public static decimal CalculateProteinInterfaceAverageResidueSequenceIndex(ClusteringResultProteinInterfaceListContainer.Chain.ProteinInterface proteinInterface)
{
if (ParameterValidation.IsProteinInterfaceNullOrEmpty(proteinInterface))
{
throw new ArgumentOutOfRangeException(nameof(proteinInterface));
}
decimal sumTotal = 0.0m;
int sumAtoms = 0;
foreach (ATOM_Record atom in proteinInterface.AtomList)
{
int residueSequenceIndex;
if (int.TryParse(atom.resSeq.FieldValue, out residueSequenceIndex))
{
sumTotal += residueSequenceIndex;
sumAtoms++;
}
}
decimal average = -1m;
if (sumAtoms > 0)
{
average = sumTotal / sumAtoms;
}
return(average);
}
public static bool IsProteinInterfaceNullOrEmpty(ClusteringResultProteinInterfaceListContainer.Chain.ProteinInterface proteinInterface)
{
if (proteinInterface == null || proteinInterface.AtomList == null || proteinInterface.AtomList.Count == 0)
{
return(true);
}
return(false);
}
public static ClusteringResultProteinInterfaceListContainer SortProteinInterfacesByResidueSequenceIndexAverage(ClusteringResultProteinInterfaceListContainer interactionProteinInterfaces)
{
if (ParameterValidation.IsClusteringResultProteinInterfaceListContainerNullOrEmpty(interactionProteinInterfaces))
{
throw new ArgumentOutOfRangeException(nameof(interactionProteinInterfaces));
}
bool outOfOrder = true;
while (outOfOrder)
{
outOfOrder = false;
for (int chainIndex = 0; chainIndex < interactionProteinInterfaces.ChainList.Count; chainIndex++)
{
for (int proteinInterfaceIndex = 1; proteinInterfaceIndex < interactionProteinInterfaces.ChainList[chainIndex].ProteinInterfaceList.Count; proteinInterfaceIndex++)
{
ClusteringResultProteinInterfaceListContainer.Chain.ProteinInterface proteinInterface = interactionProteinInterfaces.ChainList[chainIndex].ProteinInterfaceList[proteinInterfaceIndex];
ClusteringResultProteinInterfaceListContainer.Chain.ProteinInterface lastProteinInterface = interactionProteinInterfaces.ChainList[chainIndex].ProteinInterfaceList[proteinInterfaceIndex - 1];
decimal proteinInterfaceAverage = CalculateProteinInterfaceAverageResidueSequenceIndex(proteinInterface);
decimal lastProteinInterfaceAverage = CalculateProteinInterfaceAverageResidueSequenceIndex(lastProteinInterface);
if (proteinInterfaceAverage < lastProteinInterfaceAverage)
{
interactionProteinInterfaces.ChainList[chainIndex].ProteinInterfaceList[proteinInterfaceIndex] = lastProteinInterface;
interactionProteinInterfaces.ChainList[chainIndex].ProteinInterfaceList[proteinInterfaceIndex - 1] = proteinInterface;
outOfOrder = true;
}
}
}
}
return(interactionProteinInterfaces);
}
