org.openscience.cdk.interfaces

Interface IAdductFormula

All Superinterfaces:

Cloneable, ICDKObject, IMolecularFormulaSet

All Known Implementing Classes:

AdductFormula, AdductFormula, DebugAdductFormula

public interface IAdductFormula
extends IMolecularFormulaSet

Class defining an adduct object in a MolecularFormula. It maintains a list of list IMolecularFormula.

Examples:

• [C2H4O2+Na]+

Author:

miguelrojasch

Source code:

master

Belongs to CDK module:

interfaces

Keywords:

molecular formula

Created on:

2007-11-20

Method Summary

Modifier and Type	Method and Description
Object	clone() Clones this IAdductFormula object and its content.
boolean	contains(IIsotope isotope) True, if the AdductFormula contains the given IIsotope object.
Integer	getCharge() Returns the partial charge of this Adduct.
int	getIsotopeCount() Checks a set of Nodes for the number of different isotopes in the adduct formula.
int	getIsotopeCount(IIsotope isotope) Checks a set of Nodes for the occurrence of the isotope in the adduct formula from a particular isotope.
Iterable<IIsotope>	isotopes() Returns an Iterator for looping over all isotopes in this adduct formula.
void	setCharge(Integer charge) Sets the partial charge of this adduct formula.

Methods inherited from interface org.openscience.cdk.interfaces.IMolecularFormulaSet

add, addMolecularFormula, contains, getMolecularFormula, molecularFormulas, removeAllMolecularFormulas, removeMolecularFormula, removeMolecularFormula, size

Methods inherited from interface org.openscience.cdk.interfaces.ICDKObject

getBuilder

Method Detail

getIsotopeCount

int getIsotopeCount(IIsotope isotope)

Checks a set of Nodes for the occurrence of the isotope in the adduct formula from a particular isotope. It returns 0 if the does not exist.

Parameters:

isotope - The IIsotope to look for

Returns:

The occurrence of this isotope in this adduct

See Also:

getIsotopeCount()

getIsotopeCount

int getIsotopeCount()

Checks a set of Nodes for the number of different isotopes in the adduct formula.

Returns:

The the number of different isotopes in this adduct formula

See Also:

getIsotopeCount(IIsotope)

isotopes

Iterable<IIsotope> isotopes()

Returns an Iterator for looping over all isotopes in this adduct formula.

Returns:

An Iterator with the isotopes in this adduct formula

getCharge

Integer getCharge()

Returns the partial charge of this Adduct. If the charge has not been set the return value is Double.NaN.

Returns:

the charge of this Adduct

See Also:

setCharge(java.lang.Integer)

contains

boolean contains(IIsotope isotope)

True, if the AdductFormula contains the given IIsotope object.

Parameters:

isotope - The IIsotope this AdductFormula is searched for

Returns:

True, if the AdductFormula contains the given isotope object

setCharge

void setCharge(Integer charge)

Sets the partial charge of this adduct formula.

Parameters:

charge - The partial charge

See Also:

getCharge()

clone

Object clone()
      throws CloneNotSupportedException

Clones this IAdductFormula object and its content.

Specified by:

clone in interface IMolecularFormulaSet

Returns:

The cloned object

Throws:

CloneNotSupportedException