public virtual void Compute(Universe.Angle angle, Vector[] coords, ref double energy, ref Vector[] forces, ref MatrixByArr[,] hessian, double[,] pwfrc = null, double[,] pwspr = null)
{
double Ktheta = angle.Ktheta;
double Theta0 = angle.Theta0;
double Kub = angle.Kub;
double S0 = angle.S0;
Compute(coords, ref energy, ref forces, ref hessian, Ktheta, Theta0, Kub, S0, pwfrc, pwspr);
}
public void Compute(Universe.Angle angle, Vector[] coords, ref double energy, ref Vector[] forces, ref MatrixByArr[,] hessian, double[,] pwfrc = null, double[,] pwspr = null)
{
double Ktheta = angle.Ktheta;
Ktheta = sprcstRgdbdy;
Ktheta = angle.Ktheta * scaleSpring;
double Theta0 = angle.Theta0;
double Kub = angle.Kub;
double S0 = angle.S0;
MindyAngle.Compute(coords, ref energy, ref forces, ref hessian, Ktheta, Theta0, Kub, S0, pwfrc, pwspr);
}
public void BuildHess4PwIntrAct(Universe.AtomPack info, Vector[] coords, out Pair <int, int>[] pwidxs, out PwIntrActInfo[] pwhessinfos)
{
Universe.Angle angle = (Universe.Angle)info;
double Ktheta = angle.Ktheta;
double Theta0 = angle.Theta0;
double Kub = angle.Kub;
double S0 = angle.S0;
Vector pos1 = coords[0]; // const Vector *pos1 = coords + angle->atom1;
Vector pos2 = coords[1]; // const Vector *pos2 = coords + angle->atom2;
Vector pos3 = coords[2]; // const Vector *pos3 = coords + angle->atom3;
double a = (pos2 - pos1).Dist;
double b = (pos3 - pos2).Dist;
double c = (pos3 - pos1).Dist;
ValueTuple <double, double> fij_kij = GetFijKij(a, b, c, Ktheta, Theta0);
double fij = fij_kij.Item1;
double kij = fij_kij.Item2;
HDebug.Assert(coords.Length == 3);
pwidxs = new Pair <int, int> [1];
pwidxs[0] = new Pair <int, int>(0, 2);
pwhessinfos = new PwIntrActInfo[1];
pwhessinfos[0] = new PwIntrActInfo(kij, fij);
}
