public void Test() { using (var sr = new StreamReader(TestContext.CurrentContext.TestDirectory + "/../../../data//Ribo B 645.txt")) { var iter = new MascotGenericFormatIterator <Peak>(sr); PeakList <Peak> expPkl = iter.Next(); var score = new XCorrelationSpectrumScore <Peak>(expPkl); var builder = new ETDPeptideCSeriesBuilder <IonTypePeak>(2000, 3); builder.CurAminoacids['*'].ResetMass(1217.117, 1217.117); List <IonTypePeak> thePkl = builder.Build("SRN*LTK"); double Score = score.Calculate(thePkl); Console.Out.WriteLine("Score={0:0.0000}", Score); } }
public void Test() { using (var sr = new StreamReader("../../../data/Ribo B 645.txt")) { var iter = new MascotGenericFormatIterator<Peak>(sr); PeakList<Peak> expPkl = iter.Next(); var score = new XCorrelationSpectrumScore<Peak>(expPkl); var builder = new ETDPeptideCSeriesBuilder<IonTypePeak>(2000, 3); builder.CurAminoacids['*'].ResetMass(1217.117, 1217.117); List<IonTypePeak> thePkl = builder.Build("SRN*LTK"); double Score = score.Calculate(thePkl); Console.Out.WriteLine("Score={0:0.0000}", Score); } }
public void TestBuild() { var aas = new Aminoacids(); var builder = new ETDPeptideCSeriesBuilder<IonTypePeak>(2000, 3) { CurAminoacids = aas }; aas['*'].ResetMass(1217.117, 1217.117); List<IonTypePeak> pkl = builder.Build("SRN*LTK"); AssertPeak(pkl[0], IonType.C, 1, 105.0664); AssertPeak(pkl[1], IonType.C, 2, 261.1675); AssertPeak(pkl[2], IonType.C, 3, 1592.3274); AssertPeak(pkl[3], IonType.C, 4, 1705.4115); AssertPeak(pkl[4], IonType.C, 5, 1806.4592); //pkl.ForEach(p => Console.Out.WriteLine(MyConvert.Format("{0}{1}\t{2:0.0000}", p.PeakType, p.PeakIndex, p.Mz))); }