org.openscience.cdk.tools.manipulator

Class MolecularFormulaSetManipulator

java.lang.Object

org.openscience.cdk.tools.manipulator.MolecularFormulaSetManipulator

public class MolecularFormulaSetManipulator
extends Object

Class with convenience methods that provide methods to manipulate MolecularFormulaSet's. For example:

  IMolecularFormula molecularFormula = MolecularManipulatorSet.getMaxOccurrenceElements(molecularFormulaSet);
 

.

Author:

miguelrojasch

Source code:

master

Belongs to CDK module:

formula

Created on:

2007-11-20

Constructor Summary

Constructors

Constructor and Description
MolecularFormulaSetManipulator()

Method Summary

Methods

Modifier and Type	Method and Description
static boolean	contains(IMolecularFormulaSet formulaSet, IMolecularFormula formula) True, if the IMolecularFormulaSet contains the given IMolecularFormula but not as object.
static IMolecularFormula	getMaxOccurrenceElements(IMolecularFormulaSet mfSet) Extract from a set of MolecularFormula the maximum occurrence of each element found and put the element and occurrence in a new IMolecularFormula.
static IMolecularFormula	getMinOccurrenceElements(IMolecularFormulaSet mfSet) Extract from a set of MolecularFormula the minimal occurrence of each element found and put the element and occurrence in a new IMolecularFormula.
static IMolecularFormulaSet	remove(IMolecularFormulaSet formulaSet, IMolecularFormula formulaMin, IMolecularFormula formulaMax) Remove all those IMolecularFormula which are not fit theirs IElement occurrence into a limits.
static IMolecularFormulaSet	remove(IMolecularFormulaSet formulaSet, MolecularFormulaRange formulaRange) Remove all those IMolecularFormula which are not fit theirs IElement occurrence into a limits.

Methods inherited from class java.lang.Object

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

Constructor Detail

MolecularFormulaSetManipulator

public MolecularFormulaSetManipulator()

Method Detail

getMaxOccurrenceElements

public static IMolecularFormula getMaxOccurrenceElements(IMolecularFormulaSet mfSet)

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

Parameters:

mfSet - The set of molecularFormules to inspect

Returns:

A IMolecularFormula containing the maximum occurrence of the elements

See Also:

getMinOccurrenceElements(IMolecularFormulaSet)

getMinOccurrenceElements

public static IMolecularFormula getMinOccurrenceElements(IMolecularFormulaSet mfSet)

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

Parameters:

mfSet - The set of molecularFormules to inspect

Returns:

A IMolecularFormula containing the minimal occurrence of the elements

See Also:

getMaxOccurrenceElements(IMolecularFormulaSet)

remove

public static IMolecularFormulaSet remove(IMolecularFormulaSet formulaSet,
                          IMolecularFormula formulaMin,
                          IMolecularFormula formulaMax)

Remove all those IMolecularFormula which are not fit theirs IElement occurrence into a limits. The limits are given from formulaMax and formulaMin. In the minimal IMolecularFormula must contain all those IElement found in the minimal IMolecularFormula.

Parameters:

formulaSet - IMolecularFormulaSet to look for

formulaMax - A IMolecularFormula which contains the maximal representation of the Elements

formulaMin - A IMolecularFormula which contains the minimal representation of the Elements

Returns:

A IMolecularFormulaSet with only the IMolecularFormula which the IElements are into the correct occurrence

contains

public static boolean contains(IMolecularFormulaSet formulaSet,
               IMolecularFormula formula)

True, if the IMolecularFormulaSet contains the given IMolecularFormula but not as object. It compare according contains the same number and type of Isotopes. It is not based on compare objects.

Parameters:

formulaSet - The IMolecularFormulaSet

formula - The IMolecularFormula this IMolecularFormulaSet is searched for

Returns:

True, if the IMolecularFormulaSet contains the given formula

See Also:

IMolecularFormulaSet.contains(IMolecularFormula)

remove

public static IMolecularFormulaSet remove(IMolecularFormulaSet formulaSet,
                          MolecularFormulaRange formulaRange)

Remove all those IMolecularFormula which are not fit theirs IElement occurrence into a limits. The limits are given from formulaMax and formulaMin. In the minimal IMolecularFormula must contain all those IElement found in the minimal IMolecularFormula.

Parameters:

formulaSet - IMolecularFormulaSet to look for

formulaRange - A IMolecularFormulaRange which contains the range representation of the IIsotope