public void GetForceElements(Vector[] coords
, ForceField.INonbonded ffnonbond
, double nonbonds_maxdist
, out Tuple <int[], Vector[]>[] frcnonbond
, out Tuple <int[], Vector[]>[] frcnonbond14
)
{
double energy = 0;
MatrixByArr[,] lhess = null;
//lfrcfld = new List<ForceField.IForceField>(); lfrcfld.Add(new ForceField.MindyNonbondedLennardJones(false));
//lfrcfld = new List<ForceField.IForceField>(); lfrcfld.Add(new ForceField.MindyNonbondedElectrostatic());
List <Tuple <int[], Vector[]> > _frcnonbond = new List <Tuple <int[], Vector[]> >();
List <Tuple <int[], Vector[]> > _frcnonbond14 = new List <Tuple <int[], Vector[]> >();
{
//List<ForceField.IForceField> frcfld_nonbondeds = new List<ForceField.IForceField>();
//frcfld_nonbondeds.Add(new ForceField.MindyNonbondedLennardJones(false));
//frcfld_nonbondeds.Add(new ForceField.MindyNonbondedElectrostatic());
Universe.Nonbondeds_v1 nonbondeds = new Universe.Nonbondeds_v1(atoms, size, nonbonds_maxdist);
nonbondeds.UpdateNonbondeds(coords, 0);
foreach (Universe.Nonbonded nonbond in nonbondeds)
{
int[] ids = new int[2];
Vector[] lcoords = new Vector[2];
ids[0] = nonbond.atoms[0].ID; lcoords[0] = coords[ids[0]];
ids[1] = nonbond.atoms[1].ID; lcoords[1] = coords[ids[1]];
Vector[] lforces = new Vector[2] {
new double[3], new double[3]
};
ffnonbond.Compute(nonbond, lcoords, ref energy, ref lforces, ref lhess);
//if((lforces[0].Dist2 == 0) || (lforces[1].Dist2 == 0))
// continue;
_frcnonbond.Add(new Tuple <int[], Vector[]>(ids, lforces));
}
foreach (Universe.Nonbonded14 nonbond in nonbonded14s)
{
int[] ids = new int[2];
Vector[] lcoords = new Vector[2];
ids[0] = nonbond.atoms[0].ID; lcoords[0] = coords[ids[0]];
ids[1] = nonbond.atoms[1].ID; lcoords[1] = coords[ids[1]];
Vector[] lforces = new Vector[2] {
new double[3], new double[3]
};
ffnonbond.Compute(nonbond, lcoords, ref energy, ref lforces, ref lhess);
//if((lforces[0].Dist2 == 0) || (lforces[1].Dist2 == 0))
// continue;
_frcnonbond14.Add(new Tuple <int[], Vector[]>(ids, lforces));
}
}
frcnonbond = _frcnonbond.ToArray();
frcnonbond14 = _frcnonbond14.ToArray();
}
public void GetForceElements(Vector[] coords
, ForceField.INonbonded ffnonbond
, out Tuple <int[], Vector[]>[] frcnonbond
, out Tuple <int[], Vector[]>[] frcnonbond14
)
{
double nonbonds_maxdist = 12;
GetForceElements(coords, ffnonbond, nonbonds_maxdist, out frcnonbond, out frcnonbond14);
}