public void TestFitScoreCalculationEtd()
{
var methodName = MethodBase.GetCurrentMethod().Name;
TestUtils.ShowStarting(methodName);
if (!File.Exists(TestLcMsRun.TestTopDownRawFilePathEtd))
{
Assert.Ignore(@"Skipping test " + methodName + @" since file not found: " + TestLcMsRun.TestTopDownRawFilePathCid);
}
var run = InMemoryLcMsRun.GetLcMsRunScanRange(TestLcMsRun.TestTopDownRawFilePathEtd, 810, 810);
var spec = run.GetSpectrum(810) as ProductSpectrum;
Assert.True(spec != null);
const string suf54 = "ENIKTLPAKRNEQDQKQLIVPLADSLKPGTYTVDWHVVSVDGHKTKGHYTFSVK";
var suf54Comp = new AminoAcidSet().GetComposition(suf54);
Assert.True(suf54Comp != null);
var ionType = new IonTypeFactory(10).GetIonType("z6");
var ion = ionType.GetIon(suf54Comp);
//ion.Composition.ComputeApproximateIsotopomerEnvelop();
Console.WriteLine("MonoMz: {0}, MonoMass: {1}", ion.GetMonoIsotopicMz(), ion.Composition.Mass);
var fitScore = spec.GetFitScore(ion, new Tolerance(15), 0.1);
Console.WriteLine("FitScore: {0}", fitScore);
Assert.True(fitScore < 0.15);
}
