public void SetPeptideAnalysis(PeptideAnalysis peptideAnalysis) { PeptideSequence = peptideAnalysis.Peptide.Sequence; MinCharge = peptideAnalysis.MinCharge; MaxCharge = peptideAnalysis.MaxCharge; MassAccuracy = peptideAnalysis.GetMassAccuracy(); }
protected void OnPeptideAnalysisChanged() { PeptideAnalysis.EnsurePeaksCalculated(); var res = Workspace.GetAminoAcidFormulas(); tbxFormula.Text = res.GetFormula(Peptide.Sequence).ToString(); tbxMonoMass.Text = Peptide.GetChargedPeptide(1).GetMonoisotopicMass(res).ToString("0.####"); tbxAvgMass.Text = Peptide.GetChargedPeptide(1).GetMassDistribution(res).AverageMass.ToString("0.####"); tbxMinCharge.Text = PeptideAnalysis.MinCharge.ToString(CultureInfo.CurrentCulture); tbxMaxCharge.Text = PeptideAnalysis.MaxCharge.ToString(CultureInfo.CurrentCulture); tbxProtein.Text = Peptide.ProteinName + " " + Peptide.ProteinDescription; tbxMassAccuracy.Text = PeptideAnalysis.GetMassAccuracy().ToString(CultureInfo.CurrentCulture); if (PeptideAnalysis.MassAccuracy == null) { tbxMassAccuracy.Font = Font; } else { tbxMassAccuracy.Font = new Font(Font, FontStyle.Bold); } if (_originalMinCharge.HasValue && _originalMinCharge != PeptideAnalysis.MinCharge) { tbxMinCharge.Font = new Font(Font, FontStyle.Bold); } else { tbxMinCharge.Font = Font; } if (_originalMaxCharge.HasValue && _originalMaxCharge != PeptideAnalysis.MaxCharge) { tbxMaxCharge.Font = new Font(Font, FontStyle.Bold); } else { tbxMaxCharge.Font = Font; } UpdateMassGrid(); UpdateRows(PeptideAnalysis.FileAnalyses); }
protected void ShowChromatograms() { if (MsGraphControl.GraphPane == null) { // TODO: How can this happen? return; } MsGraphControl.GraphPane.GraphObjList.Clear(); MsGraphControl.GraphPane.CurveList.Clear(); var selectedCharges = gridIntensities.GetSelectedCharges(); var selectedMasses = gridIntensities.GetSelectedMasses(); var chromatograms = PeptideFileAnalysis.ChromatogramSet; var mzRanges = PeptideFileAnalysis.TurnoverCalculator.GetMzs(0); var monoisotopicMass = Workspace.GetAminoAcidFormulas().GetMonoisotopicMass(PeptideAnalysis.Peptide.Sequence); for (int charge = PeptideAnalysis.MinCharge; charge <= PeptideAnalysis.MaxCharge; charge++) { if (selectedCharges.Count > 0 && !selectedCharges.Contains(charge)) { continue; } for (int iMass = 0; iMass < PeptideAnalysis.GetMassCount(); iMass++) { var mzKey = new MzKey(charge, iMass); double massDifference = mzRanges[iMass].Center - monoisotopicMass; var label = massDifference.ToString("0.#"); if (label[0] != '-') { label = "+" + label; } label = "M" + label; label += new string('+', charge); if (selectedMasses.Count > 0) { if (!selectedMasses.Contains(iMass)) { continue; } } else { if (ExcludedMasses.IsExcluded(mzKey.MassIndex)) { continue; } } ChromatogramSetData.Chromatogram chromatogram; if (!chromatograms.Chromatograms.TryGetValue(mzKey, out chromatogram)) { continue; } var graphItem = new ChromatogramGraphItem { Title = label, }; graphItem.Color = TracerChromatogramForm.GetColor(iMass, PeptideAnalysis.GetMassCount()); var mzRange = PeptideFileAnalysis.TurnoverCalculator.GetMzs(mzKey.Charge)[mzKey.MassIndex]; var massAccuracy = PeptideAnalysis.GetMassAccuracy(); var intensities = chromatogram.ChromatogramPoints.Select(point => point.GetIntensity(mzRange, massAccuracy)).ToArray(); if (Smooth) { intensities = TracerChromatograms.SavitzkyGolaySmooth(intensities); } PointPairList points = new PointPairList(chromatograms.Times, intensities); graphItem.Points = points; var lineItem = (LineItem)MsGraphControl.AddGraphItem(MsGraphControl.GraphPane, graphItem); lineItem.Line.Style = TracerChromatogramForm.GetDashStyle(charge - PeptideAnalysis.MinCharge); lineItem.Line.Width = Settings.Default.ChromatogramLineWidth; lineItem.Label.IsVisible = false; } } }