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

File:

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

molecuilder/src/config.cpp

@@ -72 +72 @@
   file= new ifstream(filename);
   if (file == NULL) {
-    eLog() << Verbose(1) << "config file " << filename << " missing!" << endl;
+    eLog() << Verbose(0) << "ERROR: config file " << filename << " missing!" << endl;
     return;
   }
@@ -87 +87 @@
   // allocate buffer's 1st dimension
   if (buffer != NULL) {
-    eLog() << Verbose(1) << "FileBuffer->buffer is not NULL!" << endl;
+    eLog() << Verbose(0) << "ERROR: FileBuffer->buffer is not NULL!" << endl;
     return;
   } else
@@ -143 +143 @@
   if (LineMapping == NULL) {
     eLog() << Verbose(0) << "map pointer is NULL: " << LineMapping << endl;
-    performCriticalExit();
     return;
   }
@@ -157 +156 @@
     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();
-    }
   }
 }
@@ -656 +653 @@
 {
   if (FileBuffer != NULL) {
-    eLog() << Verbose(2) << "deleting present FileBuffer in PrepareFileBuffer()." << endl;
+    eLog() << Verbose(1) << "WARNING: deleting present FileBuffer in PrepareFileBuffer()." << endl;
     delete(FileBuffer);
   }
@@ -689 +686 @@
   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
@@ -708 +704 @@
     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;
     }
@@ -852 +847 @@
   ifstream *file = new ifstream(filename);
   if (file == NULL) {
-    eLog() << Verbose(1) << "config file " << filename << " missing!" << endl;
+    eLog() << Verbose(0) << "ERROR: config file " << filename << " missing!" << endl;
     return;
   }
@@ -1056 +1051 @@
 
   // 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 {
+    Log() << Verbose(0) << "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);
+  MolList->DissectMoleculeIntoConnectedSubgraphs(mol,this);
 
   delete(mol);
@@ -1090 +1080 @@
   ifstream *file = new ifstream(filename);
   if (file == NULL) {
-    eLog() << Verbose(1) << "config file " << filename << " missing!" << endl;
+    eLog() << Verbose(0) << "ERROR: config file " << filename << " missing!" << endl;
     return;
   }