Changes in src/moleculelist.cpp [24a5e0:46d958]

File:

• src/moleculelist.cpp (modified) (12 diffs)

src/moleculelist.cpp

@@ -7 +7 @@
 #include <cstring>
 
-#include "World.hpp"
 #include "atom.hpp"
 #include "bond.hpp"
@@ -25 +24 @@
 /** Constructor for MoleculeListClass.
  */
-MoleculeListClass::MoleculeListClass(World *_world) :
-  world(_world)
+MoleculeListClass::MoleculeListClass()
 {
   // empty lists
@@ -40 +38 @@
   for (MoleculeList::iterator ListRunner = ListOfMolecules.begin(); ListRunner != ListOfMolecules.end(); ListRunner++) {
     Log() << Verbose(4) << "ListOfMolecules: Freeing " << *ListRunner << "." << endl;
-    world->destroyMolecule(*ListRunner);
+    delete (*ListRunner);
   }
   Log() << Verbose(4) << "Freeing ListOfMolecules." << endl;
@@ -139 +137 @@
  * \param *out output stream
  */
-void MoleculeListClass::Enumerate(ostream *out)
+void MoleculeListClass::Enumerate(ofstream *out)
 {
   element* Elemental = NULL;
@@ -215 +213 @@
   // remove src
   ListOfMolecules.remove(srcmol);
-  World::get()->destroyMolecule(srcmol);
+  delete(srcmol);
   return true;
 };
@@ -750 +748 @@
 void MoleculeListClass::DissectMoleculeIntoConnectedSubgraphs(const periodentafel * const periode, config * const configuration)
 {
-  molecule *mol = World::get()->createMolecule();
+  molecule *mol = new molecule(periode);
   atom *Walker = NULL;
   atom *Advancer = NULL;
@@ -775 +773 @@
     }
     // remove the molecule
-    World::get()->destroyMolecule(*MolRunner);
+    delete(*MolRunner);
     ListOfMolecules.erase(MolRunner);
   }
@@ -797 +795 @@
   molecule **molecules = Malloc<molecule *>(MolCount, "config::Load() - **molecules");
   for (int i=0;i<MolCount;i++) {
-    molecules[i] = World::get()->createMolecule();
+    molecules[i] = (molecule*) new molecule(mol->elemente);
     molecules[i]->ActiveFlag = true;
     strncpy(molecules[i]->name, mol->name, MAXSTRINGSIZE);
@@ -895 +893 @@
   OBSERVE;
   molecule *mol = NULL;
-  mol = World::get()->createMolecule();
+  mol = new molecule(periode);
   insert(mol);
 };
@@ -904 +902 @@
   char filename[MAXSTRINGSIZE];
   Log() << Verbose(0) << "Format should be XYZ with: ShorthandOfElement\tX\tY\tZ" << endl;
-  mol = World::get()->createMolecule();
+  mol = new molecule(periode);
   do {
     Log() << Verbose(0) << "Enter file name: ";
@@ -962 +960 @@
       mol = *ListRunner;
       ListOfMolecules.erase(ListRunner);
-      World::get()->destroyMolecule(mol);
+      delete(mol);
       break;
     }
@@ -1009 +1007 @@
   // remove the leaf itself
   if (Leaf != NULL) {
-    World::get()->destroyMolecule(Leaf);
+    delete (Leaf);
     Leaf = NULL;
   }