Changeset 4bb871a for molecuilder/src/atom_bondedparticle.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/atom_bondedparticle.cpp (modified) (2 diffs)

molecuilder/src/atom_bondedparticle.cpp

@@ -56 +56 @@
  * \param *AdjacencyFile output stream
  */
-void BondedParticle::OutputAdjacency(ofstream *AdjacencyFile) const
+void BondedParticle::OutputAdjacency(ofstream * const AdjacencyFile) const
 {
   *AdjacencyFile << nr << "\t";
@@ -62 +62 @@
     *AdjacencyFile << (*Runner)->GetOtherAtom(this)->nr << "\t";
   *AdjacencyFile << endl;
+};
+
+/** Output of atom::nr along each bond partner per line.
+ * Only bonds are printed where atom::nr is smaller than the one of the bond partner.
+ * \param *AdjacencyFile output stream
+ */
+void BondedParticle::OutputBonds(ofstream * const BondFile) const
+{
+  for (BondList::const_iterator Runner = ListOfBonds.begin(); Runner != ListOfBonds.end(); (++Runner))
+    if (nr < (*Runner)->GetOtherAtom(this)->nr)
+      *BondFile << nr << "\t" << (*Runner)->GetOtherAtom(this)->nr << "\n";
 };