public void Compute(Universe.Dihedral dihedral, Vector[] coords, ref double energy, ref Vector[] forces, ref MatrixByArr[,] hessian, double[,] pwfrc = null, double[,] pwspr = null) { //double Kchi = dihedral.param.Kchi ; //double n = dihedral.param.n ; //double delta = dihedral.param.delta; //MindyDihedral.Compute(coords, ref energy, ref forces, ref hessian, Kchi, n, delta); }
public virtual void Compute(Universe.Dihedral dihedral, Vector[] coords, ref double energy, ref Vector[] forces, ref MatrixByArr[,] hessian, double[,] pwfrc = null, double[,] pwspr = null) { double Kchi = dihedral.Kchi; double n = dihedral.n; double delta = dihedral.delta; Compute(coords, ref energy, ref forces, ref hessian, Kchi, n, delta, pwfrc, pwspr); }