public virtual void Compute(Universe.Bond bond, Vector[] coords, ref double energy, ref Vector[] forces, ref MatrixByArr[,] hessian, double[,] pwfrc = null, double[,] pwspr = null)
{
double Kb = bond.Kb;
double b0 = bond.b0;
Compute(coords, ref energy, ref forces, ref hessian, Kb, b0, pwfrc, pwspr);
}
public void Compute(Universe.Bond bond, Vector[] coords, ref double energy, ref Vector[] forces, ref MatrixByArr[,] hessian, double[,] pwfrc = null, double[,] pwspr = null)
{
double Kb = bond.Kb;
Kb = sprcstRgdbdy;
Kb = bond.Kb * scaleSpring;
double b0 = bond.b0;
MindyBond.Compute(coords, ref energy, ref forces, ref hessian, Kb, b0, pwfrc, pwspr);
}
public void BuildHess4PwIntrAct(Universe.AtomPack info, Vector[] coords, out Pair <int, int>[] pwidxs, out PwIntrActInfo[] pwhessinfos)
{
Universe.Bond bond = (Universe.Bond)info;
double Kb = bond.Kb;
double b0 = bond.b0;
HDebug.Assert(coords.Length == 2);
Vector pos1 = coords[0];
Vector pos2 = coords[1];
Vector r12 = pos1 - pos2;
double r = r12.Dist;
double kij = 2 * Kb;
double fij = (2 * Kb) * (r - b0);
pwidxs = new Pair <int, int> [1];
pwidxs[0] = new Pair <int, int>(0, 1);
pwhessinfos = new PwIntrActInfo[1];
pwhessinfos[0] = new PwIntrActInfo(kij, fij);
}