Changeset 31ccb6 for molecuilder/src/molecule_fragmentation.cpp

Timestamp:

Mar 18, 2010, 11:37:26 AM (16 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_fragmentation.cpp (modified) (1 diff)

molecuilder/src/molecule_fragmentation.cpp

@@ -703 +703 @@
 
     // store Adjacency file
-    StoreAdjacencyToFile(configuration->configpath);
+    char *filename = Malloc<char> (MAXSTRINGSIZE, "molecule::FragmentMolecule - *filename");
+    strcpy(filename, FRAGMENTPREFIX);
+    strcat(filename, ADJACENCYFILE);
+    StoreAdjacencyToFile(configuration->configpath, filename);
+    Free(&filename);
 
     // store Hydrogen saturation correction file