Changeset 126934 for molecuilder/src/atom.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/atom.cpp (modified) (1 diff)

molecuilder/src/atom.cpp

@@ -24 +24 @@
   GraphNr = -1;
   ComponentNr = NULL;
+  IsCyclic = false;
   SeparationVertex = false;
   LowpointNr = -1;