19.3078	0.266707	-32.1502	HAL2	10689	0	0	0	9.000000e-02	
+10692	C5	SLES	1	-17.3605	-0.785032	-32.4513	CTL2	10689	10693	10694	10695	-1.800000e-01	
+10693	H51	SLES	1	-16.4904	-0.731426	-33.1585	HAL2	10692	0	0	0	9.000000e-02	
+10694	H52	SLES	1	-17.8104	-1.8004	-32.6094	HAL2	10692	0	0	0	9.000000e-02	
+10695	C6	SLES	1	-16.7919	-0.792326	-31.0985	CTL2	10692	10696	10697	10698	-1.800000e-01	
+10696	H61	SLES	1	-15.6766	-0.739757	-31.2264	HAL2	10695	0	0	0	9.000000e-02	
+10697	H62	SLES	1	-17.0003	-1.81162	-30.6756	HAL2	10695	0	0	0	9.000000e-02	
+10698	C7	SLES	1	-17.2765	0.29928	-30.1368	CTL2	10695	10699	10700	10701	-1.800000e-01	
+10699	H71	SLES	1	-17.0263	1.33595	-30.4643	HAL2	10698	0	0	0	9.000000e-02	
+10700	H72	SLES	1	-18.3662	0.250531	-29.9066	HAL2	10698	0	0	0	9.000000e-02	
+10701	C8	SLES	1	-16.477	-0.0712677	-28.9405	CTL2	10698	10702	10703	10704	-1.800000e-01	
+10702	H81	SLES	1	-15.3964	-0.0213796	-29.2535	HAL2	10701	0	0	0	9.000000e-02	
+10703	H82	SLES	1	-16.7651	-1.13052	-28.6847	HAL2	10701	0	0	0	9.000000e-02	
+10704	C9	SLES	1	-16.5922	0.716524	-27.6824	CTL2	10701	10705	10706	10707	-1.800000e-01	
+10705	H91	SLES	1	-16.2965	1.77424	-27.8625	HAL2	10704	0	0	0	9.000000e-02	
+10706	H92	SLES	1	-17.6387	0.685989	-27.3042	HAL2	10704	0	0	0	9.000000e-02	
+10707	C10	SLES	1	-15.608	-0.0423176	-26.7947	CTL2	10704	10708	10709	10710	-1.800000e-01	
+10708	H10	SLES	1	-14.588	-0.0391775	-27.2657	HAL2	10707	0	0	0	9.000000e-02	
+10709	H10	SLES	1	-15.9205	-1.11881	-26.7114	HAL2	10707	0	0	0	9.000000e-02	
+10710	C11	SLES	1	-15.4645	0.492708	-25.407	CTL2	10707	10711	10712	10713	-1.800000e-01	
+10711	H11	SLES	1	-15.1334	1.55386	-25.493	HAL2	10710	0	0	0	9.000000e-02	
+10712	H11	SLES	1	-16.4743	0.468091	-24.9355	HAL2	10710	0	0	0	9.000000e-02	
+10713	C12	SLES	1	-14.4523	-0.360704	-24.6375	CTL3	10710	10714	10715	10716	-2.700000e-01	
+10714	H12	SLES	1	-13.5914	0.261463	-24.3247	HAL3	10713	0	0	0	9.000000e-02	
+10715	H12	SLES	1	-14.9411	-0.832578	-23.7629	HAL3	10713	0	0	0	9.000000e-02	
+10716	H12	SLES	1	-14.037	-1.19245	-25.2581	HAL3	10713	0	0	0	9.000000e-02	
+10717	NA	SLES	1	-20.8041	-14.3805	-44.8678	NA	0	0	0	0	1.000000e+00	
+10718	S	SLES	1	-17.9724	-13.3093	-44.958	SL	10719	10720	10721	10722	1.330000e+00	
+10719	OS1	SLES	1	-18.3355	-13.2979	-43.5307	OSL	10718	10723	0	0	-2.800000e-01	
+10720	OS2	SLES	1	-19.1074	-12.4743	-45.2825	O2L	10718	0	0	0	-6.500000e-01	
+10721	OS3	SLES	1	-18.2151	-14.7312	-45.039	O2L	10718	0	0	0	-6.500000e-01	
+10722	OS4	SLES	1	-16.6369	-12.7901	-45.0514	O2L	10718	0	0	0	-6.500000e-01	
+10723	C2	SLES	1	-17.5594	-12.9175	-42.4658	CC32A	10719	10724	10725	10726	-1.100000e-01	
+10724	H2A	SLES	1	-17.2486	-11.8439	-42.5638	HCA2	10723	0	0	0	9.000000e-02	
+10725	H2B	SLES	1	-16.6497	-13.5691	-42.3797	HCA2	10723	0	0	0	9.000000e-02	
+10726	C1	SLES	1	-18.5215	-13.122	-41.2757	CC32A	10723	10727	10728	10729	-1.000000e-02	
+10727	H1B	SLES	1	-19.4403	-12.4903	-41.3901	HCA2	10726	0	0	0	9.000000e-02	
+10728	H1A	SLES	1	-18.8312	-14.1928	-41.1939	HCA2	10726	0	0	0	9.000000e-02	
+10729	O1	SLES	1	-18.0723	-12.8235	-39.9938	OC30A	10726	10730	0	0	-3.400000e-01	
+10730	C2	SLES	1	-16.7547	-12.3251	-39.8505	CC32A	10729	10731	10732	10733	-1.000000e-02	
+10731	H2A	SLES	1	-16.6317	-11.3658	-40.4302	HCA2	10730	0	0	0	9.000000e-02	
+10732	H2B	SLES	1	-16.0017	-13.0596	-40.2206	HCA2	10730	0	0	0	9.000000e-02	
+10733	C1	SLES	1	-17.0913	-12.1117	-38.3299	CC32A	10730	10734	10735	10736	-1.000000e-02	
+10734	H1B	SLES	1	-16.9162	-11.0329	-38.436	HCA2	10733	0	0	0	9.000000e-02	
+10735	H1A	SLES	1	-16.275	-12.9157	-38.2316	HCA2	10733	0	0	0	9.000000e-02	
+10736	O1	SLES	1	-16.9562	-12.1347	-36.9323	OC30A	10733	10737	0	0	-3.400000e-01	
+10737	C1	SLES	1	-15.8078	-11.5253	-36.3598	CTL2	10736	10738	10739	10740	-1.800000e-01	
+10738	H11	SLES	1	-15.5519	-10.4973	-36.7407	HAL2	10737	0	0	0	9.000000e-02	
+10739	H12	SLES	1	-14.9053	-12.1677	-36.5187	HAL2	10737	0	0	0	9.000000e-02	
+10740	C2	SLES	1	-16.251	-11.4948	-34.8977	CTL2	10737	10741	10742	10743	-1.800000e-01	
+10741	H21	SLES	1	-17.1142	-10.8125	-34.7083	HAL2	10740	0	0	0	9.000000e-02	
+10742	H22	SLES	1	-16.4928	-12.5073	-34.4918	HAL2	10740	0	0	0	9.000000e-02	
+10743	C3	SLES	1	-15.0588	-10.9736	-34.2025	CTL2	10740	10744	10745	10746	-1.800000e-01	
+10744	H31	SLES	1	-14.8764	-9.9637	-34.661	HAL2	10743	0	0	0	9.000000e-02	
+10745	H32	SLES	1	-14.2392	-11.7053	-34.4446	HAL2	10743	0	0	0	9.000000e-02	
+10746	C4	SLES	1	-15.0448	-10.7877	-32.7198	CTL2	10743	10747	10748	10749	-1.800000e-01	
+10747	H41	SLES	1	-15.8335	-10.0661	-32.3925	HAL2	10746	0	0	0	9.000000e-02	
+10748	H42	SLES	1	-15.2173	-11.7522	-32.1871	HAL2	10746	0	0	0	9.000000e-02	
+10749	C5	SLES	1	-13.6143	-10.2484	-32.5848	CTL2	10746	10750	10751	10752	-1.800000e-01	
+10750	H51	SLES	1	-13.4841	-9.31956	-33.2015	HAL2	10749	0	0	0	9.000000e-02	
+10751	H52	SLES	1	-12.876	-10.9854	-32.9972	HAL2	10749	0	0	0	9.000000e-02	
+10752	C6	SLES	1	-13.1514	-9.91379	-31.2332	CTL2	10749	10753	10754	10755	-1.800000e-01	
+10753	H61	SLES	1	-12.8242	-8.83935	-31.2703	HAL2	10752	0	0	0	9.000000e-02	
+10754	H62	SLES	1	-12.2145	-10.5099	-31.0654	HAL2	10752	0	0	0	9.000000e-02	
+10755	C7	SLES	1	-14.1438	-10.136	-30.0855	CTL2	10752	10756	10757	10758	-1.800000e-01	
+10756	H71	SLES	1	-15.0639	-9.50872	-30.1538	HAL2	10755	0	0	0	9.000000e-02	
+10757	H72	SLES	1	-14.4463	-11.1999	-29.9463	HAL2	10755	0	0	0	9.000000e-02	
+10758	C8	SLES	1	-13.2952	-9.68588	-28.952	CTL2	10755	10759	10760	10761	-1.800000e-01	
+10759	H81	SLES	1	-13.0125	-8.61827	-29.1721	HAL2	10758	0	0	0	9.000000e-02	
+10760	H82	SLES	1	-12.3814	-10.3457	-28.9611	HAL2	10758	0	0	0	9.000000e-02	
+10761	C9	SLES	1	-13.822	-9.708	-27.5597	CTL2	10758	10762	10763	10764	-1.800000e-01	
+10762	H91	SLES	1	-14.7175	-9.05228	-27.4769	HAL2	10761	0	0	0	9.000000e-02	
+10763	H92	SLES	1	-14.098	-10.7467	-27.2696	HAL2	10761	0	0	0	9.000000e-02	
+10764	C10	SLES	1	-12.6096	-9.17215	-26.801	CTL2	10761	10765	10766	10767	-1.800000e-01	
+10765	H10	SLES	1	-12.3354	-8.15417	-27.1893	HAL2	10764	0	0	0	9.000000e-02	
+10766	H10	SLES	1	-11.7211	-9.83603	-26.9833	HAL2	10764	0	0	0	9.000000e-02	
+10767	C11	SLES	1	-12.7885	-9.0566	-25.3221	CTL2	10764	10768	10769	10770	-1.800000e-01	
+10768	H11	SLES	1	-13.6569	-8.38021	-25.1447	HAL2	10767	0	0	0	9.000000e-02	
+10769	H11	SLES	1	-13.0393	-10.0723	-24.9375	HAL2	10767	0	0	0	9.000000e-02	
+10770	C12	SLES	1	-11.5017	-8.50959	-24.6978	CTL3	10767	10771	10772	10773	-2.700000e-01	
+10771	H12	SLES	1	-11.7043	-7.54371	-24.1956	HAL3	10770	0	0	0	9.000000e-02	
+10772	H12	SLES	1	-11.0815	-9.24745	-23.9868	HAL3	10770	0	0	0	9.000000e-02	
+10773	H12	SLES	1	-10.708	-8.31343	-25.4601	HAL3	10770	0	0	0	9.000000e-02	
+10774	NA	SLES	1	-7.15571	-24.2318	-44.8788	NA	0	0	0	0	1.000000e+00	
+10775	S	SLES	1	-7.18211	-21.2038	-44.9487	SL	10776	10777	10778	10779	1.330000e+00	
+10776	OS1	SLES	1	-6.98161	-21.5474	-43.5306	OSL	10775	10780	0	0	-2.800000e-01	
+10777	OS2	SLES	1	-8.40647	-21.9718	-44.991	O2L	10775	0	0	0	-6.500000e-01	
+10778	OS3	SLES	1	-5.99056	-21.9296	-45.3238	O2L	10775	0	0	0	-6.500000e-01	
+10779	OS4	SLES	1	-7.21918	-19.7706	-45.0281	O2L	10775	0	0	0	-6.500000e-01	
+10780	C2	SLES	1	-6.81196	-20.6928	-42.4714	CC32A	10776	10781	10782	10783	-1.100000e-01	
+10781	H2A	SLES	1	-7.70536	-20.0244	-42.3528	HCA2	10780	0	0	0	9.000000e-02	
+10782	H2B	SLES	1	-5.88754	-20.0701	-42.6027	HCA2	10780	0	0	0	9.000000e-02	
+10783	C1	SLES	1	-6.67582	-21.6717	-41.2853	CC32A	10780	10784	10785	10786	-1.000000e-02	
+10784	H1B	SLES	1	-7.5919	-22.3098	-41.1852	HCA2	10783	0	0	0	9.000000e-02	
+10785	H1A	SLES	1	-5.78846	-22.338	-41.4191	HCA2	10783	0	0	0	9.000000e-02	
+10786	O1	SLES	1	-6.49267	-21.1531	-40.008	OC30A	10783	10787	0	0	-3.400000e-01	
+10787	C2	SLES	1	-6.46147	-19.7452	-39.8603	CC32A	10786	10788	10789	10790	-1.000000e-02	
+10788	H2A	SLES	1	-7.42818	-19.2903	-40.2208	HCA2	10787	0	0	0	9.000000e-02	
+10789	H2B	SLES	1	-5.62237	-19.2959	-40.4413	HCA2	10787	0	0	0	9.000000e-02	
+10790	C1	SLES	1	-6.4138	-19.9935	-38.3089	CC32A	10787	10791	10792	10793	-1.000000e-02	
+10791	H1B	SLES	1	-7.36019	-19.4504	-38.1864	HCA2	10790	0	0	0	9.000000e-02	
+10792	H1A	SLES	1	-5.37983	-19.5119	-38.4549	HCA2	10790	0	0	0	9.000000e-02	
+10793	O1	SLES	1	-6.01846	-19.8825	-36.966	OC30A	10790	10794	0	0	-3.400000e-01	
+10794	C1	SLES	1	-6.04536	-18.5963	-36.3635	CTL2	10793	10795	10796	10797	-1.800000e-01	
+10795	H11	SLES	1	-6.98243	-17.994	-36.5257	HAL2	10794	0	0	0	9.000000e-02	
+10796	H12	SLES	1	-5.18928	-17.9759	-36.7304	HAL2	10794	0	0	0	9.000000e-02	
+10797	C2	SLES	1	-5.88152	-19.0083	-34.9012	CTL2	10794	10798	10799	10800	-1.800000e-01	
+10798	H21	SLES	1	-6.75331	-19.5782	-34.4989	HAL2	10797	0	0	0	9.000000e-02	
+10799	H22	SLES	1	-4.94789	-19.5923	-34.7123	HAL2	10797	0	0	0	9.000000e-02	
+10800	C3	SLES	1	-5.78442	-17.7128	-34.2023	CTL2	10797	10801	10802	10803	-1.800000e-01	
+10801	H31	SLES	1	-6.74839	-17.1851	-34.4383	HAL2	10800	0	0	0	9.000000e-02	
+10802	H32	SLES	1	-4.89499	-17.2009	-34.6634	HAL2	10800	0	0	0	9.000000e-02	
+10803	C4	SLES	1	-5.60064	-17.6422	-32.721	CTL2	10800	10804	10805	10806	-1.800000e-01	
+10804	H41	SLES	1	-6.45018	-18.1292	-32.1817	HAL2	10803	0	0	0	9.000000e-02	
+10805	H42	SLES	1	-4.65713	-18.1451	-32.4036	HAL2	10803	0	0	0	9.000000e-02	
+10806	C5	SLES	1	-5.56987	-16.1143	-32.5812	CTL2	10803	10807	10808	10809	-1.800000e-01	
+10807	H51	SLES	1	-6.51514	-15.6631	-32.9848	HAL2	10806	0	0	0	9.000000e-02	
+10808	H52	SLES	1	-4.74345	-15.6794	-33.2028	HAL2	10806	0	0	0	9.000000e-02	
+10809	C6	SLES	1	-5.39848	-15.5705	-31.2291	CTL2	10806	10810	10811	10812	-1.800000e-01	
+10810	H61	SLES	1	-6.27272	-14.8868	-31.0525	HAL2	10809	0	0	0	9.000000e-02	
+10811	H62	SLES	1	-4.49605	-14.9033	-31.2708	HAL2	10809	0	0	0	9.000000e-02	
+10812	C7	SLES	1	-5.26658	-16.5839	-30.0858	CTL2	10809	10813	10814	10815	-1.800000e-01	
+10813	H71	SLES	1	-6.16824	-17.2249	-29.9418	HAL2	10812	0	0	0	9.000000e-02	
+10814	H72	SLES	1	-4.36952	-17.2412	-30.1629	HAL2	10812	0	0	0	9.000000e-02	
+10815	C8	SLES	1	-5.11946	-15.6372	-28.9501	CTL2	10812	10816	10817	10818	-1.800000e-01	
+10816	H81	SLES	1	-6.04566	-14.9967	-28.9493	HAL2	10815	0	0	0	9.000000e-02	
+10817	H82	SLES	1	-4.20847	-15.0131	-29.1761	HAL2	10815	0	0	0	9.000000e-02	
+10818	C9	SLES	1	-4.95276	-16.1457	-27.5607	CTL2	10815	10819	10820	10821	-1.800000e-01	
+10819	H91	SLES	1	-5.83642	-16.7545	-27.2654	HAL2	10818	0	0	0	9.000000e-02	
+10820	H92	SLES	1	-4.03416	-16.7702	-27.4876	HAL2	10818	0	0	0	9.000000e-02	
+10821	C10	SLES	1	-4.84713	-14.8264	-26.7986	CTL2	10818	10822	10823	10824	-1.800000e-01	
+10822	H10	SLES	1	-5.77058	-14.2103	-26.9716	HAL2	10821	0	0	0	9.000000e-02	
+10823	H10	SLES	1	-3.98182	-14.2264	-27.1919	HAL2	10821	0	0	0	9.000000e-02	
+10824	C11	SLES	1	-4.66624	-14.9611	-25.3215	CTL2	10821	10825	10826	10827	-1.800000e-01	
+10825	H11	SLES	1	-5.53721	-15.5378	-24.9318	HAL2	10824	0	0	0	9.000000e-02	
+10826	H11	SLES	1	-3.73773	-15.5545	-25.1534	HAL2	10824	0	0	0	9.000000e-02	
+10827	C12	SLES	1	-4.57683	-13.5675	-24.6933	CTL3	10824	10828	10829	10830	-2.700000e-01	
+10828	H12	SLES	1	-5.40701	-13.4209	-23.9754	HAL3	10827	0	0	0	9.000000e-02	
+10829	H12	SLES	1	-3.59479	-13.4368	-24.1983	HAL3	10827	0	0	0	9.000000e-02	
+10830	H12	SLES	1	-4.66261	-12.7515	-25.4523	HAL3	10827	0	0	0	9.000000e-02	
+10831	NA	SLES	1	9.19953	-22.8161	-45.1749	NA	0	0	0	0	1.000000e+00	
+10832	S	SLES	1	6.38218	-21.7579	-44.8329	SL	10833	10834	10835	10836	1.330000e+00	
+10833	OS1	SLES	1	7.03982	-21.5071	-43.5391	OSL	10832	10837	0	0	-2.800000e-01	
+10834	OS2	SLES	1	6.67565	-23.1707	-44.7403	O2L	10832	0	0	0	-6.500000e-01	
+10835	OS3	SLES	1	7.37612	-20.9699	-45.5245	O2L	10832	0	0	0	-6.500000e-01	
+10836	OS4	SLES	1	5.03153	-21.2859	-44.7112	O2L	10832	0	0	0	-6.500000e-01	
+10837	C2	SLES	1	6.51187	-20.9006	-42.4279	CC32A	10833	10838	10839	10840	-1.100000e-01	
+10838	H2A	SLES	1	5.62063	-21.4685	-42.0508	HCA2	10837	0	0	0	9.000000e-02	
+10839	H2B	SLES	1	6.21922	-19.8403	-42.6508	HCA2	10837	0	0	0	9.000000e-02	
+10840	C1	SLES	1	7.68977	-20.9694	-41.4322	CC32A	10837	10841	10842	10843	-1.000000e-02	
+10841	H1B	SLES	1	7.99336	-22.0317	-41.2433	HCA2	10840	0	0	0	9.000000e-02	
+10842	H1A	SLES	1	8.57411	-20.4084	-41.8227	HCA2	10840	0	0	0	9.000000e-02	
+10843	O1	SLES	1	7.51858	-20.4425	-40.1566	OC30A	10840	10844	0	0	-3.400000e-01	
+10844	C2	SLES	1	6.2579	-19.8862	-39.8308	CC32A	10843	10845	10846	10847	-1.000000e-02	
+10845	H2A	SLES	1	5.44677	-20.6627	-39.9338	HCA2	10844	0	0	0	9.000000e-02	
+10846	H2B	SLES	1	6.01007	-19.0273	-40.4975	HCA2	10844	0	0	0	9.000000e-02	
+10847	C1	SLES	1	6.80246	-19.7243	-38.3652	CC32A	10844	10848	10849	10850	-1.000000e-02	
+10848	H1B	SLES	1	6.00995	-20.3857	-37.9908	HCA2	10847	0	0	0	9.000000e-02	
+10849	H1A	SLES	1	6.67362	-18.6157	-38.6424	HCA2	10847	0	0	0	9.000000e-02	
+10850	O1	SLES	1	7.09072	-19.1398	-37.1213	OC30A	10847	10851	0	0	-3.400000e-01	
+10851	C1	SLES	1	6.0109	-18.6202	-36.3585	CTL2	10850	10852	10853	10854	-1.800000e-01	
+10852	H11	SLES	1	5.11183	-19.2897	-36.2547	HAL2	10851	0	0	0	9.000000e-02	
+10853	H12	SLES	1	5.65209	-17.6553	-36.7975	HAL2	10851	0	0	0	9.000000e-02	
+10854	C2	SLES	1	6.72801	-18.422	-35.0238	CTL2	10851	10855	10856	10857	-1.800000e-01	
+10855	H21	SLES	1	7.04173	-19.3784	-34.5406	HAL2	10854	0	0	0	9.000000e-02	
+10856	H22	SLES	1	7.61407	-17.7455	-35.0985	HAL2	10854	0	0	0	9.000000e-02	
+10857	C3	SLES	1	5.69933	-17.7717	-34.19	CTL2	10854	10858	10859	10860	-1.800000e-01	
+10858	H31	SLES	1	4.84601	-18.5028	-34.1627	HAL2	10857	0	0	0	9.000000e-02	
+10859	H32	SLES	1	5.43364	-16.8278	-34.7415	HAL2	10857	0	0	0	9.000000e-02	
+10860	C4	SLES	1	5.98132	-17.3785	-32.7762	CTL2	10857	10861	10862	10863	-1.800000e-01	
+10861	H41	SLES	1	6.2524	-18.2662	-32.1531	HAL2	10860	0	0	0	9.000000e-02	
+10862	H42	SLES	1	6.82067	-16.6465	-32.717	HAL2	10860	0	0	0	9.000000e-02	
+10863	C5	SLES	1	4.60813	-16.7804	-32.4419	CTL2	10860	10864	10865	10866	-1.800000e-01	
+10864	H51	SLES	1	3.79927	-17.5443	-32.5914	HAL2	10863	0	0	0	9.000000e-02	
+10865	H52	SLES	1	4.36161	-15.9439	-33.1475	HAL2	10863	0	0	0	9.000000e-02	
+10866	C6	SLES	1	4.42422	-16.2453	-31.088	CTL2	10863	10867	10868	10869	-1.800000e-01	
+10867	H61	SLES	1	3.53643	-16.7822	-30.6561	HAL2	10866	0	0	0	9.000000e-02	
+10868	H62	SLES	1	4.10044	-15.1773	-31.2135	HAL2	10866	0	0	0	9.000000e-02	
+10869	C7	SLES	1	5.62425	-16.3361	-30.1376	CTL2	10866	10870	10871	10872	-1.800000e-01	
+10870	H71	SLES	1	5.94381	-17.3803	-29.9092	HAL2	10869	0	0	0	9.000000e-02	
+10871	H72	SLES	1	6.51452	-15.7554	-30.4736	HAL2	10869	0	0	0	9.000000e-02	
+10872	C8	SLES	1	5.01859	-15.7071	-28.9355	CTL2	10869	10873	10874	10875	-1.800000e-01	
+10873	H81	SLES	1	4.11939	-16.3309	-28.6703	HAL2	10872	0	0	0	9.000000e-02	
+10874	H82	SLES	1	4.70192	-14.6713	-29.2476	HAL2	10872	0	0	0	9.000000e-02	
+10875	C9	SLES	1	5.81165	-15.5507	-27.6851	CTL2	10872	10876	10877	10878	-1.800000e-01	
+10876	H91	SLES	1	6.13669	-16.5465	-27.3089	HAL2	10875	0	0	0	9.000000e-02	
+10877	H92	SLES	1	6.70781	-14.9182	-27.8749	HAL2	10875	0	0	0	9.000000e-02	
+10878	C10	SLES	1	4.77611	-14.8756	-26.7883	CTL2	10875	10879	10880	10881	-1.800000e-01	
+10879	H10	SLES	1	3.86683	-15.529	-26.6958	HAL2	10878	0	0	0	9.000000e-02	
+10880	H10	SLES	1	4.4342	-13.9131	-27.2574	HAL2	10878	0	0	0	9.000000e-02	
+10881	C11	SLES	1	5.24582	-14.5597	-25.4055	CTL2	10878	10882	10883	10884	-1.800000e-01	
+10882	H11	SLES	1	5.56366	-15.5195	-24.9356	HAL2	10881	0	0	0	9.000000e-02	
+10883	H11	SLES	1	6.13486	-13.8941	-25.5007	HAL2	10881	0	0	0	9.000000e-02	
+10884	C12	SLES	1	4.11042	-13.8905	-24.6257	CTL3	10881	10885	10886	10887	-2.700000e-01	
+10885	H12	SLES	1	3.83754	-14.508	-23.748	HAL3	10884	0	0	0	9.000000e-02	
+10886	H12	SLES	1	4.41199	-12.8707	-24.3167	HAL3	10884	0	0	0	9.000000e-02	
+10887	H12	SLES	1	3.1821	-13.777	-25.2378	HAL3	10884	0	0	0	9.000000e-02	
+10888	NA	SLES	1	20.1552	-12.0898	-45.643	NA	0	0	0	0	1.000000e+00	
+10889	S	SLES	1	18.2264	-14.2058	-44.6546	SL	10890	10891	10892	10893	1.330000e+00	
+10890	OS1	SLES	1	18.317	-13.2327	-43.5528	OSL	10889	10894	0	0	-2.800000e-01	
+10891	OS2	SLES	1	19.6569	-14.4141	-44.6261	O2L	10889	0	0	0	-6.500000e-01	
+10892	OS3	SLES	1	17.7751	-13.1783	-45.5645	O2L	10889	0	0	0	-6.500000e-01	
+10893	OS4	SLES	1	17.3315	-15.242	-44.2217	O2L	10889	0	0	0	-6.500000e-01	
+10894	C2	SLES	1	17.6547	-13.2539	-42.3519	CC32A	10890	10895	10896	10897	-1.100000e-01	
+10895	H2A	SLES	1	17.9105	-14.1804	-41.7731	HCA2	10894	0	0	0	9.000000e-02	
+10896	H2B	SLES	1	16.5444	-13.1974	-42.5055	HCA2	10894	0	0	0	9.000000e-02	
+10897	C1	SLES	1	18.1995	-11.9857	-41.6603	CC32A	10894	10898	10899	10900	-1.000000e-02	
+10898	H1B	SLES	1	19.3128	-12.0404	-41.5423	HCA2	10897	0	0	0	9.000000e-02	
+10899	H1A	SLES	1	17.9467	-11.0708	-42.2505	HCA2	10897	0	0	0	9.000000e-02	
+10900	O1	SLES	1	17.7465	-11.6737	-40.3829	OC30A	10897	10901	0	0	-3.400000e-01	
+10901	C2	SLES	1	16.8194	-12.5532	-39.7733	CC32A	10900	10902	10903	10904	-1.000000e-02	
+10902	H2A	SLES	1	17.2608	-13.5865	-39.6787	HCA2	10901	0	0	0	9.000000e-02	
+10903	H2B	SLES	1	15.8786	-12.6251	-40.3676	HCA2	10901	0	0	0	9.000000e-02	
+10904	C1	SLES	1	16.9679	-11.6761	-38.4773	CC32A	10901	10905	10906	10907	-1.000000e-02	
+10905	H1B	SLES	1	17.3449	-12.5462	-37.9238	HCA2	10904	0	0	0	9.000000e-02	
+10906	H1A	SLES	1	15.8642	-11.4657	-38.7223	HCA2	10904	0	0	0	9.000000e-02	
+10907	O1	SLES	1	16.6157	-10.933	-37.339	OC30A	10904	10908	0	0	-3.400000e-01	
+10908	C1	SLES	1	15.8188	-11.5639	-36.3467	CTL2	10907	10909	10910	10911	-1.800000e-01	
+10909	H11	SLES	1	16.1459	-12.5938	-36.0312	HAL2	10908	0	0	0	9.000000e-02	
+10910	H12	SLES	1	14.7584	-11.6491	-36.6943	HAL2	10908	0	0	0	9.000000e-02	
+10911	C2	SLES	1	15.9822	-10.5461	-35.2188	CTL2	10908	10912	10913	10914	-1.800000e-01	
+10912	H21	SLES	1	17.0226	-10.4893	-34.8177	HAL2	10911	0	0	0	9.000000e-02	
+10913	H22	SLES	1	15.6462	-9.51914	-35.503	HAL2	10911	0	0	0	9.000000e-02	
+10914	C3	SLES	1	15.0858	-11.0689	-34.1702	CTL2	10911	10915	10916	10917	-1.800000e-01	
+10915	H31	SLES	1	15.4804	-12.0958	-33.9395	HAL2	10914	0	0	0	9.000000e-02	
+10916	H32	SLES	1	14.0682	-11.1016	-34.6489	HAL2	10914	0	0	0	9.000000e-02	
+10917	C4	SLES	1	14.9239	-10.361	-32.8642	CTL2	10914	10918	10919	10920	-1.800000e-01	
+10918	H41	SLES	1	15.8963	-10.2878	-32.3175	HAL2	10917	0	0	0	9.000000e-02	
+10919	H42	SLES	1	14.5303	-9.32737	-33.0077	HAL2	10917	0	0	0	9.000000e-02	
+10920	C5	SLES	1	13.9197	-11.3263	-32.22	CTL2	10917	10921	10922	10923	-1.800000e-01	
+10921	H51	SLES	1	14.3465	-12.3634	-32.1714	HAL2	10920	0	0	0	9.000000e-02	
+10922	H52	SLES	1	12.9973	-11.4134	-32.8524	HAL2	10920	0	0	0	9.000000e-02	
+10923	C6	SLES	1	13.4608	-11.0057	-30.8636	CTL2	10920	10924	10925	10926	-1.800000e-01	
+10924	H61	SLES	1	13.693	-11.9061	-30.2325	HAL2	10923	0	0	0	9.000000e-02	
+10925	H62	SLES	1	12.3401	-10.9533	-30.9153	HAL2	10923	0	0	0	9.000000e-02	
+10926	C7	SLES	1	14.0303	-9.73514	-30.2211	CTL2	10923	10927	10928	10929	-1.800000e-01	
+10927	H71	SLES	1	15.1351	-9.76025	-30.0687	HAL2	10926	0	0	0	9.000000e-02	
+10928	H72	SLES	1	13.7652	-8.79587	-30.7598	HAL2	10926	0	0	0	9.000000e-02	
+10929	C8	SLES	1	13.3272	-9.79892	-28.9138	CTL2	10926	10930	10931	10932	-1.800000e-01	
+10930	H81	SLES	1	13.6241	-10.7771	-28.4415	HAL2	10929	0	0	0	9.000000e-02	
+10931	H82	SLES	1	12.2247	-9.7927	-29.1482	HAL2	10929	0	0	0	9.000000e-02	
+10932	C9	SLES	1	13.5493	-8.7454	-27.8854	CTL2	10929	10933	10934	10935	-1.800000e-01	
+10933	H91	SLES	1	14.6222	-8.71574	-27.5908	HAL2	10932	0	0	0	9.000000e-02	
+10934	H92	SLES	1	13.2491	-7.75017	-28.2836	HAL2	10932	0	0	0	9.000000e-02	
+10935	C10	SLES	1	12.6322	-9.25175	-26.7741	CTL2	10932	10936	10937	10938	-1.800000e-01	
+10936	H10	SLES	1	12.9399	-10.2878	-26.4673	HAL2	10935	0	0	0	9.000000e-02	
+10937	H10	SLES	1	11.5775	-9.32902	-27.1549	HAL2	10935	0	0	0	9.000000e-02	
+10938	C11	SLES	1	12.6045	-8.40704	-25.5419	CTL2	10935	10939	10940	10941	-1.800000e-01	
+10939	H11	SLES	1	13.6485	-8.35055	-25.1547	HAL2	10938	0	0	0	9.000000e-02	
+10940	H11	SLES	1	12.2781	-7.38571	-25.8467	HAL2	10938	0	0	0	9.000000e-02	
+10941	C12	SLES	1	11.6498	-9.03232	-24.5209	CTL3	10938	10942	10943	10944	-2.700000e-01	
+10942	H12	SLES	1	12.2026	-9.30272	-23.6004	HAL3	10941	0	0	0	9.000000e-02	
+10943	H12	SLES	1	10.822	-8.33156	-24.2968	HAL3	10941	0	0	0	9.000000e-02	
+10944	H12	SLES	1	11.1781	-9.97272	-24.8986	HAL3	10941	0	0	0	9.000000e-02	
+10945	NA	SLES	1	6.75885	1.64418	-49.9298	NA	0	0	0	0	1.000000e+00	
+10946	S	SLES	1	8.35083	-0.607557	-48.677	SL	10947	10948	10949	10950	1.330000e+00	
+10947	OS1	SLES	1	7.67191	0.0495181	-47.5471	OSL	10946	10951	0	0	-2.800000e-01	
+10948	OS2	SLES	1	8.97663	0.637759	-49.0619	O2L	10946	0	0	0	-6.500000e-01	
+10949	OS3	SLES	1	7.08492	-0.880562	-49.3175	O2L	10946	0	0	0	-6.500000e-01	
+10950	OS4	SLES	1	9.13563	-1.67631	-48.1259	O2L	10946	0	0	0	-6.500000e-01	
+10951	C2	SLES	1	7.71854	-0.293442	-46.2199	CC32A	10947	10952	10953	10954	-1.100000e-01	
+10952	H2A	SLES	1	8.77009	-0.239842	-45.8322	HCA2	10951	0	0	0	9.000000e-02	
+10953	H2B	SLES	1	7.30687	-1.32482	-46.0576	HCA2	10951	0	0	0	9.000000e-02	
+10954	C1	SLES	1	6.82192	0.785828	-45.5759	CC32A	10951	10955	10956	10957	-1.000000e-02	
+10955	H1B	SLES	1	7.22625	1.81251	-45.7728	HCA2	10954	0	0	0	9.000000e-02	
+10956	H1A	SLES	1	5.78007	0.728524	-45.9765	HCA2	10954	0	0	0	9.000000e-02	
+10957	O1	SLES	1	6.63316	0.763312	-44.1982	OC30A	10954	10958	0	0	-3.400000e-01	
+10958	C2	SLES	1	7.29464	-0.242648	-43.453	CC32A	10957	10959	10960	10961	-1.000000e-02	
+10959	H2A	SLES	1	8.41108	-0.164001	-43.5902	HCA2	10958	0	0	0	9.000000e-02	
+10960	H2B	SLES	1	6.97133	-1.26114	-43.7719	HCA2	10958	0	0	0	9.000000e-02	
+10961	C1	SLES	1	6.75895	0.478817	-42.1633	CC32A	10958	10962	10963	10964	-1.000000e-02	
+10962	H1B	SLES	1	7.78902	0.65649	-41.8271	HCA2	10961	0	0	0	9.000000e-02	
+10963	H1A	SLES	1	6.18805	-0.515444	-42.0744	HCA2	10961	0	0	0	9.000000e-02	
+10964	O1	SLES	1	6.1705	0.661847	-40.9014	OC30A	10961	10965	0	0	-3.400000e-01	
+10965	C1	SLES	1	6.70925	-0.0556061	-39.8001	CTL2	10964	10966	10967	10968	-1.800000e-01	
+10966	H11	SLES	1	7.82974	-0.0306716	-39.6944	HAL2	10965	0	0	0	9.000000e-02	
+10967	H12	SLES	1	6.40883	-1.13244	-39.8517	HAL2	10965	0	0	0	9.000000e-02	
+10968	C2	SLES	1	6.01496	0.688909	-38.6606	CTL2	10965	10969	10970	10971	-1.800000e-01	
+10969	H21	SLES	1	6.34589	1.75006	-38.5553	HAL2	10968	0	0	0	9.000000e-02	
+10970	H22	SLES	1	4.90043	0.661981	-38.7343	HAL2	10968	0	0	0	9.000000e-02	
+10971	C3	SLES	1	6.43339	-0.0705721	-37.4671	CTL2	10968	10972	10973	10974	-1.800000e-01	
+10972	H31	SLES	1	7.55528	-0.00200562	-37.4606	HAL2	10971	0	0	0	9.000000e-02	
+10973	H32	SLES	1	6.07215	-1.1202	-37.6503	HAL2	10971	0	0	0	9.000000e-02	
+10974	C4	SLES	1	5.96571	0.312422	-36.1005	CTL2	10971	10975	10976	10977	-1.800000e-01	
+10975	H41	SLES	1	6.28821	1.34952	-35.8356	HAL2	10974	0	0	0	9.000000e-02	
+10976	H42	SLES	1	4.85404	0.266707	-36.0231	HAL2	10974	0	0	0	9.000000e-02	
+10977	C5	SLES	1	6.69103	-0.785032	-35.3102	CTL2	10974	10978	10979	10980	-1.800000e-01	
+10978	H51	SLES	1	7.79812	-0.731426	-35.4876	HAL2	10977	0	0	0	9.000000e-02	
+10979	H52	SLES	1	6.3804	-1.8004	-35.672	HAL2	10977	0	0	0	9.000000e-02	
+10980	C6	SLES	1	6.5071	-0.792326	-33.8543	CTL2	10977	10981	10982	10983	-1.800000e-01	
+10981	H61	SLES	1	7.53688	-0.739757	-33.4075	HAL2	10980	0	0	0	9.000000e-02	
+10982	H62	SLES	1	6.11509	-1.81162	-33.5923	HAL2	10980	0	0	0	9.000000e-02	
+10983	C7	SLES	1	5.60646	0.29928	-33.2638	CTL2	10980	10984	10985	10986	-1.800000e-01	
+10984	H71	SLES	1	5.98696	1.33595	-33.4223	HAL2	10983	0	0	0	9.000000e-02	
+10985	H72	SLES	1	4.54771	0.250531	-33.6093	HAL2	10983	0	0	0	9.000000e-02	
+10986	C8	SLES	1	5.70073	-0.0712677	-31.828	CTL2	10983	10987	10988	10989	-1.800000e-01	
+10987	H81	SLES	1	6.79305	-0.0213796	-31.5588	HAL2	10986	0	0	0	9.000000e-02	
+10988	H82	SLES	1	5.32335	-1.13052	-31.7505	HAL2	10986	0	0	0	9.000000e-02	
+10989	C9	SLES	1	4.97192	0.716524	-30.796	CTL2	10986	10990	10991	10992	-1.800000e-01	
+10990	H91	SLES	1	5.31811	1.77424	-30.8042	HAL2	10989	0	0	0	9.000000e-02	
+10991	H92	SLES	1	3.8765	0.685989	-30.9918	HAL2	10989	0	0	0	9.000000e-02	
+10992	C10	SLES	1	5.38043	-0.0423176	-29.5351	CTL2	10989	10993	10994	10995	-1.800000e-01	
+10993	H10	SLES	1	6.49928	-0.0391775	-29.4331	HAL2	10992	0	0	0	9.000000e-02	
+10994	H10	SLES	1	5.06815	-1.11881	-29.6193	HAL2	10992	0	0	0	9.000000e-02	
+10995	C11	SLES	1	4.81082	0.492708	-28.2616	CTL2	10992	10996	10997	10998	-1.800000e-01	
+10996	H11	SLES	1	5.14056	1.55386	-28.1706	HAL2	10995	0	0	0	9.000000e-02	
+10997	H11	SLES	1	3.70062	0.468091	-28.3582	HAL2	10995	0	0	0	9.000000e-02	
+10998	C12	SLES	1	5.30269	-0.360704	-27.0892	CTL3	10995	10999	11000	11001	-2.700000e-01	
+10999	H12	SLES	1	5.89185	0.261463	-26.3878	HAL3	10998	0	0	0	9.000000e-02	
+11000	H12	SLES	1	4.44211	-0.832578	-26.5761	HAL3	10998	0	0	0	9.000000e-02	
+11001	H12	SLES	1	5.97263	-1.19245	-27.419	HAL3	10998	0	0	0	9.000000e-02	
+11002	NA	SLES	1	-1.95358	7.19624	-49.8705	NA	0	0	0	0	1.000000e+00	
+11003	S	SLES	1	-4.70247	6.68869	-48.7042	SL	11004	11005	11006	11007	1.330000e+00	
+11004	OS1	SLES	1	-3.79302	6.68099	-47.5457	OSL	11003	11008	0	0	-2.800000e-01	
+11005	OS2	SLES	1	-3.94517	5.6347	-49.3416	O2L	11003	0	0	0	-6.500000e-01	
+11006	OS3	SLES	1	-4.29634	8.03091	-49.0518	O2L	11003	0	0	0	-6.500000e-01	
+11007	OS4	SLES	1	-6.02193	6.43303	-48.1987	O2L	11003	0	0	0	-6.500000e-01	
+11008	C2	SLES	1	-4.11349	6.51297	-46.2227	CC32A	11004	11009	11010	11011	-1.100000e-01	
+11009	H2A	SLES	1	-4.60006	5.51593	-46.0551	HCA2	11008	0	0	0	9.000000e-02	
+11010	H2B	SLES	1	-4.79455	7.33147	-45.8681	HCA2	11008	0	0	0	9.000000e-02	
+11011	C1	SLES	1	-2.72934	6.58891	-45.5431	CC32A	11008	11012	11013	11014	-1.000000e-02	
+11012	H1B	SLES	1	-2.04858	5.78668	-45.9295	HCA2	11011	0	0	0	9.000000e-02	
+11013	H1A	SLES	1	-2.25087	7.58253	-45.7247	HCA2	11011	0	0	0	9.000000e-02	
+11014	O1	SLES	1	-2.65433	6.44916	-44.1614	OC30A	11011	11015	0	0	-3.400000e-01	
+11015	C2	SLES	1	-3.85736	6.22252	-43.45	CC32A	11014	11016	11017	11018	-1.000000e-02	
+11016	H2A	SLES	1	-4.35475	5.2765	-43.8093	HCA2	11015	0	0	0	9.000000e-02	
+11017	H2B	SLES	1	-4.57165	7.06851	-43.5829	HCA2	11015	0	0	0	9.000000e-02	
+11018	C1	SLES	1	-2.96505	6.02679	-42.1708	CC32A	11015	11019	11020	11021	-1.000000e-02	
+11019	H1B	SLES	1	-3.33371	4.99812	-42.0632	HCA2	11018	0	0	0	9.000000e-02	
+11020	H1A	SLES	1	-3.53342	6.97724	-41.861	HCA2	11018	0	0	0	9.000000e-02	
+11021	O1	SLES	1	-2.51031	6.14743	-40.8477	OC30A	11018	11022	0	0	-3.400000e-01	
+11022	C1	SLES	1	-3.40271	5.8015	-39.798	CTL2	11021	11023	11024	11025	-1.800000e-01	
+11023	H11	SLES	1	-3.94867	4.82404	-39.9153	HAL2	11022	0	0	0	9.000000e-02	
+11024	H12	SLES	1	-4.17912	6.59701	-39.6682	HAL2	11022	0	0	0	9.000000e-02	
+11025	C2	SLES	1	-2.41009	5.76138	-38.6369	CTL2	11022	11026	11027	11028	-1.800000e-01	
+11026	H21	SLES	1	-1.6627	4.93593	-38.7185	HAL2	11025	0	0	0	9.000000e-02	
+11027	H22	SLES	1	-1.8689	6.72765	-38.4894	HAL2	11025	0	0	0	9.000000e-02	
+11028	C3	SLES	1	-3.27788	5.51661	-37.4693	CTL2	11025	11029	11030	11031	-1.800000e-01	
+11029	H31	SLES	1	-3.78684	4.53871	-37.6885	HAL2	11028	0	0	0	9.000000e-02	
+11030	H32	SLES	1	-3.99993	6.37935	-37.4591	HAL2	11028	0	0	0	9.000000e-02	
+11031	C4	SLES	1	-2.71195	5.41353	-36.0901	CTL2	11028	11032	11033	11034	-1.800000e-01	
+11032	H41	SLES	1	-1.98116	4.57117	-36.0118	HAL2	11031	0	0	0	9.000000e-02	
+11033	H42	SLES	1	-2.18853	6.35272	-35.7938	HAL2	11031	0	0	0	9.000000e-02	
+11034	C5	SLES	1	-4.02624	5.16828	-35.3368	CTL2	11031	11035	11036	11037	-1.800000e-01	
+11035	H51	SLES	1	-4.54046	4.25152	-35.7306	HAL2	11034	0	0	0	9.000000e-02	
+11036	H52	SLES	1	-4.74422	6.01172	-35.5143	HAL2	11034	0	0	0	9.000000e-02	
+11037	C6	SLES	1	-3.94062	4.99939	-33.8816	CTL2	11034	11038	11039	11040	-1.800000e-01	
+11038	H61	SLES	1	-4.4171	4.00787	-33.652	HAL2	11037	0	0	0	9.000000e-02	
+11039	H62	SLES	1	-4.6213	5.77299	-33.4349	HAL2	11037	0	0	0	9.000000e-02	
+11040	C7	SLES	1	-2.54375	5.08464	-33.2547	CTL2	11037	11041	11042	11043	-1.800000e-01	
+11041	H71	SLES	1	-1.84235	4.28888	-33.6002	HAL2	11040	0	0	0	9.000000e-02	
+11042	H72	SLES	1	-2.04938	6.07587	-33.3803	HAL2	11040	0	0	0	9.000000e-02	
+11043	C8	SLES	1	-2.91222	4.86583	-31.8321	CTL2	11040	11044	11045	11046	-1.800000e-01	
+11044	H81	SLES	1	-3.42253	3.86298	-31.7874	HAL2	11043	0	0	0	9.000000e-02	
+11045	H82	SLES	1	-3.6346	5.68832	-31.5635	HAL2	11043	0	0	0	9.000000e-02	
+11046	C9	SLES	1	-1.86471	4.85752	-30.774	CTL2	11043	11047	11048	11049	-1.800000e-01	
+11047	H91	SLES	1	-1.12791	4.04641	-30.9687	HAL2	11046	0	0	0	9.000000e-02	
+11048	H92	SLES	1	-1.3362	5.83692	-30.7487	HAL2	11046	0	0	0	9.000000e-02	
+11049	C10	SLES	1	-2.72699	4.60561	-29.5389	CTL2	11046	11050	11051	11052	-1.800000e-01	
+11050	H10	SLES	1	-3.29091	3.64109	-29.657	HAL2	11049	0	0	0	9.000000e-02	
+11051	H10	SLES	1	-3.49707	5.41824	-29.4386	HAL2	11049	0	0	0	9.000000e-02	
+11052	C11	SLES	1	-1.97826	4.53404	-28.2478	CTL2	11049	11053	11054	11055	-1.800000e-01	
+11053	H11	SLES	1	-1.23025	3.71279	-28.3431	HAL2	11052	0	0	0	9.000000e-02	
+11054	H11	SLES	1	-1.43724	5.50067	-28.1236	HAL2	11052	0	0	0	9.000000e-02	
+11055	C12	SLES	1	-2.96422	4.27865	-27.1043	CTL3	11052	11056	11057	11058	-2.700000e-01	
+11056	H12	SLES	1	-2.72663	3.31901	-26.6056	HAL3	11055	0	0	0	9.000000e-02	
+11057	H12	SLES	1	-2.93579	5.11937	-26.384	HAL3	11055	0	0	0	9.000000e-02	
+11058	H12	SLES	1	-4.02041	4.20039	-27.4617	HAL3	11055	0	0	0	9.000000e-02	
Index: tests/regression/Molecules/CreateMicelle/pre/tensid.data
===================================================================
--- tests/regression/Molecules/CreateMicelle/pre/tensid.data	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Molecules/CreateMicelle/pre/tensid.data	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,58 @@
+# ATOMDATA	Id	name	resName	chainID	x=3	type	neighbors=4	charge
+1	NA	SLES	1	32.397	35.231	26.737	NA	0	0	0	0	1.000000e+00	
+2	S	SLES	1	31.282	33.88	29.208	SL	3	4	5	6	1.330000e+00	
+3	OS1	SLES	1	30.788	33.072	28.08	OSL	2	7	0	0	-2.800000e-01	
+4	OS2	SLES	1	30.674	35.071	28.658	O2L	2	0	0	0	-6.500000e-01	
+5	OS3	SLES	1	32.652	33.652	28.81	O2L	2	0	0	0	-6.500000e-01	
+6	OS4	SLES	1	30.761	33.284	30.406	O2L	2	0	0	0	-6.500000e-01	
+7	C2	SLES	1	30.018	31.938	28.128	CC32A	3	8	9	10	-1.100000e-01	
+8	H2A	SLES	1	29.033	32.147	28.623	HCA2	7	0	0	0	9.000000e-02	
+9	H2B	SLES	1	30.55	31.115	28.675	HCA2	7	0	0	0	9.000000e-02	
+10	C1	SLES	1	29.84	31.605	26.631	CC32A	7	11	12	13	-1.000000e-02	
+11	H1B	SLES	1	29.337	32.448	26.09	HCA2	10	0	0	0	9.000000e-02	
+12	H1A	SLES	1	30.828	31.408	26.147	HCA2	10	0	0	0	9.000000e-02	
+13	O1	SLES	1	29.087	30.49	26.279	OC30A	10	14	0	0	-3.400000e-01	
+14	C2	SLES	1	28.503	29.727	27.319	CC32A	13	15	16	17	-1.000000e-02	
+15	H2A	SLES	1	27.804	30.366	27.931	HCA2	14	0	0	0	9.000000e-02	
+16	H2B	SLES	1	29.281	29.306	27.998	HCA2	14	0	0	0	9.000000e-02	
+17	C1	SLES	1	27.786	28.897	26.193	CC32A	14	18	19	20	-1.000000e-02	
+18	H1B	SLES	1	26.806	29.197	26.587	HCA2	17	0	0	0	9.000000e-02	
+19	H1A	SLES	1	28.461	28.076	26.632	HCA2	17	0	0	0	9.000000e-02	
+20	O1	SLES	1	27.309	27.793	25.468	OC30A	17	21	0	0	-3.400000e-01	
+21	C1	SLES	1	26.479	26.857	26.141	CTL2	20	22	23	24	-1.800000e-01	
+22	H11	SLES	1	25.639	27.291	26.752	HAL2	21	0	0	0	9.000000e-02	
+23	H12	SLES	1	27.089	26.219	26.829	HAL2	21	0	0	0	9.000000e-02	
+24	C2	SLES	1	25.959	26.079	24.933	CTL2	21	25	26	27	-1.800000e-01	
+25	H21	SLES	1	25.299	26.683	24.265	HAL2	24	0	0	0	9.000000e-02	
+26	H22	SLES	1	26.775	25.623	24.321	HAL2	24	0	0	0	9.000000e-02	
+27	C3	SLES	1	25.166	25	25.552	CTL2	24	28	29	30	-1.800000e-01	
+28	H31	SLES	1	24.374	25.53	26.148	HAL2	27	0	0	0	9.000000e-02	
+29	H32	SLES	1	25.893	24.446	26.208	HAL2	27	0	0	0	9.000000e-02	
+30	C4	SLES	1	24.47	23.973	24.719	CTL2	27	31	32	33	-1.800000e-01	
+31	H41	SLES	1	23.721	24.443	24.035	HAL2	30	0	0	0	9.000000e-02	
+32	H42	SLES	1	25.193	23.397	24.095	HAL2	30	0	0	0	9.000000e-02	
+33	C5	SLES	1	23.845	23.159	25.86	CTL2	30	34	35	36	-1.800000e-01	
+34	H51	SLES	1	23.187	23.811	26.494	HAL2	33	0	0	0	9.000000e-02	
+35	H52	SLES	1	24.641	22.777	26.552	HAL2	33	0	0	0	9.000000e-02	
+36	C6	SLES	1	23.033	21.996	25.484	CTL2	33	37	38	39	-1.800000e-01	
+37	H61	SLES	1	22.025	22.151	25.956	HAL2	36	0	0	0	9.000000e-02	
+38	H62	SLES	1	23.483	21.114	26.014	HAL2	36	0	0	0	9.000000e-02	
+39	C7	SLES	1	22.888	21.707	23.985	CTL2	36	40	41	42	-1.800000e-01	
+40	H71	SLES	1	22.373	22.516	23.415	HAL2	39	0	0	0	9.000000e-02	
+41	H72	SLES	1	23.849	21.466	23.474	HAL2	39	0	0	0	9.000000e-02	
+42	C8	SLES	1	22.025	20.5	24.062	CTL2	39	43	44	45	-1.800000e-01	
+43	H81	SLES	1	21.09	20.813	24.606	HAL2	42	0	0	0	9.000000e-02	
+44	H82	SLES	1	22.598	19.741	24.667	HAL2	42	0	0	0	9.000000e-02	
+45	C9	SLES	1	21.583	19.808	22.82	CTL2	42	46	47	48	-1.800000e-01	
+46	H91	SLES	1	20.987	20.501	22.185	HAL2	45	0	0	0	9.000000e-02	
+47	H92	SLES	1	22.466	19.449	22.245	HAL2	45	0	0	0	9.000000e-02	
+48	C10	SLES	1	20.753	18.675	23.42	CTL2	45	49	50	51	-1.800000e-01	
+49	H10	SLES	1	19.924	19.1	24.048	HAL2	48	0	0	0	9.000000e-02	
+50	H10	SLES	1	21.392	18.056	24.107	HAL2	48	0	0	0	9.000000e-02	
+51	C11	SLES	1	20.134	17.748	22.425	CTL2	48	52	53	54	-1.800000e-01	
+52	H11	SLES	1	19.484	18.362	21.759	HAL2	51	0	0	0	9.000000e-02	
+53	H11	SLES	1	20.961	17.312	21.818	HAL2	51	0	0	0	9.000000e-02	
+54	C12	SLES	1	19.337	16.67	23.165	CTL3	51	55	56	57	-2.700000e-01	
+55	H12	SLES	1	18.268	16.727	22.882	HAL3	54	0	0	0	9.000000e-02	
+56	H12	SLES	1	19.755	15.669	22.942	HAL3	54	0	0	0	9.000000e-02	
+57	H12	SLES	1	19.381	16.794	24.275	HAL3	54	0	0	0	9.000000e-02	
Index: tests/regression/Molecules/CreateMicelle/pre/tensid.potentials
===================================================================
--- tests/regression/Molecules/CreateMicelle/pre/tensid.potentials	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Molecules/CreateMicelle/pre/tensid.potentials	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,1534 @@
+particles	{
+	particle:	particle_type=CC30A,	element_name=C,	sigma=4,	epsilon=0.032,	sigma14=3.8,	epsilon14=0.01,	mass=12.011,	free=3,	charge=0;
+	particle:	particle_type=CEL2,	element_name=C,	sigma=4.16,	epsilon=0.064,	sigma14=4.16,	epsilon14=0.064,	mass=12.011,	free=3,	charge=0;
+	particle:	particle_type=CTL3,	element_name=C,	sigma=4.08,	epsilon=0.078,	sigma14=3.8,	epsilon14=0.01,	mass=12.011,	free=3,	charge=0;
+	particle:	particle_type=OBL,	element_name=O,	sigma=3.4,	epsilon=0.12,	sigma14=2.8,	epsilon14=0.12,	mass=15.9994,	free=3,	charge=0;
+	particle:	particle_type=HT,	element_name=H,	sigma=0.449,	epsilon=0.046,	sigma14=0.449,	epsilon14=0.046,	mass=1.008,	free=3,	charge=0;
+	particle:	particle_type=HCA25A,	element_name=H,	sigma=2.6,	epsilon=0.035,	sigma14=2.6,	epsilon14=0.035,	mass=1.008,	free=3,	charge=0;
+	particle:	particle_type=NTL,	element_name=N,	sigma=3.7,	epsilon=0.2,	sigma14=3.7,	epsilon14=0.2,	mass=14.007,	free=3,	charge=0;
+	particle:	particle_type=HOL,	element_name=H,	sigma=0.449,	epsilon=0.046,	sigma14=0.449,	epsilon14=0.046,	mass=1.008,	free=3,	charge=0;
+	particle:	particle_type=CC326A,	element_name=C,	sigma=4.02,	epsilon=0.056,	sigma14=3.8,	epsilon14=0.01,	mass=12.011,	free=3,	charge=0;
+	particle:	particle_type=CC33A,	element_name=C,	sigma=4.08,	epsilon=0.078,	sigma14=3.8,	epsilon14=0.01,	mass=12.011,	free=3,	charge=0;
+	particle:	particle_type=NE,	element_name=NE,	sigma=3.06,	epsilon=0.086,	sigma14=3.06,	epsilon14=0.086,	mass=20.1797,	free=3,	charge=0;
+	particle:	particle_type=CLA,	element_name=CL,	sigma=4.54,	epsilon=0.15,	sigma14=4.54,	epsilon14=0.15,	mass=35.45,	free=3,	charge=0;
+	particle:	particle_type=DUM,	element_name=H,	sigma=0,	epsilon=0,	sigma14=0,	epsilon14=0,	mass=0,	free=3,	charge=0;
+	particle:	particle_type=NA,	element_name=Na,	sigma=2.7275,	epsilon=0.0469,	sigma14=2.7275,	epsilon14=0.0469,	mass=22.98977,	free=3,	charge=0;
+	particle:	particle_type=CC32A,	element_name=C,	sigma=4.02,	epsilon=0.056,	sigma14=3.8,	epsilon14=0.01,	mass=12.011,	free=3,	charge=0;
+	particle:	particle_type=O2L,	element_name=O,	sigma=3.4,	epsilon=0.12,	sigma14=3.4,	epsilon14=0.12,	mass=15.9994,	free=3,	charge=0;
+	particle:	particle_type=CC31A,	element_name=C,	sigma=4,	epsilon=0.032,	sigma14=3.8,	epsilon14=0.01,	mass=12.011,	free=3,	charge=0;
+	particle:	particle_type=OSL,	element_name=O,	sigma=3.54,	epsilon=0.1521,	sigma14=3.54,	epsilon14=0.1521,	mass=15.9994,	free=3,	charge=0;
+	particle:	particle_type=CTL5,	element_name=C,	sigma=4.12,	epsilon=0.08,	sigma14=3.8,	epsilon14=0.01,	mass=12.011,	free=3,	charge=0;
+	particle:	particle_type=HEL1,	element_name=H,	sigma=2.5,	epsilon=0.031,	sigma14=2.5,	epsilon14=0.031,	mass=1.008,	free=3,	charge=0;
+	particle:	particle_type=SL,	element_name=S,	sigma=4.2,	epsilon=0.47,	sigma14=4.2,	epsilon14=0.47,	mass=32.06,	free=3,	charge=0;
+	particle:	particle_type=OT,	element_name=O,	sigma=3.5364,	epsilon=0.1521,	sigma14=3.5364,	epsilon14=0.1521,	mass=15.9994,	free=3,	charge=0;
+	particle:	particle_type=HAL1,	element_name=H,	sigma=2.64,	epsilon=0.022,	sigma14=2.64,	epsilon14=0.022,	mass=1.008,	free=3,	charge=0;
+	particle:	particle_type=HEL2,	element_name=H,	sigma=2.52,	epsilon=0.026,	sigma14=2.52,	epsilon14=0.026,	mass=1.008,	free=3,	charge=0;
+	particle:	particle_type=HE,	element_name=HE,	sigma=2.96,	epsilon=0.02127,	sigma14=2.96,	epsilon14=0.02127,	mass=4.0026,	free=3,	charge=0;
+	particle:	particle_type=HCA3,	element_name=H,	sigma=2.68,	epsilon=0.024,	sigma14=2.68,	epsilon14=0.024,	mass=1.008,	free=3,	charge=0;
