Changes in src/builder.cpp [aac3ef:6a661c]

File:

• src/builder.cpp (modified) (10 diffs)

src/builder.cpp ¶

@@ -451 +451 @@
   mol->Mirror((const Vector *)&n);
 };
+>>>>>>> MenuRefactoring:molecuilder/src/builder.cpp
 
 /** Submenu for removing the atoms from the molecule.
@@ -1432 +1433 @@
      }
      if (mol == NULL) {
-       mol = new molecule(periode);
+       mol = World::get()->createMolecule();
        mol->ActiveFlag = true;
        if (ConfigFileName != NULL)
@@ -1481 +1482 @@
                 SaveFlag = true;
                 Log() << Verbose(1) << "Adding new atom with element " << argv[argptr] << " at (" << argv[argptr+1] << "," << argv[argptr+2] << "," << argv[argptr+3] << "), ";
-                first = new atom;
+                first = World::get()->createAtom();
                 first->type = periode->FindElement(atoi(argv[argptr]));
                 if (first->type != NULL)
@@ -1634 +1635 @@
                 Log() << Verbose(1) << "Filling Box with water molecules." << endl;
                 // construct water molecule
-                molecule *filler = new molecule(periode);
+                molecule *filler = World::get()->createMolecule();
                 molecule *Filling = NULL;
                 atom *second = NULL, *third = NULL;
@@ -1641 +1642 @@
 //                first->x.Zero();
 //                filler->AddAtom(first);
-                first = new atom();
+                first = World::get()->createAtom();
                 first->type = periode->FindElement(1);
                 first->x.Init(0.441, -0.143, 0.);
                 filler->AddAtom(first);
-                second = new atom();
+                second = World::get()->createAtom();
                 second->type = periode->FindElement(1);
                 second->x.Init(-0.464, 1.137, 0.0);
                 filler->AddAtom(second);
-                third = new atom();
+                third = World::get()->createAtom();
                 third->type = periode->FindElement(8);
                 third->x.Init(-0.464, 0.177, 0.);
@@ -1664 +1665 @@
                   molecules->insert(Filling);
                 }
-                delete(filler);
+                World::get()->destroyMolecule(filler);
                 argptr+=6;
               }
@@ -2097 +2098 @@
                       x.AddVector(&y); // per factor one cell width further
                       for (int k=count;k--;) { // go through every atom of the original cell
-                        first = new atom(); // create a new body
+                        first = World::get()->createAtom(); // create a new body
                         first->x.CopyVector(vectors[k]);  // use coordinate of original atom
                         first->x.AddVector(&x);      // translate the coordinates
@@ -2204 +2205 @@
     if(World::get()->numMolecules() == 0){
         mol = World::get()->createMolecule();
+        World::get()->getMolecules()->insert(mol);
         if(mol->cell_size[0] == 0.){
             Log() << Verbose(0) << "enter lower tridiagonal form of basis matrix" << endl << endl;
@@ -2215 +2217 @@
 
     {
-      cout << ESPACKVersion << endl;
-
       setVerbosity(0);
 
@@ -2222 +2222 @@
       populaters.MakeEditMoleculesMenu = populateEditMoleculesMenu;
 
+#ifdef USE_GUI_QT
+      UIFactory::makeUserInterface(UIFactory::QT4);
+#else
+      cout << ESPACKVersion << endl;
       UIFactory::makeUserInterface(UIFactory::Text);
+#endif
       MainWindow *mainWindow = UIFactory::get()->makeMainWindow(populaters,World::get()->getMolecules(), configuration, World::get()->getPeriode(), ConfigFileName);
       mainWindow->display();
+
       delete mainWindow;
     }