Changes in molecuilder/src/moleculelist.cpp [486aa5:cc9225]

File:

• molecuilder/src/moleculelist.cpp (modified) (7 diffs)

molecuilder/src/moleculelist.cpp

@@ -311 +311 @@
   Tesselation *TesselStruct = NULL;
   if ((srcmol == NULL) || (mol == NULL)) {
-    Log() << Verbose(1) << "ERROR: Either fixed or variable molecule is given as NULL." << endl;
+    eLog() << Verbose(1) << "Either fixed or variable molecule is given as NULL." << endl;
     return false;
   }
@@ -319 +319 @@
   FindNonConvexBorder(mol, TesselStruct, (const LinkedCell *&)LCList, 4., NULL);
   if (TesselStruct == NULL) {
-    Log() << Verbose(1) << "ERROR: Could not tesselate the fixed molecule." << endl;
+    eLog() << Verbose(1) << "Could not tesselate the fixed molecule." << endl;
     return false;
   }
@@ -402 +402 @@
   input.open(line.c_str());
   if (input == NULL) {
-    eLog() << Verbose(0) << endl << "Unable to open " << line << ", is the directory correct?"
-        << endl;
+    eLog() << Verbose(0) << endl << "Unable to open " << line << ", is the directory correct?" << endl;
+    performCriticalExit();
     return false;
   }
@@ -442 +442 @@
     if (input == NULL) {
       eLog() << Verbose(0) << endl << "Unable to open " << line << ", is the directory correct?" << endl;
+      performCriticalExit();
       return false;
     }
@@ -643 +644 @@
     if (path != NULL)
       strcpy(PathBackup, path);
-    else
+    else {
       eLog() << Verbose(0) << "OutputConfigForListOfFragments: NULL default path obtained from config!" << endl;
+      performCriticalExit();
+    }
 
     // correct periodic
@@ -757 +760 @@
   // 4a. create array of molecules to fill
   const int MolCount = Subgraphs->next->Count();
+  char number[MAXSTRINGSIZE];
   molecule **molecules = Malloc<molecule *>(MolCount, "config::Load() - **molecules");
   for (int i=0;i<MolCount;i++) {
     molecules[i] = (molecule*) new molecule(mol->elemente);
     molecules[i]->ActiveFlag = true;
+    strncpy(molecules[i]->name, mol->name, MAXSTRINGSIZE);
+    if (MolCount > 1) {
+      sprintf(number, "-%d", i+1);
+      strncat(molecules[i]->name, number, MAXSTRINGSIZE - strlen(mol->name) - 1);
+    }
+    cout << "MolName is " << molecules[i]->name << endl;
     insert(molecules[i]);
   }
@@ -797 +807 @@
     }
   }
-  // 4d. we don't need to redo bonds, as they are connected subgraphs and still maintained their ListOfBonds, but we have to remove them from first..last list
+  // 4d. we don't need to redo bonds, as they are connected subgraphs and still maintain their ListOfBonds, but we have to remove them from first..last list
   bond *Binder = mol->first;
   while (mol->first->next != mol->last) {