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); }