Changeset 34d37c for molecuilder/src/molecules.hpp

Timestamp:

Apr 28, 2008, 10:41:40 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

d982bb

Parents:

2614f83

Message:

storing and comparing Adjacency outsourced into two new functions.

New functions:

• StoreAdjacencyToFile(): stores the current bond structure into a file
• CheckAdjacencyFileAgainstMolecule(): parses an adjacency list from a file and compares against present bond st

ructure of the molecule

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 molecule::ParseKeySetFile(ofstream *out, char *filename, atom **ListOfAtoms, MoleculeListClass *&FragmentList, bool IsAngstroem);
-  bool molecule::ScanBufferIntoKeySet(ofstream *out, char *buffer, KeySet &CurrentSet);
+  bool StoreAdjacencyToFile(ofstream *out, char *path);
+  bool CheckAdjacencyFileAgainstMolecule(ofstream *out, char *path, atom **ListOfAtoms);
+  bool ParseKeySetFile(ofstream *out, char *filename, atom **ListOfAtoms, MoleculeListClass *&FragmentList, bool IsAngstroem);
+  bool ScanBufferIntoKeySet(ofstream *out, char *buffer, KeySet &CurrentSet);
   MoleculeListClass * GetAtomicFragments(ofstream *out, int NumberOfTopAtoms, bool IsAngstroem, double factor, enum CutCyclicBond CutCyclic);
   void BreadthFirstSearchAdd(ofstream *out, molecule *Mol, atom **&AddedAtomList, bond **&AddedBondList, atom *Root, bond *Bond, int BondOrder, bool IsAngstroem, enum CutCyclicBond CutCyclic);