public static void PCA(string pdbpath, string outpathroot, double scaleAnimation)
{
HDebug.ToDo();
Pdb.Atom[] meanconf;
Matrix modes;
Vector freq;
PCA(pdbpath, out meanconf, out modes, out freq);
for (int i = 0; i < freq.Size; i++)
{
string outpath = outpathroot + i.ToString("00") + ".pdb";
Vector[] mode = (modes.GetColVector(i) * scaleAnimation / freq[i]).ToVectors(3);
Pdb.ToFileAnimated(outpath, meanconf, mode);
}
}
public static void ToPdbFileAnimated
(this Mode mode
, string filepath
, Pdb pdb
, IList <double> stepTimes = null
, double scale = 1
, int?modelidx = null
)
{
Pdb.ToFileAnimated
(filepath
, pdb.atoms
, mode.GetEigvecsOfAtoms(scale)
, stepTimes
, null
, null
, null
, modelidx
);
}
