CSMSL.Chemistry.IsotopicDistribution.CalculateDistribuition C# (CSharp) Method

        public MZSpectrum CalculateDistribuition(ChemicalFormula formula, int topNPeaks = int.MaxValue, Normalization normalization = Normalization.Sum)
        {
            double monoisotopicMass = formula.MonoisotopicMass;
            SetResolution(monoisotopicMass);

            List<List<Composition>> elementalComposition = new List<List<Composition>>();

            // Get all the unique elements of the formula
            foreach (Element element in formula.GetElements())
            {
                int count = formula.Count(element);
                List<Composition> isotopeComposition = new List<Composition>();
                foreach (Isotope isotope in element.Isotopes.Values.OrderBy(iso => iso.AtomicMass))
                {
                    double probability = isotope.RelativeAbundance;
                    if (probability <= 0)
                        continue;

                    Composition c = new Composition
                    {
                        Atoms = count,
                        MolecularWeight = isotope.AtomicMass,
                        Power = isotope.AtomicMass,
                        Probability = isotope.RelativeAbundance
                    };

                    isotopeComposition.Add(c);
                }
                elementalComposition.Add(isotopeComposition);
            }

            foreach (List<Composition> compositions in elementalComposition)
            {
                double sumProb = compositions.Sum(t => t.Probability);
                foreach (Composition composition in compositions)
                {
                    composition.Probability /= sumProb;
                    composition.LogProbability = Math.Log(composition.Probability);
                    composition.Power = Math.Floor(composition.MolecularWeight/_mwResolution + 0.5);
                }
            }

            return CalculateFineGrain(elementalComposition, normalization);
        }

        public double[,] GetIsotopicDistribution(double resolution = 0.01, int numberOfIsotopes = int.MaxValue)
        {
            IsotopicDistribution id = new IsotopicDistribution(resolution);
            var spectrum            = id.CalculateDistribuition(this, numberOfIsotopes, IsotopicDistribution.Normalization.BasePeak);

            return(spectrum.ToArray());
        }