Changeset d88597 for molecuilder/src/molecules.hpp

Timestamp:

May 8, 2008, 3:52:11 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

461e93

Parents:

2b79c3

Message:

new function molecule::CreateMappingLabelsToConfigSequence() creates SortIndex in molecule::FragmentMolecule()

further and now final abstraction of FragmentMolecule()

File:

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

molecuilder/src/molecules.hpp

@@ -348 +348 @@
   bool StoreKeySetFile(ofstream *out, Graph &KeySetList, char *path);
   bool StoreForcesFile(ofstream *out, MoleculeListClass *BondFragments, char *path, int *SortIndex);
+  bool CreateMappingLabelsToConfigSequence(ofstream *out, int *&SortIndex);
   bool ScanBufferIntoKeySet(ofstream *out, char *buffer, KeySet &CurrentSet);
   void BreadthFirstSearchAdd(ofstream *out, molecule *Mol, atom **&AddedAtomList, bond **&AddedBondList, atom *Root, bond *Bond, int BondOrder, bool IsAngstroem);