Changeset a01955 for molecuilder/src/molecules.hpp

Timestamp:

May 7, 2008, 2:46:33 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

7afa7e

Parents:

d50d2a

Message:

rewritten CyclicStructureAnalysis(): uses DFS spanning tree and limited BFS from all back edges

The DFS tree is given via a StackClass and from each BackEdge a BFS is started to find the leftatom from rightatom but not by taking BackEdge itself. Hence, it finds the smallest circle and returns it.
Also, it limits itself by constantly redefining MinimumRingSize as the minimum of this and the current RingSize.
Tested to good results on buckyball. And may easily be enhanced to scanning and returning all rings (but so far we only need the minimum ring size).

File:

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

molecuilder/src/molecules.hpp

@@ -326 +326 @@
   // Graph analysis
   MoleculeLeafClass * DepthFirstSearchAnalysis(ofstream *out, bool ReturnStack, int &MinimumRingSize);
-  void CyclicStructureAnalysis(ofstream *out, int &MinimumRingSize);
+  void CyclicStructureAnalysis(ofstream *out, class StackClass<bond *> *BackEdgeStack, int &MinimumRingSize);
   bond * FindNextUnused(atom *vertex);
   void SetNextComponentNumber(atom *vertex, int nr);