Changes in src/World.cpp [6d574a:84c494]

File:

• src/World.cpp (modified) (8 diffs)

src/World.cpp

@@ -14 +14 @@
 #include "molecule.hpp"
 #include "periodentafel.hpp"
+#include "ThermoStatContainer.hpp"
 #include "Descriptors/AtomDescriptor.hpp"
 #include "Descriptors/AtomDescriptor_impl.hpp"
@@ -21 +22 @@
 #include "Actions/ManipulateAtomsProcess.hpp"
 #include "Helpers/Assert.hpp"
+#include "Box.hpp"
+#include "Matrix.hpp"
 
 #include "Patterns/Singleton_impl.hpp"
@@ -73 +76 @@
 // system
 
-double * World::getDomain() {
-  return cell_size;
+Box& World::getDomain() {
+  return *cell_size;
+}
+
+void World::setDomain(const Matrix &mat){
+  *cell_size = mat;
 }
 
 void World::setDomain(double * matrix)
 {
-
+  Matrix M = ReturnFullMatrixforSymmetric(matrix);
+  cell_size->setM(M);
 }
 
@@ -90 +98 @@
   defaultName = name;
 };
+
+class ThermoStatContainer * World::getThermostats()
+{
+  return Thermostats;
+}
+
 
 int World::getExitFlag() {
@@ -126 +140 @@
   molecules.erase(id);
 }
-
-double *World::cell_size = NULL;
 
 atom *World::createAtom(){
@@ -282 +294 @@
     periode(new periodentafel),
     configuration(new config),
+    Thermostats(new ThermoStatContainer),
     ExitFlag(0),
     atoms(),
@@ -289 +302 @@
     molecules_deprecated(new MoleculeListClass(this))
 {
-  cell_size = new double[6];
-  cell_size[0] = 20.;
-  cell_size[1] = 0.;
-  cell_size[2] = 20.;
-  cell_size[3] = 0.;
-  cell_size[4] = 0.;
-  cell_size[5] = 20.;
+  cell_size = new Box;
+  Matrix domain;
+  domain.at(0,0) = 20;
+  domain.at(1,1) = 20;
+  domain.at(2,2) = 20;
+  cell_size->setM(domain);
   defaultName = "none";
   molecules_deprecated->signOn(this);
@@ -303 +315 @@
 {
   molecules_deprecated->signOff(this);
-  delete[] cell_size;
+  delete cell_size;
   delete molecules_deprecated;
   delete periode;
   delete configuration;
+  delete Thermostats;
   MoleculeSet::iterator molIter;
   for(molIter=molecules.begin();molIter!=molecules.end();++molIter){