public MercuryDistributionCreator()
{
avergineFormulaCreator = new DeconToolsV2.HornTransform.clsAveragine();
hornParameters = new DeconToolsV2.HornTransform.clsHornTransformParameters();
decon2LSMercuryDistribution = new DeconToolsV2.clsMercuryIsotopeDistribution();
peakDetector = new DeconToolsPeakDetector();
}
public void CreateDistribution(MolecularFormula molecularFormula)
{
Check.Require(molecularFormula != null, "Molecular formula has not been defined.");
this.molecularFormula = molecularFormula;
this.data = new XYData(); //clears any old data
this.elementTable = molecularFormula.ToElementTable();
this.decon2LSMercuryDistribution = new DeconToolsV2.clsMercuryIsotopeDistribution();
this.decon2LSMercuryDistribution.Resolution = this.resolution;
this.decon2LSMercuryDistribution.ChargeState = (short)this.chargeState;
System.Drawing.PointF[] drawingpoints = this.decon2LSMercuryDistribution.CalculateDistribution(this.elementTable);
this.data = XYData.ConvertDrawingPoints(drawingpoints);
}
