public static HessRTB GetHessRTBByBlockAsResidue(HessMatrix hess, Vector[] coords, double[] masses, Universe.Atom[] atoms, string opt)
{
int leng = coords.Length;
HDebug.Exception
(leng == hess.ColBlockSize
, leng == hess.RowBlockSize
, leng == coords.Length
, leng == masses.Length
, leng == atoms.Length
, "length does not match"
);
List <int[]> blocks = new List <int[]>();
foreach (var group in atoms.GroupByResidue())
{
List <int> block = new List <int>();
foreach (var atom in group)
{
block.Add(atom.ID);
}
blocks.Add(block.ToArray());
}
return(BuilderHessRTB.GetHessRTB(hess, coords, masses, blocks, opt));
}
public static HessRTB GetHessRTB(HessMatrix hess, Vector[] coords, double[] masses, IList <int[]> blocks, string opt)
{
return(BuilderHessRTB.GetHessRTB(hess, coords, masses, blocks, opt));
}
