Changeset ec947b for molecuilder/src/molecules.cpp

Timestamp:

Jul 30, 2008, 2:16:21 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

7670cab

Parents:

d49416

Message:

CyclicStructureAnalysis(): BUGFIX - BFSStack may be empty if we can't find the loop, FragmentBOSSANOVA(): BUGFIX - FragmentLowerOrderList may be NULL

File:

• molecuilder/src/molecules.cpp (modified) (3 diffs)

molecuilder/src/molecules.cpp

@@ -1923 +1923 @@
           OtherAtom = Root;
       }
-    } while ((OtherAtom != Root) && (OtherAtom != NULL)); // || (ShortestPathList[OtherAtom->nr] < MinimumRingSize[Walker->GetTrueFather()->nr])));
+    } while ((!BFSStack->IsEmpty()) && (OtherAtom != Root) && (OtherAtom != NULL)); // || (ShortestPathList[OtherAtom->nr] < MinimumRingSize[Walker->GetTrueFather()->nr])));
     
     if (OtherAtom == Root) {
@@ -4060 +4060 @@
       NumLevels = 1 << (Order-1); // (int)pow(2,Order);
       FragmentLowerOrdersList[RootNr] = (Graph **) Malloc(sizeof(Graph *)*NumLevels, "molecule::FragmentBOSSANOVA: **FragmentLowerOrdersList[]");
-    
+      
       // create top order where nothing is reduced
       *out << Verbose(0) << "==============================================================================================================" << endl;
@@ -4156 +4156 @@
     NumLevels = 1 << (Walker->AdaptiveOrder - 1);
     for(int i=0;i<NumLevels;i++) {
-      InsertGraphIntoGraph(out, *FragmentList, (*FragmentLowerOrdersList[RootNr][i]), &counter);
-      delete(FragmentLowerOrdersList[RootNr][i]);
+      if (FragmentLowerOrdersList[RootNr][i] != NULL) {
+        InsertGraphIntoGraph(out, *FragmentList, (*FragmentLowerOrdersList[RootNr][i]), &counter);
+        delete(FragmentLowerOrdersList[RootNr][i]);
+      }
     }
     Free((void **)&FragmentLowerOrdersList[RootNr], "molecule::FragmentBOSSANOVA: **FragmentLowerOrdersList[]");