com.compomics.util.general

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 Summary

Constructors

Constructor and Description
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

Methods

Modifier and Type	Method and Description
void	calculate() This method will do the calculations
Double[]	getPercMax() Getter for result of the isotopic distributions calculation.
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 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