public static Anisou[] FromCoords(List <Vector[]> ensemble, Vector[] meanconf = null, double eigvalthres = double.NegativeInfinity)
{
int size = ensemble[0].Length;
Anisou[] anisous = new Anisou[size];
HDebug.AssertNotNull(ensemble);
System.Threading.Tasks.Parallel.For(0, size, delegate(int ai)
//for(int ai=0; ai<size; ai++)
{
Vector mean = meanconf[ai];
MatrixByArr cov = new double[3, 3];
{
for (int ei = 0; ei < ensemble.Count; ei++)
{
Vector vec = ensemble[ei][ai] - mean;
cov += LinAlg.VVt(vec, vec);
}
}
anisous[ai] = Anisou.FromMatrix(cov, eigvalthres: eigvalthres);
}
);
return(anisous);
}
public static void DetermineMeanConf(List <Vector>[] ensemble, Vector[] meanconf)
{
int size = ensemble[0].Count;
HDebug.AssertNotNull(ensemble);
System.Threading.Tasks.Parallel.For(0, size, delegate(int ai)
//for(int i=0; i<size; i++)
{
Vector mean = new double[3];
{ // mean coord of atom i
for (int ei = 0; ei < ensemble.Length; ei++)
{
mean += ensemble[ei][ai];
}
mean /= ensemble.Length;
}
meanconf[ai] = mean;
}
);
}