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C# ChemicalFormula.Count方法代码示例

本文整理汇总了C#中ChemicalFormula.Count方法的典型用法代码示例。如果您正苦于以下问题:C# ChemicalFormula.Count方法的具体用法?C# ChemicalFormula.Count怎么用?C# ChemicalFormula.Count使用的例子?那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在ChemicalFormula的用法示例。


在下文中一共展示了ChemicalFormula.Count方法的1个代码示例,这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞,您的评价将有助于系统推荐出更棒的C#代码示例。

示例1: CalculateDistribuition

        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);
        }
开发者ID:dbaileychess,项目名称:CSMSL,代码行数:44,代码来源:IsotopicDistribution.cs


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