Package 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
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Constructor Summary
Constructors Constructor 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)
ConstructorIsotopicDistribution(MolecularFormula lFormula, int lDaltonDifference)
Constructor -
Method Summary
Modifier and Type Method Description void
calculate()
This method will do the calculationsDouble[]
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
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Constructor Details
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IsotopicDistribution
Constructor- Parameters:
lFormula
- MolecularFormula
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IsotopicDistribution
Constructor- Parameters:
lFormula
- MolecularFormulalDaltonDifference
- The label dalton difference
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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 atomslN
- Number of N atomslH
- Number of H atomslO
- Number of O atomslS
- Number of S atoms
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Method Details
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setLabelDifference
public void setLabelDifference(int lLabelDifference)This method set the label dalton difference- Parameters:
lLabelDifference
- The label dalton difference
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calculate
public void calculate()This method will do the calculations -
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
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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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