Пример #1
0
        public static Pdb FromPdbidChainAltlocResis(string pdbIdChain, bool removeSymbolAltloc)
        {
            /// "pdbid:chains:altlocs:residues"
            /// ex: "1A6G:A::1-151"
            string[] tokens = pdbIdChain.Split(':');

            Pdb.Atom[] atoms;
            {
                string pdbid = tokens[0];
                Pdb    pdb   = FromPdbid(pdbid);
                atoms = pdb.atoms;
            }

            if (tokens.Length >= 2)
            {
                char[] chains = tokens[1].ToCharArray();
                atoms = atoms.SelectByChainID(chains).ToArray();
            }

            if ((tokens.Length >= 3) && (tokens[2].Trim().Length >= 1))
            {
                char[] altlocs = tokens[2].ToCharArray();
                HDebug.Assert(altlocs.Length >= 1);
                HDebug.ToDo();
            }
            else
            {
                atoms = atoms.SelectByAltLoc().ToArray();
            }

            if ((tokens.Length >= 4) && (tokens[3].Trim().Length >= 1))
            {
                /// "1,2,5,10,15-100,113,115-160"
                List <int> resis  = new List <int>();
                string     resis0 = tokens[3].Trim();
                string[]   resis1 = resis0.Split(',');
                foreach (string resis2 in resis1)
                {
                    string[] resis3 = resis2.Trim().Split('-').HTrim().HRemoveAll("");
                    int[]    resis4 = resis3.HParseInt();
                    if (resis4.Length == 1)
                    {
                        int resi = resis4[0];
                        HDebug.Assert(resis.Contains(resi) == false);
                        resis.Add(resi);
                        continue;
                    }
                    HDebug.Assert(resis4.Length == 2);
                    //if(resis4.Length == 2)
                    {
                        HDebug.Assert(resis4[0] <= resis4[1]);
                        for (int resi = resis4[0]; resi <= resis4[1]; resi++)
                        {
                            HDebug.Assert(resis.Contains(resi) == false);
                            resis.Add(resi);
                        }
                        continue;
                    }
                }
                atoms = atoms.SelectByResSeq(resis.ToArray()).ToArray();
            }

            if (removeSymbolAltloc)
            {
                atoms = atoms.CloneByRemoveSymbolAltLoc().ToArray();
            }

            return(Pdb.FromAtoms(atoms));
        }