org.openscience.cdk.formula

Class IsotopePattern

java.lang.Object

org.openscience.cdk.formula.IsotopePattern

public class IsotopePattern
extends Object

This class defines the properties of a deisotoped pattern distribution. A isotope pattern is a set of compounds with different set of isotopes.

Author:

Miguel Rojas Cherto

Source code:

master

Belongs to CDK module:

formula

Constructor Summary

Constructors

Constructor and Description
IsotopePattern() Constructor of the IsotopePattern object.

Method Summary

Modifier and Type	Method and 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.

Methods inherited from class java.lang.Object

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

Constructor Detail

IsotopePattern

public IsotopePattern()

Constructor of the IsotopePattern object.

Method Detail

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

addIsotope

public void addIsotope(IsotopeContainer isoContainer)

Add an isotope object.

Parameters:

isoContainer - The IsotopeContainer object

getMonoIsotope

public IsotopeContainer getMonoIsotope()

Returns the mono-isotope peak that form this isotope pattern.

Returns:

The IsotopeContainer acting as mono-isotope

getIsotopes

public List<IsotopeContainer> getIsotopes()

Returns the all isotopes that form this isotope pattern.

Returns:

The IsotopeContainer acting as mono-isotope

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

getNumberOfIsotopes

public int getNumberOfIsotopes()

Returns the number of isotopes in this pattern.

Returns:

The number of isotopes

setCharge

public void setCharge(double charge)

Set the charge in this pattern.

Parameters:

charge - The charge value

getCharge

public double getCharge()

Get the charge in this pattern.

Returns:

The charge value

clone

public Object clone()
             throws CloneNotSupportedException

Clones this IsotopePattern object and its content.

Overrides:

clone in class Object

Returns:

The cloned object

Throws:

CloneNotSupportedException