public class IsotopicDistribution extends Object
Constructor and Description |
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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
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Modifier and Type | Method and Description |
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void |
calculate()
This method will do the calculations
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Double[] |
getPercMax()
Getter for result of the isotopic distributions calculation.
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Double[] |
getPercTot()
Getter for result of the isotopic distributions calculation.
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void |
setLabelDifference(int lLabelDifference)
This method set the label dalton difference
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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 atomspublic void setLabelDifference(int lLabelDifference)
lLabelDifference
- The label dalton differencepublic void calculate()
public Double[] getPercMax()
public Double[] getPercTot()
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