Changeset 4bb871a for molecuilder/src/molecule_graph.cpp

Timestamp:

Feb 2, 2010, 12:22:06 PM (16 years ago)

Author:

Tillmann Crueger <crueger@…>

Children:

45cd358

Parents:

adcdf8 (diff), 6d0fcaa (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 commit 'heber/Analysis_PairCorrelation' into MenuRefactoring

File:

• molecuilder/src/molecule_graph.cpp (modified) (1 diff)

molecuilder/src/molecule_graph.cpp

@@ -992 +992 @@
   Log() << Verbose(1) << "Saving adjacency list ... ";
   if (AdjacencyFile != NULL) {
+    AdjacencyFile << "m\tn" << endl;
     ActOnAllAtoms(&atom::OutputAdjacency, &AdjacencyFile);
     AdjacencyFile.close();
+    Log() << Verbose(1) << "done." << endl;
+  } else {
+    Log() << Verbose(1) << "failed to open file " << line.str() << "." << endl;
+    status = false;
+  }
+
+  return status;
+}
+;
+
+/** 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
+ * \return true - file written successfully, false - writing failed
+ */
+bool molecule::StoreBondsToFile(char *path)
+{
+  ofstream BondFile;
+  stringstream line;
+  bool status = true;
+
+  line << path << "/" << FRAGMENTPREFIX << ADJACENCYFILE;
+  BondFile.open(line.str().c_str(), ios::out);
+  Log() << Verbose(1) << "Saving adjacency list ... ";
+  if (BondFile != NULL) {
+    BondFile << "m\tn" << endl;
+    ActOnAllAtoms(&atom::OutputBonds, &BondFile);
+    BondFile.close();
     Log() << Verbose(1) << "done." << endl;
   } else {