public static int[] FindLastMatchingProteinInterfaceStageIndexes(List <List <int> > chainStageProteinInterfaceCount, int numberProteinInterfacesRequred = 2)
{
if (ParameterValidation.IsListNullOrEmpty(chainStageProteinInterfaceCount))
{
throw new ArgumentOutOfRangeException(nameof(chainStageProteinInterfaceCount));
}
if (numberProteinInterfacesRequred < 0)
{
throw new ArgumentOutOfRangeException(nameof(numberProteinInterfacesRequred));
}
var bestIndex = new int[chainStageProteinInterfaceCount.Count];
for (int chainIndex = 0; chainIndex < chainStageProteinInterfaceCount.Count; chainIndex++)
{
bestIndex[chainIndex] = -1;
for (int stageIndex = chainStageProteinInterfaceCount[chainIndex].Count - 1; stageIndex >= 0; stageIndex--)
{
int proteinInterfaceCount = chainStageProteinInterfaceCount[chainIndex][stageIndex];
if (numberProteinInterfacesRequred == -1)
{
if ((bestIndex[chainIndex] == -1) || (proteinInterfaceCount > chainStageProteinInterfaceCount[chainIndex][bestIndex[chainIndex]]))
{
bestIndex[chainIndex] = stageIndex;
}
}
if ((proteinInterfaceCount == numberProteinInterfacesRequred) && ((numberProteinInterfacesRequred > -1) && ((bestIndex[chainIndex] == -1) || (chainStageProteinInterfaceCount[chainIndex][bestIndex[chainIndex]] != numberProteinInterfacesRequred))))
{
bestIndex[chainIndex] = stageIndex;
}
}
}
return(bestIndex);
}
public static int[] FindFinalProteinInterfaceStageIndexes(
ProteinChainListContainer chainInteractingAtomLists,
ClusteringFullResultListContainer clusters,
ClusteringFullResultListContainer proteinInterfaces,
List <List <int> > chainStageProteinInterfaceCount)
{
if (ParameterValidation.IsProteinChainListContainerNullOrEmpty(chainInteractingAtomLists))
{
throw new ArgumentOutOfRangeException(nameof(chainInteractingAtomLists));
}
if (ParameterValidation.IsClusteringFullResultListContainerNullOrEmpty(clusters))
{
throw new ArgumentOutOfRangeException(nameof(clusters));
}
if (ParameterValidation.IsClusteringFullResultListContainerNullOrEmpty(proteinInterfaces))
{
throw new ArgumentOutOfRangeException(nameof(proteinInterfaces));
}
if (ParameterValidation.IsListNullOrEmpty(chainStageProteinInterfaceCount))
{
throw new ArgumentOutOfRangeException(nameof(chainInteractingAtomLists));
}
int totalChains = chainInteractingAtomLists.ChainList.Count;
var result = new int[totalChains];
for (int chainIndex = 0; chainIndex < totalChains; chainIndex++)
{
result[chainIndex] = -1;
// Find the Max proteinInterfaces in proteinInterfaces list
int chainMaxProteinInterfaceCount = chainStageProteinInterfaceCount[chainIndex].Max();
int chainMaxProteinInterfaceCountLastIndex = chainStageProteinInterfaceCount[chainIndex].LastIndexOf(chainMaxProteinInterfaceCount);
for (int stageIndex = chainMaxProteinInterfaceCountLastIndex + 1; stageIndex < proteinInterfaces.ChainList[chainIndex].StageList.Count; stageIndex++)
{
ClusteringFullResultListContainer.Chain.Stage proteinInterfacesLastStage = proteinInterfaces.ChainList[chainIndex].StageList[stageIndex - 1];
ClusteringFullResultListContainer.Chain.Stage proteinInterfacesThisStage = proteinInterfaces.ChainList[chainIndex].StageList[stageIndex];
// Check proteinInterfaces in proteinInterfacesThisStage contains the member of proteinInterfaces in proteinInterfacesLastStage
foreach (ClusteringFullResultListContainer.Chain.Stage.Cluster proteinInterfaceLastStage in proteinInterfacesLastStage.ClusterList)
{
foreach (int lastProteinInterfaceMember in proteinInterfaceLastStage.AtomIndexList)
{
bool lastProteinInterfaceMemberFound = false;
foreach (ClusteringFullResultListContainer.Chain.Stage.Cluster proteinInterfaceThisStage in proteinInterfacesThisStage.ClusterList)
{
if (proteinInterfaceThisStage.AtomIndexList.Contains(lastProteinInterfaceMember))
{
lastProteinInterfaceMemberFound = true;
break;
}
}
if (!lastProteinInterfaceMemberFound)
{
result[chainIndex] = stageIndex - 1;
break;
}
}
if (result[chainIndex] == stageIndex - 1)
{
break;
}
}
if (result[chainIndex] == stageIndex - 1)
{
break;
}
}
if (result[chainIndex] == -1)
{
result[chainIndex] = chainMaxProteinInterfaceCountLastIndex;
}
}
return(result);
}