/// <summary>
/// Add an amino acid residue to this generator.
/// </summary>
/// <param name="index">index to add the amino acid. 0 is C-term. 1 is the C-term amino acid.</param>
/// <param name="residue">amino acid residue to add.</param>
/// <param name="loc">location of the residue</param>
/// <returns>true if residue is a valid amino acid; false otherwise.</returns>
private bool PutAminoAcid(int index, char residue, SequenceLocation loc)
{
_index = index + 1;
var aminoAcid = AminoAcidSet.GetAminoAcid(residue, loc);
if (aminoAcid == null) // residue is not valid
{
return(false);
}
var fragmentComposition = _fragmentComposition[_index - 1] + aminoAcid.Composition;
if (fragmentComposition.Mass > _maxSequenceMass)
{
return(false);
}
_aminoAcidSequence[_index] = aminoAcid;
_fragmentComposition[_index] = fragmentComposition;
var modIndices = AminoAcidSet.GetModificationIndices(residue, loc);
if (!modIndices.Any()) // No modification
{
_graph[_index] = new Node[_graph[_index - 1].Length];
for (var i = 0; i < _graph[_index - 1].Length; i++)
{
_graph[_index][i] = new Node(_graph[_index - 1][i].ModificationCombinationIndex, i);
}
}
else
{
var modCombIndexToNodeMap = new Dictionary <int, Node>();
for (var i = 0; i < _graph[_index - 1].Length; i++)
{
var prevNodeIndex = i;
var prevNode = _graph[_index - 1][i];
var prevModCombIndex = prevNode.ModificationCombinationIndex;
// unmodified edge
if (modCombIndexToNodeMap.TryGetValue(prevModCombIndex, out var unmodifiedEdgeNode))
{
unmodifiedEdgeNode.AddPrevNodeIndex(prevNodeIndex);
}
else
{
modCombIndexToNodeMap.Add(prevModCombIndex, new Node(prevModCombIndex, prevNodeIndex));
}
// modified edge
foreach (var modIndex in modIndices)
{
var modCombIndex = ModificationParams.GetModificationCombinationIndex(
prevNode.ModificationCombinationIndex, modIndex);
if (modCombIndex < 0) // too many modifications
{
continue;
}
if (modCombIndexToNodeMap.TryGetValue(modCombIndex, out var modifiedEdgeNode))
{
modifiedEdgeNode.AddPrevNodeIndex(prevNodeIndex);
}
else
{
modCombIndexToNodeMap.Add(modCombIndex, new Node(modCombIndex, prevNodeIndex));
}
}
_graph[_index] = modCombIndexToNodeMap.Values.ToArray();
}
}
return(true);
}
/// <summary>
/// Add an amino acid residue to this generator.
/// </summary>
/// <param name="index">index to add the amino acid. 0 is C-term. 1 is the C-term amino acid.</param>
/// <param name="residue">amino acid residue to add.</param>
/// <returns>true if residue is a valid amino acid; false otherwise.</returns>
private bool PutAminoAcid(int index, char residue)
{
_index = index + 1;
SequenceLocation?location = null;
if (_index == 1) // C-term residue
{
if (residue == AminoAcid.PeptideCTerm.Residue)
{
location = SequenceLocation.PeptideCTerm;
}
else if (residue == AminoAcid.ProteinCTerm.Residue)
{
location = SequenceLocation.ProteinCTerm;
}
}
else if (_index == _aminoAcidSequence.Length - 1 - NumNTermCleavages) // N-term residue
{
if (residue == AminoAcid.PeptideNTerm.Residue)
{
location = SequenceLocation.PeptideNTerm;
}
else if (residue == AminoAcid.ProteinNTerm.Residue)
{
location = SequenceLocation.ProteinNTerm;
}
}
else if (_index == 2) // Amino acid at the C-term
{
if (_aminoAcidSequence[1] == AminoAcid.PeptideCTerm)
{
location = SequenceLocation.PeptideCTerm;
}
else if (_aminoAcidSequence[1] == AminoAcid.ProteinCTerm)
{
location = SequenceLocation.ProteinCTerm;
}
}
else if (_index == _aminoAcidSequence.Length - 2 - NumNTermCleavages) // Amino acid at the N-term
{
if (_aminoAcidSequence[_aminoAcidSequence.Length - 1] == AminoAcid.PeptideNTerm)
{
location = SequenceLocation.PeptideNTerm;
}
else if (_aminoAcidSequence[_aminoAcidSequence.Length - 1] == AminoAcid.ProteinNTerm)
{
location = SequenceLocation.ProteinNTerm;
}
}
else
{
location = SequenceLocation.Everywhere;
}
if (location == null)
{
return(false);
}
var loc = (SequenceLocation)location;
var aminoAcid = AminoAcidSet.GetAminoAcid(residue, loc);
if (aminoAcid == null) // residue is not valid
{
return(false);
}
_aminoAcidSequence[_index] = aminoAcid;
_suffixComposition[_index] = _suffixComposition[_index - 1] + aminoAcid.Composition;
var modIndices = AminoAcidSet.GetModificationIndices(residue, loc);
if (!modIndices.Any()) // No modification
{
_graph[_index] = new Node[_graph[_index - 1].Length];
for (var i = 0; i < _graph[_index - 1].Length; i++)
{
_graph[_index][i] = new Node(_graph[_index - 1][i].ModificationCombinationIndex, i);
}
}
else
{
var modCombIndexToNodeMap = new Dictionary <int, Node>();
for (var i = 0; i < _graph[_index - 1].Length; i++)
{
var prevNodeIndex = i;
var prevNode = _graph[_index - 1][i];
var prevModCombIndex = prevNode.ModificationCombinationIndex;
// unmodified edge
if (modCombIndexToNodeMap.TryGetValue(prevModCombIndex, out var unmodifiedEdgeNode))
{
unmodifiedEdgeNode.AddPrevNodeIndex(prevNodeIndex);
}
else
{
modCombIndexToNodeMap.Add(prevModCombIndex, new Node(prevModCombIndex, prevNodeIndex));
}
// modified edge
foreach (var modIndex in modIndices)
{
var modCombIndex = ModificationParams.GetModificationCombinationIndex(
prevNode.ModificationCombinationIndex, modIndex);
if (modCombIndex < 0) // too many modifications
{
continue;
}
if (modCombIndexToNodeMap.TryGetValue(modCombIndex, out var modifiedEdgeNode))
{
modifiedEdgeNode.AddPrevNodeIndex(prevNodeIndex);
}
else
{
modCombIndexToNodeMap.Add(modCombIndex, new Node(modCombIndex, prevNodeIndex));
}
}
_graph[_index] = modCombIndexToNodeMap.Values.ToArray();
}
}
return(true);
}
public void TestModificationParams()
{
var methodName = MethodBase.GetCurrentMethod().Name;
ShowStarting(methodName);
var modifications = new[] { Modification.Acetylation, Modification.Phosphorylation, Modification.Oxidation}; //, Modification.PyroGluQ };
var modParams = new ModificationParams(modifications, 3);
int numCombinations = modParams.NumModificationCombinations;
for (int modCombIndex = 0; modCombIndex < numCombinations; modCombIndex++)
{
var modCombination = modParams.GetModificationCombination(modCombIndex);
Console.WriteLine("{0}: {1} {2} {3}", modCombIndex, modCombination, modCombination.Composition, modCombination.Composition.Mass);
}
Console.WriteLine(modParams.GetModificationCombinationIndex(8, 0));
Console.WriteLine(modParams.GetModificationCombinationIndex(19, 1));
}
