Changes in src/atom.cpp [c084cc:0ba410]

File:

• src/atom.cpp (modified) (3 diffs)

src/atom.cpp

@@ -19 +19 @@
 
 #include <iomanip>
+#include <iostream>
 
 /************************************* Functions for class atom *************************************/
@@ -109 +110 @@
 };
 
+bool atom::isFather(const atom *ptr){
+  return ptr==father;
+}
+
 /** Checks whether atom is within the given box.
  * \param offset offset to box origin
@@ -161 +166 @@
   * \return true - \a *out present, false - \a *out is NULL
  */
-bool atom::OutputArrayIndexed(ostream * const out, const int *ElementNo, int *AtomNo, const char *comment) const
+bool atom::OutputArrayIndexed(ostream * const out,const enumeration<const element*> &elementLookup, int *AtomNo, const char *comment) const
 {
   AtomNo[type->Z]++;  // increment number
   if (out != NULL) {
-    *out << "Ion_Type" << ElementNo[type->Z] << "_" << AtomNo[type->Z] << "\t"  << fixed << setprecision(9) << showpoint;
+    cout << "Looking for atom with element " << *type << endl;
+    ASSERT(elementLookup.there.find(type)!=elementLookup.there.end(),"Type of this atom was not in the formula upon enumeration");
+    *out << "Ion_Type" << elementLookup.there.find(type)->second << "_" << AtomNo[type->Z] << "\t"  << fixed << setprecision(9) << showpoint;
     *out << x[0] << "\t" << x[1] << "\t" << x[2];
     *out << "\t" << FixedIon;