Changes in / [b48ba6:c7b1e7]

Location:

src

Files:

• molecule.hpp (modified) (1 diff)
• molecule_fragmentation.cpp (modified) (1 diff)
• molecule_graph.cpp (modified) (4 diffs)

src/molecule.hpp

@@ -268 +268 @@
   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);

src/molecule_fragmentation.cpp

@@ -704 +704 @@
 
     // 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

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 ... ";