Class IsotopicDistribution

java.lang.Object
com.compomics.util.general.IsotopicDistribution

public class IsotopicDistribution
extends Object
This class calculates the isotopic distribution based on a molecular formula. Created by IntelliJ IDEA. User: Niklaas Date: 11-Aug-2010 Time: 09:13:06
  • Constructor Details

    • IsotopicDistribution

      public IsotopicDistribution​(MolecularFormula lFormula)
      Constructor
      Parameters:
      lFormula - MolecularFormula
    • IsotopicDistribution

      public IsotopicDistribution​(MolecularFormula lFormula, int lDaltonDifference)
      Constructor
      Parameters:
      lFormula - MolecularFormula
      lDaltonDifference - The label dalton difference
    • IsotopicDistribution

      public IsotopicDistribution​(int lC, int lN, int lH, int lO, int lS)
      This will calculate the isotopic distribution pattern for the given elements. Labeled atoms (13C, Deut, 15N) must not be given since these are always limited to one peak (100% occurrence) and do not contribute to the distribution pattern
      Parameters:
      lC - Number of C atoms
      lN - Number of N atoms
      lH - Number of H atoms
      lO - Number of O atoms
      lS - Number of S atoms
  • Method Details

    • setLabelDifference

      public void setLabelDifference​(int lLabelDifference)
      This method set the label dalton difference
      Parameters:
      lLabelDifference - The label dalton difference
    • calculate

      public void calculate()
      This method will do the calculations
    • getPercMax

      public Double[] getPercMax()
      Getter for result of the isotopic distributions calculation. Percentage of the contribution compared to the maximum.
      Returns:
      Array of doubles with %, location in array corresponds with the number of the peak
    • getPercTot

      public Double[] getPercTot()
      Getter for result of the isotopic distributions calculation. Percentage of the total contribution.
      Returns:
      Array of doubles with %, location in array corresponds with the number of the peak