Changes in src/config.cpp [274d45:112b09]

File:

• src/config.cpp (modified) (3 diffs)

src/config.cpp

@@ -1784 +1784 @@
   char filename[MAXSTRINGSIZE];
   ofstream output;
-  molecule *mol = NULL;
+  molecule *mol = World::getInstance().createMolecule();
+  mol->SetNameFromFilename(ConfigFileName);
 
   if (!strcmp(configpath, GetDefaultPath())) {
@@ -1815 +1816 @@
   // translate each to its center and merge all molecules in MoleculeListClass into this molecule
   int N = molecules->ListOfMolecules.size();
-  if (N != 1) { // don't do anything in case of only one molecule (shifts mol ids otherwise)
-    int *src = new int[N];
-    N=0;
-    for (MoleculeList::iterator ListRunner = molecules->ListOfMolecules.begin(); ListRunner != molecules->ListOfMolecules.end(); ListRunner++) {
-      src[N++] = (*ListRunner)->IndexNr;
-      (*ListRunner)->Translate(&(*ListRunner)->Center);
-    }
-    mol = World::getInstance().createMolecule();
-    mol->SetNameFromFilename(ConfigFileName);
-    molecules->SimpleMultiMerge(mol, src, N);
-    mol->doCountAtoms();
-    mol->CountElements();
-    mol->CalculateOrbitals(*this);
-    delete[](src);
-  } else {
-    if (!molecules->ListOfMolecules.empty()) {
-      mol = *(molecules->ListOfMolecules.begin());
-      mol->doCountAtoms();
-      mol->CalculateOrbitals(*this);
-    } else {
-      DoeLog(1) && (eLog() << Verbose(1) << "There are no molecules to save!" << endl);
-    }
+  int *src = new int[N];
+  N=0;
+  for (MoleculeList::iterator ListRunner = molecules->ListOfMolecules.begin(); ListRunner != molecules->ListOfMolecules.end(); ListRunner++) {
+    src[N++] = (*ListRunner)->IndexNr;
+    (*ListRunner)->Translate(&(*ListRunner)->Center);
+  }
+  molecules->SimpleMultiAdd(mol, src, N);
+  delete[](src);
+
+  // ... and translate back
+  for (MoleculeList::iterator ListRunner = molecules->ListOfMolecules.begin(); ListRunner != molecules->ListOfMolecules.end(); ListRunner++) {
+    (*ListRunner)->Center.Scale(-1.);
+    (*ListRunner)->Translate(&(*ListRunner)->Center);
+    (*ListRunner)->Center.Scale(-1.);
   }
 
   Log() << Verbose(0) << "Storing configuration ... " << endl;
   // get correct valence orbitals
+  mol->CalculateOrbitals(*this);
+  InitMaxMinStopStep = MaxMinStopStep = MaxPsiDouble;
   if (ConfigFileName != NULL) { // test the file name
     strcpy(filename, ConfigFileName);
@@ -1900 +1895 @@
   }
 
-  // don't destroy molecule as it contains all our atoms
-  //World::getInstance().destroyMolecule(mol);
+  World::getInstance().destroyMolecule(mol);
 };