Changes in src/config.cpp [e359a8:cd7b0f]

File:

• src/config.cpp (modified) (3 diffs)

src/config.cpp

@@ -140 +140 @@
 void ConfigFileBuffer::MapIonTypesInBuffer(const int NoAtoms)
 {
-  map<const char *, int, IonTypeCompare> LineList;
+  map<const char *, int, IonTypeCompare> IonTypeLineMap;
   if (LineMapping == NULL) {
     eLog() << Verbose(0) << "map pointer is NULL: " << LineMapping << endl;
@@ -149 +149 @@
   // put all into hashed map
   for (int i=0; i<NoAtoms; ++i) {
-    LineList.insert(pair<const char *, int> (buffer[CurrentLine+i], CurrentLine+i));
+    IonTypeLineMap.insert(pair<const char *, int> (buffer[CurrentLine+i], CurrentLine+i));
   }
 
   // fill map
   int nr=0;
-  for (map<const char *, int, IonTypeCompare>::iterator runner = LineList.begin(); runner != LineList.end(); ++runner) {
+  for (map<const char *, int, IonTypeCompare>::iterator runner = IonTypeLineMap.begin(); runner != IonTypeLineMap.end(); ++runner) {
     if (CurrentLine+nr < NoLines)
       LineMapping[CurrentLine+(nr++)] = runner->second;
@@ -1056 +1056 @@
 
   // 2. parse the bond graph file if given
-  BG = new BondGraph(IsAngstroem);
-  if (BG->LoadBondLengthTable(BondGraphFileName)) {
-    Log() << Verbose(0) << "Bond length table loaded successfully." << endl;
-  } else {
-    Log() << Verbose(0) << "Bond length table loading failed." << endl;
+  if (BG == NULL) {
+    BG = new BondGraph(IsAngstroem);
+    if (BG->LoadBondLengthTable(BondGraphFileName)) {
+      Log() << Verbose(0) << "Bond length table loaded successfully." << endl;
+    } else {
+      eLog() << Verbose(1) << "Bond length table loading failed." << endl;
+    }
   }
 
   // 3. parse the molecule in
   LoadMolecule(mol, FileBuffer, periode, FastParsing);
+  mol->SetNameFromFilename(filename);
   mol->ActiveFlag = true;
+  MolList->insert(mol);
 
   // 4. dissect the molecule into connected subgraphs
-  MolList->DissectMoleculeIntoConnectedSubgraphs(mol,this);
-
-  delete(mol);
+  // don't do this here ...
+  //MolList->DissectMoleculeIntoConnectedSubgraphs(mol,this);
+  //delete(mol);
+
   delete(FileBuffer);
 };