public static void GetEnergies(AlignData data1, IList <Vector> coords2 , out double pot_rmsd, out double pot_enrg, out double pot_enrg_full, out double pot_enrg_anisou , Pdb pdb2 = null , string pdb2outpath = null ) { Anisou[] anisous1;// = data1.GetAnisous(); double[] bfactor1; { List <Mode> modes = new List <Mode>(data1.GetModes()); for (int i = 0; i < 6; i++) { modes.RemoveAt(0); } bfactor1 = HBioinfo.GetBFactor(modes.ToArray(), data1.masses); HDebug.Assert(data1.size == bfactor1.Length); anisous1 = Anisou.FromBFactor(bfactor1, scale: 10000 * 1000); } //Trans3 trans = MinAnisou.GetTrans(data1.coords, anisous1, coords2); Trans3 trans = GetTrans(data1.coords, bfactor1, coords2); List <Vector> coords2trans = new List <Vector>(trans.GetTransformed(coords2)); if (pdb2 != null && pdb2outpath != null) { data1.pdb.ToFile(pdb2outpath, coords2trans, anisous: anisous1.GetUs()); } pot_rmsd = data1.GetRmsdFrom(coords2trans); pot_enrg = data1.GetEnergyFromDiag(coords2trans); pot_enrg_full = data1.GetEnergyFromFull(coords2trans); pot_enrg_anisou = data1.GetEnergyFromAnisou(coords2trans); }
public static Anisou[] BFactor2Anisou(IList <double> bfactor, double scale = 10000 *1000) { return(Anisou.FromBFactor(bfactor.ToArray(), scale: scale)); }