Preliminary work on implementing new atom types.
Implemented VashishtaThreeParticleForce, but not yet tested.
Working VashishtaThreeParticleForce with testing.
Before implementing three-particle forces in the main loop
Almost there.
Working three body forces
Added shield to avoid NaN on 0/0 in dtheta calculation.
Adjusted timestep to better fit the needs of the three-body force.
Fixed two bugs in VashishtaThreeParticleForce and added exceptions on
NaN.
rij or rik > r0 noew disables the force
shielding paramter was inside wrong paranthesis
Added shield to acos. Very well working forces. Ready for optimization.
Fewer calls to cosine.
Optimized out a few redundant calculations in
VashishtaThreeParticleForce
Optimized sin(theta) as sqrt(1 - cos(theta)**2)
Unwrapped if-tests and switches to gain speed in
VashishtaThreeParticleForce
Adding forces component wise to reduce amount of copy
Removed uneeded comments.
Made VashishtaThreeParticleForce return if rij or rik > r0. Halves the
calculation time.
Cleaned up code in MoleculeSystemCell
Added some comments for possible third law implementation. Changed cell
cutoff.
Changed unit mass to kg