private void InitTheoreticalPeaks() { Aminoacids aas = new Aminoacids(); aas.SetModification(StaticModification); aas.SetModification(DynamicModification); CIDFragmentationBuilder <MatchedPeak> builder = new CIDFragmentationBuilder <MatchedPeak> (ExperimentalPeakList.PrecursorCharge, aas); ionSeries = builder.GetIonSeries(PeptideUtils.GetMatchedSequence(Peptide)); }
public MatchImageBuilder(string mgfFile, string targetDir) { var mgfReader = new Mascot.MascotGenericFormatReader <MatchedPeak>(); var spectra = mgfReader.ReadFromFile(mgfFile); spectra.ForEach(m => m.Experimental = m.Experimental.Substring(0, m.Experimental.Length - 4)); mgfMap = spectra.ToDictionary(m => string.Format("{0}_{1}", m.Experimental, m.ScanTimes[0].Scan)); var mods = new Dictionary <char, double>(); mods['&'] = 7.017166; mods['#'] = 3.010071; mods['@'] = 6.013809; mods['*'] = 15.994919; mods['C'] = 57.021464 + aas['C'].MonoMass; // 160.16523; mods['K'] = 8.014206 + aas['K'].MonoMass; mods['R'] = 10.008270 + aas['R'].MonoMass; aas.SetModification(mods); yBuilder = new CIDPeptideYSeriesBuilder <MatchedPeak>() { CurAminoacids = aas }; bBuilder = new CIDPeptideBSeriesBuilder <MatchedPeak>() { CurAminoacids = aas }; y2Builder = new CIDPeptideY2SeriesBuilder <MatchedPeak>() { CurAminoacids = aas }; b2Builder = new CIDPeptideB2SeriesBuilder <MatchedPeak>() { CurAminoacids = aas }; zgcPeaks = new ZedGraphControl(); zgcPeaks.Width = 1600; zgcPeaks.Height = 1200; zgcPeaks.MasterPane.Border.IsVisible = false; zgcPeaks.InitMasterPanel(Graphics.FromImage(zgcPeaks.GetImage()), 2, ""); zgcPeaks.IsSynchronizeXAxes = true; if (!Directory.Exists(targetDir)) { Directory.CreateDirectory(targetDir); } this.targetDir = targetDir; }
private void btnOpen_Click(object sender, EventArgs e) { //var mgf = @"E:\backup\data\SAP\20111116_ZDSu_v_SAP_26_JPT_HCD.raw.mgf"; if (mgfFile.GetFileDialog().ShowDialog(this) == System.Windows.Forms.DialogResult.OK) { var mgf = mgfFile.GetFileDialog().FileName; var mgfReader = new Mascot.MascotGenericFormatReader <MatchedPeak>(); var spectra = mgfReader.ReadFromFile(mgf); spectra.ForEach(m => m.Experimental = m.Experimental.Substring(0, m.Experimental.Length - 4)); mgfMap = spectra.ToDictionary(m => string.Format("{0}_{1}", m.Experimental, m.ScanTimes[0].Scan)); } else { return; } //var peptideFile = @"E:\backup\data\SAP\final.peptides.type1.paired.one2one.mut"; if (pepFile.GetFileDialog().ShowDialog(this) == System.Windows.Forms.DialogResult.OK) { var peptideFile = pepFile.GetFileDialog().FileName; peptides = new MascotPeptideTextFormat().ReadFromFile(peptideFile); } else { return; } var annKeys = new string[] { "OriginalSequence", "PepMutation", "_PepCount", "_OriginalCount" }; foreach (var key in peptides[0].Annotations.Keys) { if (annKeys.Any(m => key.Contains(m))) { gvPeptides.Columns.Add(new DataGridViewTextBoxColumn() { HeaderText = key, Tag = 1 }); } } var mods = new Dictionary <char, double>(); mods['&'] = 7.017166; mods['#'] = 3.010071; mods['@'] = 6.013809; mods['*'] = 15.994919; mods['C'] = 57.021464 + aas['C'].MonoMass; // 160.16523; mods['K'] = 8.01 + aas['K'].MonoMass; mods['R'] = 10.01 + aas['R'].MonoMass; aas.SetModification(mods); yBuilder = new CIDPeptideYSeriesBuilder <MatchedPeak>() { CurAminoacids = aas }; bBuilder = new CIDPeptideBSeriesBuilder <MatchedPeak>() { CurAminoacids = aas }; y2Builder = new CIDPeptideY2SeriesBuilder <MatchedPeak>() { CurAminoacids = aas }; b2Builder = new CIDPeptideB2SeriesBuilder <MatchedPeak>() { CurAminoacids = aas }; zgcPeaks.InitMasterPanel(this.CreateGraphics(), 2, ""); zgcPeaks.IsSynchronizeXAxes = true; gvPeptides.DataSource = peptides; }