Changes in src/builder.cpp [cbc5fb:aac3ef]

File:

• src/builder.cpp (modified) (9 diffs)

src/builder.cpp

@@ -66 +66 @@
 #include "linkedcell.hpp"
 #include "log.hpp"
-#include "memoryusageobserverunittest.hpp"
+#include "memoryusageobserver.hpp"
 #include "molecule.hpp"
 #include "periodentafel.hpp"
@@ -1432 +1432 @@
      }
      if (mol == NULL) {
-       mol = World::get()->createMolecule();
+       mol = new molecule(periode);
        mol->ActiveFlag = true;
        if (ConfigFileName != NULL)
@@ -1481 +1481 @@
                 SaveFlag = true;
                 Log() << Verbose(1) << "Adding new atom with element " << argv[argptr] << " at (" << argv[argptr+1] << "," << argv[argptr+2] << "," << argv[argptr+3] << "), ";
-                first = World::get()->createAtom();
+                first = new atom;
                 first->type = periode->FindElement(atoi(argv[argptr]));
                 if (first->type != NULL)
@@ -1634 +1634 @@
                 Log() << Verbose(1) << "Filling Box with water molecules." << endl;
                 // construct water molecule
-                molecule *filler = World::get()->createMolecule();
+                molecule *filler = new molecule(periode);
                 molecule *Filling = NULL;
                 atom *second = NULL, *third = NULL;
@@ -1641 +1641 @@
 //                first->x.Zero();
 //                filler->AddAtom(first);
-                first = World::get()->createAtom();
+                first = new atom();
                 first->type = periode->FindElement(1);
                 first->x.Init(0.441, -0.143, 0.);
                 filler->AddAtom(first);
-                second = World::get()->createAtom();
+                second = new atom();
                 second->type = periode->FindElement(1);
                 second->x.Init(-0.464, 1.137, 0.0);
                 filler->AddAtom(second);
-                third = World::get()->createAtom();
+                third = new atom();
                 third->type = periode->FindElement(8);
                 third->x.Init(-0.464, 0.177, 0.);
@@ -1664 +1664 @@
                   molecules->insert(Filling);
                 }
-                World::get()->destroyMolecule(filler);
+                delete(filler);
                 argptr+=6;
               }
@@ -2097 +2097 @@
                       x.AddVector(&y); // per factor one cell width further
                       for (int k=count;k--;) { // go through every atom of the original cell
-                        first = World::get()->createAtom(); // create a new body
+                        first = new atom(); // create a new body
                         first->x.CopyVector(vectors[k]);  // use coordinate of original atom
                         first->x.AddVector(&x);      // translate the coordinates
@@ -2160 +2160 @@
   Action *eraseMoleculeAction = new MethodAction("eraseMoleculeAction",boost::bind(&MoleculeListClass::eraseMolecule,molecules));
   new ActionMenuItem('r',"remove a molecule",editMoleculesMenu,eraseMoleculeAction);
+
 }
 
@@ -2203 +2204 @@
     if(World::get()->numMolecules() == 0){
         mol = World::get()->createMolecule();
-        World::get()->getMolecules()->insert(mol);
-        cout << "Molecule created" << endl;
         if(mol->cell_size[0] == 0.){
             Log() << Verbose(0) << "enter lower tridiagonal form of basis matrix" << endl << endl;