com.compomics.util.general
Class IsotopicDistribution

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

public class IsotopicDistribution
extends java.lang.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 Summary
IsotopicDistribution(int lC, int lN, int lH, int lO, int lS)
          This will calculate the isotopic distribution pattern for the given elements.
IsotopicDistribution(MolecularFormula lFormula)
          Constructor
IsotopicDistribution(MolecularFormula lFormula, int lDaltonDifference)
          Constructor
 
Method Summary
 void calculate()
          This method will do the calculations
 java.lang.Double[] getPercMax()
          Getter for result of the isotopic distributions calculation.
 java.lang.Double[] getPercTot()
          Getter for result of the isotopic distributions calculation.
 void setLabelDifference(int lLabelDifference)
          This method set the label dalton difference
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Constructor Detail

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 Detail

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 java.lang.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 java.lang.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


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