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); }