Changeset 747b10 for molecuilder/src/molecules.hpp

Timestamp:

Jul 28, 2008, 1:45:43 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

39651f

Parents:

db3ea3

Message:

CheckOrderAtSite: BUGFIX - Added MinimumRingSize to parameter list, as otherwise infinite loop

If FragmentBOSSANOVA checks for remaining below MinimumRingSize per atom, CheckOrderAtSite however does not and fills AtomMask with values for atoms not to be included, we end up with an endless loop. Hence, MinimumRingSize is given as an additional parameter and CheckOrderAtSite checks for it for adaptive and for global increase (for stepwise we don't have the loop problem and FragmentBOSSANOVA will do the right thing).

File:

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

molecuilder/src/molecules.hpp

@@ -242 +242 @@
   /// Fragment molecule by two different approaches:
   void FragmentMolecule(ofstream *out, int Order, config *configuration);
-  bool CheckOrderAtSite(ofstream *out, bool *AtomMask, Graph *GlobalKeySetList, int Order, char *path = NULL);
+  bool CheckOrderAtSite(ofstream *out, bool *AtomMask, Graph *GlobalKeySetList, int Order, int *MinimumRingSize, char *path = NULL);
   bool StoreAdjacencyToFile(ofstream *out, char *path);
   bool CheckAdjacencyFileAgainstMolecule(ofstream *out, char *path, atom **ListOfAtoms);