Changeset 104cf4 for molecuilder/src/helpers.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

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