public static PFSM GetHessFSM(IList <Vector> coords, Matrix pwspring, Matrix pwforce, ILinAlg la)
{
HDebug.ToDo("check!!");
int size = coords.Count;
Matrix khess = Hess.GetHessAnm(coords, pwspring.ToArray());
Matrix invkhess;
{
var HH = la.ToILMat(khess);
HDebug.Assert(false); // try to use eig, instead of pinv
var invHH = la.PInv(HH);
HH.Dispose();
//var VVDD = la.EigSymm(HH);
invkhess = invHH.ToArray();
invHH.Dispose();
}
Matrix npwforce = Hess.GetHessFSM_GetEqlibForc(coords, khess, invkhess, pwforce);
Matrix pwdist = coords.Pwdist();
Matrix anm = Hess.GetHessAnm(coords, double.PositiveInfinity);
MatrixBySparseMatrix fhess = MatrixBySparseMatrix.Zeros(size * 3, size * 3, 3);
for (int i = 0; i < size; i++)
{
for (int j = 0; j < size; j++)
{
if (i == j)
{
continue;
}
int[] idxi = new int[] { i *3 + 0, i *3 + 1, i *3 + 2 };
int[] idxj = new int[] { j *3 + 0, j *3 + 1, j *3 + 2 };
// ANM_ij
MatrixByArr fhess_ij = anm.SubMatrix(idxi, idxj).ToArray();
// ANM_ij - GNM_ij = ANM_ij - I_33
fhess_ij[0, 0] += 1;
fhess_ij[1, 1] += 1;
fhess_ij[2, 2] += 1;
// fij/rij * (ANM_ij - GNM_ij)
fhess_ij *= (npwforce[i, j] / pwdist[i, j]);
fhess.SetBlock(i, j, fhess_ij);
fhess.SetBlock(i, i, fhess.GetBlock(i, i) - fhess_ij);
}
}
return(new PFSM
{
KHess = khess,
FHess = fhess,
});
}
HessMatrixSparse(MatrixBySparseMatrix hess)
{
this.hess = hess;
}
//////////////////////////////////////////////////////////////////////////////////////////////////
// HessMatrix
HessMatrixSparse(int colsize, int rowsize)
{
HDebug.Assert(colsize % 3 == 0);
HDebug.Assert(rowsize % 3 == 0);
this.hess = new MatrixBySparseMatrix(colsize, rowsize, 3);
}
