Changeset 0716ff4 for molecuilder/src/molecules.hpp

Timestamp:

May 9, 2008, 2:20:08 PM (18 years ago)

Author:

Frederik Heber <heber@…>

Children:

cc6dfb

Parents:

2700f5e

Message:

MinimumRingSize is now an array over all atoms

Each entry in MinimumRingSize defines the maximum bond order possible due to membership in or vicinity to a ring. In order to do create this array, CyclicStructureAnalysis() was expanded with another BFS going over all atoms that are only close to a ring (nearest ring member is search and entri in array set). All other functions such as DepthFirstSearchAnalysis() and FragmentBOSSANOVA(), where the MinimumRingSize is now checked (and not in FragmentMolecule) anymore, are adapted to have an array parameter.

File:

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

molecuilder/src/molecules.hpp

@@ -326 +326 @@
   
   // Graph analysis
-  MoleculeLeafClass * DepthFirstSearchAnalysis(ofstream *out, bool ReturnStack, int &MinimumRingSize);
-  void CyclicStructureAnalysis(ofstream *out, class StackClass<bond *> *BackEdgeStack, int &MinimumRingSize);
+  MoleculeLeafClass * DepthFirstSearchAnalysis(ofstream *out, bool ReturnStack, int *&MinimumRingSize);
+  void CyclicStructureAnalysis(ofstream *out, class StackClass<bond *> *BackEdgeStack, int *&MinimumRingSize);
   bond * FindNextUnused(atom *vertex);
   void SetNextComponentNumber(atom *vertex, int nr);
@@ -353 +353 @@
   void BreadthFirstSearchAdd(ofstream *out, molecule *Mol, atom **&AddedAtomList, bond **&AddedBondList, atom *Root, bond *Bond, int BondOrder, bool IsAngstroem);
   /// -# BOSSANOVA
-  void FragmentBOSSANOVA(ofstream *out, Graph *&FragmentList, KeyStack &RootStack);
+  void FragmentBOSSANOVA(ofstream *out, Graph *&FragmentList, KeyStack &RootStack, int *MinimumRingSize);
         int PowerSetGenerator(ofstream *out, int Order, struct UniqueFragments &FragmentSearch, KeySet RestrictedKeySet);
   bool BuildInducedSubgraph(ofstream *out, const molecule *Father);
@@ -413 +413 @@
   bool AddLeaf(molecule *ptr, MoleculeLeafClass *Previous);
   bool FillBondStructureFromReference(ofstream *out, molecule *reference, int &FragmentCounter, atom ***&ListOfLocalAtoms, bool FreeList = false);
-  bool FillRootStackForSubgraphs(ofstream *out, KeyStack *&RootStack, bool *AtomMask, int Order, int &FragmentCounter);
+  bool FillRootStackForSubgraphs(ofstream *out, KeyStack *&RootStack, bool *AtomMask, int &FragmentCounter);
   bool AssignKeySetsToFragment(ofstream *out, molecule *reference, Graph *KeySetList, atom ***&ListOfLocalAtoms, Graph **&FragmentList, int &FragmentCounter, bool FreeList = false);
   bool FillListOfLocalAtoms(ofstream *out, atom ***&ListOfLocalAtoms, int &FragmentCounter, int GlobalAtomCount, bool &FreeList);