Changeset 31ccb6 for molecuilder/src/molecule.hpp

Timestamp:

Mar 18, 2010, 11:37:26 AM (15 years ago)

Author:

Frederik Heber <heber@…>

Children:

800dc3

Parents:

6d0fcaa

git-author:

Frederik Heber <heber@…> (03/18/10 11:34:39)

git-committer:

Frederik Heber <heber@…> (03/18/10 11:37:26)

Message:

molecule::StoreAdjacencyToFile() and molecule::StoreBondsToFile() now take additional filename.

• since ParseCommandLineOptions() has cases j and J which use the above functions, we have to generalize these functions to work also without a given path and with arbritrary filename.

Signed-off-by: Frederik Heber <heber@…>

File:

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

molecuilder/src/molecule.hpp

@@ -269 +269 @@
   int FragmentMolecule(int Order, config *configuration);
   bool CheckOrderAtSite(bool *AtomMask, Graph *GlobalKeySetList, int Order, int *MinimumRingSize, char *path = NULL);
-  bool StoreBondsToFile(char *path);
-  bool StoreAdjacencyToFile(char *path);
+  bool StoreBondsToFile(char *path, char *filename);
+  bool StoreAdjacencyToFile(char *path, char *filename);
   bool CheckAdjacencyFileAgainstMolecule(char *path, atom **ListOfAtoms);
   bool ParseOrderAtSiteFromFile(char *path);