Changeset 31ccb6 for molecuilder/src/molecule_graph.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_graph.cpp (modified) (4 diffs)

molecuilder/src/molecule_graph.cpp

@@ -978 +978 @@
 /** Storing the bond structure of a molecule to file.
  * Simply stores Atom::nr and then the Atom::nr of all bond partners per line.
- * \param *out output stream for debugging
  * \param *path path to file
+ * \param *filename name of file
  * \return true - file written successfully, false - writing failed
  */
-bool molecule::StoreAdjacencyToFile(char *path)
+bool molecule::StoreAdjacencyToFile(char *path, char *filename)
 {
   ofstream AdjacencyFile;
@@ -988 +988 @@
   bool status = true;
 
-  line << path << "/" << FRAGMENTPREFIX << ADJACENCYFILE;
+  if (path != NULL)
+    line << path << "/" << filename;
+  else
+    line << filename;
   AdjacencyFile.open(line.str().c_str(), ios::out);
   Log() << Verbose(1) << "Saving adjacency list ... ";
@@ -1007 +1010 @@
 /** Storing the bond structure of a molecule to file.
  * Simply stores Atom::nr and then the Atom::nr of all bond partners, one per line.
- * \param *out output stream for debugging
  * \param *path path to file
+ * \param *filename name of file
  * \return true - file written successfully, false - writing failed
  */
-bool molecule::StoreBondsToFile(char *path)
+bool molecule::StoreBondsToFile(char *path, char *filename)
 {
   ofstream BondFile;
@@ -1017 +1020 @@
   bool status = true;
 
-  line << path << "/" << FRAGMENTPREFIX << ADJACENCYFILE;
+  if (path != NULL)
+    line << path << "/" << filename;
+  else
+    line << filename;
   BondFile.open(line.str().c_str(), ios::out);
   Log() << Verbose(1) << "Saving adjacency list ... ";