+	particle:	particle_type=OHL,	element_name=O,	sigma=3.54,	epsilon=0.1521,	sigma14=3.54,	epsilon14=0.1521,	mass=15.9994,	free=3,	charge=0;
+	particle:	particle_type=OC305A,	element_name=O,	sigma=3.3,	epsilon=0.1,	sigma14=3.3,	epsilon14=0.1,	mass=15.9994,	free=3,	charge=0;
+	particle:	particle_type=CC325B,	element_name=C,	sigma=4.04,	epsilon=0.06,	sigma14=3.8,	epsilon14=0.01,	mass=12.011,	free=3,	charge=0;
+	particle:	particle_type=NH3L,	element_name=N,	sigma=3.7,	epsilon=0.2,	sigma14=3.7,	epsilon14=0.2,	mass=14.007,	free=3,	charge=0;
+	particle:	particle_type=HL,	element_name=H,	sigma=1.4,	epsilon=0.046,	sigma14=1.4,	epsilon14=0.046,	mass=1.008,	free=3,	charge=0;
+	particle:	particle_type=CEL1,	element_name=C,	sigma=4.18,	epsilon=0.068,	sigma14=4.18,	epsilon14=0.068,	mass=12.011,	free=3,	charge=0;
+	particle:	particle_type=CTL1,	element_name=C,	sigma=4.55,	epsilon=0.02,	sigma14=3.8,	epsilon14=0.01,	mass=12.011,	free=3,	charge=0;
+	particle:	particle_type=HAL2,	element_name=H,	sigma=2.68,	epsilon=0.028,	sigma14=2.68,	epsilon14=0.028,	mass=1.008,	free=3,	charge=0;
+	particle:	particle_type=OCL,	element_name=O,	sigma=3.4,	epsilon=0.12,	sigma14=3.4,	epsilon14=0.12,	mass=15.9994,	free=3,	charge=0;
+	particle:	particle_type=MG,	element_name=MG,	sigma=2.37,	epsilon=0.015,	sigma14=2.37,	epsilon14=0.015,	mass=24.305,	free=3,	charge=0;
+	particle:	particle_type=OC30A,	element_name=O,	sigma=3.3,	epsilon=0.1,	sigma14=3.3,	epsilon14=0.1,	mass=15.9994,	free=3,	charge=0;
+	particle:	particle_type=HAL3,	element_name=H,	sigma=2.68,	epsilon=0.024,	sigma14=2.68,	epsilon14=0.024,	mass=1.008,	free=3,	charge=0;
+	particle:	particle_type=HCA2,	element_name=H,	sigma=2.68,	epsilon=0.035,	sigma14=2.68,	epsilon14=0.035,	mass=1.008,	free=3,	charge=0;
+	particle:	particle_type=PL,	element_name=P,	sigma=4.3,	epsilon=0.585,	sigma14=4.3,	epsilon14=0.585,	mass=30.974,	free=3,	charge=0;
+	particle:	particle_type=HCA1,	element_name=H,	sigma=2.68,	epsilon=0.045,	sigma14=2.68,	epsilon14=0.045,	mass=1.008,	free=3,	charge=0;
+	particle:	particle_type=HCL,	element_name=H,	sigma=0.449,	epsilon=0.046,	sigma14=0.449,	epsilon14=0.046,	mass=1.008,	free=3,	charge=0;
+	particle:	particle_type=CC325A,	element_name=C,	sigma=4.04,	epsilon=0.06,	sigma14=3.8,	epsilon14=0.01,	mass=12.011,	free=3,	charge=0;
+	particle:	particle_type=CTL2,	element_name=C,	sigma=4.02,	epsilon=0.056,	sigma14=3.8,	epsilon14=0.01,	mass=12.011,	free=3,	charge=0;
+	particle:	particle_type=POT,	element_name=K,	sigma=3.5275,	epsilon=0.087,	sigma14=3.5275,	epsilon14=0.087,	mass=39.102,	free=3,	charge=0;
+	particle:	particle_type=CL,	element_name=C,	sigma=4,	epsilon=0.07,	sigma14=4,	epsilon14=0.07,	mass=12.011,	free=3,	charge=0;
+	};
+bonds	{
+	bond:	particle_type1=CC30A,	particle_type2=CC32A,	bond_type=harmonic,	k_b=222.5,	r_0=1.538,	k=0,	e_0=0;
+	bond:	particle_type1=CC30A,	particle_type2=CC33A,	bond_type=harmonic,	k_b=222.5,	r_0=1.538,	k=0,	e_0=0;
+	bond:	particle_type1=HEL2,	particle_type2=CEL2,	bond_type=harmonic,	k_b=365,	r_0=1.1,	k=0,	e_0=0;
+	bond:	particle_type1=CEL2,	particle_type2=CEL2,	bond_type=harmonic,	k_b=510,	r_0=1.33,	k=0,	e_0=0;
+	bond:	particle_type1=CTL3,	particle_type2=CTL3,	bond_type=harmonic,	k_b=222.5,	r_0=1.53,	k=0,	e_0=0;
+	bond:	particle_type1=CTL3,	particle_type2=HAL3,	bond_type=harmonic,	k_b=322,	r_0=1.111,	k=0,	e_0=0;
+	bond:	particle_type1=CTL3,	particle_type2=OSL,	bond_type=harmonic,	k_b=340,	r_0=1.43,	k=0,	e_0=0;
+	bond:	particle_type1=CTL3,	particle_type2=CL,	bond_type=harmonic,	k_b=200,	r_0=1.522,	k=0,	e_0=0;
+	bond:	particle_type1=OBL,	particle_type2=CL,	bond_type=harmonic,	k_b=750,	r_0=1.22,	k=0,	e_0=0;
+	bond:	particle_type1=OHL,	particle_type2=CTL3,	bond_type=harmonic,	k_b=428,	r_0=1.42,	k=0,	e_0=0;
+	bond:	particle_type1=OHL,	particle_type2=CTL2,	bond_type=harmonic,	k_b=428,	r_0=1.42,	k=0,	e_0=0;
+	bond:	particle_type1=OHL,	particle_type2=CTL1,	bond_type=harmonic,	k_b=428,	r_0=1.42,	k=0,	e_0=0;
+	bond:	particle_type1=OHL,	particle_type2=CL,	bond_type=harmonic,	k_b=230,	r_0=1.4,	k=0,	e_0=0;
+	bond:	particle_type1=OHL,	particle_type2=PL,	bond_type=harmonic,	k_b=237,	r_0=1.59,	k=0,	e_0=0;
+	bond:	particle_type1=HT,	particle_type2=HT,	bond_type=harmonic,	k_b=0,	r_0=1.5139,	k=0,	e_0=0;
+	bond:	particle_type1=HT,	particle_type2=OT,	bond_type=harmonic,	k_b=450,	r_0=0.9572,	k=0,	e_0=0;
+	bond:	particle_type1=CC325B,	particle_type2=OC305A,	bond_type=harmonic,	k_b=350,	r_0=1.425,	k=0,	e_0=0;
+	bond:	particle_type1=CC325B,	particle_type2=HCA25A,	bond_type=harmonic,	k_b=307,	r_0=1.1,	k=0,	e_0=0;
+	bond:	particle_type1=CC325B,	particle_type2=CC325B,	bond_type=harmonic,	k_b=195,	r_0=1.518,	k=0,	e_0=0;
+	bond:	particle_type1=CC325B,	particle_type2=CC33A,	bond_type=harmonic,	k_b=222.5,	r_0=1.528,	k=0,	e_0=0;
+	bond:	particle_type1=NTL,	particle_type2=CTL5,	bond_type=harmonic,	k_b=215,	r_0=1.51,	k=0,	e_0=0;
+	bond:	particle_type1=NTL,	particle_type2=CTL2,	bond_type=harmonic,	k_b=215,	r_0=1.51,	k=0,	e_0=0;
+	bond:	particle_type1=HOL,	particle_type2=OHL,	bond_type=harmonic,	k_b=545,	r_0=0.96,	k=0,	e_0=0;
+	bond:	particle_type1=CC326A,	particle_type2=CC326A,	bond_type=harmonic,	k_b=222.5,	r_0=1.53,	k=0,	e_0=0;
+	bond:	particle_type1=CC326A,	particle_type2=OC30A,	bond_type=harmonic,	k_b=360,	r_0=1.415,	k=0,	e_0=0;
+	bond:	particle_type1=CC326A,	particle_type2=HCA2,	bond_type=harmonic,	k_b=309,	r_0=1.111,	k=0,	e_0=0;
+	bond:	particle_type1=NH3L,	particle_type2=HCL,	bond_type=harmonic,	k_b=410,	r_0=1.04,	k=0,	e_0=0;
+	bond:	particle_type1=NH3L,	particle_type2=CTL2,	bond_type=harmonic,	k_b=261,	r_0=1.51,	k=0,	e_0=0;
+	bond:	particle_type1=CC33A,	particle_type2=CC33A,	bond_type=harmonic,	k_b=222.5,	r_0=1.53,	k=0,	e_0=0;
+	bond:	particle_type1=CC33A,	particle_type2=HCA3,	bond_type=harmonic,	k_b=322,	r_0=1.111,	k=0,	e_0=0;
+	bond:	particle_type1=CC33A,	particle_type2=OC30A,	bond_type=harmonic,	k_b=360,	r_0=1.415,	k=0,	e_0=0;
+	bond:	particle_type1=CEL1,	particle_type2=CEL2,	bond_type=harmonic,	k_b=500,	r_0=1.342,	k=0,	e_0=0;
+	bond:	particle_type1=CEL1,	particle_type2=CTL3,	bond_type=harmonic,	k_b=383,	r_0=1.504,	k=0,	e_0=0;
+	bond:	particle_type1=CEL1,	particle_type2=CEL1,	bond_type=harmonic,	k_b=440,	r_0=1.34,	k=0,	e_0=0;
+	bond:	particle_type1=CEL1,	particle_type2=CTL2,	bond_type=harmonic,	k_b=365,	r_0=1.502,	k=0,	e_0=0;
+	bond:	particle_type1=CTL1,	particle_type2=CTL3,	bond_type=harmonic,	k_b=222.5,	r_0=1.538,	k=0,	e_0=0;
+	bond:	particle_type1=CTL1,	particle_type2=CTL2,	bond_type=harmonic,	k_b=222.5,	r_0=1.538,	k=0,	e_0=0;
+	bond:	particle_type1=CTL1,	particle_type2=CTL1,	bond_type=harmonic,	k_b=222.5,	r_0=1.5,	k=0,	e_0=0;
+	bond:	particle_type1=CTL1,	particle_type2=OSL,	bond_type=harmonic,	k_b=340,	r_0=1.43,	k=0,	e_0=0;
+	bond:	particle_type1=CTL1,	particle_type2=CL,	bond_type=harmonic,	k_b=200,	r_0=1.522,	k=0,	e_0=0;
+	bond:	particle_type1=CTL1,	particle_type2=HAL1,	bond_type=harmonic,	k_b=309,	r_0=1.111,	k=0,	e_0=0;
+	bond:	particle_type1=CC32A,	particle_type2=CC32A,	bond_type=harmonic,	k_b=222.5,	r_0=1.53,	k=0,	e_0=0;
+	bond:	particle_type1=CC32A,	particle_type2=CC33A,	bond_type=harmonic,	k_b=222.5,	r_0=1.528,	k=0,	e_0=0;
+	bond:	particle_type1=CC32A,	particle_type2=OC30A,	bond_type=harmonic,	k_b=360,	r_0=1.415,	k=0,	e_0=0;
+	bond:	particle_type1=CC32A,	particle_type2=HCA2,	bond_type=harmonic,	k_b=309,	r_0=1.111,	k=0,	e_0=0;
+	bond:	particle_type1=O2L,	particle_type2=PL,	bond_type=harmonic,	k_b=580,	r_0=1.48,	k=0,	e_0=0;
+	bond:	particle_type1=CC31A,	particle_type2=CC32A,	bond_type=harmonic,	k_b=222.5,	r_0=1.538,	k=0,	e_0=0;
+	bond:	particle_type1=CC31A,	particle_type2=HCA1,	bond_type=harmonic,	k_b=309,	r_0=1.111,	k=0,	e_0=0;
+	bond:	particle_type1=CC31A,	particle_type2=CC33A,	bond_type=harmonic,	k_b=222.5,	r_0=1.538,	k=0,	e_0=0;
+	bond:	particle_type1=CC31A,	particle_type2=CC31A,	bond_type=harmonic,	k_b=222.5,	r_0=1.5,	k=0,	e_0=0;
+	bond:	particle_type1=OCL,	particle_type2=CL,	bond_type=harmonic,	k_b=525,	r_0=1.26,	k=0,	e_0=0;
+	bond:	particle_type1=OSL,	particle_type2=CL,	bond_type=harmonic,	k_b=150,	r_0=1.334,	k=0,	e_0=0;
+	bond:	particle_type1=OSL,	particle_type2=PL,	bond_type=harmonic,	k_b=270,	r_0=1.6,	k=0,	e_0=0;
+	bond:	particle_type1=CTL5,	particle_type2=HL,	bond_type=harmonic,	k_b=300,	r_0=1.08,	k=0,	e_0=0;
+	bond:	particle_type1=CC325A,	particle_type2=HCA25A,	bond_type=harmonic,	k_b=307,	r_0=1.116,	k=0,	e_0=0;
+	bond:	particle_type1=CC325A,	particle_type2=CC325A,	bond_type=harmonic,	k_b=195,	r_0=1.548,	k=0,	e_0=0;
+	bond:	particle_type1=HEL1,	particle_type2=CEL1,	bond_type=harmonic,	k_b=360.5,	r_0=1.1,	k=0,	e_0=0;
+	bond:	particle_type1=CTL2,	particle_type2=CTL3,	bond_type=harmonic,	k_b=222.5,	r_0=1.528,	k=0,	e_0=0;
+	bond:	particle_type1=CTL2,	particle_type2=HL,	bond_type=harmonic,	k_b=300,	r_0=1.08,	k=0,	e_0=0;
+	bond:	particle_type1=CTL2,	particle_type2=CTL2,	bond_type=harmonic,	k_b=222.5,	r_0=1.53,	k=0,	e_0=0;
+	bond:	particle_type1=CTL2,	particle_type2=OSL,	bond_type=harmonic,	k_b=340,	r_0=1.43,	k=0,	e_0=0;
+	bond:	particle_type1=CTL2,	particle_type2=CL,	bond_type=harmonic,	k_b=200,	r_0=1.522,	k=0,	e_0=0;
+	bond:	particle_type1=CTL2,	particle_type2=HAL2,	bond_type=harmonic,	k_b=309,	r_0=1.111,	k=0,	e_0=0;
+	bond:	particle_type1=SL,	particle_type2=O2L,	bond_type=harmonic,	k_b=540,	r_0=1.448,	k=0,	e_0=0;
+	bond:	particle_type1=SL,	particle_type2=OSL,	bond_type=harmonic,	k_b=250,	r_0=1.575,	k=0,	e_0=0;
+	bond:	particle_type1=CC32A,	particle_type2=OSL,	bond_type=harmonic,	k_b=349.86,	r_0=1.4225,	k=0,	e_0=0;
+	bond:	particle_type1=CC32A,	particle_type2=CTL2,	bond_type=harmonic,	k_b=222.5,	r_0=1.53,	k=0,	e_0=0;
+	bond:	particle_type1=CTL2,	particle_type2=OC30A,	bond_type=harmonic,	k_b=360,	r_0=1.415,	k=0,	e_0=0;
+	};
+angles	{
+	angle:	particle_type1=CC30A,	particle_type2=CC32A,	particle_type3=CC32A,	angle_type=SongHiLee,	k_th=58.35,	theta_0=113.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC30A,	particle_type2=CC32A,	particle_type3=CC33A,	angle_type=SongHiLee,	k_th=58.35,	theta_0=113.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CEL2,	particle_type2=CEL1,	particle_type3=CTL3,	angle_type=harmonic,	k_th=47,	theta_0=125.2,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CEL2,	particle_type2=CEL1,	particle_type3=CTL2,	angle_type=harmonic,	k_th=48,	theta_0=126,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL3,	particle_type2=CTL2,	particle_type3=CL,	angle_type=harmonic,	k_th=52,	theta_0=108,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL3,	particle_type2=OSL,	particle_type3=SL,	angle_type=SongHiLee,	k_th=15,	theta_0=109,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL3,	particle_type2=OSL,	particle_type3=PL,	angle_type=SongHiLee,	k_th=20,	theta_0=120,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OBL,	particle_type2=CL,	particle_type3=CTL3,	angle_type=SongHiLee,	k_th=70,	theta_0=125,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OBL,	particle_type2=CL,	particle_type3=CTL2,	angle_type=SongHiLee,	k_th=70,	theta_0=125,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OBL,	particle_type2=CL,	particle_type3=CTL1,	angle_type=SongHiLee,	k_th=70,	theta_0=125,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HT,	particle_type2=OT,	particle_type3=HT,	angle_type=harmonic,	k_th=55,	theta_0=104.52,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA25A,	particle_type2=CC325B,	particle_type3=OC305A,	angle_type=harmonic,	k_th=70,	theta_0=107.3,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA25A,	particle_type2=CC325B,	particle_type3=HCA25A,	angle_type=SongHiLee,	k_th=38.5,	theta_0=106.8,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA25A,	particle_type2=CC325B,	particle_type3=CC325B,	angle_type=SongHiLee,	k_th=35,	theta_0=111.4,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA25A,	particle_type2=CC325B,	particle_type3=CC33A,	angle_type=SongHiLee,	k_th=34.6,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA25A,	particle_type2=CC325A,	particle_type3=HCA25A,	angle_type=SongHiLee,	k_th=38.5,	theta_0=106.8,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA25A,	particle_type2=CC325A,	particle_type3=CC325A,	angle_type=SongHiLee,	k_th=35,	theta_0=111.4,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=NTL,	particle_type2=CTL5,	particle_type3=HL,	angle_type=SongHiLee,	k_th=40,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=NTL,	particle_type2=CTL2,	particle_type3=CTL3,	angle_type=harmonic,	k_th=67.7,	theta_0=115,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=NTL,	particle_type2=CTL2,	particle_type3=HL,	angle_type=SongHiLee,	k_th=40,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=NTL,	particle_type2=CTL2,	particle_type3=CTL2,	angle_type=harmonic,	k_th=67.7,	theta_0=115,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HOL,	particle_type2=OHL,	particle_type3=CTL3,	angle_type=harmonic,	k_th=57.5,	theta_0=106,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HOL,	particle_type2=OHL,	particle_type3=CTL2,	angle_type=harmonic,	k_th=57.5,	theta_0=106,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HOL,	particle_type2=OHL,	particle_type3=CTL1,	angle_type=harmonic,	k_th=57.5,	theta_0=106,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HOL,	particle_type2=OHL,	particle_type3=CL,	angle_type=harmonic,	k_th=55,	theta_0=115,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HOL,	particle_type2=OHL,	particle_type3=PL,	angle_type=SongHiLee,	k_th=30,	theta_0=115,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC326A,	particle_type2=CC326A,	particle_type3=CC326A,	angle_type=SongHiLee,	k_th=58.35,	theta_0=112,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC326A,	particle_type2=OC30A,	particle_type3=CC326A,	angle_type=harmonic,	k_th=95,	theta_0=109.7,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC33A,	particle_type2=CC32A,	particle_type3=CC33A,	angle_type=SongHiLee,	k_th=53.35,	theta_0=114,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC33A,	particle_type2=CC30A,	particle_type3=CC33A,	angle_type=SongHiLee,	k_th=53.35,	theta_0=114,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC33A,	particle_type2=CC31A,	particle_type3=CC32A,	angle_type=SongHiLee,	k_th=53.35,	theta_0=114,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC33A,	particle_type2=CC31A,	particle_type3=CC33A,	angle_type=SongHiLee,	k_th=53.35,	theta_0=114,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC33A,	particle_type2=OC30A,	particle_type3=CC32A,	angle_type=harmonic,	k_th=95,	theta_0=109.7,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC33A,	particle_type2=OC30A,	particle_type3=CC33A,	angle_type=harmonic,	k_th=95,	theta_0=109.7,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC32A,	particle_type2=CC32A,	particle_type3=CC32A,	angle_type=SongHiLee,	k_th=58.35,	theta_0=113.6,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC32A,	particle_type2=CC32A,	particle_type3=CC33A,	angle_type=SongHiLee,	k_th=58,	theta_0=115,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC32A,	particle_type2=CC30A,	particle_type3=CC32A,	angle_type=SongHiLee,	k_th=58.35,	theta_0=113.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC32A,	particle_type2=CC31A,	particle_type3=CC32A,	angle_type=SongHiLee,	k_th=58.35,	theta_0=113.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC32A,	particle_type2=OC30A,	particle_type3=CC32A,	angle_type=harmonic,	k_th=95,	theta_0=109.7,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=O2L,	particle_type2=SL,	particle_type3=O2L,	angle_type=SongHiLee,	k_th=130,	theta_0=109.47,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=O2L,	particle_type2=SL,	particle_type3=OSL,	angle_type=harmonic,	k_th=85,	theta_0=98,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=O2L,	particle_type2=PL,	particle_type3=O2L,	angle_type=harmonic,	k_th=120,	theta_0=120,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=O2L,	particle_type2=PL,	particle_type3=OHL,	angle_type=harmonic,	k_th=98.9,	theta_0=108.23,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC31A,	particle_type2=CC32A,	particle_type3=CC32A,	angle_type=SongHiLee,	k_th=58.35,	theta_0=113.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC31A,	particle_type2=CC32A,	particle_type3=CC33A,	angle_type=SongHiLee,	k_th=58.35,	theta_0=113.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC31A,	particle_type2=CC32A,	particle_type3=CC31A,	angle_type=SongHiLee,	k_th=58.35,	theta_0=113.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC31A,	particle_type2=CC31A,	particle_type3=CC32A,	angle_type=SongHiLee,	k_th=58.35,	theta_0=113.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC31A,	particle_type2=CC31A,	particle_type3=CC33A,	angle_type=SongHiLee,	k_th=53.35,	theta_0=108.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC31A,	particle_type2=CC31A,	particle_type3=CC31A,	angle_type=SongHiLee,	k_th=53.35,	theta_0=111,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OSL,	particle_type2=CTL2,	particle_type3=CTL3,	angle_type=harmonic,	k_th=75.7,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OSL,	particle_type2=CTL2,	particle_type3=CTL2,	angle_type=harmonic,	k_th=75.7,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OSL,	particle_type2=CTL2,	particle_type3=CTL1,	angle_type=harmonic,	k_th=75.7,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OSL,	particle_type2=CTL1,	particle_type3=CTL3,	angle_type=harmonic,	k_th=75.7,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OSL,	particle_type2=CTL1,	particle_type3=CTL2,	angle_type=harmonic,	k_th=75.7,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OSL,	particle_type2=CL,	particle_type3=CTL3,	angle_type=SongHiLee,	k_th=55,	theta_0=109,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OSL,	particle_type2=CL,	particle_type3=CTL2,	angle_type=SongHiLee,	k_th=55,	theta_0=109,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OSL,	particle_type2=CL,	particle_type3=OBL,	angle_type=SongHiLee,	k_th=90,	theta_0=125.9,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OSL,	particle_type2=PL,	particle_type3=O2L,	angle_type=harmonic,	k_th=98.9,	theta_0=111.6,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OSL,	particle_type2=PL,	particle_type3=OSL,	angle_type=harmonic,	k_th=80,	theta_0=104.3,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OSL,	particle_type2=PL,	particle_type3=OHL,	angle_type=harmonic,	k_th=48.1,	theta_0=108,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL5,	particle_type2=NTL,	particle_type3=CTL5,	angle_type=SongHiLee,	k_th=60,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL5,	particle_type2=NTL,	particle_type3=CTL2,	angle_type=SongHiLee,	k_th=60,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HEL1,	particle_type2=CEL1,	particle_type3=CEL2,	angle_type=harmonic,	k_th=42,	theta_0=118,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HEL1,	particle_type2=CEL1,	particle_type3=CTL3,	angle_type=harmonic,	k_th=22,	theta_0=117,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HEL1,	particle_type2=CEL1,	particle_type3=CEL1,	angle_type=harmonic,	k_th=52,	theta_0=119.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HEL1,	particle_type2=CEL1,	particle_type3=CTL2,	angle_type=harmonic,	k_th=40,	theta_0=116,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL1,	particle_type2=CTL1,	particle_type3=CTL3,	angle_type=SongHiLee,	k_th=34.5,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL1,	particle_type2=CTL1,	particle_type3=CTL2,	angle_type=SongHiLee,	k_th=34.5,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL1,	particle_type2=CTL1,	particle_type3=CTL1,	angle_type=SongHiLee,	k_th=34.5,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL1,	particle_type2=CTL1,	particle_type3=OSL,	angle_type=harmonic,	k_th=60,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HEL2,	particle_type2=CEL2,	particle_type3=HEL2,	angle_type=harmonic,	k_th=19,	theta_0=119,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HEL2,	particle_type2=CEL2,	particle_type3=CEL2,	angle_type=harmonic,	k_th=55.5,	theta_0=120.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HEL2,	particle_type2=CEL2,	particle_type3=CEL1,	angle_type=harmonic,	k_th=45,	theta_0=120.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA3,	particle_type2=CC33A,	particle_type3=CC32A,	angle_type=SongHiLee,	k_th=34.6,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA3,	particle_type2=CC33A,	particle_type3=CC325B,	angle_type=SongHiLee,	k_th=34.6,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA3,	particle_type2=CC33A,	particle_type3=CC30A,	angle_type=SongHiLee,	k_th=33.43,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA3,	particle_type2=CC33A,	particle_type3=HCA3,	angle_type=SongHiLee,	k_th=35.5,	theta_0=108.4,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA3,	particle_type2=CC33A,	particle_type3=CC33A,	angle_type=SongHiLee,	k_th=37.5,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA3,	particle_type2=CC33A,	particle_type3=CC31A,	angle_type=SongHiLee,	k_th=33.43,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA3,	particle_type2=CC33A,	particle_type3=OC30A,	angle_type=harmonic,	k_th=60,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OHL,	particle_type2=CTL3,	particle_type3=HAL3,	angle_type=harmonic,	k_th=45.9,	theta_0=108.89,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OHL,	particle_type2=CTL2,	particle_type3=CTL3,	angle_type=harmonic,	k_th=75.7,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OHL,	particle_type2=CTL2,	particle_type3=CTL2,	angle_type=harmonic,	k_th=75.7,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OHL,	particle_type2=CTL2,	particle_type3=CTL1,	angle_type=harmonic,	k_th=75.7,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OHL,	particle_type2=CTL2,	particle_type3=HAL2,	angle_type=harmonic,	k_th=45.9,	theta_0=108.89,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OHL,	particle_type2=CTL1,	particle_type3=CTL2,	angle_type=harmonic,	k_th=75.7,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OHL,	particle_type2=CTL1,	particle_type3=HAL1,	angle_type=harmonic,	k_th=45.9,	theta_0=108.89,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OHL,	particle_type2=CL,	particle_type3=CTL3,	angle_type=harmonic,	k_th=55,	theta_0=110.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OHL,	particle_type2=CL,	particle_type3=CTL2,	angle_type=harmonic,	k_th=55,	theta_0=110.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OHL,	particle_type2=CL,	particle_type3=OBL,	angle_type=SongHiLee,	k_th=50,	theta_0=123,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OC305A,	particle_type2=CC325B,	particle_type3=CC325B,	angle_type=harmonic,	k_th=45,	theta_0=111.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OC305A,	particle_type2=CC325B,	particle_type3=CC33A,	angle_type=harmonic,	k_th=45,	theta_0=111.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC325B,	particle_type2=OC305A,	particle_type3=CC325B,	angle_type=harmonic,	k_th=95,	theta_0=111,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC325B,	particle_type2=CC325B,	particle_type3=CC325B,	angle_type=SongHiLee,	k_th=58,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC325B,	particle_type2=CC325B,	particle_type3=CC33A,	angle_type=SongHiLee,	k_th=58,	theta_0=115,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=NH3L,	particle_type2=CTL2,	particle_type3=CTL2,	angle_type=harmonic,	k_th=67.7,	theta_0=110,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=NH3L,	particle_type2=CTL2,	particle_type3=HAL2,	angle_type=SongHiLee,	k_th=45,	theta_0=107.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HL,	particle_type2=CTL5,	particle_type3=HL,	angle_type=SongHiLee,	k_th=24,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HL,	particle_type2=CTL2,	particle_type3=CTL3,	angle_type=SongHiLee,	k_th=33.43,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HL,	particle_type2=CTL2,	particle_type3=HL,	angle_type=SongHiLee,	k_th=24,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HL,	particle_type2=CTL2,	particle_type3=CTL2,	angle_type=SongHiLee,	k_th=33.43,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CEL1,	particle_type2=CEL1,	particle_type3=CTL3,	angle_type=harmonic,	k_th=48,	theta_0=123.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CEL1,	particle_type2=CEL1,	particle_type3=CTL2,	angle_type=harmonic,	k_th=48,	theta_0=123.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CEL1,	particle_type2=CTL2,	particle_type3=CTL3,	angle_type=harmonic,	k_th=32,	theta_0=112.2,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CEL1,	particle_type2=CTL2,	particle_type3=CTL2,	angle_type=harmonic,	k_th=32,	theta_0=112.2,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL1,	particle_type2=CTL2,	particle_type3=CTL3,	angle_type=SongHiLee,	k_th=58.35,	theta_0=113.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL1,	particle_type2=CTL2,	particle_type3=CTL2,	angle_type=SongHiLee,	k_th=58.35,	theta_0=113.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL1,	particle_type2=CTL2,	particle_type3=CTL1,	angle_type=SongHiLee,	k_th=58.35,	theta_0=113.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL1,	particle_type2=CTL1,	particle_type3=CTL3,	angle_type=SongHiLee,	k_th=53.35,	theta_0=108.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL1,	particle_type2=CTL1,	particle_type3=CTL2,	angle_type=SongHiLee,	k_th=58.35,	theta_0=113.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL1,	particle_type2=CTL1,	particle_type3=CTL1,	angle_type=SongHiLee,	k_th=53.35,	theta_0=111,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL2,	particle_type2=CTL2,	particle_type3=CTL3,	angle_type=SongHiLee,	k_th=34.6,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL2,	particle_type2=CTL2,	particle_type3=CEL1,	angle_type=harmonic,	k_th=45,	theta_0=111.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL2,	particle_type2=CTL2,	particle_type3=CTL2,	angle_type=SongHiLee,	k_th=26.5,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL2,	particle_type2=CTL2,	particle_type3=CTL1,	angle_type=SongHiLee,	k_th=26.5,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL2,	particle_type2=CTL2,	particle_type3=OSL,	angle_type=harmonic,	k_th=60,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL2,	particle_type2=CTL2,	particle_type3=CL,	angle_type=SongHiLee,	k_th=33,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL2,	particle_type2=CTL2,	particle_type3=HAL2,	angle_type=SongHiLee,	k_th=35.5,	theta_0=109,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OCL,	particle_type2=CL,	particle_type3=OCL,	angle_type=SongHiLee,	k_th=100,	theta_0=124,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OCL,	particle_type2=CL,	particle_type3=CTL3,	angle_type=SongHiLee,	k_th=40,	theta_0=118,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OCL,	particle_type2=CL,	particle_type3=CTL2,	angle_type=SongHiLee,	k_th=40,	theta_0=118,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OC30A,	particle_type2=CC32A,	particle_type3=CC32A,	angle_type=harmonic,	k_th=45,	theta_0=111.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OC30A,	particle_type2=CC32A,	particle_type3=CC33A,	angle_type=harmonic,	k_th=45,	theta_0=111.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OC30A,	particle_type2=CC326A,	particle_type3=CC326A,	angle_type=harmonic,	k_th=45,	theta_0=111.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL3,	particle_type2=CTL3,	particle_type3=CTL3,	angle_type=SongHiLee,	k_th=37.5,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL3,	particle_type2=CTL3,	particle_type3=CEL1,	angle_type=harmonic,	k_th=42,	theta_0=111.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL3,	particle_type2=CTL3,	particle_type3=HAL3,	angle_type=SongHiLee,	k_th=35.5,	theta_0=108.4,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL3,	particle_type2=CTL3,	particle_type3=CTL2,	angle_type=SongHiLee,	k_th=34.6,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL3,	particle_type2=CTL3,	particle_type3=CTL1,	angle_type=SongHiLee,	k_th=33.43,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL3,	particle_type2=CTL3,	particle_type3=OSL,	angle_type=harmonic,	k_th=60,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL3,	particle_type2=CTL3,	particle_type3=CL,	angle_type=SongHiLee,	k_th=33,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA2,	particle_type2=CC32A,	particle_type3=CC32A,	angle_type=SongHiLee,	k_th=26.5,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA2,	particle_type2=CC32A,	particle_type3=CC30A,	angle_type=SongHiLee,	k_th=26.5,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA2,	particle_type2=CC32A,	particle_type3=CC33A,	angle_type=SongHiLee,	k_th=34.6,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA2,	particle_type2=CC32A,	particle_type3=CC31A,	angle_type=SongHiLee,	k_th=26.5,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA2,	particle_type2=CC32A,	particle_type3=OC30A,	angle_type=harmonic,	k_th=60,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA2,	particle_type2=CC32A,	particle_type3=HCA2,	angle_type=SongHiLee,	k_th=35.5,	theta_0=109,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA2,	particle_type2=CC326A,	particle_type3=CC326A,	angle_type=SongHiLee,	k_th=34.5,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA2,	particle_type2=CC326A,	particle_type3=OC30A,	angle_type=harmonic,	k_th=45,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA2,	particle_type2=CC326A,	particle_type3=HCA2,	angle_type=SongHiLee,	k_th=35.5,	theta_0=109,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA1,	particle_type2=CC31A,	particle_type3=CC32A,	angle_type=SongHiLee,	k_th=34.5,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA1,	particle_type2=CC31A,	particle_type3=CC33A,	angle_type=SongHiLee,	k_th=34.5,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA1,	particle_type2=CC31A,	particle_type3=CC31A,	angle_type=SongHiLee,	k_th=34.5,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCL,	particle_type2=NH3L,	particle_type3=HCL,	angle_type=harmonic,	k_th=41,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCL,	particle_type2=NH3L,	particle_type3=CTL2,	angle_type=SongHiLee,	k_th=33,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC325A,	particle_type2=CC325A,	particle_type3=CC325A,	angle_type=SongHiLee,	k_th=58,	theta_0=106,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL2,	particle_type2=CTL2,	particle_type3=CTL3,	angle_type=SongHiLee,	k_th=58,	theta_0=115,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL2,	particle_type2=CTL2,	particle_type3=CTL2,	angle_type=SongHiLee,	k_th=58.35,	theta_0=113.6,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL2,	particle_type2=CTL2,	particle_type3=CL,	angle_type=harmonic,	k_th=52,	theta_0=108,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL2,	particle_type2=CTL1,	particle_type3=CTL3,	angle_type=SongHiLee,	k_th=58.35,	theta_0=113.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL2,	particle_type2=CTL1,	particle_type3=CTL2,	angle_type=SongHiLee,	k_th=58.35,	theta_0=113.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL2,	particle_type2=OSL,	particle_type3=SL,	angle_type=SongHiLee,	k_th=15,	theta_0=109,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CTL2,	particle_type2=OSL,	particle_type3=PL,	angle_type=SongHiLee,	k_th=20,	theta_0=120,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CL,	particle_type2=OSL,	particle_type3=CTL3,	angle_type=SongHiLee,	k_th=40,	theta_0=109.6,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CL,	particle_type2=OSL,	particle_type3=CTL2,	angle_type=SongHiLee,	k_th=40,	theta_0=109.6,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CL,	particle_type2=OSL,	particle_type3=CTL1,	angle_type=SongHiLee,	k_th=40,	theta_0=109.6,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA2,	particle_type2=CC32A,	particle_type3=OSL,	angle_type=harmonic,	k_th=60,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HCA2,	particle_type2=CC32A,	particle_type3=CTL2,	angle_type=SongHiLee,	k_th=26.5,	theta_0=110.1,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OC30A,	particle_type2=CC32A,	particle_type3=CTL2,	angle_type=harmonic,	k_th=45,	theta_0=111.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC32A,	particle_type2=OSL,	particle_type3=SL,	angle_type=SongHiLee,	k_th=15,	theta_0=109,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=CC32A,	particle_type2=OC30A,	particle_type3=CTL2,	angle_type=harmonic,	k_th=95,	theta_0=109.7,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OC30A,	particle_type2=CTL2,	particle_type3=CTL2,	angle_type=harmonic,	k_th=45,	theta_0=111.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=HAL2,	particle_type2=CTL2,	particle_type3=OC30A,	angle_type=harmonic,	k_th=60,	theta_0=109.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	angle:	particle_type1=OSL,	particle_type2=CC32A,	particle_type3=CC32A,	angle_type=harmonic,	k_th=45,	theta_0=111.5,	k_1=39.36892,	k_2=21.65365,	k=0,	cos_theta_0=0,	k_ub=16.0521,	S_0=2.561;
+	};
+torsions	{
+	torsion:	particle_type1=CC30A,	particle_type2=CC32A,	particle_type3=CC32A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC30A,	particle_type2=CC32A,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CEL2,	particle_type2=CEL1,	particle_type3=CTL3,	particle_type4=HAL3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CEL2,	particle_type2=CEL1,	particle_type3=CTL2,	particle_type4=CTL3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CEL2,	particle_type2=CEL1,	particle_type3=CTL2,	particle_type4=CTL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CEL2,	particle_type2=CEL1,	particle_type3=CTL2,	particle_type4=HAL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA3,	particle_type2=CC33A,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA3,	particle_type2=CC33A,	particle_type3=OC30A,	particle_type4=CC32A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA3,	particle_type2=CC33A,	particle_type3=OC30A,	particle_type4=CC33A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CTL3,	particle_type2=CEL1,	particle_type3=CEL2,	particle_type4=HEL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=2,	delta_1=0;
+	torsion:	particle_type1=CTL3,	particle_type2=CEL1,	particle_type3=CEL1,	particle_type4=HEL1,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=2,	delta_1=0;
+	torsion:	particle_type1=CTL3,	particle_type2=CTL2,	particle_type3=CTL2,	particle_type4=CTL3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=3,	k_1=0,	n_1=2,	delta_1=0,	k_2=0,	n_2=2,	delta_2=0,	k_3=0,	n_3=2,	delta_3=0;
+	torsion:	particle_type1=CTL3,	particle_type2=CTL2,	particle_type3=CL,	particle_type4=OSL,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0;
+	torsion:	particle_type1=CTL3,	particle_type2=CTL2,	particle_type3=OSL,	particle_type4=CL,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=1,	delta_1=0;
+	torsion:	particle_type1=CTL3,	particle_type2=OSL,	particle_type3=SL,	particle_type4=O2L,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CTL3,	particle_type2=CTL1,	particle_type3=OSL,	particle_type4=CL,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=1,	delta_1=0;
+	torsion:	particle_type1=OBL,	particle_type2=CL,	particle_type3=CTL3,	particle_type4=HAL3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=6,	delta_1=0;
+	torsion:	particle_type1=OBL,	particle_type2=CL,	particle_type3=CTL2,	particle_type4=HAL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=6,	delta_1=0;
+	torsion:	particle_type1=OBL,	particle_type2=CL,	particle_type3=OSL,	particle_type4=CTL3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0;
+	torsion:	particle_type1=OBL,	particle_type2=CL,	particle_type3=OSL,	particle_type4=CTL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0;
+	torsion:	particle_type1=OBL,	particle_type2=CL,	particle_type3=OSL,	particle_type4=CTL1,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0;
+	torsion:	particle_type1=OHL,	particle_type2=PL,	particle_type3=OSL,	particle_type4=CTL3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=2,	delta_1=0,	k_2=0,	n_2=2,	delta_2=0;
+	torsion:	particle_type1=OHL,	particle_type2=PL,	particle_type3=OSL,	particle_type4=CTL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=2,	delta_1=0,	k_2=0,	n_2=2,	delta_2=0;
+	torsion:	particle_type1=OC305A,	particle_type2=CC325B,	particle_type3=CC325B,	particle_type4=CC325B,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=OC305A,	particle_type2=CC325B,	particle_type3=CC325B,	particle_type4=HCA25A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=OC305A,	particle_type2=CC325B,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC325B,	particle_type2=CC325B,	particle_type3=OC305A,	particle_type4=CC325B,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC325B,	particle_type2=CC325B,	particle_type3=CC325B,	particle_type4=CC325B,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC325B,	particle_type2=CC325B,	particle_type3=CC325B,	particle_type4=HCA25A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC325B,	particle_type2=CC325B,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA25A,	particle_type2=CC325B,	particle_type3=OC305A,	particle_type4=CC325B,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA25A,	particle_type2=CC325B,	particle_type3=CC325B,	particle_type4=HCA25A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA25A,	particle_type2=CC325B,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA25A,	particle_type2=CC325A,	particle_type3=CC325A,	particle_type4=HCA25A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=NTL,	particle_type2=CTL2,	particle_type3=CTL2,	particle_type4=OSL,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0;
