/// <summary>
/// Builds the isotopic profile plot based on the selected isotope ratios.
/// </summary>
private void BuildIsotopicProfilePlot()
{
if (this.Mass.Equals(0.0))
{ // Mass has not been set
return;
}
// Set up the concentration tuner if any of the proportions changed.
var predictor = new IsoProfilePredictor(
this.IsotopeProportions["C"].GetProportions(),
this.IsotopeProportions["H"].GetProportions(),
this.IsotopeProportions["N"].GetProportions(),
this.IsotopeProportions["O"].GetProportions(),
this.IsotopeProportions["S"].GetProportions(),
this.RelativeIntensityThreshold
);
var averagine = new Averagine();
var theoreticalPeaks = averagine.GetTheoreticalIsotopeProfileInst(
this.Mass,
this.Charge,
this.RelativeIntensityThreshold,
predictor);
//var actualPeaks = isotopicConcentrationTuner.AlignObservedPeaks(
// this.ObservedPeaks.Select(peakDataPoint => new Peak(peakDataPoint.X, peakDataPoint.Y)).ToList(),
// theoreticalPeaks);
this.IsotopicEnvelopePlotViewModel.BuildPlot(
theoreticalPeaks,
this.ObservedPeaks.Select(pd => new Peak(pd.Item.X, pd.Item.Y)).ToList(),
this.IsProfile);
}
/// <summary>
/// Gets the theoretical isotope profile calculated using Averagine with the provided
/// isotope proportions.
/// </summary>
/// <param name="proportions">The proportions of each isotope.</param>
/// <returns>The theoretical isotope profile peaks.</returns>
public List <Peak> GetTheoreticalIsotopeProfile(double[] proportions)
{
// Get IsoProfilePredictor with updated proportions
var isoProfilePredictor = new IsoProfilePredictor(
Element.Code == "C" ? proportions : IsoProfilePredictor.DefaultProbC,
Element.Code == "H" ? proportions : IsoProfilePredictor.DefaultProbH,
Element.Code == "N" ? proportions : IsoProfilePredictor.DefaultProbN,
Element.Code == "O" ? proportions : IsoProfilePredictor.DefaultProbO,
Element.Code == "S" ? proportions : IsoProfilePredictor.DefaultProbS
);
var averagine = new Averagine();
return(averagine.GetTheoreticalIsotopeProfileInst(
Mass,
Charge,
RelativeIntensityThreshold,
isoProfilePredictor));
}