Changeset 7c2f6b for molecuilder/src/molecule_template.hpp

Timestamp:

Oct 12, 2009, 10:30:02 AM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

ff9879

Parents:

104cf4

Message:

Complete refactoring of molecule_dynamics.cpp

• new small functions: SumDistanceOfTrajectories(), PenalizeEqualTargets(), (), CreateInitialLists(), TryNextNearestNeighbourForInjectivePermutation(), MakeInjectivePermutation()
• Thermostat routines (case blocks) have been shifted to small functions in atom class (and soon to be extracted from there into its own class: ThermostatedParticle ?)
• old functions are a lot smaller now: MinimiseConstrainedPotential(), molecule::EvaluateConstrainedForces(), VerletForceIntegration(), also using ActOnAllAtoms
• atom class has a lot of new small functions:
  • trajectory: ResizeTrajectory(), CopyStepOnStep(), VelocityVerletUpdate(), VelocityVerletUpdate()
  • constraint potential: CorrectVelocity(), Thermostat_...()

File:

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

molecuilder/src/molecule_template.hpp

@@ -436 +436 @@
 };
 
-// ===================== Accesssing arrays indexed by some integer for each atom ======================
+// ===================== Accessing arrays indexed by some integer for each atom ======================
 
 // for atom ints