Changeset 0cd3b2 for molecuilder/src/atom.cpp

Timestamp:

Oct 7, 2009, 1:16:13 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

972706

Parents:

567b7f

Message:

in molecule::OutputTrajectoriesXYZ() ActOnAllAtoms used by new function atom::OutputTrajectoryXYZ().

File:

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

molecuilder/src/atom.cpp

@@ -187 +187 @@
 };
 
+/** Output of a single atom as one lin in xyz file.
+ * \param *out stream to output to
+ */
+bool atom::OutputTrajectoryXYZ(ofstream *out, int step) const
+{
+  if (out != NULL) {
+    *out << type->symbol << "\t";
+    *out << Trajectory.R.at(step).x[0] << "\t";
+    *out << Trajectory.R.at(step).x[1] << "\t";
+    *out << Trajectory.R.at(step).x[2] << endl;
+    return true;
+  } else
+    return false;
+};
+
 ostream & operator << (ostream &ost, const atom &a)
 {