Package org.openscience.cdk.formula
Class IsotopeContainer
java.lang.Object
org.openscience.cdk.formula.IsotopeContainer
This class defines a isotope container. It contains in principle a
IMolecularFormula, a mass and intensity/abundance value.
- Author:
- Miguel Rojas Cherto
- Source code:
- main
- Belongs to CDK module:
- formula
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Constructor Summary
ConstructorsConstructorDescriptionConstructor of the IsotopeContainer object.IsotopeContainer
(double mass, double intensity) Constructor of the IsotopeContainer object setting a mass and intensity value.IsotopeContainer
(IsotopeContainer container) IsotopeContainer
(IMolecularFormula formula, double intensity) Constructor of the IsotopeContainer object setting a IMolecularFormula object and intensity value. -
Method Summary
Modifier and TypeMethodDescriptionvoid
addFormula
(IMolecularFormula formula) Add a formula to this isotope container.clone()
Clones this IsotopeContainer object and its content.Get the IMolecularFormula object of this container.Access the formulas of this isotope container.double
Get the intensity value of this container.double
getMass()
Get the mass value of this container.void
setFormula
(IMolecularFormula formula) Set IMolecularFormula object of this container.void
setIntensity
(double intensity) Set the intensity value of this container.void
setMass
(double mass) Set the mass value of this container.toString()
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Constructor Details
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IsotopeContainer
public IsotopeContainer()Constructor of the IsotopeContainer object. -
IsotopeContainer
Constructor of the IsotopeContainer object setting a IMolecularFormula object and intensity value.- Parameters:
formula
- The formula of this containerintensity
- The intensity of this container
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IsotopeContainer
public IsotopeContainer(double mass, double intensity) Constructor of the IsotopeContainer object setting a mass and intensity value.- Parameters:
mass
- The mass of this containerintensity
- The intensity of this container
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IsotopeContainer
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Method Details
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setFormula
Set IMolecularFormula object of this container.- Parameters:
formula
- The IMolecularFormula of the this container
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addFormula
Add a formula to this isotope container.- Parameters:
formula
- the new formula
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setMass
public void setMass(double mass) Set the mass value of this container.- Parameters:
mass
- The mass of the this container
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setIntensity
public void setIntensity(double intensity) Set the intensity value of this container.- Parameters:
intensity
- The intensity of the this container
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getFormula
Get the IMolecularFormula object of this container.- Returns:
- The IMolecularformula of the this container
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getFormulas
Access the formulas of this isotope container.- Returns:
- the formulas
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getMass
public double getMass()Get the mass value of this container.- Returns:
- The mass of the this container
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getIntensity
public double getIntensity()Get the intensity value of this container.- Returns:
- The intensity of the this container
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clone
Clones this IsotopeContainer object and its content.- Overrides:
clone
in classObject
- Returns:
- The cloned object
- Throws:
CloneNotSupportedException
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toString
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