public void Redisplay() { if (!IsHandleCreated) { return; } if (_inRedisplay) { return; } try { _inRedisplay = true; tbxMinCharge.Text = MinCharge.ToString(); tbxMaxCharge.Text = MaxCharge.ToString(); tbxPeptideSequence.Text = PeptideSequence; cbxShowPeptideMzs.Enabled = !string.IsNullOrEmpty(PeptideSequence); tbxMassAccuracy.Text = MassAccuracy.ToString(); TurnoverCalculator turnoverCalculator = null; if (!string.IsNullOrEmpty(PeptideSequence)) { turnoverCalculator = new TurnoverCalculator(Workspace, PeptideSequence); } msGraphControlEx1.GraphPane.GraphObjList.Clear(); msGraphControlEx1.GraphPane.CurveList.Clear(); if (_spectrumData == null || comboChromatogram.SelectedIndex >= 0 && null == _chromatogramDatas[comboChromatogram.SelectedIndex]) { using (var msDataFileImpl = new MsDataFileImpl(Workspace.GetDataFilePath(MsDataFile.Name))) { if (comboChromatogram.SelectedIndex >= 0 && null == _chromatogramDatas[comboChromatogram.SelectedIndex]) { string chromatogramName; float[] timeArray; float[] intensityArray; msDataFileImpl.GetChromatogram(comboChromatogram.SelectedIndex, out chromatogramName, out timeArray, out intensityArray); _chromatogramDatas[comboChromatogram.SelectedIndex] = new ChromatogramData(chromatogramName, timeArray, intensityArray); } _spectrumData = _spectrumData ?? new SpectrumData(msDataFileImpl, ScanIndex); } } ChromatogramData chromatogram = null; if (comboChromatogram.SelectedIndex >= 0) { chromatogram = _chromatogramDatas[comboChromatogram.SelectedIndex]; } tbxMsLevel.Text = _spectrumData.MsLevel.ToString(); tbxTime.Text = _spectrumData.Time.ToString(); if (chromatogram != null && ScanIndex < chromatogram.TimeArray.Length) { tbxChromatogramRetentionTime.Text = chromatogram.TimeArray[ScanIndex].ToString(); tbxChromatogramIonCurrent.Text = chromatogram.IntensityArray[ScanIndex].ToString(NumberFormat); } else { tbxChromatogramRetentionTime.Text = tbxChromatogramIonCurrent.Text = @"N/A"; } if (cbxShowProfile.Checked && _spectrumData.ProfileMzs != null) { msGraphControlEx1.AddGraphItem(msGraphControlEx1.GraphPane, new SpectrumGraphItem() { Points = new PointPairList(_spectrumData.ProfileMzs, _spectrumData.ProfileIntensities), GraphItemDrawMethod = MSGraphItemDrawMethod.line, Color = Color.Blue, }); } if (_spectrumData.ProfileIntensities != null) { tbxSumOfProfileIntensities.Text = _spectrumData.ProfileIntensities.Sum().ToString(NumberFormat); } else { tbxSumOfProfileIntensities.Text = ""; } tbxCentroidIntensitySum.Text = _spectrumData.CentroidIntensities.Sum().ToString(NumberFormat); var spectrum = new SpectrumGraphItem { Points = new PointPairList(_spectrumData.CentroidMzs, _spectrumData.CentroidIntensities), GraphItemDrawMethod = MSGraphItemDrawMethod.stick, Color = Color.Black }; if (turnoverCalculator != null) { var mzRanges = new Dictionary <MzRange, String>(); double monoisotopicMass = Workspace.GetAminoAcidFormulas().GetMonoisotopicMass(PeptideSequence); double peptideIntensity = 0.0; for (int charge = MinCharge; charge <= MaxCharge; charge++) { foreach (var mzRange in turnoverCalculator.GetMzs(charge)) { double mass = (mzRange.Center - AminoAcidFormulas.ProtonMass) * charge; double massDifference = mass - monoisotopicMass; var label = massDifference.ToString("0.#"); if (label[0] != '-') { label = "+" + label; } label = "M" + label; label += new string('+', charge); mzRanges.Add(mzRange, label); var chromatogramPoint = MsDataFileUtil.GetPoint(mzRange, _spectrumData.CentroidMzs, _spectrumData.CentroidIntensities); peptideIntensity += chromatogramPoint.GetIntensity(mzRange, MassAccuracy); } } spectrum.MassAccuracy = MassAccuracy; spectrum.MzRanges = mzRanges; tbxPeptideIntensity.Text = peptideIntensity.ToString(NumberFormat); } if (cbxShowCentroids.Checked) { msGraphControlEx1.AddGraphItem(msGraphControlEx1.GraphPane, spectrum); } if (turnoverCalculator != null && cbxShowPeptideMzs.Checked) { double massAccuracy = MassAccuracy; for (int charge = MinCharge; charge <= MaxCharge; charge++) { var mzs = turnoverCalculator.GetMzs(charge); var height = int.MaxValue; foreach (var mzRange in mzs) { double min = mzRange.MinWithMassAccuracy(massAccuracy); double max = mzRange.MaxWithMassAccuracy(massAccuracy); msGraphControlEx1.GraphPane.GraphObjList.Add(new BoxObj(min, height, max - min, height, Color.Goldenrod, Color.Goldenrod) { IsClippedToChartRect = true, ZOrder = ZOrder.F_BehindGrid }); } } } msGraphControlEx1.Invalidate(); } finally { _inRedisplay = false; } }