Changeset 31ed7d for molecuilder/src/molecules.cpp

Timestamp:

Oct 10, 2008, 1:38:41 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

372c4cd

Parents:

5a78f5

git-author:

Frederik Heber <heber@…> (10/10/08 13:32:33)

git-committer:

Frederik Heber <heber@…> (10/10/08 13:38:41)

Message:

BUGFIX: molecule::CreateAdjacencyList() used CandidateBondNo in output even if no candidate had been found

+ If no Candidate has been found, output message would declare to be unable to correct bond degree for a unspecified bond (CandidateBondNo set to no sensible value)

File:

• molecuilder/src/molecules.cpp (modified) (2 diffs)

molecuilder/src/molecules.cpp

@@ -1829 +1829 @@
           if ((int)(Walker->type->NoValenceOrbitals) > NoBonds) { // we have a mismatch, check all bonding partners for mismatch
             Candidate = NULL;
+            CandidateBondNo = -1;
             for(int i=0;i<NumberOfBondsPerAtom[Walker->nr];i++) { // go through each of its bond partners
               OtherWalker = ListOfBondsPerAtom[Walker->nr][i]->GetOtherAtom(Walker);
@@ -1844 +1845 @@
                     }
                   }
-            if (Candidate != NULL) {
+            if ((Candidate != NULL) && (CandidateBondNo != -1)) {
               ListOfBondsPerAtom[Walker->nr][CandidateBondNo]->BondDegree++;
               *out << Verbose(2) << "Increased bond degree for bond " << *ListOfBondsPerAtom[Walker->nr][CandidateBondNo] << "." << endl;
             } else
-              *out << Verbose(2) << "Could not find correct degree for bond " << *ListOfBondsPerAtom[Walker->nr][CandidateBondNo] << "." << endl;
+              *out << Verbose(2) << "Could not find correct degree for atom " << *Walker << "." << endl;
               FalseBondDegree++;
           }