Changeset 3efb4a for molecuilder/src/atom.hpp

Timestamp:

Oct 9, 2009, 11:57:41 AM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

e71890

Parents:

17b3a5c

Message:

Implementing templated iterators done for molecule.cpp

• new functions in class atom: atom::DistanceSquaredToVector(), atom::DistanceToVector() and atom::AddKineticToTemperature()
• above used with ActOnAllAtoms() in molecule.cpp: molecule::OutputTemperatureFromTrajectories(), molecule::OutputListOfBonds() (uses atom::OutputBondOfAtom() which gives slightly different output than before but rather with more info)
• new template SetIndexedArrayForEachAtomTo() which sets the contents of an index array according to a member function result.
• above used in molecule::IsEqualToWithinThreshold()

File:

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

molecuilder/src/atom.hpp

@@ -79 +79 @@
   bool Compare(const atom &ptr);
 
+  double DistanceToVector(Vector &origin);
+  double DistanceSquaredToVector(Vector &origin);
+
+  void AddKineticToTemperature(double *temperature, int step) const;
+
   bool IsInParallelepiped(Vector offset, double *parallelepiped);