org.openscience.cdk.formula

Class IsotopeContainer

java.lang.Object

org.openscience.cdk.formula.IsotopeContainer

public class IsotopeContainer
extends Object

This class defines a isotope container. It contains in principle a IMolecularFormula, a mass and intensity/abundance value.

Author:

Miguel Rojas Cherto

Source code:

master

Belongs to CDK module:

formula

Constructor Summary

Constructors

Constructor and Description
IsotopeContainer() Constructor of the IsotopeContainer object.
IsotopeContainer(double mass, double intensity) Constructor of the IsotopeContainer object setting a mass and intensity value.
IsotopeContainer(IMolecularFormula formula, double intensity) Constructor of the IsotopeContainer object setting a IMolecularFormula object and intensity value.
IsotopeContainer(IsotopeContainer container)

Method Summary

Modifier and Type	Method and Description
void	addFormula(IMolecularFormula formula) Add a formula to this isotope container.
Object	clone() Clones this IsotopeContainer object and its content.
IMolecularFormula	getFormula() Get the IMolecularFormula object of this container.
List<IMolecularFormula>	getFormulas() Access the formulas of this isotope container.
double	getIntensity() 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.
String	toString()

Methods inherited from class java.lang.Object

equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

Constructor Detail

IsotopeContainer

public IsotopeContainer()

Constructor of the IsotopeContainer object.

IsotopeContainer

public IsotopeContainer(IMolecularFormula formula,
                        double intensity)

Constructor of the IsotopeContainer object setting a IMolecularFormula object and intensity value.

Parameters:

formula - The formula of this container

intensity - The intensity of this container

IsotopeContainer

public IsotopeContainer(double mass,
                        double intensity)

Constructor of the IsotopeContainer object setting a mass and intensity value.

Parameters:

mass - The mass of this container

intensity - The intensity of this container

IsotopeContainer

public IsotopeContainer(IsotopeContainer container)

Method Detail

setFormula

public void setFormula(IMolecularFormula formula)

Set IMolecularFormula object of this container.

Parameters:

formula - The IMolecularFormula of the this container

addFormula

public void addFormula(IMolecularFormula formula)

Add a formula to this isotope container.

Parameters:

formula - the new formula

setMass

public void setMass(double mass)

Set the mass value of this container.

Parameters:

mass - The mass of the this container

setIntensity

public void setIntensity(double intensity)

Set the intensity value of this container.

Parameters:

intensity - The intensity of the this container

getFormula

public IMolecularFormula getFormula()

Get the IMolecularFormula object of this container.

Returns:

The IMolecularformula of the this container

getFormulas

public List<IMolecularFormula> getFormulas()

Access the formulas of this isotope container.

Returns:

the formulas

getMass

public double getMass()

Get the mass value of this container.

Returns:

The mass of the this container

getIntensity

public double getIntensity()

Get the intensity value of this container.

Returns:

The intensity of the this container

clone

public Object clone()
             throws CloneNotSupportedException

Clones this IsotopeContainer object and its content.

Overrides:

clone in class Object

Returns:

The cloned object

Throws:

CloneNotSupportedException

toString

public String toString()

Overrides:

toString in class Object