Changeset 104cf4 for molecuilder/src/atom.hpp

Timestamp:

Oct 9, 2009, 2:35:14 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

7c2f6b

Parents:

e71890

Message:

First half of molecule_dynamics.cpp is refactored into smaller parts.

• new function atom::EvaluateConstrainedForce() evaluating a constraint force
• molecule::EvaluateConstrainedForces() uses the above with ActOnAllatoms()
• new helper functions in molecule_dynamics.cpp: SumDistanceOfTrajectories(), SumDistanceOfTrajectories(), FillDistanceList(), CreateInitialLists(), TryNextNearestNeighbourForInjectivePermutation(), MakeInjectivePermutation()
• new struct EvaluatePotential in molecules.hpp to contain most of the values for the above functions

File:

• molecuilder/src/atom.hpp (modified) (2 diffs)

molecuilder/src/atom.hpp

@@ -27 +27 @@
 class bond;
 class element;
+class ForceMatrix;
 class Vector;
 
@@ -83 +84 @@
 
   void AddKineticToTemperature(double *temperature, int step) const;
+  void EvaluateConstrainedForce(int startstep, int endstep, atom **PermutationMap, ForceMatrix *Force);
 
   bool IsInParallelepiped(Vector offset, double *parallelepiped);