Changeset 126934 for molecuilder/src/molecules.cpp

Timestamp:

Jul 28, 2008, 2:41:22 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

d49416

Parents:

3f805d

Message:

CyclicStructureAnalysis: BUGFIX - MinimumRingSize of non-loop atoms was wrong

• new bool atom:IsCyclic states whether atoms is part of a cycle or not, this is set in CyclicStructureAnalysis()
• MinimumRingSize was set to MinimumRingSize plus ShortestPath thereto. This gives correct results only if this goes to a loop-member. However the if-condition was phrased in such a manner, that it became possible that non-loop members (with MinimumRingSize set below AtomCount) would now also be regarded als loop members. This is sort of a triangle inequality problem :), path of A to B plus path from B to C is probably not the same as path from A to C in terms of length

File:

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

molecuilder/src/molecules.cpp

@@ -1878 +1878 @@
       NumCycles++;
       RingSize = 1;
-      Walker = Root;
+      Root->GetTrueFather()->IsCyclic = true;
       *out << Verbose(1) << "Found ring contains: ";
       while (Walker != BackEdge->rightatom) {
         *out << Walker->Name << " <-> ";
         Walker = PredecessorList[Walker->nr];
+        Walker->GetTrueFather()->IsCyclic = true;
         RingSize++;
       }
@@ -1936 +1937 @@
                 ShortestPathList[OtherAtom->nr] = ShortestPathList[Walker->nr]+1;
                 //*out << Verbose(2) << "Coloring OtherAtom " << OtherAtom->Name << " lightgray, its predecessor is " << Walker->Name << " and its Shortest Path is " << ShortestPathList[OtherAtom->nr] << " egde(s) long." << endl;
-                if (MinimumRingSize[OtherAtom->GetTrueFather()->nr] != AtomCount) { // if the other atom is connected to a ring
+                if (OtherAtom->GetTrueFather()->IsCyclic) { // if the other atom is connected to a ring
                   MinimumRingSize[Root->GetTrueFather()->nr] = ShortestPathList[OtherAtom->nr]+MinimumRingSize[OtherAtom->GetTrueFather()->nr];
                   OtherAtom = NULL; //break;