+	torsion:	particle_type1=NTL,	particle_type2=CTL2,	particle_type3=CTL2,	particle_type4=OHL,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0;
+	torsion:	particle_type1=CC326A,	particle_type2=CC326A,	particle_type3=CC326A,	particle_type4=CC326A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=4,	k_1=0,	n_1=2,	delta_1=0,	k_2=0,	n_2=2,	delta_2=0,	k_3=0,	n_3=2,	delta_3=0,	k_4=0,	n_4=2,	delta_4=0;
+	torsion:	particle_type1=CC326A,	particle_type2=CC326A,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC326A,	particle_type2=OC30A,	particle_type3=CC326A,	particle_type4=CC326A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=4,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0,	k_3=0,	n_3=1,	delta_3=0,	k_4=0,	n_4=1,	delta_4=0;
+	torsion:	particle_type1=CC326A,	particle_type2=OC30A,	particle_type3=CC326A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=NH3L,	particle_type2=CTL2,	particle_type3=CTL2,	particle_type4=OSL,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=1,	delta_1=0;
+	torsion:	particle_type1=NH3L,	particle_type2=CTL2,	particle_type3=CTL2,	particle_type4=OHL,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=1,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC32A,	particle_type3=CC32A,	particle_type4=CC32A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=4,	k_1=0,	n_1=5,	delta_1=0,	k_2=0,	n_2=5,	delta_2=0,	k_3=0,	n_3=5,	delta_3=0,	k_4=0,	n_4=5,	delta_4=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC32A,	particle_type3=CC32A,	particle_type4=CC33A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=6,	delta_1=0,	k_2=0,	n_2=6,	delta_2=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC32A,	particle_type3=CC32A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC32A,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC32A,	particle_type3=OC30A,	particle_type4=CC32A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC32A,	particle_type3=OC30A,	particle_type4=CC33A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC325B,	particle_type3=OC305A,	particle_type4=CC325B,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC325B,	particle_type3=CC325B,	particle_type4=HCA25A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC325B,	particle_type3=CC325B,	particle_type4=CC325B,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC325B,	particle_type3=CC325B,	particle_type4=CC33A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC30A,	particle_type3=CC32A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC30A,	particle_type3=CC32A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC326A,	particle_type3=CC326A,	particle_type4=CC326A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC326A,	particle_type3=CC326A,	particle_type4=CC33A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC326A,	particle_type3=CC326A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC31A,	particle_type3=CC32A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC31A,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC31A,	particle_type3=CC31A,	particle_type4=HCA1,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC325A,	particle_type3=CC325A,	particle_type4=HCA25A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC325A,	particle_type3=CC325A,	particle_type4=CC33A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC33A,	particle_type2=CC325A,	particle_type3=CC325A,	particle_type4=CC325A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CEL1,	particle_type2=CEL1,	particle_type3=CTL3,	particle_type4=HAL3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CEL1,	particle_type2=CEL1,	particle_type3=CTL2,	particle_type4=CTL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CEL1,	particle_type2=CEL1,	particle_type3=CTL2,	particle_type4=HAL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CTL1,	particle_type2=CTL2,	particle_type3=CL,	particle_type4=OSL,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0;
+	torsion:	particle_type1=HAL2,	particle_type2=CTL2,	particle_type3=CL,	particle_type4=OHL,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=6,	delta_1=0;
+	torsion:	particle_type1=CC32A,	particle_type2=CC32A,	particle_type3=CC32A,	particle_type4=CC32A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=4,	k_1=0,	n_1=5,	delta_1=0,	k_2=0,	n_2=5,	delta_2=0,	k_3=0,	n_3=5,	delta_3=0,	k_4=0,	n_4=5,	delta_4=0;
+	torsion:	particle_type1=CC32A,	particle_type2=CC32A,	particle_type3=CC32A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC32A,	particle_type2=CC32A,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC32A,	particle_type2=CC32A,	particle_type3=OC30A,	particle_type4=CC32A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=3,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0,	k_3=0,	n_3=1,	delta_3=0;
+	torsion:	particle_type1=CC32A,	particle_type2=CC32A,	particle_type3=OC30A,	particle_type4=CC33A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=3,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0,	k_3=0,	n_3=1,	delta_3=0;
+	torsion:	particle_type1=CC32A,	particle_type2=CC30A,	particle_type3=CC32A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC32A,	particle_type2=CC30A,	particle_type3=CC32A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC32A,	particle_type2=CC31A,	particle_type3=CC32A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC32A,	particle_type2=CC31A,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC32A,	particle_type2=CC31A,	particle_type3=CC31A,	particle_type4=HCA1,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=O2L,	particle_type2=PL,	particle_type3=OSL,	particle_type4=CTL3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=O2L,	particle_type2=PL,	particle_type3=OSL,	particle_type4=CTL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CEL2,	particle_type3=CEL2,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=2,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CTL5,	particle_type3=NTL,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CTL3,	particle_type3=CTL3,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CTL3,	particle_type3=OSL,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CTL3,	particle_type3=CL,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=6,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CTL3,	particle_type3=OHL,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CEL1,	particle_type3=CEL1,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0;
+	torsion:	particle_type1=X,	particle_type2=CTL2,	particle_type3=NTL,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CTL2,	particle_type3=NH3L,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CTL2,	particle_type3=CTL3,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CTL2,	particle_type3=CTL2,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CTL2,	particle_type3=OSL,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CTL2,	particle_type3=CL,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=6,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CTL2,	particle_type3=OHL,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CL,	particle_type3=OSL,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=2,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CL,	particle_type3=OHL,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=2,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CTL1,	particle_type3=CTL3,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CTL1,	particle_type3=CTL2,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CTL1,	particle_type3=CTL1,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CTL1,	particle_type3=OSL,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=CTL1,	particle_type3=OHL,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=X,	particle_type2=OHL,	particle_type3=PL,	particle_type4=X,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC31A,	particle_type2=CC32A,	particle_type3=CC32A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC31A,	particle_type2=CC32A,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC31A,	particle_type2=CC30A,	particle_type3=CC32A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC31A,	particle_type2=CC30A,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC31A,	particle_type2=CC31A,	particle_type3=CC32A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC31A,	particle_type2=CC31A,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC31A,	particle_type2=CC31A,	particle_type3=CC31A,	particle_type4=HCA1,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=OC30A,	particle_type2=CC32A,	particle_type3=CC32A,	particle_type4=CC32A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0;
+	torsion:	particle_type1=OC30A,	particle_type2=CC32A,	particle_type3=CC32A,	particle_type4=CC33A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0;
+	torsion:	particle_type1=OC30A,	particle_type2=CC32A,	particle_type3=CC32A,	particle_type4=OC30A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0;
+	torsion:	particle_type1=OC30A,	particle_type2=CC32A,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=OC30A,	particle_type2=CC326A,	particle_type3=CC326A,	particle_type4=CC326A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=4,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0,	k_3=0,	n_3=1,	delta_3=0,	k_4=0,	n_4=1,	delta_4=0;
+	torsion:	particle_type1=OC30A,	particle_type2=CC326A,	particle_type3=CC326A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=OC30A,	particle_type2=CC326A,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HAL3,	particle_type2=CTL3,	particle_type3=OSL,	particle_type4=SL,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HAL3,	particle_type2=CTL3,	particle_type3=CL,	particle_type4=OHL,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=6,	delta_1=0;
+	torsion:	particle_type1=HCA2,	particle_type2=CC32A,	particle_type3=CC32A,	particle_type4=OC30A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA2,	particle_type2=CC32A,	particle_type3=CC32A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA2,	particle_type2=CC32A,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA2,	particle_type2=CC32A,	particle_type3=OC30A,	particle_type4=CC32A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA2,	particle_type2=CC32A,	particle_type3=OC30A,	particle_type4=CC33A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA2,	particle_type2=CC326A,	particle_type3=CC326A,	particle_type4=CC326A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA2,	particle_type2=CC326A,	particle_type3=CC326A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA2,	particle_type2=CC326A,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=OSL,	particle_type2=CL,	particle_type3=CTL3,	particle_type4=HAL3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=6,	delta_1=0;
+	torsion:	particle_type1=OSL,	particle_type2=CL,	particle_type3=CTL2,	particle_type4=HAL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=6,	delta_1=0;
+	torsion:	particle_type1=OSL,	particle_type2=PL,	particle_type3=OSL,	particle_type4=CTL3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=3,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0,	k_3=0,	n_3=1,	delta_3=0;
+	torsion:	particle_type1=OSL,	particle_type2=PL,	particle_type3=OSL,	particle_type4=CTL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=3,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0,	k_3=0,	n_3=1,	delta_3=0;
+	torsion:	particle_type1=HCA1,	particle_type2=CC31A,	particle_type3=CC32A,	particle_type4=CC32A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA1,	particle_type2=CC31A,	particle_type3=CC32A,	particle_type4=CC33A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA1,	particle_type2=CC31A,	particle_type3=CC32A,	particle_type4=CC31A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA1,	particle_type2=CC31A,	particle_type3=CC32A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA1,	particle_type2=CC31A,	particle_type3=CC33A,	particle_type4=HCA3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA1,	particle_type2=CC31A,	particle_type3=CC31A,	particle_type4=HCA1,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC325A,	particle_type2=CC325A,	particle_type3=CC325A,	particle_type4=HCA25A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CC325A,	particle_type2=CC325A,	particle_type3=CC325A,	particle_type4=CC325A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HEL1,	particle_type2=CEL1,	particle_type3=CEL2,	particle_type4=HEL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=2,	delta_1=0;
+	torsion:	particle_type1=HEL1,	particle_type2=CEL1,	particle_type3=CTL3,	particle_type4=HAL3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HEL1,	particle_type2=CEL1,	particle_type3=CEL1,	particle_type4=HEL1,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=2,	delta_1=0;
+	torsion:	particle_type1=HEL1,	particle_type2=CEL1,	particle_type3=CTL2,	particle_type4=CTL3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HEL1,	particle_type2=CEL1,	particle_type3=CTL2,	particle_type4=CTL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HEL1,	particle_type2=CEL1,	particle_type3=CTL2,	particle_type4=HAL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CTL2,	particle_type2=CEL1,	particle_type3=CEL2,	particle_type4=HEL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=2,	delta_1=0;
+	torsion:	particle_type1=CTL2,	particle_type2=CTL2,	particle_type3=CTL2,	particle_type4=CTL3,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=3,	k_1=0,	n_1=2,	delta_1=0,	k_2=0,	n_2=2,	delta_2=0,	k_3=0,	n_3=2,	delta_3=0;
+	torsion:	particle_type1=CTL2,	particle_type2=CTL2,	particle_type3=CTL2,	particle_type4=CTL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=3,	k_1=0,	n_1=2,	delta_1=0,	k_2=0,	n_2=2,	delta_2=0,	k_3=0,	n_3=2,	delta_3=0;
+	torsion:	particle_type1=CTL2,	particle_type2=CTL2,	particle_type3=CL,	particle_type4=OSL,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0;
+	torsion:	particle_type1=CTL2,	particle_type2=CTL2,	particle_type3=OSL,	particle_type4=CL,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=1,	delta_1=0;
+	torsion:	particle_type1=CTL2,	particle_type2=OSL,	particle_type3=SL,	particle_type4=O2L,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CTL2,	particle_type2=CTL1,	particle_type3=OSL,	particle_type4=CL,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=1,	delta_1=0;
+	torsion:	particle_type1=CC32A,	particle_type2=OSL,	particle_type3=SL,	particle_type4=O2L,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CTL2,	particle_type2=CC32A,	particle_type3=OC30A,	particle_type4=CC32A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=3,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0,	k_3=0,	n_3=1,	delta_3=0;
+	torsion:	particle_type1=OC30A,	particle_type2=CC32A,	particle_type3=CTL2,	particle_type4=CTL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0;
+	torsion:	particle_type1=HAL2,	particle_type2=CTL2,	particle_type3=CC32A,	particle_type4=OC30A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA2,	particle_type2=CC32A,	particle_type3=CTL2,	particle_type4=HAL2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=CTL2,	particle_type2=CTL2,	particle_type3=CC32A,	particle_type4=HCA2,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=HCA2,	particle_type2=CC32A,	particle_type3=OSL,	particle_type4=SL,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	torsion:	particle_type1=OSL,	particle_type2=CC32A,	particle_type3=CC32A,	particle_type4=CC32A,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=2,	k_1=0,	n_1=1,	delta_1=0,	k_2=0,	n_2=1,	delta_2=0;
+	torsion:	particle_type1=HCA2,	particle_type2=CC32A,	particle_type3=CC32A,	particle_type4=OSL,	torsion_type=cosine,	k=0,	a0=0,	a1=0,	a2=0,	a3=0,	a4=0,	a5=0,	mult=1,	k_1=0,	n_1=3,	delta_1=0;
+	};
+impropers	{
+	improper:	particle_type1=HEL2,	particle_type2=HEL2,	particle_type3=CEL2,	particle_type4=CEL2,	improper_type=harmonic,	k_psi=3,	psi_0=0;
+	improper:	particle_type1=OCL,	particle_type2=X,	particle_type3=X,	particle_type4=CL,	improper_type=harmonic,	k_psi=96,	psi_0=0;
+	improper:	particle_type1=OBL,	particle_type2=X,	particle_type3=X,	particle_type4=CL,	improper_type=harmonic,	k_psi=100,	psi_0=0;
+	};
+nonbonded_2body_potentials	{
+	ljspline:	particle_type1=CC30A,	particle_type2=CC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=CEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=CTL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=OBL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=HT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=HCA25A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=NTL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=HOL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=CC326A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=CC33A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=NE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=CLA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=DUM,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=NA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=CC32A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=O2L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC30A,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=CEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=CTL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=OBL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=HT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=HCA25A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=NTL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=HOL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=CC326A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=CC33A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=NE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=CLA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=DUM,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=NA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=CC32A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=O2L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL2,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=CTL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=OBL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=HT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=HCA25A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=NTL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=HOL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=CC326A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=CC33A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=NE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=CLA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=DUM,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=NA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=CC32A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=O2L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL3,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=OBL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=HT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=HCA25A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=NTL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=HOL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=CC326A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=CC33A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=NE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=CLA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=DUM,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=NA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=CC32A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=O2L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OBL,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=HT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=HCA25A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=NTL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=HOL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=CC326A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=CC33A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=NE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=CLA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=DUM,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=NA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=CC32A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=O2L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HT,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=HCA25A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=NTL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=HOL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=CC326A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=CC33A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=NE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=CLA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=DUM,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=NA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=CC32A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=O2L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA25A,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=NTL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=HOL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=CC326A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=CC33A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=NE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=CLA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=DUM,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=NA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=CC32A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=O2L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NTL,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=HOL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=CC326A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=CC33A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=NE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=CLA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=DUM,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=NA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=CC32A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=O2L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HOL,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=CC326A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=CC33A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=NE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=CLA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=DUM,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=NA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=CC32A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=O2L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC326A,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=CC33A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=NE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=CLA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=DUM,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=NA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=CC32A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=O2L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC33A,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=NE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=CLA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=DUM,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=NA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=CC32A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=O2L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NE,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=CLA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=DUM,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=NA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=CC32A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=O2L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CLA,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=DUM,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=NA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=CC32A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=O2L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=DUM,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=NA,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=CC32A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=O2L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NA,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=CC32A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=O2L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC32A,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=O2L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=O2L,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=CC31A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC31A,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=OSL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OSL,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=CTL5,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL5,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=HEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL1,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=SL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=SL,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=OT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OT,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=HAL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL1,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=HEL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HEL2,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=HE,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HE,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=HCA3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA3,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=OHL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OHL,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=OC305A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC305A,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=CC325B,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325B,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=NH3L,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=NH3L,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HL,	particle_type2=HL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HL,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HL,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HL,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HL,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HL,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HL,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HL,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HL,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HL,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HL,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HL,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HL,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HL,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HL,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HL,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL1,	particle_type2=CEL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL1,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL1,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL1,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL1,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL1,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL1,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL1,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL1,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL1,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL1,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL1,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL1,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL1,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CEL1,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL1,	particle_type2=CTL1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL1,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL1,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL1,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL1,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL1,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL1,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL1,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL1,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL1,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL1,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL1,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL1,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL1,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL2,	particle_type2=HAL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL2,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL2,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL2,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL2,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL2,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL2,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL2,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL2,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL2,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL2,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL2,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL2,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OCL,	particle_type2=OCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OCL,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OCL,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OCL,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OCL,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OCL,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OCL,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OCL,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OCL,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OCL,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OCL,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OCL,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=MG,	particle_type2=MG,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=MG,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=MG,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=MG,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=MG,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=MG,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=MG,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=MG,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=MG,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=MG,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=MG,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC30A,	particle_type2=OC30A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC30A,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC30A,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC30A,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC30A,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC30A,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC30A,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC30A,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC30A,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=OC30A,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL3,	particle_type2=HAL3,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL3,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL3,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL3,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL3,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL3,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL3,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL3,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HAL3,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA2,	particle_type2=HCA2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA2,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA2,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA2,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA2,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA2,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA2,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA2,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=PL,	particle_type2=PL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=PL,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=PL,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=PL,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=PL,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=PL,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=PL,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA1,	particle_type2=HCA1,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA1,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA1,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA1,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA1,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCA1,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCL,	particle_type2=HCL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCL,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCL,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCL,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=HCL,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325A,	particle_type2=CC325A,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325A,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325A,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CC325A,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL2,	particle_type2=CTL2,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL2,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CTL2,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=POT,	particle_type2=POT,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=POT,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	ljspline:	particle_type1=CL,	particle_type2=CL,	r_cut=12.75,	r_l=11.3;
+	};
Index: tests/regression/Molecules/CreateMicelle/testsuite-molecules-create-micelle.at
===================================================================
--- tests/regression/Molecules/CreateMicelle/testsuite-molecules-create-micelle.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Molecules/CreateMicelle/testsuite-molecules-create-micelle.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,41 @@
+### create Micelle
+
+AT_SETUP([Molecules - Create micelle])
+AT_KEYWORDS([molecules create-micelle])
+
+file=tensid.data
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.data $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.potentials .], 0)
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --create-micelle 200 --position "0,0,10" --radius 50.], 0, [stdout], [stderr])
+AT_CHECK([grep "Shifting 194 copy of tenside molecule" stdout], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/post/tensid.data], 0, [ignore], [ignore])
+
+AT_CLEANUP
+
+
+AT_SETUP([Molecules - Create micelle with Undo])
+AT_KEYWORDS([molecules create-micelle undo])
+
+file=tensid.data
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.data $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.potentials .], 0)
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --create-micelle 200 --position "0,0,10" --radius 50. --undo], 0, [stdout], [stderr])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/$file], 0, [ignore], [ignore])
+
+AT_CLEANUP
+
+
+AT_SETUP([Molecules - Create micelle with Redo])
+AT_XFAIL_IF([/bin/true])
+AT_KEYWORDS([molecules create-micelle redo])
+
+file=tensid.data
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.data $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.potentials .], 0)
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --create-micelle 200 --position "0,0,10" --radius 50. --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/post/tensid.data], 0, [ignore], [ignore])
+
+AT_CLEANUP
Index: tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at
===================================================================
--- tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,12 +2,12 @@
 
