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java.lang.Objectcom.compomics.util.general.IsotopicDistribution
public class IsotopicDistribution
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 | |
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IsotopicDistribution(int lC,
int lN,
int lH,
int lO,
int lS)
This will calculate the isotopic distribution pattern for the given elements. |
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IsotopicDistribution(MolecularFormula lFormula)
Constructor |
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IsotopicDistribution(MolecularFormula lFormula,
int lDaltonDifference)
Constructor |
Method Summary | |
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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 |
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clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
Constructor Detail |
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public IsotopicDistribution(MolecularFormula lFormula)
lFormula
- MolecularFormulapublic IsotopicDistribution(MolecularFormula lFormula, int lDaltonDifference)
lFormula
- MolecularFormulalDaltonDifference
- The label dalton differencepublic IsotopicDistribution(int lC, int lN, int lH, int lO, int lS)
lC
- Number of C atomslN
- Number of N atomslH
- Number of H atomslO
- Number of O atomslS
- Number of S atomsMethod Detail |
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public void setLabelDifference(int lLabelDifference)
lLabelDifference
- The label dalton differencepublic void calculate()
public java.lang.Double[] getPercMax()
public java.lang.Double[] getPercTot()
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