Changeset 1e5e16 for molecuilder

Timestamp:

Oct 11, 2008, 4:07:28 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

139f8c

Parents:

372c4cd

Message:

molecule::AddHydrogenReplacementAtom() returns false on missing parameters, molecule::FragmentMolecule() less output

molecule::AddHydrogenReplacementAtom(): Gave only a warning when either typical hydrogen bond length or angle was missing, now the adding stops, error instead of warning message and false is returned instead.
molecule::BreadthFirstSearchAdd() exits, when AddHydrogenReplacementAtom() returns false
molecule::StoreFragmentFromKeySet() exits, when AddHydrogenReplacementAtom() returns false

File:

• molecuilder/src/molecules.cpp (modified) (6 diffs)

molecuilder/src/molecules.cpp

@@ -220 +220 @@
   BondRescale = TopOrigin->type->HBondDistance[TopBond->BondDegree-1];
   if (BondRescale == -1) {
-    cerr << Verbose(3) << "WARNING: There is no typical bond distance for bond (" << TopOrigin->Name << "<->" << TopReplacement->Name << ") of degree " << TopBond->BondDegree << "!" << endl;
+    cerr << Verbose(3) << "ERROR: There is no typical hydrogen bond distance in replacing bond (" << TopOrigin->Name << "<->" << TopReplacement->Name << ") of degree " << TopBond->BondDegree << "!" << endl;
+    return false;
     BondRescale = bondlength; 
   } else {
@@ -299 +300 @@
       bondangle = TopOrigin->type->HBondAngle[1];
       if (bondangle == -1) {
-        *out << Verbose(3) << "WARNING: There is no typical bond angle for bond (" << TopOrigin->Name << "<->" << TopReplacement->Name << ") of degree " << TopBond->BondDegree << "!" << endl;
+        *out << Verbose(3) << "ERROR: There is no typical hydrogen bond angle in replacing bond (" << TopOrigin->Name << "<->" << TopReplacement->Name << ") of degree " << TopBond->BondDegree << "!" << endl;
+        return false;
         bondangle = 0;
       }
@@ -2982 +2984 @@
       MolecularWalker = MolecularWalker->next;
       *out << Verbose(1) << "Fragmenting subgraph " << MolecularWalker << "." << endl;
-      // output ListOfBondsPerAtom for debugging
-      MolecularWalker->Leaf->OutputListOfBonds(out);
+      //MolecularWalker->Leaf->OutputListOfBonds(out);  // output ListOfBondsPerAtom for debugging
       if (MolecularWalker->Leaf->first->next != MolecularWalker->Leaf->last) {
-      
         // call BOSSANOVA method
         *out << Verbose(0) << endl << " ========== BOND ENERGY of subgraph " << FragmentCounter << " ========================= " << endl;
@@ -3358 +3358 @@
               } else {
 #ifdef ADDHYDROGEN
-                Mol->AddHydrogenReplacementAtom(out, Binder, AddedAtomList[Walker->nr], Walker, OtherAtom, ListOfBondsPerAtom[Walker->nr], NumberOfBondsPerAtom[Walker->nr], IsAngstroem);
+                if (!Mol->AddHydrogenReplacementAtom(out, Binder, AddedAtomList[Walker->nr], Walker, OtherAtom, ListOfBondsPerAtom[Walker->nr], NumberOfBondsPerAtom[Walker->nr], IsAngstroem))
+                  exit(1);
 #endif
               }
@@ -3373 +3374 @@
             } else { // if it's root bond it has to broken (otherwise we would not create the fragments)
 #ifdef ADDHYDROGEN
-              Mol->AddHydrogenReplacementAtom(out, Binder, AddedAtomList[Walker->nr], Walker, OtherAtom, ListOfBondsPerAtom[Walker->nr], NumberOfBondsPerAtom[Walker->nr], IsAngstroem);
+              if(!Mol->AddHydrogenReplacementAtom(out, Binder, AddedAtomList[Walker->nr], Walker, OtherAtom, ListOfBondsPerAtom[Walker->nr], NumberOfBondsPerAtom[Walker->nr], IsAngstroem))
+                exit(1);
 #endif
             }
@@ -3535 +3537 @@
 #ifdef ADDHYDROGEN
           //*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);
+          if(!Leaf->AddHydrogenReplacementAtom(out, ListOfBondsPerAtom[FatherOfRunner->nr][i], Runner, FatherOfRunner, OtherFather, ListOfBondsPerAtom[FatherOfRunner->nr],NumberOfBondsPerAtom[FatherOfRunner->nr], IsAngstroem))
+            exit(1);
 #endif
           //NumBonds[Runner->nr] += ListOfBondsPerAtom[FatherOfRunner->nr][i]->BondDegree;