org.openscience.cdk.formula.rules

Class NitrogenRule

java.lang.Object

org.openscience.cdk.formula.rules.NitrogenRule

All Implemented Interfaces:

IRule

public class NitrogenRule
extends Object
implements IRule

This class validate if the rule of nitrogen is kept.

If a compound has an odd number of nitrogen atoms, then the molecular ion (the [M]+) will have an odd mass and the value for m/e will be odd.

If a compound has no nitrogen atom or an even number of nitrogen atoms, then the m/e value of [M]+ will be even.

Table 1: Parameters set by this rule.

Name	Default	Description
charge	0.0	The Nitrogen rule of MolecularFormula

Author:

miguelrojasch

Source code:

master

Belongs to CDK module:

formula

Created on:

2008-06-11

Constructor Summary

Constructors

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

Method Summary

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

Methods inherited from class java.lang.Object

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

Constructor Detail

NitrogenRule

public NitrogenRule()

Constructor for the NitrogenRule object.

Method Detail

setParameters

public void setParameters(Object[] params)
                   throws CDKException

Sets the parameters attribute of the NitrogenRule 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 NitrogenRule 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 nitrogen rule of this IMolecularFormula.

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