public static ATOM_Record FindAtomInsidePdbFileChain(ProteinChainListContainer pdbFileChains, int chainIndex, int residueSequenceIndex)
{
if (ParameterValidation.IsProteinChainListContainerNullOrEmpty(pdbFileChains))
{
return(null);
}
if (ParameterValidation.IsChainIndexInvalid(chainIndex))
{
throw new ArgumentOutOfRangeException(nameof(chainIndex));
}
if (ParameterValidation.IsResidueSequenceIndexInvalid(residueSequenceIndex, true))
{
throw new ArgumentOutOfRangeException(nameof(residueSequenceIndex));
}
for (int memberIndex = 0; memberIndex < pdbFileChains.ChainList[chainIndex].AtomList.Count; memberIndex++)
{
ATOM_Record atom = pdbFileChains.ChainList[chainIndex].AtomList[memberIndex];
if (ProteinDataBankFileOperations.NullableTryParseInt32(atom.resSeq.FieldValue) == residueSequenceIndex)
{
return(atom);
}
}
return(null);
}
public static ATOM_Record FindAtomInsideSingularInteractionsChain(ProteinChainListContainer singularAaToAaInteractions, int chainIndex, int residueSequenceIndex)
{
if (ParameterValidation.IsProteinChainListContainerNullOrEmpty(singularAaToAaInteractions))
{
return(null);
}
if (ParameterValidation.IsChainIndexInvalid(chainIndex))
{
throw new ArgumentOutOfRangeException(nameof(chainIndex));
}
if (ParameterValidation.IsResidueSequenceIndexInvalid(residueSequenceIndex, true))
{
throw new ArgumentOutOfRangeException(nameof(residueSequenceIndex));
}
// Loop through atoms in specified chain to find atom with given residue sequence index
for (int atomIndex = 0; atomIndex < singularAaToAaInteractions.ChainList[chainIndex].AtomList.Count; atomIndex++)
{
ATOM_Record atom = singularAaToAaInteractions.ChainList[chainIndex].AtomList[atomIndex];
if (ProteinDataBankFileOperations.NullableTryParseInt32(atom.resSeq.FieldValue) == residueSequenceIndex)
{
return(atom);
}
}
return(null);
}
