org.openscience.cdk.tools.manipulator

Class MolecularFormulaRangeManipulator

java.lang.Object

org.openscience.cdk.tools.manipulator.MolecularFormulaRangeManipulator

public class MolecularFormulaRangeManipulator
extends Object

Class with convenience methods that provide methods to manipulate MolecularFormulaRange's.

Author:

miguelrojasch

Source code:

master

Belongs to CDK module:

formula

Created on:

2007-11-20

Constructor Summary

Constructors

Constructor and Description
MolecularFormulaRangeManipulator()

Method Summary

Methods

Modifier and Type	Method and Description
static IMolecularFormula	getMaximalFormula(MolecularFormulaRange mfRange, IChemObjectBuilder builder) Returns the maximal occurrence of the IIsotope into IMolecularFormula from this MolelecularFormulaRange.
static IMolecularFormula	getMinimalFormula(MolecularFormulaRange mfRange, IChemObjectBuilder builder) Returns the minimal occurrence of the IIsotope into IMolecularFormula from this MolelecularFormulaRange.
static MolecularFormulaRange	getRange(IMolecularFormulaSet mfSet) Extract from a set of MolecularFormula the range of each each element found and put the element and occurrence in a new MolecularFormulaRange.

Methods inherited from class java.lang.Object

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

Constructor Detail

MolecularFormulaRangeManipulator

public MolecularFormulaRangeManipulator()

Method Detail

getRange

public static MolecularFormulaRange getRange(IMolecularFormulaSet mfSet)

Extract from a set of MolecularFormula the range of each each element found and put the element and occurrence in a new MolecularFormulaRange.

Parameters:

mfSet - The set of molecularFormules to inspect

Returns:

A MolecularFormulaRange containing range occurrence of the elements

getMaximalFormula

public static IMolecularFormula getMaximalFormula(MolecularFormulaRange mfRange,
                                  IChemObjectBuilder builder)

Returns the maximal occurrence of the IIsotope into IMolecularFormula from this MolelecularFormulaRange.

Parameters:

mfRange - The MolecularFormulaRange to analyze

Returns:

A IMolecularFormula containing the maximal occurrence of each isotope

getMinimalFormula

public static IMolecularFormula getMinimalFormula(MolecularFormulaRange mfRange,
                                  IChemObjectBuilder builder)

Returns the minimal occurrence of the IIsotope into IMolecularFormula from this MolelecularFormulaRange.

Parameters:

mfRange - The MolecularFormulaRange to analyze

Returns:

A IMolecularFormula containing the minimal occurrence of each isotope