public static Universe Build(Tinker.Xyz xyz, Tinker.Prm prm, Pdb pdb0, Tinker.Xyz xyz0, double tolCoordPdbXyz /*=0.002*/)
{
Universe univ = Build(xyz0, prm, pdb0, tolCoordPdbXyz);
Vector[] coords = xyz.atoms.HListCoords();
univ.SetCoords(coords);
return(univ);
}
public static Universe Build(string xyzpath, bool loadxyzLatest, string prmpath, string pdbpath)
{
Tinker.Xyz xyz = Tinker.Xyz.FromFile(xyzpath, false);
Tinker.Xyz xyz1 = Tinker.Xyz.FromFile(xyzpath, loadxyzLatest);
Tinker.Prm prm = Tinker.Prm.FromFile(prmpath);
Pdb pdb = Pdb.FromFile(pdbpath);
Universe univ = Build(xyz, prm, pdb, 0.002);
if (HDebug.IsDebuggerAttached)
{
HDebug.Assert(xyz.atoms.Length == univ.size);
Vector[] xyzcoords = xyz.atoms.HListCoords();
Vector[] unvcoords = univ.GetCoords();
for (int i = 0; i < univ.size; i++)
{
Vector dcoord = xyzcoords[i] - unvcoords[i];
HDebug.AssertTolerance(0.00000001, dcoord);
}
}
univ.SetCoords(xyz1.atoms.HListCoords());
return(univ);
}
