// Feature, precursorScore, totalScore
public Tuple<Feature, double, double> GetBestFeatureAndScore(int precursorCharge)
{
var precursorIon = new Ion(_sequenceComposition + Composition.H2O, precursorCharge);
var imsScorer = _imsScorerFactory.GetImsScorer(_imsData, precursorIon);
var precursorFeatureSet = _imsData.GetPrecursorFeatures(precursorIon.GetMz());
var bestPrecursorScore = double.NegativeInfinity;
var bestScore = double.NegativeInfinity;
Feature bestFeature = null;
foreach (var precursorFeature in precursorFeatureSet)
{
var precursorScore = imsScorer.GetPrecursorScore(precursorFeature);
if (precursorScore < PrecursorScoreThreshold) continue;
var productScore = GetProductIonScore(imsScorer, precursorFeature);
var curFeatureScore = precursorScore + productScore;
if (curFeatureScore > bestScore)
{
bestPrecursorScore = precursorScore;
bestScore = curFeatureScore;
bestFeature = precursorFeature;
}
}
return new Tuple<Feature, double, double>(bestFeature, bestPrecursorScore, bestScore);
}