org.openscience.cdk.formula.rules

Class IsotopePatternRule

java.lang.Object

org.openscience.cdk.formula.rules.IsotopePatternRule

All Implemented Interfaces:

IRule

public class IsotopePatternRule
extends Object
implements IRule

This class validate if the Isotope Pattern from a given IMolecularFormula correspond with other to compare.

Table 1: Parameters set by this rule.

Name	Default	Description
isotopePattern	List <Double[]>	The Isotope Pattern to compare

Author:

Miguel Rojas Cherto

Source code:

master

Belongs to CDK module:

formula

Created on:

2007-11-20

Constructor Summary

Constructors

Constructor and Description
IsotopePatternRule() Constructor for the IsotopePatternRule object.

Method Summary

Modifier and Type	Method and Description
Object[]	getParameters() Gets the parameters attribute of the IsotopePatternRule object.
void	setParameters(Object[] params) Sets the parameters attribute of the IsotopePatternRule object.
double	validate(IMolecularFormula formula) Validate the isotope pattern of this IMolecularFormula.

Methods inherited from class java.lang.Object

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

Constructor Detail

IsotopePatternRule

public IsotopePatternRule()

Constructor for the IsotopePatternRule object.

Method Detail

setParameters

public void setParameters(Object[] params)
                   throws CDKException

Sets the parameters attribute of the IsotopePatternRule object.

Specified by:

setParameters in interface IRule

Parameters:

params - The new parameters value

Throws:

CDKException - Description of the Exception

See Also:

getParameters()

getParameters

public Object[] getParameters()

Gets the parameters attribute of the IsotopePatternRule object.

Specified by:

getParameters in interface IRule

Returns:

The parameters value

See Also:

setParameters(java.lang.Object[])

validate

public double validate(IMolecularFormula formula)
                throws CDKException

Validate the isotope pattern of this IMolecularFormula. Important, first you have to add with the setParameters(Object[]) a IMolecularFormulaSet which represents the isotope pattern to compare.

Specified by:

validate in interface IRule

Parameters:

formula - Parameter is the IMolecularFormula

Returns:

A double value meaning 1.0 True, 0.0 False

Throws:

CDKException - if an error occurs during the validation. See documentation for individual rules