Esempio n. 1
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 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);
 }
Esempio n. 2
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            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);
            }