 AT_SETUP([Molecules - Linear interpolation])
-AT_KEYWORDS([molecules,linear-interpolation-of-trajectories])
+AT_KEYWORDS([molecules linear-interpolation-of-trajectories])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/LinearInterpolationofTrajectories/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/LinearInterpolationofTrajectories/pre/test.conf $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms --linear-interpolation-of-trajectories --start-step 0 --interpolation-steps 9 --end-step 1 --id-mapping 1 -S teststep.conf], 0, [stdout], [stderr])
 AT_CHECK([fgrep -c 'Ion_Type1_1' teststep.conf], 0, [10
 ], [ignore])
-AT_CHECK([diff teststep.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/LinearInterpolationofTrajectories/post/teststep.conf], 0, [ignore], [ignore])
+AT_CHECK([diff teststep.conf ${abs_top_srcdir}/tests/regression/Molecules/LinearInterpolationofTrajectories/post/teststep.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at
===================================================================
--- tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,30 +2,30 @@
 
 AT_SETUP([Molecules - Rotate around origin])
-AT_KEYWORDS([molecules,rotate-around-origin])
+AT_KEYWORDS([molecules rotate-around-origin])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms --rotate-around-origin 90. --position "0,0,1"], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms --rotate-around-origin 180. --position "0,0,1"], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms --rotate-around-origin 360. --position "0,0,1"], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms --rotate-around-origin 20. --position "1,2,1"], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -33,29 +33,29 @@
 
