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);
}
public void SetPeptideAnalysis(PeptideAnalysis peptideAnalysis)
{
PeptideSequence = peptideAnalysis.Peptide.Sequence;
MinCharge = peptideAnalysis.MinCharge;
MaxCharge = peptideAnalysis.MaxCharge;
MassAccuracy = peptideAnalysis.GetMassAccuracy();
}
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;
}
}
}
