public void CreateDistribution(MolecularFormula molecularFormula)
{
Check.Require(molecularFormula != null, "Molecular formula has not been defined.");
MolecularFormula = molecularFormula;
Data = new XYData(); //clears any old data
var deconToolsMolFormula = ProcessingTasks.Deconvoluters.HornDeconvolutor.ThrashV1.ElementalFormulas.MolecularFormula.ConvertFromString(molecularFormula.ToFormulaString());
decon2LSMercuryDistribution = new ProcessingTasks.Deconvoluters.HornDeconvolutor.ThrashV1.Mercury.MercuryIsotopeDistribution();
decon2LSMercuryDistribution.CalculateDistribution(ChargeState, Resolution, deconToolsMolFormula, out var x, out var y, 0, out _, out _);
Data = new XYData()
{
Xvalues = x.ToArray(), Yvalues = y.ToArray()
};
}
public MercuryDistributionCreator()
{
averagineFormulaCreator = new Averagine();
decon2LSMercuryDistribution = new ProcessingTasks.Deconvoluters.HornDeconvolutor.ThrashV1.Mercury.MercuryIsotopeDistribution();
peakDetector = new DeconToolsPeakDetector();
}