 AT_SETUP([Molecules - Rotate around origin with Undo])
-AT_KEYWORDS([molecules,rotate-around-origin,undo])
+AT_KEYWORDS([molecules rotate-around-origin undo])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms --rotate-around-origin 90. --position "0,0,1" --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms --rotate-around-origin 180. --position "0,0,1" --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms --rotate-around-origin 360. --position "0,0,1" --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms --rotate-around-origin 20. --position "1,2,1" --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -63,30 +63,30 @@
 
 AT_SETUP([Molecules - Rotate around origin with Redo])
-AT_KEYWORDS([molecules,rotate-around-origin,redo])
+AT_KEYWORDS([molecules rotate-around-origin redo])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms --rotate-around-origin 90. --position "0,0,1" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms --rotate-around-origin 180. --position "0,0,1" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms --rotate-around-origin 360. --position "0,0,1" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms --rotate-around-origin 20. --position "1,2,1" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at
===================================================================
--- tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,30 +2,30 @@
 
 AT_SETUP([Molecules - Rotate around self])
-AT_KEYWORDS([molecules,rotate-around-self])
+AT_KEYWORDS([molecules rotate-around-self])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-molecules --rotate-around-self 90. --axis "0,0,1"], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-molecules --rotate-around-self 180. --axis "0,0,1"], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-molecules --rotate-around-self 360. --axis "0,0,1"], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-molecules --rotate-around-self 20. --axis "1,2,1"], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -33,29 +33,29 @@
 
 AT_SETUP([Molecules - Rotate around self with Undo])
-AT_KEYWORDS([molecules,rotate-around-self,undo])
+AT_KEYWORDS([molecules rotate-around-self undo])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-molecules --rotate-around-self 90. --axis "0,0,1" --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-molecules --rotate-around-self 180. --axis "0,0,1" --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-molecules --rotate-around-self 360. --axis "0,0,1" --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-molecules --rotate-around-self 20. --axis "1,2,1" --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -63,30 +63,30 @@
 
 AT_SETUP([Molecules - Rotate around self with Redo])
-AT_KEYWORDS([molecules,rotate-around-self,redo])
+AT_KEYWORDS([molecules rotate-around-self redo])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-molecules --rotate-around-self 90. --axis "0,0,1" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-molecules --rotate-around-self 180. --axis "0,0,1" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-molecules --rotate-around-self 360. --axis "0,0,1" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-molecules --rotate-around-self 20. --axis "1,2,1" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at
===================================================================
--- tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,29 +2,29 @@
 
 AT_SETUP([Molecules - Rotate to PAS])
-AT_KEYWORDS([molecules,rotate-to-principal-axis-system])
+AT_KEYWORDS([molecules rotate-to-principal-axis-system])
 
 file=test-rotated-z90.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
 
 file=test-rotated-z180.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
 
 file=test-rotated-z360.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
 
 file=test-rotated-xYz20.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -33,29 +33,29 @@
 AT_SETUP([Molecules - Rotate to PAS with Undo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([molecules,rotate-to-principal-axis-system,undo])
+AT_KEYWORDS([molecules rotate-to-principal-axis-system undo])
 
 file=test-rotated-z90.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz], 0, [ignore], [ignore])
 
 file=test-rotated-z180.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz], 0, [ignore], [ignore])
 
 file=test-rotated-z360.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz], 0, [ignore], [ignore])
 
 file=test-rotated-xYz20.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -64,29 +64,29 @@
 AT_SETUP([Molecules - Rotate to PAS with Redo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([molecules,rotate-to-principal-axis-system,redo])
+AT_KEYWORDS([molecules rotate-to-principal-axis-system redo])
 
 file=test-rotated-z90.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
 
 file=test-rotated-z180.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
 
 file=test-rotated-z360.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
 
 file=test-rotated-xYz20.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at
===================================================================
--- tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,10 +2,10 @@
 
 AT_SETUP([Molecules - Storing adjacency info])
-AT_KEYWORDS([molecules,save-adjacency])
+AT_KEYWORDS([molecules save-adjacency])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveAdjacency/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/SaveAdjacency/pre/test.conf $file], 0)
 AT_CHECK([../../molecuilder -i $file  -v 1 --select-all-atoms --create-adjacency --select-molecule-by-id 0 -J test.adj], 0, [stdout], [stderr])
-AT_CHECK([file=test.adj; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveAdjacency/post/test.adj], 0, [ignore], [ignore])
+AT_CHECK([file=test.adj; diff $file ${abs_top_srcdir}/tests/regression/Molecules/SaveAdjacency/post/test.adj], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at
===================================================================
--- tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,10 +2,10 @@
 
 AT_SETUP([Molecules - Storing bond info])
-AT_KEYWORDS([molecules,save-bonds])
+AT_KEYWORDS([molecules save-bonds])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveBonds/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/SaveBonds/pre/test.conf $file], 0)
 AT_CHECK([../../molecuilder -i $file  -v 1 --select-all-atoms --create-adjacency --select-molecule-by-id 0 -j test.dbond], 0, [stdout], [stderr])
-AT_CHECK([file=test.dbond; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveBonds/post/test.dbond], 0, [ignore], [ignore])
+AT_CHECK([file=test.dbond; diff $file ${abs_top_srcdir}/tests/regression/Molecules/SaveBonds/post/test.dbond], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at
===================================================================
--- tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,10 +2,10 @@
 
 AT_SETUP([Molecules - Save selected molecules])
-AT_KEYWORDS([molecules,save,selection,save-selected-molecules])
+AT_KEYWORDS([molecules save selection save-selected-molecules])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveSelectedMolecules/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/SaveSelectedMolecules/pre/test.xyz $file], 0)
 AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-order 1 -s testsave.xyz], 0, [stdout], [stderr])
-AT_CHECK([file=testsave.xyz; diff -I '.*Created by.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveSelectedMolecules/post/testsave.xyz], 0, [ignore], [ignore])
+AT_CHECK([file=testsave.xyz; diff -I '.*Created by.*' $file ${abs_top_srcdir}/tests/regression/Molecules/SaveSelectedMolecules/post/testsave.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at
===================================================================
--- tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,10 +2,10 @@
 
 AT_SETUP([Molecules - Storing temperature])
-AT_KEYWORDS([molecules,save-temperature])
+AT_KEYWORDS([molecules save-temperature])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveTemperature/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/SaveTemperature/pre/test.conf $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms --save-temperature test.ekin], 0, [stdout], [stderr])
-AT_CHECK([file=test.ekin; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveTemperature/post/test.ekin], 0, [ignore], [ignore])
+AT_CHECK([file=test.ekin; diff $file ${abs_top_srcdir}/tests/regression/Molecules/SaveTemperature/post/test.ekin], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at
===================================================================
--- tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,11 +2,11 @@
 
 AT_SETUP([Molecules - Translation with periodic boundaries])
-AT_KEYWORDS([molecules,translate-atoms])
+AT_KEYWORDS([molecules translate-atoms])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation-Periodic/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --select-molecules-atoms -t "-8., -8., -8." --periodic 1], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation-Periodic/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/post/test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -14,11 +14,11 @@
 
 AT_SETUP([Molecules - Translation with periodic boundaries with Undo])
-AT_KEYWORDS([molecules,translate-atoms,undo])
+AT_KEYWORDS([molecules translate-atoms undo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation-Periodic/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --select-molecules-atoms -t "-8., -8., -8." --periodic 1 --undo], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation-Periodic/post/test-undo.conf], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/post/test-undo.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -26,11 +26,11 @@
 
 AT_SETUP([Molecules - Translation with periodic boundaries with Redo])
-AT_KEYWORDS([molecules,translate-atoms,redo])
+AT_KEYWORDS([molecules translate-atoms redo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation-Periodic/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --select-molecules-atoms -t "-8., -8., -8." --periodic 1 --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation-Periodic/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/post/test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Molecules/Translation/testsuite-molecules-translation.at
===================================================================
--- tests/regression/Molecules/Translation/testsuite-molecules-translation.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Molecules/Translation/testsuite-molecules-translation.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,17 +2,17 @@
 
 AT_SETUP([Molecules - Translation])
-AT_KEYWORDS([molecules,translate-atoms])
+AT_KEYWORDS([molecules translate-atoms])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --periodic 0], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test.conf], 0, [ignore], [ignore])
 
 file=test2.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/pre/test2.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test2.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/post/test2.conf], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test2.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -20,17 +20,17 @@
 
 AT_SETUP([Molecules - Translation with Undo])
-AT_KEYWORDS([molecules,translate-atoms,undo])
+AT_KEYWORDS([molecules translate-atoms undo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --periodic 0 --undo], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/post/test-undo.conf], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test-undo.conf], 0, [ignore], [ignore])
 
 file=test2.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/pre/test2.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test2.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0 --undo], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/post/test2-undo.conf], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test2-undo.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -38,17 +38,17 @@
 
 AT_SETUP([Molecules - Translation with Redo])
-AT_KEYWORDS([molecules,translate-atoms,redo])
+AT_KEYWORDS([molecules translate-atoms redo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --periodic 0 --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test.conf], 0, [ignore], [ignore])
 
 file=test2.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/pre/test2.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test2.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0 --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/post/test2.conf], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test2.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at
===================================================================
--- tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,12 +2,12 @@
 
 AT_SETUP([Molecules - Verlet force integration])
-AT_KEYWORDS([molecules,verlet-integration])
+AT_KEYWORDS([molecules verlet-integration])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.conf $file], 0)
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.forces .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.forces .], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -16,12 +16,12 @@
 AT_SETUP([Molecules - Verlet force integration with Undo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([molecules,verlet-integration,undo])
+AT_KEYWORDS([molecules verlet-integration undo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.conf $file], 0)
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.forces .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.forces .], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -30,12 +30,12 @@
 AT_SETUP([Molecules - Verlet force integration with Redo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([molecules,verlet-integration,redo])
+AT_KEYWORDS([molecules verlet-integration redo])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.conf $file], 0)
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.forces .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.forces .], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Molecules/testsuite-molecules.at
===================================================================
--- tests/regression/Molecules/testsuite-molecules.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Molecules/testsuite-molecules.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -9,4 +9,10 @@
 # Bonds from fragmentation bond file
 m4_include([Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at])
+
+# copy molecule
+m4_include([Molecules/Copy/testsuite-molecules-copy-molecule.at])
+
+# create micelle
+m4_include([Molecules/CreateMicelle/testsuite-molecules-create-micelle.at])
 
 # Storing adjacency info
@@ -39,5 +45,2 @@
 # Rotate around self
 m4_include([Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at])
-
-# copy molecule
-m4_include([Molecules/Copy/testsuite-molecules-copy-molecule.at])
Index: tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at
===================================================================
--- tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,5 +2,5 @@
 
 AT_SETUP([Standard Options - bond length table])
-AT_KEYWORDS([options,bond-table])
+AT_KEYWORDS([options bond-table])
 
 AT_DATA([bondlength.db], [[# bond length database
@@ -16,6 +16,5 @@
 
 AT_SETUP([Standard Options - bond length table with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([options,bond-table,undo])
+AT_KEYWORDS([options bond-table undo])
 
 AT_DATA([bondlength.db], [[# bond length database
@@ -31,6 +30,5 @@
 
 AT_SETUP([Standard Options - bond length table with Redo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([options,bond-table,redo])
+AT_KEYWORDS([options bond-table redo])
 
 AT_DATA([bondlength.db], [[# bond length database
Index: tests/regression/Options/ElementsDb/pre/test.conf
===================================================================
--- tests/regression/Options/ElementsDb/pre/test.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Options/ElementsDb/pre/test.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,72 @@
+# ParallelCarParinello - main configuration file - created with molecuilder
+
+mainname	pcp	# programm name (for runtime files)
+defaultpath	not specified	# where to put files during runtime
+pseudopotpath	not specified	# where to find pseudopotentials
+
+ProcPEGamma	8	# for parallel computing: share constants
+ProcPEPsi	1	# for parallel computing: share wave functions
+DoOutVis	0	# Output data for OpenDX
+DoOutMes	1	# Output data for measurements
+DoOutOrbitals	0	# Output all Orbitals
+DoOutCurr	0	# Ouput current density for OpenDx
+DoOutNICS	0	# Output Nucleus independent current shieldings
+DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
+DoFullCurrent	0	# Do full perturbation
+DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
+Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
+CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
+SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
+VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
+VectorCut	0	# Cut plane axis value
+AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
+Seed		1	# initial value for random seed for Psi coefficients
+
+MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
+Deltat	0.01	# time per MD step
+OutVisStep	10	# Output visual data every ...th step
+OutSrcStep	5	# Output "restart" data every ..th step
+TargetTemp	0.000950045	# Target temperature
+MaxPsiStep	0	# number of Minimisation steps per state (0 - default)
+EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
+
+# Values specifying when to stop
+MaxMinStep	100	# Maximum number of steps
+RelEpsTotalE	1e-07	# relative change in total energy
+RelEpsKineticE	1e-05	# relative change in kinetic energy
+MaxMinStopStep	1	# check every ..th steps
+MaxMinGapStopStep	0	# check every ..th steps
+
+# Values specifying when to stop for INIT, otherwise same as above
+MaxInitMinStep	100	# Maximum number of steps
+InitRelEpsTotalE	1e-05	# relative change in total energy
+InitRelEpsKineticE	0.0001	# relative change in kinetic energy
+InitMaxMinStopStep	1	# check every ..th steps
+InitMaxMinGapStopStep	0	# check every ..th steps
+
+BoxLength			# (Length of a unit cell)
+20	
+0	20	
+0	0	20	
+
+ECut		128	# energy cutoff for discretization in Hartrees
+MaxLevel	5	# number of different levels in the code, >=2
+Level0Factor	2	# factor by which node number increases from S to 0 level
+RiemannTensor	0	# (Use metric)
+PsiType		1	# 0 - doubly occupied, 1 - SpinUp,SpinDown
+MaxPsiDouble	0	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	0	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	1	# here: specifying maximum number of SpinDown-states
+AddPsis		0	# Additional unoccupied Psis for bandgap determination
+
+RCut		20	# R-cut for the ewald summation
+StructOpt	0	# Do structure optimization beforehand
+IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
+RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
+MaxTypes	1	# maximum number of different ion types
+
+# Ion type data (PP = PseudoPotential, Z = atomic number)
+#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
+Ion_Type1	1	1	1.0	3	3	1.00800000000	Hydrogen	H
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type1_1	0.000000000	0.000000000	0.000000000	0 # molecule nr 0
Index: tests/regression/Options/ElementsDb/testsuite-options-elements-db.at
===================================================================
--- tests/regression/Options/ElementsDb/testsuite-options-elements-db.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Options/ElementsDb/testsuite-options-elements-db.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,6 +2,28 @@
 
 AT_SETUP([Standard Options - element database])
-AT_KEYWORDS([options,element-db])
+AT_KEYWORDS([options element-db])
 
+file=test.conf
+AT_DATA([elements.db], [[#  Covalent  radius  of  each  element in  Angstroem from  CSD (binding  is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with  t = 0.4A
+#Element  Name  Symbol  Period  Group Block Atomic  Number  AtomicWeight  Covalent  Radius  vdW Radius
+Hydrogen  H 1 1 s 1 1. 0.23  1.09
+Helium  He  1 18  p 2 4. 1.5 1.4
+]])
+AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Options/ElementsDb/pre/test.conf $file], 0, [ignore], [ignore])
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i test.conf -e ./], 0, [stdout], [stderr])
+AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
+AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
+AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 0, [ignore], [ignore])
+AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 1, [ignore], [ignore])
+
+AT_CLEANUP
+
+
+AT_SETUP([Standard Options - element database with Undo])
+AT_KEYWORDS([options element-db undo])
+
+file=test.conf
 AT_DATA([elements.db], [[#  Covalent  radius  of  each  element in  Angstroem from  CSD (binding  is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with  t = 0.4A
 #Element  Name  Symbol  Period  Group Block Atomic  Number  AtomicWeight  Covalent  Radius  vdW Radius
@@ -9,25 +31,12 @@
 Helium  He  1 18  p 2 4.003 1.5 1.4
 ]])
-AT_CHECK([../../molecuilder -i test.conf -e ./], 0, [stdout], [stderr])
-AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
-AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
-AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
-
-AT_CLEANUP
-
-
-AT_SETUP([Standard Options - element database with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([options,element-db,undo])
-
-AT_DATA([elements.db], [[#  Covalent  radius  of  each  element in  Angstroem from  CSD (binding  is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with  t = 0.4A
-#Element  Name  Symbol  Period  Group Block Atomic  Number  AtomicWeight  Covalent  Radius  vdW Radius
-Hydrogen  H 1 1 s 1 1.008 0.23  1.09
-Helium  He  1 18  p 2 4.003 1.5 1.4
-]])
+AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Options/ElementsDb/pre/test.conf $file], 0, [ignore], [ignore])
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i test.conf -e ./ --undo], 0, [stdout], [stderr])
 AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
 AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
 AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
+AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 1, [ignore], [ignore])
+AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -35,16 +44,20 @@
 
 AT_SETUP([Standard Options - element database with Redo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([options,element-db,redo])
+AT_KEYWORDS([options element-db redo])
 
+file=test.conf
 AT_DATA([elements.db], [[#  Covalent  radius  of  each  element in  Angstroem from  CSD (binding  is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with  t = 0.4A
 #Element  Name  Symbol  Period  Group Block Atomic  Number  AtomicWeight  Covalent  Radius  vdW Radius
-Hydrogen  H 1 1 s 1 1.008 0.23  1.09
+Hydrogen  H 1 1 s 1 1.000 0.23  1.09
 Helium  He  1 18  p 2 4.003 1.5 1.4
 ]])
+AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Options/ElementsDb/pre/test.conf $file], 0, [ignore], [ignore])
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i test.conf -e ./ --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
 AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
 AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
+AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 0, [ignore], [ignore])
+AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 1, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Options/ElementsDb/testsuite-options-no-elements-db.at
===================================================================
--- tests/regression/Options/ElementsDb/testsuite-options-no-elements-db.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Options/ElementsDb/testsuite-options-no-elements-db.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,5 +2,5 @@
 
 AT_SETUP([Standard Options - no element database])
-AT_KEYWORDS([options,element-db])
+AT_KEYWORDS([options element-db])
 AT_CHECK([../../molecuilder -e], 134, [ignore], [stderr])
 AT_CLEANUP
Index: tests/regression/Options/Empty/testsuite-options-empty-configs.at
===================================================================
--- tests/regression/Options/Empty/testsuite-options-empty-configs.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Options/Empty/testsuite-options-empty-configs.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,5 +2,5 @@
 
 AT_SETUP([Standard Options - invalid commands on empty configs])
-AT_KEYWORDS([options,translate-atoms,save-selected-molecules,change-element,add-empty-boundary,center-in-box,add-atom,suspend-in-water])
+AT_KEYWORDS([options translate-atoms save-selected-molecules change-element add-empty-boundary center-in-box add-atom suspend-in-water])
 AT_CHECK([../../molecuilder -i empty.conf  -t -s -E -c -b -a -T -u], 134, [ignore], [stderr])
 AT_CLEANUP
Index: tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at
===================================================================
--- tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,5 +2,5 @@
 
 AT_SETUP([Standard Options - fast trajectories])
-AT_KEYWORDS([options,fastparsing])
+AT_KEYWORDS([options fastparsing])
 
 AT_CHECK([../../molecuilder -i test.conf -n 1], 0, [stdout], [stderr])
@@ -10,5 +10,5 @@
 
 AT_SETUP([Standard Options - fast trajectories with Undo])
-AT_KEYWORDS([options,fastparsing,undo])
+AT_KEYWORDS([options fastparsing undo])
 
 AT_CHECK([../../molecuilder -i test.conf -n 1 --undo], 0, [stdout], [stderr])
@@ -19,5 +19,5 @@
 
 AT_SETUP([Standard Options - fast trajectories with Redo])
-AT_KEYWORDS([options,fastparsing,redo])
+AT_KEYWORDS([options fastparsing redo])
 
 AT_CHECK([../../molecuilder -i test.conf -n 1 --undo --redo], 0, [stdout], [stderr])
Index: tests/regression/Options/Help/testsuite-options-help.at
===================================================================
--- tests/regression/Options/Help/testsuite-options-help.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Options/Help/testsuite-options-help.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,5 +2,5 @@
 
 AT_SETUP([Standard Options - help])
-AT_KEYWORDS([options,help])
+AT_KEYWORDS([options help])
 
 AT_CHECK([../../molecuilder -h], 0, [stdout], [ignore])
Index: tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at
===================================================================
--- tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,8 @@
 
 AT_SETUP([Standard Options - invalid commands on present configs])
-AT_KEYWORDS([options,translate-atoms,save-selected-molecules,change-element,add-empty-boundary,center-in-box,add-atom,suspend-in-water])
+AT_KEYWORDS([options translate-atoms save-selected-molecules change-element add-empty-boundary center-in-box add-atom suspend-in-water])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Options/InvalidCommands/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Options/InvalidCommands/pre/test.conf $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file  -t], 134, [ignore], [stderr])
Index: tests/regression/Options/SetDefaultName/testsuite-options-set-default-name.at
===================================================================
--- tests/regression/Options/SetDefaultName/testsuite-options-set-default-name.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Options/SetDefaultName/testsuite-options-set-default-name.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,5 +2,5 @@
 
 AT_SETUP([Standard Options - molecule default name])
-AT_KEYWORDS([options,default-molname])
+AT_KEYWORDS([options default-molname])
 
 AT_CHECK([../../molecuilder -i test.conf -X test], 0, [stdout], [stderr])
@@ -10,5 +10,5 @@
 
 AT_SETUP([Standard Options - molecule default name with Undo])
-AT_KEYWORDS([options,default-molname,undo])
+AT_KEYWORDS([options default-molname undo])
 AT_CHECK([../../molecuilder -i test.conf -X test --undo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Default name of new molecules set to none." stdout], 0, [ignore], [ignore])
@@ -18,5 +18,5 @@
 
 AT_SETUP([Standard Options - molecule default name with Redo])
-AT_KEYWORDS([options,default-molname,redo])
+AT_KEYWORDS([options default-molname redo])
 
 AT_CHECK([../../molecuilder -i test.conf -X test --undo --redo], 0, [stdout], [stderr])
Index: tests/regression/Options/SetWorldTime/testsuite-options-set-world-time.at
===================================================================
--- tests/regression/Options/SetWorldTime/testsuite-options-set-world-time.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Options/SetWorldTime/testsuite-options-set-world-time.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,5 +2,5 @@
 
 AT_SETUP([Standard Options - set world time])
-AT_KEYWORDS([options,set-world-time])
+AT_KEYWORDS([options set-world-time])
 
 AT_CHECK([../../molecuilder --set-world-time 10], 0, [stdout], [stderr])
@@ -11,5 +11,5 @@
 
 AT_SETUP([Standard Options - set world time with Undo])
-AT_KEYWORDS([options,set-world-time,undo])
+AT_KEYWORDS([options set-world-time undo])
 
 AT_CHECK([../../molecuilder --set-world-time 10 --undo], 0, [stdout], [stderr])
@@ -20,5 +20,5 @@
 
 AT_SETUP([Standard Options - set world time with Redo])
-AT_KEYWORDS([options,set-world-time,redo])
+AT_KEYWORDS([options set-world-time redo])
 
 AT_CHECK([../../molecuilder --set-world-time 10 --undo --redo], 0, [stdout], [stderr])
Index: tests/regression/Options/Verbosity/testsuite-options-verbosity.at
===================================================================
--- tests/regression/Options/Verbosity/testsuite-options-verbosity.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Options/Verbosity/testsuite-options-verbosity.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,5 +2,5 @@
 
 AT_SETUP([Standard Options - verbosity])
-AT_KEYWORDS([options,verbose])
+AT_KEYWORDS([options verbose])
 
 AT_CHECK([../../molecuilder -v 9], 0, [stdout], [ignore])
@@ -11,5 +11,5 @@
 
 AT_SETUP([Standard Options - verbosity with Undo])
-AT_KEYWORDS([options,verbose,undo])
+AT_KEYWORDS([options verbose undo])
 
