Class 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:
    main
    Belongs to CDK module:
    formula
    Created on:
    2007-11-20
    • 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