/// <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();
}
/// <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);
}