Changes in src/config.cpp [cd7b0f:235bed]

File:

• src/config.cpp (modified) (4 diffs)

src/config.cpp

@@ -140 +140 @@
 void ConfigFileBuffer::MapIonTypesInBuffer(const int NoAtoms)
 {
-  map<const char *, int, IonTypeCompare> IonTypeLineMap;
+  map<const char *, int, IonTypeCompare> LineList;
   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) {
-    IonTypeLineMap.insert(pair<const char *, int> (buffer[CurrentLine+i], CurrentLine+i));
+    LineList.insert(pair<const char *, int> (buffer[CurrentLine+i], CurrentLine+i));
   }
 
   // fill map
   int nr=0;
-  for (map<const char *, int, IonTypeCompare>::iterator runner = IonTypeLineMap.begin(); runner != IonTypeLineMap.end(); ++runner) {
+  for (map<const char *, int, IonTypeCompare>::iterator runner = LineList.begin(); runner != LineList.end(); ++runner) {
     if (CurrentLine+nr < NoLines)
       LineMapping[CurrentLine+(nr++)] = runner->second;
@@ -1056 +1056 @@
 
   // 2. parse the bond graph file if given
-  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;
-    }
+  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
-  // don't do this here ...
-  //MolList->DissectMoleculeIntoConnectedSubgraphs(mol,this);
-  //delete(mol);
-
+  MolList->DissectMoleculeIntoConnectedSubgraphs(mol,this);
+
+  delete(mol);
   delete(FileBuffer);
 };
@@ -1776 +1771 @@
 };
 
+
+/** Tries given filename or standard on saving the config file.
+ * \param *ConfigFileName name of file
+ * \param *periode pointer to periodentafel structure with all the elements
+ * \param *molecules list of molecules structure with all the atoms and coordinates
+ */
+void config::SaveAll(char *ConfigFileName, periodentafel *periode, MoleculeListClass *molecules)
+{
+  char filename[MAXSTRINGSIZE];
+  ofstream output;
+  molecule *mol = new molecule(periode);
+
+  if (!strcmp(configpath, GetDefaultPath())) {
+    eLog() << Verbose(2) << "config is found under different path then stated in config file::defaultpath!" << endl;
+  }
+
+
+  // first save as PDB data
+  if (ConfigFileName != NULL)
+    strcpy(filename, ConfigFileName);
+  else
+    strcpy(filename,"main_pcp_linux");
+  Log() << Verbose(0) << "Saving as pdb input ";
+  if (SavePDB(filename, molecules))
+    Log() << Verbose(0) << "done." << endl;
+  else
+    Log() << Verbose(0) << "failed." << endl;
+
+  // then save as tremolo data file
+  if (ConfigFileName != NULL)
+    strcpy(filename, ConfigFileName);
+  else
+    strcpy(filename,"main_pcp_linux");
+  Log() << Verbose(0) << "Saving as tremolo data input ";
+  if (SaveTREMOLO(filename, molecules))
+    Log() << Verbose(0) << "done." << endl;
+  else
+    Log() << Verbose(0) << "failed." << endl;
+
+  // translate each to its center and merge all molecules in MoleculeListClass into this molecule
+  int N = molecules->ListOfMolecules.size();
+  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);
+    output.open(filename, ios::trunc);
+  } else if (strlen(configname) != 0) {
+    strcpy(filename, configname);
+    output.open(configname, ios::trunc);
+    } else {
+      strcpy(filename, DEFAULTCONFIG);
+      output.open(DEFAULTCONFIG, ios::trunc);
+    }
+  output.close();
+  output.clear();
+  Log() << Verbose(0) << "Saving of config file ";
+  if (Save(filename, periode, mol))
+    Log() << Verbose(0) << "successful." << endl;
+  else
+    Log() << Verbose(0) << "failed." << endl;
+
+  // and save to xyz file
+  if (ConfigFileName != NULL) {
+    strcpy(filename, ConfigFileName);
+    strcat(filename, ".xyz");
+    output.open(filename, ios::trunc);
+  }
+  else {
+    strcpy(filename,"main_pcp_linux");
+    strcat(filename, ".xyz");
+    output.open(filename, ios::trunc);
+  }
+  Log() << Verbose(0) << "Saving of XYZ file ";
+  if (mol->MDSteps <= 1) {
+    if (mol->OutputXYZ(&output))
+      Log() << Verbose(0) << "successful." << endl;
+    else
+      Log() << Verbose(0) << "failed." << endl;
+  } else {
+    if (mol->OutputTrajectoriesXYZ(&output))
+      Log() << Verbose(0) << "successful." << endl;
+    else
+      Log() << Verbose(0) << "failed." << endl;
+  }
+  output.close();
+  output.clear();
+
+  // and save as MPQC configuration
+  if (ConfigFileName != NULL)
+    strcpy(filename, ConfigFileName);
+  else
+    strcpy(filename,"main_pcp_linux");
+  Log() << Verbose(0) << "Saving as mpqc input ";
+  if (SaveMPQC(filename, mol))
+    Log() << Verbose(0) << "done." << endl;
+  else
+    Log() << Verbose(0) << "failed." << endl;
+
+  if (!strcmp(configpath, GetDefaultPath())) {
+    eLog() << Verbose(2) << "config is found under different path then stated in config file::defaultpath!" << endl;
+  }
+
+  delete(mol);
+};
+
 /** Reads parameter from a parsed file.
  * The file is either parsed for a certain keyword or if null is given for