Esempio n. 1
0
        /// <summary>
        ///
        /// </summary>
        /// <param name="interface2"></param>
        /// <param name="alignRow"></param>
        public void SuperposeInterfaces(InterfaceChains interface2, DataTable alignInfoTable)
        {
            AtomInfo[] chain1     = interface2.chain1;
            string     asymChain1 = interface2.firstSymOpString.Substring(0, interface2.firstSymOpString.IndexOf("_"));
            DataRow    alignRow   = GetAlignRow(alignInfoTable, asymChain1);

            SuperposeChain(chain1, alignRow);

            AtomInfo[] chain2     = interface2.chain2;
            string     asymChain2 = interface2.secondSymOpString.Substring(0, interface2.secondSymOpString.IndexOf("_"));

            if (asymChain1 != asymChain2)
            {
                DataRow alignRow2 = GetAlignRow(alignInfoTable, asymChain2);
                SuperposeChain(chain2, alignRow2);
                interface2.seqDistHash =
                    SuperposeInterface(interface2.seqDistHash, alignRow, alignRow2);
            }
            else
            {
                SuperposeChain(chain2, alignRow);
                interface2.seqDistHash =
                    SuperposeInterface(interface2.seqDistHash, alignRow);
            }
            interface2.ResetSeqResidueHash();
        }
Esempio n. 2
0
        /// <summary>
        /// superpose interfaces based on psiblast alignment
        /// </summary>
        /// <param name="interChains2"></param>
        /// <param name="alignInfoTable"></param>
        public double SuperposeInterfaces(InterfaceChains interface1,
                                          InterfaceChains interface2, DataTable alignInfoTable, bool isReverse)
        {
            DataRow alignRow  = null;
            DataRow alignRow2 = null;
            double  identity  = 100.0;

            if (isReverse)
            {
                interface2.Reverse();
            }
            int entityId11 = interface1.entityId1;

            AtomInfo[] chain21    = interface2.chain1;
            int        entityId21 = interface2.entityId1;

            int entityId12 = interface1.entityId2;

            AtomInfo[] chain22    = interface2.chain2;
            int        entityId22 = interface2.entityId2;

            alignRow = GetAlignRow(alignInfoTable, entityId11, entityId21);
            if (alignRow != null)
            {
                identity = Convert.ToDouble(alignRow["Identity"].ToString());
                SuperposeChain(chain21, alignRow);
            }
            if (entityId21 == entityId22 && entityId11 == entityId12)
            {
                SuperposeChain(chain22, alignRow);
                interface2.seqDistHash =
                    SuperposeInterface(interface2.seqDistHash, alignRow);
            }
            else
            {
                alignRow2 = GetAlignRow(alignInfoTable, entityId12, entityId22);
                if (alignRow2 != null)
                {
                    if (identity > Convert.ToDouble(alignRow2["Identity"].ToString()))
                    {
                        identity = Convert.ToDouble(alignRow2["Identity"].ToString());
                    }
                    SuperposeChain(chain22, alignRow2);
                }
                interface2.seqDistHash =
                    SuperposeInterface(interface2.seqDistHash, alignRow, alignRow2);
            }
            // reset the hashtable for residue and its bb atoms.
            interface2.ResetSeqResidueHash();

            return(identity);
        }