public double GetPotentialParallel(List <ForceField.IForceField> frcflds
, Vector[] coords
, Vector[] forces = null
, Dictionary <string, object> cache = null
, Vector[,] forceij = null
)
{
MatrixByArr[,] hess = null;
string[] pottypes = { "energy_bonds " // 0
, "energy_angles " // 1
, "energy_dihedrals " // 2
, "energy_impropers " // 3
, "energy_nonbondeds" // 4
, "energy_customs " }; // 5
if (cache != null)
{
// make temporary cache
cache = new Dictionary <string, object>();
}
double[] lenergy = new double[pottypes.Length];
Vector[][] lforces = new Vector[pottypes.Length][];
if (forces != null)
{
for (int i = 0; i < lforces.Length; i++)
{
lforces[i] = GetVectorsZero();
}
}
Parallel.Invoke(
delegate() { int i = 4; lenergy[i] = GetPotentialNonbondeds(frcflds, coords, ref lforces[i], ref hess, cache, forceij); },
delegate() { int i = 0; lenergy[i] = GetPotentialBonds(frcflds, coords, ref lforces[i], ref hess, null, forceij); },
delegate() { int i = 1; lenergy[i] = GetPotentialAngles(frcflds, coords, ref lforces[i], ref hess, null, forceij); },
delegate() { int i = 2; lenergy[i] = GetPotentialDihedrals(frcflds, coords, ref lforces[i], ref hess, null, forceij); },
delegate() { int i = 3; lenergy[i] = GetPotentialImpropers(frcflds, coords, ref lforces[i], ref hess, null, forceij); },
delegate() { int i = 5; lenergy[i] = GetPotentialCustoms(frcflds, coords, ref lforces[i], ref hess, null, forceij); }
);
//Parallel.For(0, 6, delegate(int i)
//{
// switch(i)
// {
// case 0: { lenergy[0] = GetPotentialBonds (frcflds, coords, ref lforces[0], ref hess, null , forceij); } break;
// case 1: { lenergy[1] = GetPotentialAngles (frcflds, coords, ref lforces[1], ref hess, null , forceij); } break;
// case 2: { lenergy[2] = GetPotentialDihedrals (frcflds, coords, ref lforces[2], ref hess, null , forceij); } break;
// case 3: { lenergy[3] = GetPotentialImpropers (frcflds, coords, ref lforces[3], ref hess, null , forceij); } break;
// case 4: { lenergy[4] = GetPotentialNonbondeds(frcflds, coords, ref lforces[4], ref hess, cache, forceij); } break;
// case 5: { lenergy[5] = GetPotentialCustoms (frcflds, coords, ref lforces[5], ref hess, null , forceij); } break;
// }
//});
{ int i = 0; if (cache != null)
{
cache.Add("energy_bonds ", 0);
}
cache["energy_bonds "] = lenergy[i]; if (forces != null)
{
Vector.AddTo(forces, lforces[i]);
}
}
{ int i = 1; if (cache != null)
{
cache.Add("energy_angles ", 0);
}
cache["energy_angles "] = lenergy[i]; if (forces != null)
{
Vector.AddTo(forces, lforces[i]);
}
}
{ int i = 2; if (cache != null)
{
cache.Add("energy_dihedrals ", 0);
}
cache["energy_dihedrals "] = lenergy[i]; if (forces != null)
{
Vector.AddTo(forces, lforces[i]);
}
}
{ int i = 3; if (cache != null)
{
cache.Add("energy_impropers ", 0);
}
cache["energy_impropers "] = lenergy[i]; if (forces != null)
{
Vector.AddTo(forces, lforces[i]);
}
}
{ int i = 4; if (cache != null)
{
cache.Add("energy_nonbondeds", 0);
}
cache["energy_nonbondeds"] = lenergy[i]; if (forces != null)
{
Vector.AddTo(forces, lforces[i]);
}
}
{ int i = 5; if (cache != null)
{
cache.Add("energy_customs ", 0);
}
cache["energy_customs "] = lenergy[i]; if (forces != null)
{
Vector.AddTo(forces, lforces[i]);
}
}
double energy = 0;
for (int i = 0; i < pottypes.Length; i++)
{
energy += lenergy[i];
}
if (hess != null)
{
GetPotentialParallel_MakeSumZero(hess);
}
return(energy);
}
