Changeset 126934 for molecuilder/src/molecules.hpp

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.hpp (modified) (1 diff)

molecuilder/src/molecules.hpp

@@ -100 +100 @@
     int *ComponentNr;//!< belongs to this nonseparable components, given in DepthFirstSearchAnalysis() (if more than one, then is SeparationVertex)
     int LowpointNr; //!< needed in DepthFirstSearchAnalysis() to detect nonseparable components, is the lowest possible number of an atom to reach via tree edges only followed by at most one back edge.
-    bool SeparationVertex; //!< whether this atom separates off subsets of atoms or not, given in DepthFirstSearchAnalysis()
+    bool SeparationVertex; //!< whether this atom separates off subsets of atoms or not, determined in DepthFirstSearchAnalysis()
+    bool IsCyclic;        //!< whether atom belong to as cycle or not, determined in DepthFirstSearchAnalysis()
     unsigned char AdaptiveOrder;  //!< current present bond order at site (0 means "not set")