private FlankingMassMatch GetBestMatchInTheGraph(ShiftedSequenceGraph seqGraph, ProductSpectrum spec, double?featureMass)
{
FlankingMassMatch match = null;
var bestScore = double.NegativeInfinity;
var protCompositions = seqGraph.GetSequenceCompositions();
for (var modIndex = 0; modIndex < protCompositions.Length; modIndex++)
{
seqGraph.SetSink(modIndex);
var protCompositionWithH2O = seqGraph.GetSinkSequenceCompositionWithH2O();
var sequenceMass = protCompositionWithH2O.Mass;
if (featureMass != null && !_tolerance.IsWithin(sequenceMass, (double)featureMass))
{
continue;
}
var charge =
(int)
Math.Round(sequenceMass /
(spec.IsolationWindow.IsolationWindowTargetMz - Constants.Proton));
var mostAbundantIsotopeMz = Ion.GetIsotopeMz(sequenceMass, charge,
Averagine.GetIsotopomerEnvelope(sequenceMass).MostAbundantIsotopeIndex);
if (!spec.IsolationWindow.Contains(mostAbundantIsotopeMz))
{
continue;
}
//var feature = new TargetFeature(sequenceMass, charge, spec.ScanNum);
if (_featureFinder != null)
{
var ms1Corr = _featureFinder.GetMs1EvidenceScore(spec.ScanNum, sequenceMass, charge);
if (ms1Corr < Ms1CorrThreshold)
{
continue;
}
}
var curScoreAndModifications = seqGraph.GetScoreAndModifications(_ms2Scorer);
var curScore = curScoreAndModifications.Item1;
// var curScore = seqGraph.GetFragmentScore(_ms2Scorer);
if (curScore > bestScore)
{
match = new FlankingMassMatch(curScore,
sequenceMass - Composition.H2O.Mass - seqGraph.ShiftMass, charge, curScoreAndModifications.Item2);
//match = new FlankingMassMatch(curScore,
// sequenceMass - Composition.H2O.Mass - seqGraph.ShiftMass, charge, new ModificationInstance[0]);
bestScore = curScore;
}
}
return(match);
}
private FlankingMassMatch GetBestMatchInTheGraph(ShiftedSequenceGraph seqGraph, ProductSpectrum spec, double? featureMass)
{
FlankingMassMatch match = null;
var bestScore = double.NegativeInfinity;
var protCompositions = seqGraph.GetSequenceCompositions();
for (var modIndex = 0; modIndex < protCompositions.Length; modIndex++)
{
seqGraph.SetSink(modIndex);
var protCompositionWithH2O = seqGraph.GetSinkSequenceCompositionWithH2O();
var sequenceMass = protCompositionWithH2O.Mass;
if (featureMass != null && !_tolerance.IsWithin(sequenceMass, (double)featureMass)) continue;
var charge =
(int)
Math.Round(sequenceMass /
(spec.IsolationWindow.IsolationWindowTargetMz - Constants.Proton));
var mostAbundantIsotopeMz = Ion.GetIsotopeMz(sequenceMass, charge,
Averagine.GetIsotopomerEnvelope(sequenceMass).MostAbundantIsotopeIndex);
if (!spec.IsolationWindow.Contains(mostAbundantIsotopeMz)) continue;
//var feature = new TargetFeature(sequenceMass, charge, spec.ScanNum);
if (_featureFinder != null)
{
var ms1Corr = _featureFinder.GetMs1EvidenceScore(spec.ScanNum, sequenceMass, charge);
if (ms1Corr < Ms1CorrThreshold) continue;
}
var curScoreAndModifications = seqGraph.GetScoreAndModifications(_ms2Scorer);
var curScore = curScoreAndModifications.Item1;
// var curScore = seqGraph.GetFragmentScore(_ms2Scorer);
if (curScore > bestScore)
{
match = new FlankingMassMatch(curScore,
sequenceMass - Composition.H2O.Mass - seqGraph.ShiftMass, charge, curScoreAndModifications.Item2);
//match = new FlankingMassMatch(curScore,
// sequenceMass - Composition.H2O.Mass - seqGraph.ShiftMass, charge, new ModificationInstance[0]);
bestScore = curScore;
}
}
return match;
}