private void btnReadResultFile_Click(object sender, RoutedEventArgs e) { var resultFilePath = resultFilesObservableCollection.Where(b => b.Use).First().FilePath; PSMs = TsvResultReader.ReadTsv(resultFilePath); foreach (var item in PSMs) { spectrumNumsObservableCollection.Add(new SpectrumForDataGrid(item.ScanNumber)); } dataGridScanNums.Items.Refresh(); }
public void TestMods() { PsmCross PSM = new PsmCross(); PSM.BaseSequence = "DMHGDSEYNIMFGPDICGPGTK"; PSM.FullSequence = "DM[Common Variable:Oxidation of M]HGDSEYNIM[Common Variable:Oxidation of M]FGPDIC[Common Fixed:Carbamidomethyl of C]GPGTK"; PSM.PeptideMonisotopicMass = 2472.0032; var mods = TsvResultReader.GetMods(PSM); Dictionary <int, ModificationWithMass> allModsOneIsNterminus = new Dictionary <int, ModificationWithMass>(); foreach (var item in mods) { ModificationMotif.TryGetMotif(item.Value, out ModificationMotif modificationMotif); ModificationWithMass mod = new ModificationWithMass("mod", null, modificationMotif, TerminusLocalization.Any, 10); allModsOneIsNterminus.Add(item.Key, mod); } PepWithSetModForCompactPep pepWithSetModForCompactPep = new PepWithSetModForCompactPep(); pepWithSetModForCompactPep.allModsOneIsNterminus = allModsOneIsNterminus; pepWithSetModForCompactPep.BaseSequence = PSM.BaseSequence; pepWithSetModForCompactPep.Length = PSM.BaseSequence.Length; pepWithSetModForCompactPep.MonoisotopicMass = (double)PSM.PeptideMonisotopicMass; var compactPeptide = new CompactPeptide(pepWithSetModForCompactPep, TerminusType.None); PSM.CompactPeptide = compactPeptide; var lp = new List <ProductType> { ProductType.BnoB1ions, ProductType.Y }; Tolerance productMassTolerance = new PpmTolerance(10); var pmm = PsmCross.XlCalculateTotalProductMassesForSingle(PSM, lp, false); var matchedIonMassesListPositiveIsMatch = new MatchedIonInfo(pmm.ProductMz.Length); //double pmmScore = PsmCross.XlMatchIons(theScan.TheScan, productMassTolerance, pmm.ProductMz, pmm.ProductName, matchedIonMassesListPositiveIsMatch); }