 AT_CHECK([../../molecuilder -v 9 --undo], 0, [stdout], [ignore])
@@ -20,5 +20,5 @@
 
 AT_SETUP([Standard Options - verbosity with Redo])
-AT_KEYWORDS([options,verbose,redo])
+AT_KEYWORDS([options verbose redo])
 
 AT_CHECK([../../molecuilder -v 9 --undo --redo], 0, [stdout], [ignore])
Index: tests/regression/Options/Warranty/testsuite-options-warranty.at
===================================================================
--- tests/regression/Options/Warranty/testsuite-options-warranty.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Options/Warranty/testsuite-options-warranty.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,5 +2,5 @@
 
 AT_SETUP([Standard Options - warranty screen])
-AT_KEYWORDS([options,warranty])
+AT_KEYWORDS([options warranty])
 AT_CHECK([../../molecuilder --warranty], 0, [stdout], [ignore])
 AT_CHECK([fgrep "statement concerning warranty" stdout], 0, [ignore], [ignore])
Index: tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at
===================================================================
--- tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,7 +2,7 @@
 
 AT_SETUP([Parser - MPQC - set basis])
-AT_KEYWORDS([options,mpqc,set-mpqc-parameters,basis])
+AT_KEYWORDS([options mpqc set-mpqc-parameters basis])
 
-AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G"], 0, [stdout], [ignore])
+AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G"], 0, [stdout], [ignore])
 AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore])
 
@@ -12,7 +12,7 @@
 AT_SETUP([Parser - MPQC - set basis with Undo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([options,mpqc,set-mpqc-parameters,basis,undo])
+AT_KEYWORDS([options mpqc set-mpqc-parameters basis undo])
 
-AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G" --undo], 0, [stdout], [ignore])
+AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G" --undo], 0, [stdout], [ignore])
 AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore])
 
@@ -21,7 +21,7 @@
 
 AT_SETUP([Parser - MPQC - set basis with Redo])
-AT_KEYWORDS([options,mpqc,set-mpqc-parameters,basis,redo])
+AT_KEYWORDS([options mpqc set-mpqc-parameters basis redo])
 
-AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G" --undo --redo], 0, [stdout], [ignore])
+AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G" --undo --redo], 0, [stdout], [ignore])
 AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore])
 
Index: tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at
===================================================================
--- tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,7 +2,7 @@
 
 AT_SETUP([Parser - MPQC - set maxiter])
-AT_KEYWORDS([options,mpqc,set-mpqc-parameters,maxiter])
+AT_KEYWORDS([options mpqc set-mpqc-parameters maxiter])
 
-AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499"], 0, [stdout], [ignore])
+AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499"], 0, [stdout], [ignore])
 AT_CHECK([fgrep "maxiter = 499" test.in], 0, [ignore], [ignore])
 
@@ -12,7 +12,7 @@
 AT_SETUP([Parser - MPQC - set maxiter with Undo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([options,mpqc,set-mpqc-parameters,maxiter,undo])
+AT_KEYWORDS([options mpqc set-mpqc-parameters maxiter undo])
 
-AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499" --undo], 0, [stdout], [ignore])
+AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499" --undo], 0, [stdout], [ignore])
 AT_CHECK([fgrep "maxiter = 499" test.in], 0, [ignore], [ignore])
 
@@ -21,7 +21,7 @@
 
 AT_SETUP([Parser - MPQC - set maxiter with Redo])
-AT_KEYWORDS([options,mpqc,set-mpqc-parameters,maxiter,redo])
+AT_KEYWORDS([options mpqc set-mpqc-parameters maxiter redo])
 
-AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499" --undo --redo], 0, [stdout], [ignore])
+AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499" --undo --redo], 0, [stdout], [ignore])
 AT_CHECK([fgrep "maxiter = 499" test.in], 0, [ignore], [ignore])
 
Index: tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at
===================================================================
--- tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,8 @@
 
 AT_SETUP([Parser - MPQC - set theory])
-AT_KEYWORDS([options,mpqc,set-mpqc-parameters,theory])
+AT_KEYWORDS([options mpqc set-mpqc-parameters theory])
 
-AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS"], 0, [stdout], [ignore])
-AT_CHECK([fgrep "<CLKS>" test.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS"], 0, [stdout], [ignore])
+AT_CHECK([fgrep "mole<CLKS>" test.in], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -11,9 +11,9 @@
 
 AT_SETUP([Parser - MPQC - set theory with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([options,mpqc,set-mpqc-parameters,theory,undo])
+AT_KEYWORDS([options mpqc set-mpqc-parameters theory undo])
 
-AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS" --undo], 0, [stdout], [ignore])
-AT_CHECK([fgrep "<CLKS>" test.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS" --undo], 0, [stdout], [ignore])
+AT_CHECK([fgrep "reference<CLHF>" test.in], 0, [ignore], [ignore])
+AT_CHECK([fgrep "mole<MBPT2>" test.in], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -21,8 +21,8 @@
 
 AT_SETUP([Parser - MPQC - set theory with Redo])
-AT_KEYWORDS([options,mpqc,set-mpqc-parameters,theory,redo])
+AT_KEYWORDS([options mpqc set-mpqc-parameters theory redo])
 
-AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS" --undo --redo], 0, [stdout], [ignore])
-AT_CHECK([fgrep "<CLKS>" test.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS" --undo --redo], 0, [stdout], [ignore])
+AT_CHECK([fgrep "mole<CLKS>" test.in], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at
===================================================================
--- tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,8 @@
 
 AT_SETUP([Parser - MPQC - check in file])
-AT_KEYWORDS([options,mpqc,set-mpqc-parameters,basis,maxiter,theory])
+AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory])
 
-AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;"], 0, [stdout], [ignore])
-AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;"], 0, [stdout], [ignore])
+AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -12,8 +12,8 @@
 AT_SETUP([Parser - MPQC - check in file with Undo])
 AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([options,mpqc,set-mpqc-parameters,basis,maxiter,theory,undo])
+AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory undo])
 
-AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;" --undo], 0, [stdout], [ignore])
-AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;" --undo], 0, [stdout], [ignore])
+AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -21,8 +21,8 @@
 
 AT_SETUP([Parser - MPQC - check in file with Redo])
-AT_KEYWORDS([options,mpqc,set-mpqc-parameters,basis,maxiter,theory,redo])
+AT_KEYWORDS([options mpqc set-mpqc-parameters basis maxiter theory redo])
 
-AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;" --undo --redo], 0, [stdout], [ignore])
-AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;" --undo --redo], 0, [stdout], [ignore])
+AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/Mpqc/post/empty.in
===================================================================
--- tests/regression/Parser/Mpqc/post/empty.in	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Parser/Mpqc/post/empty.in	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,25 @@
+% Created by MoleCuilder
+mpqc: (
+	savestate = no
+	do_gradient = yes
+	mole<MBPT2>: (
+		basis = $:basis
+		molecule = $:molecule
+		memory = 16000000
+		reference<CLHF>: (
+			maxiter = 1000
+			basis = $:basis
+			molecule = $:molecule
+			memory = 16000000
+		)
+	)
+)
+molecule<Molecule>: (
+	unit = angstrom
+	{ atoms geometry } = {
+	}
+)
+basis<GaussianBasisSet>: (
+	name = "3-21G"
+	molecule = $:molecule
+)
Index: tests/regression/Parser/Mpqc/testsuite-parser-mpqc-empty.at
===================================================================
--- tests/regression/Parser/Mpqc/testsuite-parser-mpqc-empty.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Mpqc/testsuite-parser-mpqc-empty.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,8 @@
 
 AT_SETUP([Parser - loading empty mpqc file])
-AT_KEYWORDS([parser,input,mpqc,emptyfile])
+AT_KEYWORDS([parser input mpqc emptyfile])
 
 file=empty.in
-AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/empty.in $file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/empty.in $file], 0, [ignore], [ignore])
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -o mpqc], 0, [ignore], [ignore])
Index: tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at
===================================================================
--- tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,21 +2,21 @@
 
 AT_SETUP([Parser - loading mpqc file])
-AT_KEYWORDS([parser,load,mpqc])
+AT_KEYWORDS([parser load mpqc])
 
 file=testCLHF.in
-AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in], 0, [ignore], [ignore])
-AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in], 0, [ignore], [ignore])
+AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
 
 file=testCLKS.in
-AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in], 0, [ignore], [ignore])
-AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in], 0, [ignore], [ignore])
+AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
 
 file=testMBPT2.in
-AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in], 0, [ignore], [ignore])
-AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in], 0, [ignore], [ignore])
+AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
 
 file=testMBPT2_R12.in
-AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in], 0, [ignore], [ignore])
-AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in], 0, [ignore], [ignore])
+AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -24,22 +24,21 @@
 
 AT_SETUP([Parser - loading mpqc file with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,mpqc,undo])
+AT_KEYWORDS([parser load mpqc undo])
 
 file=emptyCLHF.in
-AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in --undo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/emptyCLHF.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in --undo], 0, [ignore], [ignore])
+AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
 
 file=emptyCLKS.in
-AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in --undo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/emptyCLKS.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in --undo], 0, [ignore], [ignore])
+AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
 
 file=emptyMBPT2.in
-AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in --undo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/emptyMBPT2.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in --undo], 0, [ignore], [ignore])
+AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
 
 file=emptyMBPT2_R12.in
-AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in --undo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/emptyMBPT2_R12.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in --undo], 0, [ignore], [ignore])
+AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/empty.in], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -47,22 +46,21 @@
 
 AT_SETUP([Parser - loading mpqc file with Redo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,mpqc,redo])
+AT_KEYWORDS([parser load mpqc redo])
 
 file=testCLHF.in
-AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLHF.in --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLHF.in --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLHF.in], 0, [ignore], [ignore])
 
 file=testCLKS.in
-AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testCLKS.in --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testCLKS.in --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testCLKS.in], 0, [ignore], [ignore])
 
 file=testMBPT2.in
-AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2.in --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2.in --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2.in], 0, [ignore], [ignore])
 
 file=testMBPT2_R12.in
-AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/testMBPT2_R12.in --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/testMBPT2_R12.in --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/testMBPT2_R12.in], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at
===================================================================
--- tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,8 @@
 
 AT_SETUP([Parser - saving mpqc from loaded xyz file])
-AT_KEYWORDS([parser,output,mpqc,xyz])
+AT_KEYWORDS([parser output mpqc xyz])
 
-AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/pre/test.xyz --output test.in], 0, [ignore], [ignore])
-AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc/post/test.in], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/test.xyz --output test.in], 0, [ignore], [ignore])
+AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/test.in], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/Pcp/post/empty.conf
===================================================================
--- tests/regression/Parser/Pcp/post/empty.conf	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Pcp/post/empty.conf	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -35,5 +35,5 @@
 RelEpsTotalE	1e-07	# relative change in total energy
 RelEpsKineticE	1e-05	# relative change in kinetic energy
-MaxMinStopStep	1	# check every ..th steps
+MaxMinStopStep	0	# check every ..th steps
 MaxMinGapStopStep	1	# check every ..th steps
 
@@ -42,5 +42,5 @@
 InitRelEpsTotalE	1e-05	# relative change in total energy
 InitRelEpsKineticE	0.0001	# relative change in kinetic energy
-InitMaxMinStopStep	1	# check every ..th steps
+InitMaxMinStopStep	0	# check every ..th steps
 InitMaxMinGapStopStep	1	# check every ..th steps
 
Index: tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at
===================================================================
--- tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,8 @@
 
 AT_SETUP([Parser - loading empty conf file])
-AT_KEYWORDS([parser,input,pcp,emptyfile])
+AT_KEYWORDS([parser input pcp emptyfile])
 
 file=empty.conf
-AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/empty.conf $file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/empty.conf $file], 0, [ignore], [ignore])
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -o pcp], 0, [ignore], [ignore])
Index: tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at
===================================================================
--- tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,8 @@
 
 AT_SETUP([Parser - loading conf file])
-AT_KEYWORDS([parser,load,pcp])
+AT_KEYWORDS([parser load pcp])
 
-AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/test.conf], 0, [ignore], [ignore])
-AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/test.conf], 0, [ignore], [ignore])
+AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/tests/regression/Parser/Pcp/post/test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -11,9 +11,8 @@
 
 AT_SETUP([Parser - loading conf file with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,pcp,undo])
+AT_KEYWORDS([parser load pcp undo])
 
-AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/test.conf --undo], 0, [ignore], [ignore])
-AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/test.conf --undo], 0, [ignore], [ignore])
+AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/tests/regression/Parser/Pcp/post/empty.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -21,9 +20,8 @@
 
 AT_SETUP([Parser - loading conf file with Redo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,pcp,redo])
+AT_KEYWORDS([parser load pcp redo])
 
-AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/test.conf --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/test.conf --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/tests/regression/Parser/Pcp/post/test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at
===================================================================
--- tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,8 @@
 
 AT_SETUP([Parser - loading conf with multiple time steps])
-AT_KEYWORDS([parser,load,pcp,timesteps])
+AT_KEYWORDS([parser load pcp timesteps])
 
-AT_CHECK([../../molecuilder -i testmulti.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/testmulti.conf], 0, [ignore], [ignore])
-AT_CHECK([file=testmulti.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/testmulti.conf], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i testmulti.conf -o pcp -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/testmulti.conf], 0, [ignore], [ignore])
+AT_CHECK([file=testmulti.conf; diff $file ${abs_top_srcdir}/tests/regression/Parser/Pcp/post/testmulti.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -11,9 +11,8 @@
 
 AT_SETUP([Parser - loading conf with multiple time steps with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,pcp,timesteps,undo])
+AT_KEYWORDS([parser load pcp timesteps undo])
 
-AT_CHECK([../../molecuilder -i testmulti.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/testmulti.conf --undo], 0, [ignore], [ignore])
-AT_CHECK([file=testmulti.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/empty.conf], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i testmulti.conf -o pcp -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/testmulti.conf --undo], 0, [ignore], [ignore])
+AT_CHECK([file=testmulti.conf; diff $file ${abs_top_srcdir}/tests/regression/Parser/Pcp/post/empty.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -21,9 +20,8 @@
 
 AT_SETUP([Parser - loading conf with multiple time steps with Redo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,pcp,timesteps,redo])
+AT_KEYWORDS([parser load pcp timesteps redo])
 
-AT_CHECK([../../molecuilder -i testmulti.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/testmulti.conf --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([file=testmulti.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/testmulti.conf], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i testmulti.conf -o pcp -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/testmulti.conf --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([file=testmulti.conf; diff $file ${abs_top_srcdir}/tests/regression/Parser/Pcp/post/testmulti.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at
===================================================================
--- tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,8 +3,8 @@
 
 AT_SETUP([Parser - saving conf file])
-AT_KEYWORDS([parser,output,pcp])
+AT_KEYWORDS([parser output pcp])
 
-AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/test.conf --output store.conf], 0, [ignore], [ignore])
-AT_CHECK([diff store.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/test.conf --output store.conf], 0, [ignore], [ignore])
+AT_CHECK([diff store.conf ${abs_top_srcdir}/tests/regression/Parser/Pcp/post/test.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/Pdb/post/CONECTs_emptyspace.pdb
===================================================================
--- tests/regression/Parser/Pdb/post/CONECTs_emptyspace.pdb	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Parser/Pdb/post/CONECTs_emptyspace.pdb	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,6 @@
+REMARK created by molecuilder on Sat Apr 30 15:23:23 2011, time step 0
+ATOM      1 OE2 0GLU A1         43.510  13.802  28.945  1.00 15.92           O 0
+HETATM    2 MN  0MN  A1         45.531  14.928  28.983  1.00 18.19          MN 0
+CONECT    1    2                                                                
+CONECT    2    1                                                                
+END
Index: tests/regression/Parser/Pdb/post/Symbol_CapitalLetters.pdb
===================================================================
--- tests/regression/Parser/Pdb/post/Symbol_CapitalLetters.pdb	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Parser/Pdb/post/Symbol_CapitalLetters.pdb	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,4 @@
+REMARK created by molecuilder on Sat Apr 30 14:36:53 2011, time step 0
+HETATM    1 MN  0MN  D1        -14.597  17.527  29.038  1.00 14.84          MN 0
+HETATM    2 CA  0CA  D1        -14.820  21.125  26.843  1.00  7.52          CA 0
+END
Index: tests/regression/Parser/Pdb/post/empty.pdb
===================================================================
--- tests/regression/Parser/Pdb/post/empty.pdb	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Pdb/post/empty.pdb	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -1,2 +1,2 @@
-REMARK created by molecuilder on Tue Dec  7 13:11:31 2010
+REMARK created by molecuilder on Tue Sep  6 10:28:41 2011, time step 0
 END
Index: tests/regression/Parser/Pdb/post/testosterone.pdb
===================================================================
--- tests/regression/Parser/Pdb/post/testosterone.pdb	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Parser/Pdb/post/testosterone.pdb	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,100 @@
+REMARK created by molecuilder on Thu Oct  6 12:03:11 2011, time step 0
+ATOM      1 C   0tes 01          2.521  -1.357  -0.154  0.00  0.00           C 0
+ATOM      2 C   0tes 01          3.937  -1.470   0.442  0.00  0.00           C 0
+ATOM      3 C   0tes 01          4.523  -0.111   0.744  0.00  0.00           C 0
+ATOM      4 C   0tes 01          3.576   0.989   1.033  0.00  0.00           C 0
+ATOM      5 C   0tes 01          2.242   0.860   1.044  0.00  0.00           C 0
+ATOM      6 C   0tes 01          1.267   1.895   1.550  0.00  0.00           C 0
+ATOM      7 C   0tes 01          0.005   1.993   0.673  0.00  0.00           C 0
+ATOM      8 C   0tes 01         -0.641   0.611   0.464  0.00  0.00           C 0
+ATOM      9 C   0tes 01         -1.917   0.707  -0.393  0.00  0.00           C 0
+ATOM     10 C   0tes 01         -2.559  -0.677  -0.603  0.00  0.00           C 0
+ATOM     11 C   0tes 01         -1.554  -1.679  -1.201  0.00  0.00           C 0
+ATOM     12 C   0tes 01         -0.278  -1.775  -0.344  0.00  0.00           C 0
+ATOM     13 C   0tes 01          0.364  -0.391  -0.133  0.00  0.00           C 0
+ATOM     14 C   0tes 01          1.626  -0.486   0.746  0.00  0.00           C 0
+ATOM     15 C   0tes 01          1.306  -1.214   2.048  0.00  0.00           C 0
+ATOM     16 C   0tes 01         -2.876  -1.316   0.745  0.00  0.00           C 0
+ATOM     17 C   0tes 01         -3.934  -0.384  -1.233  0.00  0.00           C 0
+ATOM     18 O   0tes 01         -4.863  -1.430  -0.937  0.00  0.00           O 0
+ATOM     19 C   0tes 01         -4.374   0.941  -0.585  0.00  0.00           C 0
+ATOM     20 C   0tes 01         -3.103   1.630  -0.055  0.00  0.00           C 0
+ATOM     21 O   0tes 01          5.739   0.073   0.750  0.00  0.00           O 0
+ATOM     22 H   0tes 01         -5.045   0.733   0.247  0.00  0.00           H 0
+ATOM     23 H   0tes 01         -4.841   1.575  -1.336  0.00  0.00           H 0
+ATOM     24 H   0tes 01         -3.175   1.744   1.025  0.00  0.00           H 0
+ATOM     25 H   0tes 01         -2.971   2.585  -0.559  0.00  0.00           H 0
+ATOM     26 H   0tes 01          0.268   2.421  -0.293  0.00  0.00           H 0
+ATOM     27 H   0tes 01         -0.713   2.661   1.145  0.00  0.00           H 0
+ATOM     28 H   0tes 01          0.979   1.652   2.571  0.00  0.00           H 0
+ATOM     29 H   0tes 01          1.757   2.866   1.587  0.00  0.00           H 0
+ATOM     30 H   0tes 01         -0.523  -2.212   0.622  0.00  0.00           H 0
+ATOM     31 H   0tes 01          0.436  -2.436  -0.832  0.00  0.00           H 0
+ATOM     32 H   0tes 01         -1.291  -1.369  -2.210  0.00  0.00           H 0
+ATOM     33 H   0tes 01         -2.019  -2.660  -1.269  0.00  0.00           H 0
+ATOM     34 H   0tes 01          3.898  -2.059   1.356  0.00  0.00           H 0
+ATOM     35 H   0tes 01          4.582  -1.996  -0.258  0.00  0.00           H 0
+ATOM     36 H   0tes 01          2.580  -0.913  -1.146  0.00  0.00           H 0
+ATOM     37 H   0tes 01          2.086  -2.350  -0.245  0.00  0.00           H 0
+ATOM     38 H   0tes 01          3.989   1.963   1.250  0.00  0.00           H 0
+ATOM     39 H   0tes 01         -3.852  -0.280  -2.313  0.00  0.00           H 0
+ATOM     40 H   0tes 01         -1.579   1.021  -1.378  0.00  0.00           H 0
+ATOM     41 H   0tes 01          0.669  -0.012  -1.107  0.00  0.00           H 0
+ATOM     42 H   0tes 01         -0.936   0.236   1.442  0.00  0.00           H 0
+ATOM     43 H   0tes 01          0.862  -2.182   1.823  0.00  0.00           H 0
+ATOM     44 H   0tes 01          0.605  -0.621   2.633  0.00  0.00           H 0
+ATOM     45 H   0tes 01          2.222  -1.359   2.617  0.00  0.00           H 0
+ATOM     46 H   0tes 01         -3.329  -2.293   0.586  0.00  0.00           H 0
+ATOM     47 H   0tes 01         -3.568  -0.681   1.294  0.00  0.00           H 0
+ATOM     48 H   0tes 01         -1.958  -1.431   1.317  0.00  0.00           H 0
+ATOM     49 H   0tes 01         -5.209  -1.809  -1.760  0.00  0.00           H 0
+CONECT    1    2   14   36   37                                                 
+CONECT    2    1    3   34   35                                                 
+CONECT    3    2    4   21                                                      
+CONECT    4    3    5   38                                                      
+CONECT    5    4    6   14                                                      
+CONECT    6    5    7   28   29                                                 
+CONECT    7    6    8   26   27                                                 
+CONECT    8    7    9   13   42                                                 
+CONECT    9    8   10   20   40                                                 
+CONECT   10    9   11   16   17                                                 
+CONECT   11   10   12   32   33                                                 
+CONECT   12   11   13   30   31                                                 
+CONECT   13    8   12   14   41                                                 
+CONECT   14    1    5   13   15                                                 
+CONECT   15   14   43   44   45                                                 
+CONECT   16   10   46   47   48                                                 
+CONECT   17   10   18   19   39                                                 
+CONECT   18   17   49                                                           
+CONECT   19   17   20   22   23                                                 
+CONECT   20    9   19   24   25                                                 
+CONECT   21    3                                                                
+CONECT   22   19                                                                
+CONECT   23   19                                                                
+CONECT   24   20                                                                
+CONECT   25   20                                                                
+CONECT   26    7                                                                
+CONECT   27    7                                                                
+CONECT   28    6                                                                
+CONECT   29    6                                                                
+CONECT   30   12                                                                
+CONECT   31   12                                                                
+CONECT   32   11                                                                
+CONECT   33   11                                                                
+CONECT   34    2                                                                
+CONECT   35    2                                                                
+CONECT   36    1                                                                
+CONECT   37    1                                                                
+CONECT   38    4                                                                
+CONECT   39   17                                                                
+CONECT   40    9                                                                
+CONECT   41   13                                                                
+CONECT   42    8                                                                
+CONECT   43   15                                                                
+CONECT   44   15                                                                
+CONECT   45   15                                                                
+CONECT   46   16                                                                
+CONECT   47   16                                                                
+CONECT   48   16                                                                
+CONECT   49   18                                                                
+END
Index: tests/regression/Parser/Pdb/pre/CONECTs_emptyspace.pdb
===================================================================
--- tests/regression/Parser/Pdb/pre/CONECTs_emptyspace.pdb	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Parser/Pdb/pre/CONECTs_emptyspace.pdb	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,5 @@
+ATOM     56  OE2 GLU A   8      43.510  13.802  28.945  1.00 15.92           O  
+HETATM 7275 MN    MN A 238      45.531  14.928  28.983  1.00 18.19          MN  
+CONECT   56 7275                                                                
+CONECT 7275   56                                                                
+END
Index: tests/regression/Parser/Pdb/pre/Symbol_CapitalLetters.pdb
===================================================================
--- tests/regression/Parser/Pdb/pre/Symbol_CapitalLetters.pdb	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Parser/Pdb/pre/Symbol_CapitalLetters.pdb	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,3 @@
+HETATM 7383 MN    MN D 238     -14.597  17.527  29.038  1.00 14.84          MN  
+HETATM 7384 CA    CA D 239     -14.820  21.125  26.843  1.00  7.52          CA
+END
Index: tests/regression/Parser/Pdb/pre/testosterone.pdb
===================================================================
--- tests/regression/Parser/Pdb/pre/testosterone.pdb	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Parser/Pdb/pre/testosterone.pdb	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,72 @@
+REMARK [C@1H2]-1([C@2H2][C]([CH]=[C@1]-2([C@2H2][C@2H2][C@2H]-3([C@2H]-4([C@2]([C@2H2][C@2H2][C@1H]-3[C@2]-1-2[CH3])([CH3])[C@2H]([O
+ATOM      1  C           1       2.521  -1.357  -0.154
+ATOM      2  C           1       3.937  -1.470   0.442
+ATOM      3  C           1       4.523  -0.111   0.744
+ATOM      4  C           1       3.576   0.989   1.033
+ATOM      5  C           1       2.242   0.860   1.044
+ATOM      6  C           1       1.267   1.895   1.550
+ATOM      7  C           1       0.005   1.993   0.673
+ATOM      8  C           1      -0.641   0.611   0.464
+ATOM      9  C           1      -1.917   0.707  -0.393
+ATOM     10  C           1      -2.559  -0.677  -0.603
+ATOM     11  C           1      -1.554  -1.679  -1.201
+ATOM     12  C           1      -0.278  -1.775  -0.344
+ATOM     13  C           1       0.364  -0.391  -0.133
+ATOM     14  C           1       1.626  -0.486   0.746
+ATOM     15  C           1       1.306  -1.214   2.048
+ATOM     16  C           1      -2.876  -1.316   0.745
+ATOM     17  C           1      -3.934  -0.384  -1.233
+ATOM     18  O           1      -4.863  -1.430  -0.937
+ATOM     19  C           1      -4.374   0.941  -0.585
+ATOM     20  C           1      -3.103   1.630  -0.055
+ATOM     21  O           1       5.739   0.073   0.750
+ATOM     22  H           1      -5.045   0.733   0.247
+ATOM     23  H           1      -4.841   1.575  -1.336
+ATOM     24  H           1      -3.175   1.744   1.025
+ATOM     25  H           1      -2.971   2.585  -0.559
+ATOM     26  H           1       0.268   2.421  -0.293
+ATOM     27  H           1      -0.713   2.661   1.145
+ATOM     28  H           1       0.979   1.652   2.571
+ATOM     29  H           1       1.757   2.866   1.587
+ATOM     30  H           1      -0.523  -2.212   0.622
+ATOM     31  H           1       0.436  -2.436  -0.832
+ATOM     32  H           1      -1.291  -1.369  -2.210
+ATOM     33  H           1      -2.019  -2.660  -1.269
+ATOM     34  H           1       3.898  -2.059   1.356
+ATOM     35  H           1       4.582  -1.996  -0.258
+ATOM     36  H           1       2.580  -0.913  -1.146
+ATOM     37  H           1       2.086  -2.350  -0.245
+ATOM     38  H           1       3.989   1.963   1.250
+ATOM     39  H           1      -3.852  -0.280  -2.313
+ATOM     40  H           1      -1.579   1.021  -1.378
+ATOM     41  H           1       0.669  -0.012  -1.107
+ATOM     42  H           1      -0.936   0.236   1.442
+ATOM     43  H           1       0.862  -2.182   1.823
+ATOM     44  H           1       0.605  -0.621   2.633
+ATOM     45  H           1       2.222  -1.359   2.617
+ATOM     46  H           1      -3.329  -2.293   0.586
+ATOM     47  H           1      -3.568  -0.681   1.294
+ATOM     48  H           1      -1.958  -1.431   1.317
+ATOM     49  H           1      -5.209  -1.809  -1.760
+TER   
+CONECT    1    2   14   36   37
+CONECT    2    1    3   34   35
+CONECT    3    2    4   21    0
+CONECT    4    3    5   38    0
+CONECT    5    4    6   14    0
+CONECT    6    5    7   28   29
+CONECT    7    6    8   26   27
+CONECT    8    7    9   13   42
+CONECT    9    8   10   20   40
+CONECT   10    9   11   16   17
+CONECT   11   10   12   32   33
+CONECT   12   11   13   30   31
+CONECT   13    8   12   14   41
+CONECT   14    1    5   13   15
+CONECT   15   14   43   44   45
+CONECT   16   10   46   47   48
+CONECT   17   10   18   19   39
+CONECT   18   17   49    0    0
+CONECT   19   17   20   22   23
+CONECT   20    9   19   24   25
+CONECT   21    3    0    0    0
Index: tests/regression/Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at
===================================================================
--- tests/regression/Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,10 @@
+### parsing pdb
+
+AT_SETUP([Parser - empty space in CONECTs of pdb])
+AT_KEYWORDS([parser,load,pdb,symbol,element])
+
+AT_CHECK([../../molecuilder -v 2 -i CONECTs_emptyspace.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/CONECTs_emptyspace.pdb], 0, [stdout], [ignore])
+AT_CHECK([fgrep "gets 1 more neighbours" stdout], 0, [ignore], [ignore])
+AT_CHECK([file=CONECTs_emptyspace.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/CONECTs_emptyspace.pdb], 0, [ignore], [ignore])
+
+AT_CLEANUP
Index: tests/regression/Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at
===================================================================
--- tests/regression/Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,10 @@
+### parsing pdb
+
+AT_SETUP([Parser - capital letters for symbol in pdb])
+AT_KEYWORDS([parser,load,pdb,symbol,element])
+
+AT_CHECK([../../molecuilder -i Symbol_CapitalLetters.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/Symbol_CapitalLetters.pdb], 0, [stdout], [ignore])
+AT_CHECK([fgrep "MnCa" stdout], 0, [ignore], [ignore])
+AT_CHECK([file=Symbol_CapitalLetters.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/Symbol_CapitalLetters.pdb], 0, [ignore], [ignore])
+
+AT_CLEANUP
Index: tests/regression/Parser/Pdb/testsuite-parser-pdb-empty.at
===================================================================
--- tests/regression/Parser/Pdb/testsuite-parser-pdb-empty.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Pdb/testsuite-parser-pdb-empty.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,5 +2,5 @@
 
