org.openscience.cdk.formula

Class MolecularFormulaRange

java.lang.Object

org.openscience.cdk.formula.MolecularFormulaRange

All Implemented Interfaces:

Cloneable

public class MolecularFormulaRange
extends Object
implements Cloneable

Class defining a expanded molecular formula object. The Isotopes don't have a fix occurrence in the MolecularFormula but they have a range.

With this class man can define a MolecularFormula which contains certain IIsotope with a maximum and minimum occurrence. Examples:

• [C(1-5)H(4-10)]-

Author:

miguelrojasch

Source code:

master

Belongs to CDK module:

formula

Keywords:

molecular formula

Created on:

2007-11-20

Constructor Summary

Constructors

Constructor and Description
MolecularFormulaRange() Constructs an empty MolecularFormulaExpand.

Method Summary

Methods

Modifier and Type	Method and Description
void	addIsotope(IIsotope isotope, int countMin, int countMax) Adds an Isotope to this MolecularFormulaExpand in a number of maximum and minimum occurrences allowed.
Object	clone() Clones this MolecularFormulaExpand object and its content.
boolean	contains(IIsotope isotope) True, if the MolecularFormulaExpand contains the given IIsotope.
int	getIsotopeCount() Checks a set of Nodes for the number of different isotopes in the MolecularFormulaExpand.
int	getIsotopeCountMax(IIsotope isotope) Checks a set of Nodes for the maximal occurrence of the isotope in the MolecularFormulaExpand from a particular isotope.
int	getIsotopeCountMin(IIsotope isotope) Checks a set of Nodes for the minimal occurrence of the isotope in the MolecularFormulaExpand from a particular isotope.
Iterable<IIsotope>	isotopes() Returns an Iterator for looping over all isotopes in this MolecularFormulaExpand.
void	removeAllIsotopes() Removes all isotopes of this molecular formula.
void	removeIsotope(IIsotope isotope) Removes the given isotope from the MolecularFormulaExpand.

Methods inherited from class java.lang.Object

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

Constructor Detail

MolecularFormulaRange

public MolecularFormulaRange()

Constructs an empty MolecularFormulaExpand.

Method Detail

addIsotope

public void addIsotope(IIsotope isotope,
              int countMin,
              int countMax)

Adds an Isotope to this MolecularFormulaExpand in a number of maximum and minimum occurrences allowed.

Parameters:

isotope - The isotope to be added to this MolecularFormulaExpand

countMax - The maximal number of occurrences to add

countMin - The minimal number of occurrences to add

contains

public boolean contains(IIsotope isotope)

True, if the MolecularFormulaExpand contains the given IIsotope. The method looks for other isotopes which has the same symbol, natural abundance and exact mass.

Parameters:

isotope - The IIsotope this MolecularFormula is searched for

Returns:

True, if the MolecularFormula contains the given isotope object

getIsotopeCountMax

public int getIsotopeCountMax(IIsotope isotope)

Checks a set of Nodes for the maximal occurrence of the isotope in the MolecularFormulaExpand from a particular isotope. It returns -1 if the Isotope does not exist.

Parameters:

isotope - The IIsotope to look for

Returns:

The occurrence of this isotope in this IMolecularFormula

getIsotopeCountMin

public int getIsotopeCountMin(IIsotope isotope)

Checks a set of Nodes for the minimal occurrence of the isotope in the MolecularFormulaExpand from a particular isotope. It returns -1 if the Isotope does not exist.

Parameters:

isotope - The IIsotope to look for

Returns:

The occurrence of this isotope in this IMolecularFormula

getIsotopeCount

public int getIsotopeCount()

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

Returns:

The the number of different isotopes in this MolecularFormulaExpand

isotopes

public Iterable<IIsotope> isotopes()

Returns an Iterator for looping over all isotopes in this MolecularFormulaExpand.

Returns:

An Iterator with the isotopes in this MolecularFormulaExpand

removeAllIsotopes

public void removeAllIsotopes()

Removes all isotopes of this molecular formula.

removeIsotope

public void removeIsotope(IIsotope isotope)

Removes the given isotope from the MolecularFormulaExpand.

Parameters:

isotope - The IIsotope to be removed

clone

public Object clone()
             throws CloneNotSupportedException

Clones this MolecularFormulaExpand object and its content. I should integrate into ChemObject.

Overrides:

clone in class Object

Returns:

The cloned object

Throws:

CloneNotSupportedException