Package org.openscience.cdk.formula
Class IsotopePattern
- java.lang.Object
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- org.openscience.cdk.formula.IsotopePattern
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Constructor Summary
Constructors Constructor Description IsotopePattern()
Constructor of the IsotopePattern object.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description void
addIsotope(IsotopeContainer isoContainer)
Add an isotope object.Object
clone()
Clones this IsotopePattern object and its content.double
getCharge()
Get the charge in this pattern.IsotopeContainer
getIsotope(int position)
Returns the a isotopes given a specific position.List<IsotopeContainer>
getIsotopes()
Returns the all isotopes that form this isotope pattern.IsotopeContainer
getMonoIsotope()
Returns the mono-isotope peak that form this isotope pattern.int
getNumberOfIsotopes()
Returns the number of isotopes in this pattern.void
setCharge(double charge)
Set the charge in this pattern.void
setMonoIsotope(IsotopeContainer isoContainer)
Set the mono isotope object.
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Method Detail
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setMonoIsotope
public void setMonoIsotope(IsotopeContainer isoContainer)
Set the mono isotope object. Adds the isoContainer to the isotope pattern, if it is not already added.- Parameters:
isoContainer
- The IsotopeContainer object
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addIsotope
public void addIsotope(IsotopeContainer isoContainer)
Add an isotope object.- Parameters:
isoContainer
- The IsotopeContainer object
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getMonoIsotope
public IsotopeContainer getMonoIsotope()
Returns the mono-isotope peak that form this isotope pattern.- Returns:
- The IsotopeContainer acting as mono-isotope
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getIsotopes
public List<IsotopeContainer> getIsotopes()
Returns the all isotopes that form this isotope pattern.- Returns:
- The IsotopeContainer acting as mono-isotope
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getIsotope
public IsotopeContainer getIsotope(int position)
Returns the a isotopes given a specific position.- Parameters:
position
- position of the isotope to return- Returns:
- The isotope
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getNumberOfIsotopes
public int getNumberOfIsotopes()
Returns the number of isotopes in this pattern.- Returns:
- The number of isotopes
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setCharge
public void setCharge(double charge)
Set the charge in this pattern.- Parameters:
charge
- The charge value
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getCharge
public double getCharge()
Get the charge in this pattern.- Returns:
- The charge value
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clone
public Object clone() throws CloneNotSupportedException
Clones this IsotopePattern object and its content.- Overrides:
clone
in classObject
- Returns:
- The cloned object
- Throws:
CloneNotSupportedException
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