public static bool GetBFactorSelfTest(string pdbpath, double cutoff, double corr, int round, InfoPack extra) { if (HFile.Exists(pdbpath) == false) { return(false); } Pdb pdb = Pdb.FromFile(pdbpath); for (int i = 0; i < pdb.atoms.Length; i++) { HDebug.Assert(pdb.atoms[0].altLoc == pdb.atoms[i].altLoc); HDebug.Assert(pdb.atoms[0].chainID == pdb.atoms[i].chainID); } List <Pdb.Atom> atoms = new List <Pdb.Atom>(); for (int i = 0; i < pdb.atoms.Length; i++) { Pdb.Atom atom = pdb.atoms[i]; if (atom.name.Trim().ToUpper() == "CA") { atoms.Add(atom); } } List <Vector> coords = atoms.ListCoord(); Matrix hess = Hess.GetHessAnm(coords, cutoff); InfoPack lextra = new InfoPack(); Vector bfactor = GetBFactor(hess, 0.00000001, null, lextra); if (extra != null) { extra["num_zero_eigvals"] = lextra["num_zero_eigvals"]; extra["eigenvalues"] = lextra["eigenvalues"]; } double corr_comp = pdb.CorrBFactor(atoms.ListName(), atoms.ListResSeq(), bfactor.ToArray()); corr_comp = Math.Round(corr_comp, round); HDebug.Assert(corr == corr_comp); return(corr == corr_comp); }