public List <MatchedPeak> GetNeutralLossPeaks(IonType targetPeakType, MatchedPeak sourcePeak, List <INeutralLossType> nlCandidates, Func <INeutralLossType, bool> filter)
{
List <INeutralLossType> nlTypes = new NeutralLossGenerator().GetTotalCombinationValues(nlCandidates, NeutralLossLevel);
nlTypes.RemoveAll(m => !filter(m));
List <MatchedPeak> result = new List <MatchedPeak>();
foreach (INeutralLossType nlType in nlTypes)
{
double nlMass = sourcePeak.Mz - nlType.Mass / sourcePeak.Charge;
MatchedPeak nlPeak = new MatchedPeak(nlMass, 1.0, sourcePeak.Charge)
{
PeakType = targetPeakType,
PeakIndex = sourcePeak.PeakIndex
};
nlPeak.DisplayName = GetDisplayName(nlType, sourcePeak, nlPeak);
result.Add(nlPeak);
}
result.Sort();
return(result);
}
public void TestGetCombinationValues()
{
List <INeutralLossType> types = new List <INeutralLossType>();
types.Add(new CombinedNeutralLossType(new[] { NeutralLossConstants.NL_H3PO4, NeutralLossConstants.NL_HPO3 }));
types.Add(NeutralLossConstants.NL_H3PO4);
types.Add(NeutralLossConstants.NL_H3PO4);
types.Add(NeutralLossConstants.NL_HPO3);
types.Add(NeutralLossConstants.NL_WATER);
types.Add(NeutralLossConstants.NL_AMMONIA);
NeutralLossGenerator generator = new NeutralLossGenerator();
List <INeutralLossType> actual = generator.GetCombinationValues(types, 1);
Assert.AreEqual(5, actual.Count);
AssertContain(actual, "H3PO4-HPO3");
AssertContain(actual, "H3PO4");
AssertContain(actual, "HPO3");
AssertContain(actual, "NH3");
AssertContain(actual, "H2O");
actual = generator.GetCombinationValues(types, 2);
Assert.AreEqual(10, actual.Count);
AssertContain(actual, "H3PO4-HPO3-H3PO4");
AssertContain(actual, "H3PO4-HPO3-HPO3");
AssertContain(actual, "H3PO4-HPO3-NH3");
AssertContain(actual, "H3PO4-H3PO4");
AssertContain(actual, "H3PO4-HPO3");
AssertContain(actual, "H3PO4-H2O");
AssertContain(actual, "H3PO4-NH3");
AssertContain(actual, "HPO3-H2O");
AssertContain(actual, "HPO3-NH3");
AssertContain(actual, "H2O-NH3");
actual = generator.GetTotalCombinationValues(types, 2);
//actual.ForEach(m => Console.WriteLine(m.Name));
Assert.AreEqual(13, actual.Count);
//两个冗余删除
AssertContain(actual, "H3PO4-HPO3");
AssertContain(actual, "H3PO4");
AssertContain(actual, "HPO3");
AssertContain(actual, "NH3");
AssertContain(actual, "H2O");
AssertContain(actual, "H3PO4-HPO3-H3PO4");
AssertContain(actual, "H3PO4-HPO3-HPO3");
AssertContain(actual, "H3PO4-HPO3-NH3");
AssertContain(actual, "H3PO4-H3PO4");
AssertContain(actual, "H3PO4-H2O");
AssertContain(actual, "H3PO4-NH3");
AssertContain(actual, "HPO3-NH3");
AssertContain(actual, "H2O-NH3");
}
