Changeset 800dc3 for molecuilder/src/molecule_graph.cpp

Timestamp:

Mar 18, 2010, 11:39:57 AM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

ac86192

Parents:

6acc8e4 (diff), 31ccb6 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'FixGeneralizeStoreAdjacencyToFile' into Analysis_PairCorrelation

File:

• molecuilder/src/molecule_graph.cpp (modified) (4 diffs)

molecuilder/src/molecule_graph.cpp

@@ -982 +982 @@
 /** 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;
@@ -992 +992 @@
   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 ... ";
@@ -1011 +1014 @@
 /** 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;
@@ -1021 +1024 @@
   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 ... ";