Changes in molecuilder/src/config.cpp [486aa5:a68d44]

File:

• molecuilder/src/config.cpp (modified) (10 diffs)

molecuilder/src/config.cpp

@@ -72 +72 @@
   file= new ifstream(filename);
   if (file == NULL) {
-    eLog() << Verbose(0) << "ERROR: config file " << filename << " missing!" << endl;
+    eLog() << Verbose(1) << "config file " << filename << " missing!" << endl;
     return;
   }
@@ -87 +87 @@
   // allocate buffer's 1st dimension
   if (buffer != NULL) {
-    eLog() << Verbose(0) << "ERROR: FileBuffer->buffer is not NULL!" << endl;
+    eLog() << Verbose(1) << "FileBuffer->buffer is not NULL!" << endl;
     return;
   } else
@@ -143 +143 @@
   if (LineMapping == NULL) {
     eLog() << Verbose(0) << "map pointer is NULL: " << LineMapping << endl;
+    performCriticalExit();
     return;
   }
@@ -156 +157 @@
     if (CurrentLine+nr < NoLines)
       LineMapping[CurrentLine+(nr++)] = runner->second;
-    else
+    else {
       eLog() << Verbose(0) << "config::MapIonTypesInBuffer - NoAtoms is wrong: We are past the end of the file!" << endl;
+      performCriticalExit();
+    }
   }
 }
@@ -653 +656 @@
 {
   if (FileBuffer != NULL) {
-    eLog() << Verbose(1) << "WARNING: deleting present FileBuffer in PrepareFileBuffer()." << endl;
+    eLog() << Verbose(2) << "deleting present FileBuffer in PrepareFileBuffer()." << endl;
     delete(FileBuffer);
   }
@@ -686 +689 @@
   if (MaxTypes == 0) {
     eLog() << Verbose(0) << "There are no atoms according to MaxTypes in this config file." << endl;
+    performCriticalExit();
   } else {
     // prescan number of ions per type
@@ -704 +708 @@
     if (!ParseForParameter(verbose,FileBuffer, (const char*)name, 1, 1, 1, int_type, &value[0], 1, critical)) {
       eLog() << Verbose(0) << "There are no atoms in the config file!" << endl;
+      performCriticalExit();
       return;
     }
@@ -847 +852 @@
   ifstream *file = new ifstream(filename);
   if (file == NULL) {
-    eLog() << Verbose(0) << "ERROR: config file " << filename << " missing!" << endl;
+    eLog() << Verbose(1) << "config file " << filename << " missing!" << endl;
     return;
   }
@@ -1051 +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);
+  // don't do this here ...
+  //MolList->DissectMoleculeIntoConnectedSubgraphs(mol,this);
 
   delete(mol);
@@ -1080 +1090 @@
   ifstream *file = new ifstream(filename);
   if (file == NULL) {
-    eLog() << Verbose(0) << "ERROR: config file " << filename << " missing!" << endl;
+    eLog() << Verbose(1) << "config file " << filename << " missing!" << endl;
     return;
   }