Changeset 8efbfc for molecuilder

Timestamp:

Apr 28, 2008, 11:39:07 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

e565a8

Parents:

d982bb

Message:

FragmentMolecule(): status variable used when checking adjacency file was faulty used

After the splitting up into new functions StoreAdj...() and CheckAdj...(), status was not used properly anymore. Now, it gathers per AND conjunction the status of the three steps (ill ListOfAtoms, CheckAdj, ParseKeySets).

File:

• molecuilder/src/molecules.cpp (modified) (1 diff)

molecuilder/src/molecules.cpp

@@ -2088 +2088 @@
     status = false;
   }
-  if (CheckAdjacencyFileAgainstMolecule(out, configuration->GetDefaultPath(), ListOfAtoms)) {  // NULL entries in ListOfAtoms contain NonMatches
-    status = ParseKeySetFile(out, configuration->GetDefaultPath(), ListOfAtoms, FragmentList, configuration->GetIsAngstroem());
+  status = status && CheckAdjacencyFileAgainstMolecule(out, configuration->GetDefaultPath(), ListOfAtoms); 
+  if (status) {  // NULL entries in ListOfAtoms contain NonMatches
+    status = status && ParseKeySetFile(out, configuration->GetDefaultPath(), ListOfAtoms, FragmentList, configuration->GetIsAngstroem());
   }
   Free((void **)&ListOfAtoms, "molecule::FragmentMolecule - **ListOfAtoms");