 AT_SETUP([Parser - loading empty pdb file])
-AT_KEYWORDS([parser,input,pdb,emptyfile])
+AT_KEYWORDS([parser input pdb emptyfile])
 AT_CHECK([echo "" >test.pdb], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -i test.pdb -o pdb], 0, [ignore], [ignore])
Index: tests/regression/Parser/Pdb/testsuite-parser-pdb-load-various.at
===================================================================
--- tests/regression/Parser/Pdb/testsuite-parser-pdb-load-various.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Parser/Pdb/testsuite-parser-pdb-load-various.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,9 @@
+### parsing pdb
+
+AT_SETUP([Parser - loading various pdb files])
+AT_KEYWORDS([parser load pdb])
+
+AT_CHECK([../../molecuilder -i testosterone.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/testosterone.pdb], 0, [ignore], [ignore])
+AT_CHECK([file=testosterone.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/testosterone.pdb], 0, [ignore], [ignore])
+
+AT_CLEANUP
Index: tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at
===================================================================
--- tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,8 @@
 
 AT_SETUP([Parser - loading pdb file])
-AT_KEYWORDS([parser,load,pdb])
+AT_KEYWORDS([parser load pdb])
 
-AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/test.pdb], 0, [ignore], [ignore])
-AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test.pdb], 0, [ignore], [ignore])
+AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -11,9 +11,8 @@
 
 AT_SETUP([Parser - loading pdb file with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,pdb,undo])
+AT_KEYWORDS([parser load pdb undo])
 
-AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/test.pdb --undo], 0, [ignore], [ignore])
-AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test.pdb --undo], 0, [ignore], [ignore])
+AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -21,9 +20,8 @@
 
 AT_SETUP([Parser - loading pdb file with Redo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,pdb,redo])
+AT_KEYWORDS([parser load pdb redo])
 
-AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/test.pdb --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test.pdb --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at
===================================================================
--- tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,10 +2,10 @@
 
 AT_SETUP([Parser - loading pdb file with multiple time steps])
-AT_KEYWORDS([parser,load,pdb,timesteps])
+AT_KEYWORDS([parser load pdb timesteps])
 
-AT_CHECK([../../molecuilder -v 4 -i testmulti.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti.pdb], 0, [ignore], [ignore])
-AT_CHECK([file=testmulti.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/testmulti.pdb], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -v 4 -i testmulti2.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti2.pdb], 0, [ignore], [ignore])
-AT_CHECK([file=testmulti2.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/testmulti2.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -v 4 -i testmulti.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/testmulti.pdb], 0, [ignore], [ignore])
+AT_CHECK([file=testmulti.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/testmulti.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -v 4 -i testmulti2.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/testmulti2.pdb], 0, [ignore], [ignore])
+AT_CHECK([file=testmulti2.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/testmulti2.pdb], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -13,11 +13,10 @@
 
 AT_SETUP([Parser - loading pdb file with multiple time steps with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,pdb,timesteps,undo])
+AT_KEYWORDS([parser load pdb timesteps undo])
 
-AT_CHECK([../../molecuilder -v 4 -i testmulti.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti.pdb --undo], 0, [ignore], [ignore])
-AT_CHECK([file=testmulti.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -v 4 -i testmulti2.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti2.pdb --undo], 0, [ignore], [ignore])
-AT_CHECK([file=testmulti2.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -v 4 -i testmulti.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/testmulti.pdb --undo], 0, [ignore], [ignore])
+AT_CHECK([file=testmulti.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -v 4 -i testmulti2.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/testmulti2.pdb --undo], 0, [ignore], [ignore])
+AT_CHECK([file=testmulti2.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -25,11 +24,10 @@
 
 AT_SETUP([Parser - loading pdb file with multiple time steps with Redo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,pdb,timesteps,redo])
+AT_KEYWORDS([parser load pdb timesteps redo])
 
-AT_CHECK([../../molecuilder -v 4 -i testmulti.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti.pdb --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([file=testmulti.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/testmulti.pdb], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -v 4 -i testmulti2.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti2.pdb --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([file=testmulti2.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/testmulti2.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i testmulti.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/testmulti.pdb --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([file=testmulti.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/testmulti.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i testmulti2.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/testmulti2.pdb --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([file=testmulti2.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/testmulti2.pdb], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at
===================================================================
--- tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,7 +3,7 @@
 
 AT_SETUP([Parser - saving pdb file])
-AT_KEYWORDS([parser,output,pdb])
-AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/test.pdb --output store.pdb], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*created by molecuilder.*' store.pdb ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore])
+AT_KEYWORDS([parser output pdb])
+AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test.pdb --output store.pdb], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*created by molecuilder.*' store.pdb ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore])
 AT_CLEANUP
 
Index: tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at
===================================================================
--- tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,8 @@
 
 AT_SETUP([Parser - loading pdb file with CONECTs])
-AT_KEYWORDS([parser,load,pdb,conect])
+AT_KEYWORDS([parser load pdb conect])
 
-AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/test_conect.pdb], 0, [ignore], [ignore])
-AT_CHECK([file=test_conect.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/test_conect.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test_conect.pdb], 0, [ignore], [ignore])
+AT_CHECK([file=test_conect.pdb; diff -w -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/test_conect.pdb], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -11,9 +11,8 @@
 
 AT_SETUP([Parser - loading pdb file with CONECTs with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,pdb,conect,undo])
+AT_KEYWORDS([parser load pdb conect undo])
 
-AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/test_conect.pdb --undo], 0, [ignore], [ignore])
-AT_CHECK([file=test_conect.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test_conect.pdb --undo], 0, [ignore], [ignore])
+AT_CHECK([file=test_conect.pdb; diff -w -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -21,9 +20,8 @@
 
 AT_SETUP([Parser - loading pdb file with CONECTs with Redo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,pdb,conect,redo])
+AT_KEYWORDS([parser load pdb conect redo])
 
-AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/test_conect.pdb --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([file=test_conect.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/test_conect.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test_conect.pdb --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([file=test_conect.pdb; diff -w -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/test_conect.pdb], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at
===================================================================
--- tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,13 +3,13 @@
 
 AT_SETUP([Parser - load tremolo file with potentials])
-AT_KEYWORDS([parser,tremolo,load,parse-tremolo-potentials])
+AT_KEYWORDS([parser tremolo load parse-tremolo-potentials])
 
 file=argon.data
-AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.data $file], 0, [ignore], [ignore])
-AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.potentials .], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/pre/argon.data $file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/pre/argon.potentials .], 0, [ignore], [ignore])
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials -i $file], 0, [stdout], [ignore])
 AT_CHECK([grep "Chemical formula is Ar2" stdout], 0, [ignore], [ignore])
-AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/post/argon.data], 0, [ignore], [ignore])
+AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/post/argon.data], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at
===================================================================
--- tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,8 @@
 
 AT_SETUP([Parser - saving tremolo file from loaded xyz file with potentials])
-AT_KEYWORDS([parser,tremolo,save,parse-tremolo-potentials])
+AT_KEYWORDS([parser tremolo save parse-tremolo-potentials])
 
-AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials -i test.data -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/test.xyz], 0, [ignore], [ignore])
-AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/post/test.data], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials -i test.data -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/post/test.data], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at
===================================================================
--- tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,8 @@
 
 AT_SETUP([Parser - parse potentials file])
-AT_KEYWORDS([parser,tremolo,parse-tremolo-potentials])
+AT_KEYWORDS([parser tremolo parse-tremolo-potentials])
 
 file=argon.potentials
-AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/argon.potentials $file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/pre/argon.potentials $file], 0, [ignore], [ignore])
 AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials $file], 0, [stdout], [ignore])
 AT_CHECK([grep "Added Type Argon as reference to element Ar" stdout], 0, [ignore], [ignore])
Index: tests/regression/Parser/Tremolo-SetAtomdata/post/argon.data
===================================================================
--- tests/regression/Parser/Tremolo-SetAtomdata/post/argon.data	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Parser/Tremolo-SetAtomdata/post/argon.data	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,3 @@
+# ATOMDATA	type	x=3
+Ar	4.72977	8	8	
+Ar	7.3	8	8	
Index: tests/regression/Parser/Tremolo-SetAtomdata/pre/argon.data
===================================================================
--- tests/regression/Parser/Tremolo-SetAtomdata/pre/argon.data	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Parser/Tremolo-SetAtomdata/pre/argon.data	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,3 @@
+# ATOMDATA Id name type x=3
+1	Ar1	Ar	4.72977074	8.	8.	
+2	Ar2	Ar	7.3		8.		8.		
Index: tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at
===================================================================
--- tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
+++ tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -0,0 +1,12 @@
+### parsing tremolo
+
+AT_SETUP([Parser - set tremolo's atomdata])
+AT_KEYWORDS([parser tremolo set-tremolo-atomdata])
+
+file=argon.data
+AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo-SetAtomdata/pre/argon.data $file], 0, [ignore], [ignore])
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i argon.data --set-tremolo-atomdata "type x=3"], 0, [stdout], [ignore])
+AT_CHECK([file=argon.data; diff -I '%.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo-SetAtomdata/post/argon.data], 0, [ignore], [ignore])
+
+AT_CLEANUP
Index: tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at
===================================================================
--- tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,8 @@
 
 AT_SETUP([Parser - loading empty tremolo file])
-AT_KEYWORDS([parser,input,tremolo,emptyfile])
+AT_KEYWORDS([parser input tremolo emptyfile])
 
 file=empty.data
-AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/empty.data $file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/empty.data $file], 0, [ignore], [ignore])
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -o tremolo], 0, [ignore], [ignore])
Index: tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at
===================================================================
--- tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,9 +3,9 @@
 
 AT_SETUP([Parser - loading tremolo file])
-AT_KEYWORDS([parser,load,tremolo])
+AT_KEYWORDS([parser load tremolo])
 
 file=argon.data
-AT_CHECK([../../molecuilder -i $file -o tremolo -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/argon.data], 0, [ignore], [ignore])
-AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/argon.data], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o tremolo -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/argon.data], 0, [ignore], [ignore])
+AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo/post/argon.data], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -13,10 +13,9 @@
 
 AT_SETUP([Parser - loading tremolo file with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,tremolo,undo])
+AT_KEYWORDS([parser load tremolo undo])
 
 file=argon.data
-AT_CHECK([../../molecuilder -i $file -o tremolo -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/argon.data --undo], 0, [ignore], [ignore])
-AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/argon.data], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o tremolo -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/argon.data --undo], 0, [ignore], [ignore])
+AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo/post/empty.data], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -24,10 +23,9 @@
 
 AT_SETUP([Parser - loading tremolo file with Redo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,tremolo,redo])
+AT_KEYWORDS([parser load tremolo redo])
 
 file=argon.data
-AT_CHECK([../../molecuilder -i $file -o tremolo -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/argon.data --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/argon.data], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o tremolo -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/argon.data --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo/post/argon.data], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at
===================================================================
--- tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,8 +3,8 @@
 
 AT_SETUP([Parser - saving tremolo file])
-AT_KEYWORDS([parser,output,tremolo])
+AT_KEYWORDS([parser output tremolo])
 
-AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/test.data --output store.data], 0, [ignore], [ignore])
-AT_CHECK([diff -w -I '#.*' store.data ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/test.data], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/test.data --output store.data], 0, [ignore], [ignore])
+AT_CHECK([diff -w -I '#.*' store.data ${abs_top_srcdir}/tests/regression/Parser/Tremolo/post/test.data], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -12,8 +12,8 @@
 
 AT_SETUP([Parser - saving tremolo from loaded xyz file])
-AT_KEYWORDS([parser,tremolo,xyz])
+AT_KEYWORDS([parser tremolo xyz])
 
-AT_CHECK([../../molecuilder -i test.xyz  -o tremolo -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/test.xyz], 0, [ignore], [ignore])
-AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/test.data], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i test.xyz  -o tremolo -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo/post/test.data], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/Xyz/post/empty.xyz
===================================================================
--- tests/regression/Parser/Xyz/post/empty.xyz	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Xyz/post/empty.xyz	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -1,2 +1,2 @@
 0
-	Created by molecuilder on Tue Oct  6 18:34:23 2009
+	Created by molecuilder on Tue Sep  6 10:31:26 2011, time step 0
Index: tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at
===================================================================
--- tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,8 +2,8 @@
 
 AT_SETUP([Parser - loading empty xyz file])
-AT_KEYWORDS([parser,input,xyz,emptyfile])
+AT_KEYWORDS([parser input xyz emptyfile])
 
 file=empty.xyz
-AT_CHECK([/bin/cp ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/empty.xyz $file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/empty.xyz $file], 0, [ignore], [ignore])
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -o xyz], 0, [ignore], [ignore])
Index: tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at
===================================================================
--- tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,9 +2,9 @@
 
 AT_SETUP([Parser - loading xyz file])
-AT_KEYWORDS([parser,load,xyz])
+AT_KEYWORDS([parser load xyz])
 
 file=test.xyz
-AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/test.xyz], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -12,10 +12,9 @@
 
 AT_SETUP([Parser - loading xyz file with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,xyz,undo])
+AT_KEYWORDS([parser load xyz undo])
 
 file=test.xyz
-AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/test.xyz --undo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/test.xyz --undo], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/empty.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -23,10 +22,9 @@
 
 AT_SETUP([Parser - loading xyz file with Redo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,xyz,redo])
+AT_KEYWORDS([parser load xyz redo])
 
 file=test.xyz
-AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/test.xyz --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/test.xyz --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at
===================================================================
--- tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,9 +2,9 @@
 
 AT_SETUP([Parser - loading xyz file with multiple time steps])
-AT_KEYWORDS([parser,load,xyz,timesteps])
+AT_KEYWORDS([parser load xyz timesteps])
 
 file=testmulti.xyz
-AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/testmulti.xyz], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/testmulti.xyz], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/testmulti.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/testmulti.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -12,10 +12,9 @@
 
 AT_SETUP([Parser - loading xyz file with multiple time steps with Undo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,xyz,timesteps,undo])
+AT_KEYWORDS([parser load xyz timesteps undo])
 
 file=testmulti.xyz
-AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/testmulti.xyz --undo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/empty.xyz], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/testmulti.xyz --undo], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/empty.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -23,10 +22,9 @@
 
 AT_SETUP([Parser - loading xyz file with multiple time steps with Redo])
-AT_XFAIL_IF([/bin/true])
-AT_KEYWORDS([parser,load,xyz,timesteps,redo])
+AT_KEYWORDS([parser load xyz timesteps redo])
 
 file=testmulti.xyz
-AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/testmulti.xyz --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/testmulti.xyz], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o xyz -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/testmulti.xyz --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/testmulti.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at
===================================================================
--- tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,8 +3,8 @@
 
 AT_SETUP([Parser - saving xyz file])
-AT_KEYWORDS([parser,output,xyz])
+AT_KEYWORDS([parser output xyz])
 
-AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/pre/test.xyz --output store.xyz], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*Created by molecuilder.*' store.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/test.xyz --output store.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' store.xyz ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/test.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Parser/testsuite-parser.at
===================================================================
--- tests/regression/Parser/testsuite-parser.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Parser/testsuite-parser.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -25,4 +25,9 @@
 m4_include([Parser/Pdb/testsuite-parser-pdb-with-conects.at])
 
+# bugfix checks
+m4_include([Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at])
+m4_include([Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at])
+m4_include([Parser/Pdb/testsuite-parser-pdb-load-various.at])
+
 # parsing tremolo
 m4_include([Parser/Tremolo/testsuite-parser-tremolo-empty.at])
@@ -35,4 +40,7 @@
 m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at])
 
+# setting tremolo's atomdata line
+m4_include([Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at])
+
 # parsing xyz
 m4_include([Parser/Xyz/testsuite-parser-xyz-empty.at])
Index: tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at
===================================================================
--- tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,5 +2,5 @@
 
 AT_SETUP([Random numbers - set the distribution])
-AT_KEYWORDS([random numbers,set-random-number-distribution,random-number-distribution-parameters])
+AT_KEYWORDS([random numbers set-random-number-distribution random-number-distribution-parameters])
 
 AT_CHECK([../../molecuilder -v 3 --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "max=20;"], 0, [stdout], [stderr])
@@ -12,5 +12,5 @@
 
 AT_SETUP([Random numbers - set the distribution with Undo])
-AT_KEYWORDS([random numbers,set-random-number-distribution,random-number-distribution-parameters,undo])
+AT_KEYWORDS([random numbers set-random-number-distribution random-number-distribution-parameters undo])
 
 AT_CHECK([../../molecuilder -v 3 --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "max=20;" --undo], 0, [stdout], [stderr])
@@ -22,5 +22,5 @@
 
 AT_SETUP([Random numbers - set the distribution with Redo])
-AT_KEYWORDS([random numbers,set-random-number-distribution,random-number-distribution-parameters,redo])
+AT_KEYWORDS([random numbers set-random-number-distribution random-number-distribution-parameters redo])
 
 AT_CHECK([../../molecuilder -v 3 --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "max=20;" --undo --redo], 0, [stdout], [stderr])
Index: tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at
===================================================================
--- tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,5 +2,5 @@
 
 AT_SETUP([Random numbers - set the engine])
-AT_KEYWORDS([random numbers,set-random-number-engine,random-number-engine-parameters])
+AT_KEYWORDS([random numbers set-random-number-engine random-number-engine-parameters])
 
 AT_CHECK([../../molecuilder -v 3 --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=2;"], 0, [stdout], [stderr])
@@ -12,5 +12,5 @@
 
 AT_SETUP([Random numbers - set the engine with Undo])
-AT_KEYWORDS([random numbers,set-random-number-engine,random-number-engine-parameters,undo])
+AT_KEYWORDS([random numbers set-random-number-engine random-number-engine-parameters undo])
 
 AT_CHECK([../../molecuilder -v 3 --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=2;" --undo], 0, [stdout], [stderr])
@@ -22,5 +22,5 @@
 
 AT_SETUP([Random numbers - set the engine with Redo])
-AT_KEYWORDS([random numbers,set-random-number-engine,random-number-engine-parameters,redo])
+AT_KEYWORDS([random numbers set-random-number-engine random-number-engine-parameters redo])
 
 AT_CHECK([../../molecuilder -v 3 --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=2;" --undo --redo], 0, [stdout], [stderr])
Index: tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at
===================================================================
--- tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,11 +2,11 @@
 
 AT_SETUP([Selection - All Atoms])
-AT_KEYWORDS([selection,select-all-atoms])
+AT_KEYWORDS([selection select-all-atoms])
 
 file=allatoms.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/allatoms.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtoms/post/allatoms.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -14,11 +14,11 @@
 
 AT_SETUP([Selection - All Atoms with Undo])
-AT_KEYWORDS([selection,select-all-atoms,undo])
+AT_KEYWORDS([selection select-all-atoms undo])
 
 file=allatoms.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --undo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/box.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtoms/post/box.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -26,11 +26,11 @@
 
 AT_SETUP([Selection - All Atoms with Redo])
-AT_KEYWORDS([selection,select-all-atoms,redo])
+AT_KEYWORDS([selection select-all-atoms redo])
 
 file=allatoms.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --undo --redo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/allatoms.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtoms/post/allatoms.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at
===================================================================
--- tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,11 +3,11 @@
 
 AT_SETUP([Unselection - All Atoms])
-AT_KEYWORDS([unselection,unselect-all-atoms])
+AT_KEYWORDS([unselection unselect-all-atoms])
 
 file=box.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id 0 --unselect-all-atoms -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/box.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtoms/post/box.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -15,11 +15,11 @@
 
 AT_SETUP([Unselection - All Atoms with Undo])
-AT_KEYWORDS([unselection,unselect-all-atoms,undo])
+AT_KEYWORDS([unselection unselect-all-atoms undo])
 
 file=id0_missing.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id 0 --unselect-all-atoms --undo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/id0_missing.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtoms/post/id0_missing.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -27,11 +27,11 @@
 
 AT_SETUP([Unselection - All Atoms with Redo])
-AT_KEYWORDS([unselection,unselect-all-atoms,undo])
+AT_KEYWORDS([unselection unselect-all-atoms undo])
 
 file=box.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtoms/pre/box.xyz .], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id 0 --unselect-all-atoms --undo --redo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/box.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtoms/post/box.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at
===================================================================
--- tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,17 +2,17 @@
 
 AT_SETUP([Selection - All atoms of selected molecules])
-AT_KEYWORDS([selection,select-molecules-atoms])
+AT_KEYWORDS([selection select-molecules-atoms])
 
 file=molecule0.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 1 --select-molecules-atoms -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore])
 
 file=molecule1.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 0 --select-molecules-atoms -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -20,17 +20,17 @@
 
 AT_SETUP([Selection - All atoms of selected molecules with Undo])
-AT_KEYWORDS([selection,select-molecules-atoms,undo])
+AT_KEYWORDS([selection select-molecules-atoms undo])
 
 file=molecule0.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 1 --select-molecules-atoms --undo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/test.xyz], 0, [ignore], [ignore])
 
 file=molecule1.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 0 --select-molecules-atoms --undo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/test.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -38,17 +38,17 @@
 
 AT_SETUP([Selection - All atoms of selected molecules with Redo])
-AT_KEYWORDS([selection,select-molecules-atoms,redo])
+AT_KEYWORDS([selection select-molecules-atoms redo])
 
 file=molecule0.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 1 --select-molecules-atoms --undo --redo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore])
 
 file=molecule1.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 0 --select-molecules-atoms --undo --redo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at
===================================================================
--- tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,17 +3,17 @@
 
 AT_SETUP([Unselection - All atoms of selected molecules])
-AT_KEYWORDS([unselection,unselect-molecules-atoms])
+AT_KEYWORDS([unselection unselect-molecules-atoms])
 
 file=molecule0.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore])
 
 file=molecule1.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -21,17 +21,17 @@
 
 AT_SETUP([Unselection - All atoms of selected molecules with Undo])
-AT_KEYWORDS([unselection,unselect-molecules-atoms,undo])
+AT_KEYWORDS([unselection unselect-molecules-atoms undo])
 
 file=molecule0.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms --undo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/empty.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/empty.xyz], 0, [ignore], [ignore])
 
 file=molecule1.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms --undo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/empty.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/empty.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -39,17 +39,17 @@
 
 AT_SETUP([Unselection - All atoms of selected molecules with Redo])
-AT_KEYWORDS([unselection,unselect-molecules-atoms,redo])
+AT_KEYWORDS([unselection unselect-molecules-atoms redo])
 
 file=molecule0.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms --undo --redo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore])
 
 file=molecule1.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms --undo --redo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at
===================================================================
--- tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,17 +3,17 @@
 # select element by atomic number: 1, 4
 AT_SETUP([Selection - All atoms with specific element by atomic number])
-AT_KEYWORDS([selection,atom,element,select-atom-by-element])
+AT_KEYWORDS([selection atom element select-atom-by-element])
 
 file=test-H_missing.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 1 -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-H_missing.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-H_missing.xyz], 0, [ignore], [ignore])
 
 file=test-Be_missing.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 4 -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-Be_missing.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-Be_missing.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -21,34 +21,34 @@
 
 AT_SETUP([Selection - All atoms with specific element by symbol with Undo])
-AT_KEYWORDS([selection,atom,element,select-atom-by-element,undo])
+AT_KEYWORDS([selection atom element select-atom-by-element undo])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 1 --undo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 4 --undo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
 
 AT_SETUP([Selection - All atoms with specific element by symbol with Redo])
-AT_KEYWORDS([selection,atom,element,select-atom-by-element,redo])
+AT_KEYWORDS([selection atom element select-atom-by-element redo])
 
 file=test-H_missing.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 1 --undo --redo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-H_missing.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-H_missing.xyz], 0, [ignore], [ignore])
 
 file=test-Be_missing.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 4 --undo --redo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-Be_missing.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-Be_missing.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at
===================================================================
--- tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -4,17 +4,17 @@
 # select element by atomic number: 1, 4
 AT_SETUP([Unselection - All atoms with specific element by atomic number])
-AT_KEYWORDS([unselection,atom,element,unselect-atom-by-element])
+AT_KEYWORDS([unselection atom element unselect-atom-by-element])
 
 file=test-H_present.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 1 -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-H_present.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-H_present.xyz], 0, [ignore], [ignore])
 
 file=test-Be_present.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 4 -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-Be_present.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-Be_present.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -22,34 +22,34 @@
 
 AT_SETUP([Unselection - All atoms with specific element by symbol with Undo])
-AT_KEYWORDS([unselection,atom,element,unselect-atom-by-element,undo])
+AT_KEYWORDS([unselection atom element unselect-atom-by-element undo])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 1 --undo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/empty.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/empty.xyz], 0, [ignore], [ignore])
 
 file=test.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 4 --undo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/empty.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/empty.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
 
 AT_SETUP([Unselection - All atoms with specific element by symbol with Redo])
-AT_KEYWORDS([unselection,atom,element,unselect-atom-by-element,redo])
+AT_KEYWORDS([unselection atom element unselect-atom-by-element redo])
 
 file=test-H_present.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 1 --undo --redo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-H_present.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-H_present.xyz], 0, [ignore], [ignore])
 
 file=test-Be_present.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 4 --undo --redo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-Be_present.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-Be_present.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at
===================================================================
--- tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,5 +2,5 @@
 
 AT_SETUP([Selection - atom with specific id])
-AT_KEYWORDS([selection,id,atom,select-atom-by-id])
+AT_KEYWORDS([selection id atom select-atom-by-id])
 # go through all possible ids (0-7) and removed
 i=0
@@ -8,8 +8,8 @@
   file=id${i}_missing.xyz
   # normal
-  AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/pre/test.xyz $file])
+  AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/pre/test.xyz $file])
   AT_CHECK([chmod u+w $file], 0)
   AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id ${i} -r], [], [ignore], [ignore])
-  AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/id${i}_missing.xyz])
+  AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/post/id${i}_missing.xyz])
   ((i+=1))
 done
@@ -18,5 +18,5 @@
 
 AT_SETUP([Selection - atom with specific id with Undo])
-AT_KEYWORDS([selection,id,atom,select-atom-by-id,undo])
+AT_KEYWORDS([selection id atom select-atom-by-id undo])
 # go through all possible ids (0-7) and removed
 i=0
@@ -24,8 +24,8 @@
   file=id${i}_missing.xyz
   # undo
-  AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/pre/test.xyz $file])
+  AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/pre/test.xyz $file])
   AT_CHECK([chmod u+w $file], 0)
   AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id ${i} --undo -r], [], [ignore], [ignore])
-  AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/test-undo.xyz])
+  AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/post/test-undo.xyz])
   ((i+=1))
 done
@@ -34,5 +34,5 @@
 
 AT_SETUP([Selection - atom with specific id with Redo])
-AT_KEYWORDS([selection,id,atom,select-atom-by-id,redo])
+AT_KEYWORDS([selection id atom select-atom-by-id redo])
 # go through all possible ids (0-7) and removed
 i=0
@@ -40,8 +40,8 @@
   file=id${i}_missing.xyz
   # redo
-  AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/pre/test.xyz $file])
+  AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/pre/test.xyz $file])
   AT_CHECK([chmod u+w $file], 0)
   AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id ${i} --undo --redo -r], [], [ignore], [ignore])
-  AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/id${i}_missing.xyz])
+  AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/post/id${i}_missing.xyz])
   ((i+=1))
 done
Index: tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at
===================================================================
--- tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,5 +3,5 @@
 
 AT_SETUP([Unselection - atom with specific id])
-AT_KEYWORDS([unselection,id,atom,unselect-atom-by-id])
+AT_KEYWORDS([unselection id atom unselect-atom-by-id])
 # go through all possible ids (0-7) and remove others
 i=0
@@ -9,8 +9,8 @@
   file=id${i}_present.xyz
   # normal
-  AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/pre/test.xyz $file])
+  AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/pre/test.xyz $file])
   AT_CHECK([chmod u+w $file], 0)
   AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-id ${i} -r], [], [ignore], [ignore])
-  AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/id${i}_present.xyz])
+  AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/post/id${i}_present.xyz])
   ((i+=1))
 done
@@ -19,5 +19,5 @@
 
