Exemplo n.º 1
0
            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);
            }
Exemplo n.º 2
0
 public static Anisou[] BFactor2Anisou(IList <double> bfactor, double scale = 10000 *1000)
 {
     return(Anisou.FromBFactor(bfactor.ToArray(), scale: scale));
 }