Changeset 2b79c3 for molecuilder/src/molecules.hpp

Timestamp:

May 8, 2008, 3:39:36 PM (18 years ago)

Author:

Frederik Heber <heber@…>

Children:

d88597

Parents:

169b24

Message:

new function MoleculeLeafClass::TranslateIndicesToGlobalIDs() used in molecule::FragmentMolecule()

MoleculeLeafClass::TranslateIndicesToGlobalIDs() abstractizes translation of local atom::nr returned by BOSSANOVA per fragment into one list of global indices that can be used to store fragment configs and globally valid keyset file

File:

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

molecuilder/src/molecules.hpp

@@ -414 +414 @@
   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);
+  void TranslateIndicesToGlobalIDs(ofstream *out, Graph **FragmentList, int &FragmentCounter, int &TotalNumberOfKeySets, Graph &TotalGraph);
   int Count() const;
 };