 AT_SETUP([Unselection - atom with specific id with Undo])
-AT_KEYWORDS([unselection,id,atom,unselect-atom-by-id,undo])
+AT_KEYWORDS([unselection id atom unselect-atom-by-id undo])
 # go through all possible ids (0-7) and remove others
 i=0
@@ -25,8 +25,8 @@
   file=id${i}_present.xyz
   # undo
-  AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/pre/test.xyz $file])
+  AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/pre/test.xyz $file])
   AT_CHECK([chmod u+w $file], 0)
   AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-id ${i} --undo -r], [], [ignore], [ignore])
-  AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/empty.xyz])
+  AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/post/empty.xyz])
   ((i+=1))
 done
@@ -35,5 +35,5 @@
 
 AT_SETUP([Unselection - atom with specific id with Redo])
-AT_KEYWORDS([unselection,id,atom,unselect-atom-by-id,redo])
+AT_KEYWORDS([unselection id atom unselect-atom-by-id redo])
 # go through all possible ids (0-7) and remove others
 i=0
@@ -41,8 +41,8 @@
   file=id${i}_present.xyz
   # redo
-  AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/pre/test.xyz $file])
+  AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/pre/test.xyz $file])
   AT_CHECK([chmod u+w $file], 0)
   AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-id ${i} --undo --redo -r], [], [ignore], [ignore])
-  AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/id${i}_present.xyz])
+  AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/post/id${i}_present.xyz])
   ((i+=1))
 done
Index: tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at
===================================================================
--- tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,11 +3,11 @@
 
 AT_SETUP([Selection - All atoms inside cuboid with defaults])
-AT_KEYWORDS([selection,cuboid,select-atoms-inside-cuboid])
+AT_KEYWORDS([selection cuboid select-atoms-inside-cuboid])
 
 file=allatomsoutsidecuboid.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
 
 # check size of cuboid
@@ -24,11 +24,11 @@
 
 AT_SETUP([Selection - All atoms inside cuboid with defaults with Undo])
-AT_KEYWORDS([selection,cuboid,select-atoms-inside-cuboid,undo])
+AT_KEYWORDS([selection cuboid select-atoms-inside-cuboid undo])
 
 file=allatomsoutsidecuboid.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --undo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -36,11 +36,11 @@
 
 AT_SETUP([Selection - All atoms inside cuboid with defaults with Redo])
-AT_KEYWORDS([selection,cuboid,select-atoms-inside-cuboid,redo])
+AT_KEYWORDS([selection cuboid select-atoms-inside-cuboid redo])
 
 file=allatomsoutsidecuboid.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --undo --redo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
 
 
Index: tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at
===================================================================
--- tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,11 +2,11 @@
 
 AT_SETUP([Selection - All atoms inside cuboid])
-AT_KEYWORDS([selection,cuboid,select-atoms-inside-cuboid])
+AT_KEYWORDS([selection cuboid select-atoms-inside-cuboid])
 
 file=allatomsoutsidecuboid.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
 
 # check size of cuboid
@@ -23,11 +23,11 @@
 
 AT_SETUP([Selection - All atoms inside cuboid with Undo])
-AT_KEYWORDS([selection,cuboid,select-atoms-inside-cuboid,undo])
+AT_KEYWORDS([selection cuboid select-atoms-inside-cuboid undo])
 
 file=allatomsoutsidecuboid.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0  --undo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -35,11 +35,11 @@
 
 AT_SETUP([Selection - All atoms inside cuboid with Redo])
-AT_KEYWORDS([selection,cuboid,select-atoms-inside-cuboid,redo])
+AT_KEYWORDS([selection cuboid select-atoms-inside-cuboid redo])
 
 file=allatomsoutsidecuboid.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0  --undo --redo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
 
 
Index: tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at
===================================================================
--- tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,11 +3,11 @@
 
 AT_SETUP([Unselection - All atoms inside cuboid])
-AT_KEYWORDS([unselection,cuboid,unselect-atoms-inside-cuboid])
+AT_KEYWORDS([unselection cuboid unselect-atoms-inside-cuboid])
 
 file=allatomsinsidecuboid.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz], 0, [ignore], [ignore])
 
 # check size of cuboid
@@ -24,11 +24,11 @@
 
 AT_SETUP([Unselection - All atoms inside cuboid with Undo])
-AT_KEYWORDS([unselection,cuboid,unselect-atoms-inside-cuboid,undo])
+AT_KEYWORDS([unselection cuboid unselect-atoms-inside-cuboid undo])
 
 file=allatomsinsidecuboid.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0  --undo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/empty.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/empty.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -36,11 +36,11 @@
 
 AT_SETUP([Unselection - All atoms inside cuboid with Redo])
-AT_KEYWORDS([unselection,cuboid,unselect-atoms-inside-cuboid,redo])
+AT_KEYWORDS([unselection cuboid unselect-atoms-inside-cuboid redo])
 
 file=allatomsinsidecuboid.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0  --undo --redo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at
===================================================================
--- tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,11 +2,11 @@
 
 AT_SETUP([Selection - All atoms inside sphere])
-AT_KEYWORDS([selection,sphere,select-atoms-inside-sphere])
+AT_KEYWORDS([selection sphere select-atoms-inside-sphere])
 
 file=allatomsoutsidesphere.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 10 --position "10,10,10" -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz], 0, [ignore], [ignore])
 
 # check size of sphere
@@ -23,11 +23,11 @@
 
 AT_SETUP([Selection - All atoms inside sphere with Undo])
-AT_KEYWORDS([selection,sphere,select-atoms-inside-sphere,undo])
+AT_KEYWORDS([selection sphere select-atoms-inside-sphere undo])
 
 file=allatomsoutsidesphere.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 10 --position "10,10,10" --undo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -35,11 +35,11 @@
 
 AT_SETUP([Selection - All atoms inside sphere with Redo])
-AT_KEYWORDS([selection,sphere,select-atoms-inside-sphere,redo])
+AT_KEYWORDS([selection sphere select-atoms-inside-sphere redo])
 
 file=allatomsoutsidesphere.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 10 --position "10,10,10" --undo --redo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at
===================================================================
--- tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,11 +3,11 @@
 
 AT_SETUP([Unselection - All atoms inside sphere])
-AT_KEYWORDS([unselection,sphere,unselect-atoms-inside-sphere])
+AT_KEYWORDS([unselection sphere unselect-atoms-inside-sphere])
 
 file=allatomsinsidesphere.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore])
 
 # check size of sphere
@@ -24,11 +24,11 @@
 
 AT_SETUP([Unselection - All atoms inside sphere with Undo])
-AT_KEYWORDS([unselection,sphere,unselect-atoms-inside-sphere,undo])
+AT_KEYWORDS([unselection sphere unselect-atoms-inside-sphere undo])
 
 file=allatomsinsidesphere.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" --undo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/empty.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/empty.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -36,11 +36,11 @@
 
 AT_SETUP([Unselection - All atoms inside sphere with Redo])
-AT_KEYWORDS([unselection,sphere,unselect-atoms-inside-sphere,redo])
+AT_KEYWORDS([unselection sphere unselect-atoms-inside-sphere redo])
 
 file=allatomsinsidesphere.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" --undo --redo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at
===================================================================
--- tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,11 +2,11 @@
 
 AT_SETUP([Unselection - clear atom selection])
-AT_KEYWORDS([selection,clear,unselect-all-atoms])
+AT_KEYWORDS([selection clear unselect-all-atoms])
 
 file=box.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/ClearAtoms/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id 0 --unselect-all-atoms -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/pre/box.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/ClearAtoms/pre/box.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -14,11 +14,11 @@
 
 AT_SETUP([Unselection - clear atom selection with Undo])
-AT_KEYWORDS([selection,clear,unselect-all-atoms,undo])
+AT_KEYWORDS([selection clear unselect-all-atoms undo])
 
 file=id0_missing.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/ClearAtoms/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id 0 --unselect-all-atoms --undo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/post/id0_missing.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/ClearAtoms/post/id0_missing.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -26,11 +26,11 @@
 
 AT_SETUP([Unselection - clear atom selection with Redo])
-AT_KEYWORDS([selection,clear,unselect-all-atoms,redo])
+AT_KEYWORDS([selection clear unselect-all-atoms redo])
 
 file=box.xyz
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/pre/box.xyz $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/ClearAtoms/pre/box.xyz $file], 0)
 AT_CHECK([chmod u+w $file], 0)
 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id 0 --unselect-all-atoms --undo --redo -r], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/pre/box.xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/ClearAtoms/pre/box.xyz], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at
===================================================================
--- tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,7 +3,7 @@
 
 AT_SETUP([Selection - All Molecules])
-AT_KEYWORDS([selection,molecule,select-all-molecules])
+AT_KEYWORDS([selection molecule select-all-molecules])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/AllMolecules"
 srcfile=box.xyz
 testfile=test.xyz
@@ -17,7 +17,7 @@
 
 AT_SETUP([Selection - All Molecules with Undo])
-AT_KEYWORDS([selection,molecule,select-all-molecules,undo])
+AT_KEYWORDS([selection molecule select-all-molecules undo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/AllMolecules"
 srcfile=box.xyz
 testfile=test.xyz
@@ -31,7 +31,7 @@
 
 AT_SETUP([Selection - All Molecules with Redo])
-AT_KEYWORDS([selection,molecule,select-all-molecules,redo])
+AT_KEYWORDS([selection molecule select-all-molecules redo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/AllMolecules"
 srcfile=box.xyz
 testfile=test.xyz
Index: tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at
===================================================================
--- tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,7 +3,7 @@
 
 AT_SETUP([Unselection - All Molecules])
-AT_KEYWORDS([unselection,molecule,unselect-all-molecules])
+AT_KEYWORDS([unselection molecule unselect-all-molecules])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/AllMolecules"
 srcfile=box.xyz
 testfile=test.xyz
@@ -17,7 +17,7 @@
 
 AT_SETUP([Unselection - All Molecules with Undo])
-AT_KEYWORDS([unselection,molecule,unselect-all-molecules,undo])
+AT_KEYWORDS([unselection molecule unselect-all-molecules undo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/AllMolecules"
 srcfile=box.xyz
 testfile=test.xyz
@@ -31,7 +31,7 @@
 
 AT_SETUP([Unselection - All Molecules with Redo])
-AT_KEYWORDS([unselection,molecule,unselect-all-molecules,redo])
+AT_KEYWORDS([unselection molecule unselect-all-molecules redo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/AllMolecules"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/AllMolecules"
 srcfile=box.xyz
 testfile=test.xyz
Index: tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at
===================================================================
--- tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,7 +3,7 @@
 
 AT_SETUP([Selection - Clear molecule selection])
-AT_KEYWORDS([selection,molecule,clear-molecule-selection])
+AT_KEYWORDS([selection molecule clear-molecule-selection])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/ClearMolecules"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/ClearMolecules"
 srcfile=box.xyz
 testfile=test.xyz
@@ -17,7 +17,7 @@
 
 AT_SETUP([Selection - Clear molecule selection with Undo])
-AT_KEYWORDS([selection,molecule,clear-molecule-selection,undo])
+AT_KEYWORDS([selection molecule clear-molecule-selection undo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/ClearMolecules"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/ClearMolecules"
 srcfile=box.xyz
 testfile=test.xyz
@@ -31,7 +31,7 @@
 
 AT_SETUP([Selection - Clear molecule selection with Redo])
-AT_KEYWORDS([selection,molecule,clear-molecule-selection,redo])
+AT_KEYWORDS([selection molecule clear-molecule-selection redo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/ClearMolecules"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/ClearMolecules"
 srcfile=box.xyz
 testfile=test.xyz
Index: tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,7 +3,7 @@
 
 AT_SETUP([Selection - Molecule by formula])
-AT_KEYWORDS([selection,molecule,select-molecules-by-formula])
+AT_KEYWORDS([selection molecule select-molecules-by-formula])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
@@ -13,5 +13,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
@@ -21,5 +21,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
@@ -33,7 +33,7 @@
 
 AT_SETUP([Selection - Molecule by formula with Undo])
-AT_KEYWORDS([selection,molecule,select-molecules-by-formula,undo])
+AT_KEYWORDS([selection molecule select-molecules-by-formula undo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
@@ -43,5 +43,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
@@ -51,5 +51,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
@@ -63,7 +63,7 @@
 
 AT_SETUP([Selection - Molecule by formula with Redo])
-AT_KEYWORDS([selection,molecule,select-molecules-by-formula,redo])
+AT_KEYWORDS([selection molecule select-molecules-by-formula redo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
@@ -73,5 +73,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
@@ -81,5 +81,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
Index: tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,7 +3,7 @@
 
 AT_SETUP([Unselection - Molecule by formula])
-AT_KEYWORDS([unselection,molecule,unselect-molecules-by-formula])
+AT_KEYWORDS([unselection molecule unselect-molecules-by-formula])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
@@ -13,5 +13,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
@@ -21,5 +21,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
@@ -33,7 +33,7 @@
 
 AT_SETUP([Unselection - Molecule by formula with Undo])
-AT_KEYWORDS([unselection,molecule,unselect-molecules-by-formula,undo])
+AT_KEYWORDS([unselection molecule unselect-molecules-by-formula undo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
@@ -43,5 +43,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
@@ -51,5 +51,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
@@ -63,7 +63,7 @@
 
 AT_SETUP([Unselection - Molecule by formula with Redo])
-AT_KEYWORDS([unselection,molecule,unselect-molecules-by-formula,redo])
+AT_KEYWORDS([unselection molecule unselect-molecules-by-formula redo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
@@ -73,5 +73,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
@@ -81,5 +81,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 testfile=test.xyz
Index: tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at
===================================================================
--- tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,7 +3,7 @@
 
 AT_SETUP([Selection - Molecule by id])
-AT_KEYWORDS([selection,molecule,select-molecule-by-id])
+AT_KEYWORDS([selection molecule select-molecule-by-id])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeById"
 srcfile=box.xyz
 testfile=test.xyz
@@ -17,7 +17,7 @@
 
 AT_SETUP([Selection - Molecule by id with Undo])
-AT_KEYWORDS([selection,molecule,select-molecule-by-id,undo])
+AT_KEYWORDS([selection molecule select-molecule-by-id undo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeById"
 srcfile=box.xyz
 testfile=test.xyz
@@ -31,7 +31,7 @@
 
 AT_SETUP([Selection - Molecule by id with Redo])
-AT_KEYWORDS([selection,molecule,select-molecule-by-id,redo])
+AT_KEYWORDS([selection molecule select-molecule-by-id redo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeById"
 srcfile=box.xyz
 testfile=test.xyz
Index: tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at
===================================================================
--- tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,7 +3,7 @@
 
 AT_SETUP([Unselection - Molecule by id])
-AT_KEYWORDS([unselection,molecule,unselect-molecule-by-id])
+AT_KEYWORDS([unselection molecule unselect-molecule-by-id])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeById"
 srcfile=box.xyz
 testfile=test.xyz
@@ -17,7 +17,7 @@
 
 AT_SETUP([Unselection - Molecule by id with Undo])
-AT_KEYWORDS([unselection,molecule,unselect-molecule-by-id,undo])
+AT_KEYWORDS([unselection molecule unselect-molecule-by-id undo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeById"
 srcfile=box.xyz
 testfile=test.xyz
@@ -31,7 +31,7 @@
 
 AT_SETUP([Unselection - Molecule by id with Redo])
-AT_KEYWORDS([unselection,molecule,unselect-molecule-by-id,redo])
+AT_KEYWORDS([unselection molecule unselect-molecule-by-id redo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeById"
 srcfile=box.xyz
 testfile=test.xyz
Index: tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,7 +2,7 @@
 
 AT_SETUP([Selection - Molecules by name])
-AT_KEYWORDS([selection,molecule,select-molecules-by-name])
+AT_KEYWORDS([selection molecule select-molecules-by-name])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName"
 srcfile=test.xyz
 testfile=test.xyz
@@ -16,7 +16,7 @@
 
 AT_SETUP([Selection - Molecules by name with Undo])
-AT_KEYWORDS([selection,molecule,select-molecules-by-name,undo])
+AT_KEYWORDS([selection molecule select-molecules-by-name undo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName"
 srcfile=test.xyz
 testfile=test.xyz
@@ -30,7 +30,7 @@
 
 AT_SETUP([Selection - Molecules by name with Redo])
-AT_KEYWORDS([selection,molecule,select-molecules-by-name,redo])
+AT_KEYWORDS([selection molecule select-molecules-by-name redo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName"
 srcfile=test.xyz
 testfile=test.xyz
Index: tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,7 +3,7 @@
 
 AT_SETUP([Unselection - Molecules by name])
-AT_KEYWORDS([unselection,molecule,unselect-molecules-by-name])
+AT_KEYWORDS([unselection molecule unselect-molecules-by-name])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName"
 srcfile=test.xyz
 testfile=test.xyz
@@ -17,7 +17,7 @@
 
 AT_SETUP([Unselection - Molecules by name with Undo])
-AT_KEYWORDS([unselection,molecule,unselect-molecules-by-name,undo])
+AT_KEYWORDS([unselection molecule unselect-molecules-by-name undo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName"
 srcfile=test.xyz
 testfile=test.xyz
@@ -31,7 +31,7 @@
 
 AT_SETUP([Unselection - Molecules by name with Redo])
-AT_KEYWORDS([unselection,molecule,unselect-molecules-by-name,redo])
+AT_KEYWORDS([unselection molecule unselect-molecules-by-name redo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName"
 srcfile=test.xyz
 testfile=test.xyz
Index: tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,7 +3,7 @@
 
 AT_SETUP([Selection - Molecule by order, backward])
-AT_KEYWORDS([selection,molecule,select-molecule-by-order])
+AT_KEYWORDS([selection molecule select-molecule-by-order])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -13,5 +13,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -25,7 +25,7 @@
 
 AT_SETUP([Selection - Molecule by order, backward with Undo])
-AT_KEYWORDS([selection,molecule,select-molecule-by-order,undo])
+AT_KEYWORDS([selection molecule select-molecule-by-order undo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -35,5 +35,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -47,7 +47,7 @@
 
 AT_SETUP([Selection - Molecule by order, backward with Redo])
-AT_KEYWORDS([selection,molecule,select-molecule-by-order,redo])
+AT_KEYWORDS([selection molecule select-molecule-by-order redo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -57,5 +57,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
Index: tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,7 +3,7 @@
 
 AT_SETUP([Selection - Molecule by order, forward])
-AT_KEYWORDS([selection,molecule,select-molecule-by-order])
+AT_KEYWORDS([selection molecule select-molecule-by-order])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -13,5 +13,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -25,7 +25,7 @@
 
 AT_SETUP([Selection - Molecule by order, forward with Undo])
-AT_KEYWORDS([selection,molecule,select-molecule-by-order,undo])
+AT_KEYWORDS([selection molecule select-molecule-by-order undo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -35,5 +35,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -47,7 +47,7 @@
 
 AT_SETUP([Selection - Molecule by order, forward with Redo])
-AT_KEYWORDS([selection,molecule,select-molecule-by-order,redo])
+AT_KEYWORDS([selection molecule select-molecule-by-order redo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -57,5 +57,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
Index: tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,7 +3,7 @@
 
 AT_SETUP([Unselection - Molecule by order, backward])
-AT_KEYWORDS([unselection,molecule,unselect-molecule-by-order])
+AT_KEYWORDS([unselection molecule unselect-molecule-by-order])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -13,5 +13,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -25,7 +25,7 @@
 
 AT_SETUP([Unselection - Molecule by order, backward with Undo])
-AT_KEYWORDS([unselection,molecule,unselect-molecule-by-order,undo])
+AT_KEYWORDS([unselection molecule unselect-molecule-by-order undo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -35,5 +35,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -47,7 +47,7 @@
 
 AT_SETUP([Unselection - Molecule by order, backward with Redo])
-AT_KEYWORDS([unselection,molecule,unselect-molecule-by-order,redo])
+AT_KEYWORDS([unselection molecule unselect-molecule-by-order redo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -57,5 +57,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
Index: tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,7 +3,7 @@
 
 AT_SETUP([Unselection - Molecule by order, forward])
-AT_KEYWORDS([unselection,molecule,unselect-molecule-by-order])
+AT_KEYWORDS([unselection molecule unselect-molecule-by-order])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -13,5 +13,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -25,7 +25,7 @@
 
 AT_SETUP([Unselection - Molecule by order, forward with Undo])
-AT_KEYWORDS([unselection,molecule,unselect-molecule-by-order,undo])
+AT_KEYWORDS([unselection molecule unselect-molecule-by-order undo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -35,5 +35,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -47,7 +47,7 @@
 
 AT_SETUP([Unselection - Molecule by order, forward with Redo])
-AT_KEYWORDS([unselection,molecule,unselect-molecule-by-order,redo])
+AT_KEYWORDS([unselection molecule unselect-molecule-by-order redo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
@@ -57,5 +57,5 @@
 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
 srcfile=twowater.xyz
 testfile=test.xyz
Index: tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at
===================================================================
--- tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,7 +2,7 @@
 
 AT_SETUP([Selection - Molecules by atom selection])
-AT_KEYWORDS([selection,molecule,select-atoms-molecules])
+AT_KEYWORDS([selection molecule select-atoms-molecules])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom"
 srcfile=box.xyz
 testfile=test.xyz
@@ -16,7 +16,7 @@
 
 AT_SETUP([Selection - Molecules by atom selection with Undo])
-AT_KEYWORDS([selection,molecule,select-atoms-molecules,undo])
+AT_KEYWORDS([selection molecule select-atoms-molecules undo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom"
 srcfile=box.xyz
 testfile=test.xyz
@@ -30,7 +30,7 @@
 
 AT_SETUP([Selection - Molecules by atom selection with Redo])
-AT_KEYWORDS([selection,molecule,select-atoms-molecules,redo])
+AT_KEYWORDS([selection molecule select-atoms-molecules redo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom"
 srcfile=box.xyz
 testfile=test.xyz
Index: tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at
===================================================================
--- tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -3,7 +3,7 @@
 
 AT_SETUP([Unselection - Molecules by atom selection])
-AT_KEYWORDS([unselection,molecule,unselect-atoms-molecules])
+AT_KEYWORDS([unselection molecule unselect-atoms-molecules])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom"
 srcfile=box.xyz
 testfile=test.xyz
@@ -17,7 +17,7 @@
 
 AT_SETUP([Unselection - Molecules by atom selection with Undo])
-AT_KEYWORDS([unselection,molecule,unselect-atoms-molecules,undo])
+AT_KEYWORDS([unselection molecule unselect-atoms-molecules undo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom"
 srcfile=box.xyz
 testfile=test.xyz
@@ -31,7 +31,7 @@
 
 AT_SETUP([Unselection - Molecules by atom selection with Redo])
-AT_KEYWORDS([unselection,molecule,unselect-atoms-molecules,redo])
+AT_KEYWORDS([unselection molecule unselect-atoms-molecules redo])
 
-regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeOfAtom"
+regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom"
 srcfile=box.xyz
 testfile=test.xyz
Index: tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at
===================================================================
--- tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,13 +2,13 @@
 
 AT_SETUP([Tesselation - big convex Envelope])
-AT_KEYWORDS([Tesselation,convex,convex-envelope])
+AT_KEYWORDS([Tesselation convex convex-envelope])
 AT_XFAIL_IF([/bin/true])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/BigConvex/pre/test./conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Tesselation/BigConvex/pre/test./conf $file], 0)
 convexfile=ConvexEnvelope
 AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --convex-envelope --convex-file $convexfile --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])
-AT_CHECK([diff ${convexfile}.dat ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/BigConvex/post/ConvexEnvelope.dat], 0, [ignore], [ignore])
-#AT_CHECK([diff ${convexfile}.r3d ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/BigConvex/post/ConvexEnvelope.r3d], 0, [ignore], [ignore])
+AT_CHECK([diff ${convexfile}.dat ${abs_top_srcdir}/tests/regression/Tesselation/BigConvex/post/ConvexEnvelope.dat], 0, [ignore], [ignore])
+#AT_CHECK([diff ${convexfile}.r3d ${abs_top_srcdir}/tests/regression/Tesselation/BigConvex/post/ConvexEnvelope.r3d], 0, [ignore], [ignore])
 AT_CHECK([fgrep "tesselated volume area is 16.4016 angstrom^3" stdout], 0, [ignore], [ignore])
 
Index: tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at
===================================================================
--- tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,12 +2,12 @@
 
 AT_SETUP([Tesselation - Big non-Convex Envelope])
-AT_KEYWORDS([Tesselation,nonconvex,nonconvex-envelope])
+AT_KEYWORDS([Tesselation nonconvex nonconvex-envelope])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/BigNonConvex/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Tesselation/BigNonConvex/pre/test.conf $file], 0)
 nonconvexfile=NonConvexEnvelope
 AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 -N 4. --nonconvex-file $nonconvexfile], 0, [stdout], [stderr])
-AT_CHECK([diff ${nonconvexfile}.dat ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/BigNonConvex/post/NonConvexEnvelope.dat], 0, [ignore], [ignore])
-#AT_CHECK([diff ${nonconvexfile}.r3d ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/BigNonConvex/post/NonConvexEnvelope.r3d], 0, [ignore], [ignore])
+AT_CHECK([diff ${nonconvexfile}.dat ${abs_top_srcdir}/tests/regression/Tesselation/BigNonConvex/post/NonConvexEnvelope.dat], 0, [ignore], [ignore])
+#AT_CHECK([diff ${nonconvexfile}.r3d ${abs_top_srcdir}/tests/regression/Tesselation/BigNonConvex/post/NonConvexEnvelope.r3d], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at
===================================================================
--- tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,12 +2,12 @@
 
 AT_SETUP([Tesselation - Convex Envelope])
-AT_KEYWORDS([Tesselation,convex,convex-envelope])
+AT_KEYWORDS([Tesselation convex convex-envelope])
 
 file=test.conf
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/Convex/pre/test.conf $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Tesselation/Convex/pre/test.conf $file], 0)
 convexfile=ConvexEnvelope
 AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --convex-envelope --convex-file $convexfile --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])
-AT_CHECK([diff ${convexfile}.dat ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/Convex/post/ConvexEnvelope.dat], 0, [ignore], [ignore])
-#AT_CHECK([diff ${convexfile}.r3d ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/Convex/post/ConvexEnvelope.r3d], 0, [ignore], [ignore])
+AT_CHECK([diff ${convexfile}.dat ${abs_top_srcdir}/tests/regression/Tesselation/Convex/post/ConvexEnvelope.dat], 0, [ignore], [ignore])
+#AT_CHECK([diff ${convexfile}.r3d ${abs_top_srcdir}/tests/regression/Tesselation/Convex/post/ConvexEnvelope.r3d], 0, [ignore], [ignore])
 AT_CHECK([fgrep "tesselated volume area is 16.4016 angstrom^3" stdout], 0, [ignore], [ignore])
 AT_CHECK([diff ConvexEnvelope.dat NonConvexEnvelope.dat], 0, [ignore], [ignore])
Index: tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at
===================================================================
--- tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -2,11 +2,11 @@
 
 AT_SETUP([Tesselation - Non-Convex Envelope])
-AT_KEYWORDS([Tesselation,nonconvex,nonconvex-envelope])
+AT_KEYWORDS([Tesselation nonconvex nonconvex-envelope])
 
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/NonConvex/pre/test.conf .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Tesselation/NonConvex/pre/test.conf .], 0)
 nonconvexfile=NonConvexEnvelope
 AT_CHECK([../../molecuilder -i test.conf  --select-molecule-by-id 0 -N 4. --nonconvex-file $nonconvexfile], 0, [stdout], [stderr])
-AT_CHECK([diff ${nonconvexfile}.dat ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/NonConvex/post/NonConvexEnvelope.dat], 0, [ignore], [ignore])
-#AT_CHECK([diff ${nonconvexfile}.r3d ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/NonConvex/post/NonConvexEnvelope.r3d], 0, [ignore], [ignore])
+AT_CHECK([diff ${nonconvexfile}.dat ${abs_top_srcdir}/tests/regression/Tesselation/NonConvex/post/NonConvexEnvelope.dat], 0, [ignore], [ignore])
+#AT_CHECK([diff ${nonconvexfile}.r3d ${abs_top_srcdir}/tests/regression/Tesselation/NonConvex/post/NonConvexEnvelope.r3d], 0, [ignore], [ignore])
 
 AT_CLEANUP
Index: tests/regression/molecuilder.in
===================================================================
--- tests/regression/molecuilder.in	(revision 6a5108701db116011bdc260e154e48610a36cc4a)
+++ tests/regression/molecuilder.in	(revision a8b9136123589e07842ffdaf5264dce9ddfeae73)
@@ -20,8 +20,8 @@
 --track-origins=yes \
 --show-reachable=yes \
-"${topdir}/src/molecuilder" \
+"${AUTOTEST_PATH}/molecuilder" \
 ${1+"$@"}
 else
-"${topdir}/src/molecuilder" \
+"${AUTOTEST_PATH}/molecuilder" \
 ${1+"$@"}
 fi
