Changeset 307fd1 for molecuilder/src/molecules.hpp

Timestamp:

Apr 29, 2008, 7:55:34 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

c510a7

Parents:

16b0c8

Message:

Store/CheckAdj...() now also incorporate bond order to check against.

File:

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

molecuilder/src/molecules.hpp

@@ -520 +520 @@
   /// Fragment molecule by two different approaches:
   void FragmentMolecule(ofstream *out, int BottomUpOrder, int TopDownOrder, enum BondOrderScheme Scheme, config *configuration, enum CutCyclicBond CutCyclic);
-  bool StoreAdjacencyToFile(ofstream *out, char *path);
-  bool CheckAdjacencyFileAgainstMolecule(ofstream *out, char *path, atom **ListOfAtoms);
+  bool StoreAdjacencyToFile(ofstream *out, char *path, int bondorder);
+  bool CheckAdjacencyFileAgainstMolecule(ofstream *out, char *path, atom **ListOfAtoms, int bondorder);
   bool ParseKeySetFile(ofstream *out, char *filename, atom **ListOfAtoms, MoleculeListClass *&FragmentList, bool IsAngstroem);
   bool ScanBufferIntoKeySet(ofstream *out, char *buffer, KeySet &CurrentSet);