Changeset 1f9f1b for molecuilder/src/molecules.cpp

Timestamp:

Jun 16, 2008, 2:09:27 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

b73d28

Parents:

0779a9

Message:

BUGFIX: If other databases could not be loaded, no error was produced, resulting in strange behaviour of the fragmentation routine.

Now an error message is produced, though we still continue. The problem was the switch in handling const char * and a huge mess in LoadPeriodenTafel() with strncat and strncpy.

File:

• molecuilder/src/molecules.cpp (modified) (4 diffs)

molecuilder/src/molecules.cpp

@@ -1573 +1573 @@
             for(j=0;j<NumberOfBondsPerAtom[Walker->nr];j++)
               NoBonds += ListOfBondsPerAtom[Walker->nr][j]->BondDegree;
-                  //*out << Verbose(3) << "Walker: " << (int)Walker->type->NoValenceOrbitals << " > " << NoBonds << "?" << endl;
+                  *out << Verbose(3) << "Walker: " << (int)Walker->type->NoValenceOrbitals << " > " << NoBonds << "?" << endl;
                   if ((int)(Walker->type->NoValenceOrbitals) > NoBonds) { // we have a mismatch, check NoBonds of other atom
                     // count valence of second partner
@@ -1579 +1579 @@
               for(j=0;j<NumberOfBondsPerAtom[OtherWalker->nr];j++)
                 NoBonds += ListOfBondsPerAtom[OtherWalker->nr][j]->BondDegree;
-              //*out << Verbose(3) << "OtherWalker: " << (int)OtherWalker->type->NoValenceOrbitals << " > " << NoBonds << "?" << endl;
+              *out << Verbose(3) << "OtherWalker: " << (int)OtherWalker->type->NoValenceOrbitals << " > " << NoBonds << "?" << endl;
                     if ((int)(OtherWalker->type->NoValenceOrbitals) > NoBonds) // increase bond degree by one
                 ListOfBondsPerAtom[Walker->nr][i]->BondDegree++;
@@ -1591 +1591 @@
           *out << Verbose(1) << "I detected " << BondCount << " bonds in the molecule with distance " << bonddistance << "." << endl;
                 
-//        // output bonds for debugging (if bond chain list was correctly installed)
-//        *out << Verbose(1) << endl << "From contents of bond chain list:";
-//        bond *Binder = first;
-//    while(Binder->next != last) {
-//      Binder = Binder->next;
-//                      *out << *Binder << "\t" << endl;
-//    }
-//    *out << endl;
+          // output bonds for debugging (if bond chain list was correctly installed)
+          *out << Verbose(1) << endl << "From contents of bond chain list:";
+          bond *Binder = first;
+    while(Binder->next != last) {
+      Binder = Binder->next;
+                        *out << *Binder << "\t" << endl;
+    }
+    *out << endl;
   } else
         *out << Verbose(1) << "AtomCount is " << AtomCount << ", thus no bonds, no connections!." << endl; 
@@ -3131 +3131 @@
 //          *out << ", who has no son in this fragment molecule." << endl; 
 #ifdef ADDHYDROGEN
-//          *out << Verbose(3) << "Adding Hydrogen to " << Runner->Name << " and a bond in between." << endl;
+          //*out << Verbose(3) << "Adding Hydrogen to " << Runner->Name << " and a bond in between." << endl;
           Leaf->AddHydrogenReplacementAtom(out, ListOfBondsPerAtom[FatherOfRunner->nr][i], Runner, FatherOfRunner, OtherFather, ListOfBondsPerAtom[FatherOfRunner->nr],NumberOfBondsPerAtom[FatherOfRunner->nr], IsAngstroem);
 #endif