Package org.openscience.cdk.formula
Class MolecularFormulaRange
- java.lang.Object
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- org.openscience.cdk.formula.MolecularFormulaRange
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- All Implemented Interfaces:
Cloneable
public class MolecularFormulaRange extends Object implements Cloneable
Class defining a expanded molecular formula object. The Isotopes don't have a fix occurrence in the MolecularFormula but they have a range.With this class man can define a MolecularFormula which contains certain IIsotope with a maximum and minimum occurrence. Examples:
[C(1-5)H(4-10)]-
- Author:
- miguelrojasch
- Source code:
- main
- Belongs to CDK module:
- formula
- Keywords:
- molecular formula
- Created on:
- 2007-11-20
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Constructor Summary
Constructors Constructor Description MolecularFormulaRange()
Constructs an empty MolecularFormulaExpand.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description void
addIsotope(IIsotope isotope, int countMin, int countMax)
Adds an Isotope to this MolecularFormulaExpand in a number of maximum and minimum occurrences allowed.Object
clone()
Clones this MolecularFormulaExpand object and its content.boolean
contains(IIsotope isotope)
True, if the MolecularFormulaExpand contains the given IIsotope.int
getIsotopeCount()
Checks a set of Nodes for the number of different isotopes in the MolecularFormulaExpand.int
getIsotopeCountMax(IIsotope isotope)
Checks a set of Nodes for the maximal occurrence of the isotope in the MolecularFormulaExpand from a particular isotope.int
getIsotopeCountMin(IIsotope isotope)
Checks a set of Nodes for the minimal occurrence of the isotope in the MolecularFormulaExpand from a particular isotope.Iterable<IIsotope>
isotopes()
Returns an Iterator for looping over all isotopes in this MolecularFormulaExpand.void
removeAllIsotopes()
Removes all isotopes of this molecular formula.void
removeIsotope(IIsotope isotope)
Removes the given isotope from the MolecularFormulaExpand.
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Method Detail
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addIsotope
public void addIsotope(IIsotope isotope, int countMin, int countMax)
Adds an Isotope to this MolecularFormulaExpand in a number of maximum and minimum occurrences allowed.- Parameters:
isotope
- The isotope to be added to this MolecularFormulaExpandcountMax
- The maximal number of occurrences to addcountMin
- The minimal number of occurrences to add
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contains
public boolean contains(IIsotope isotope)
True, if the MolecularFormulaExpand contains the given IIsotope. The method looks for other isotopes which has the same symbol, natural abundance and exact mass.- Parameters:
isotope
- The IIsotope this MolecularFormula is searched for- Returns:
- True, if the MolecularFormula contains the given isotope object
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getIsotopeCountMax
public int getIsotopeCountMax(IIsotope isotope)
Checks a set of Nodes for the maximal occurrence of the isotope in the MolecularFormulaExpand from a particular isotope. It returns -1 if the Isotope does not exist.- Parameters:
isotope
- The IIsotope to look for- Returns:
- The occurrence of this isotope in this IMolecularFormula
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getIsotopeCountMin
public int getIsotopeCountMin(IIsotope isotope)
Checks a set of Nodes for the minimal occurrence of the isotope in the MolecularFormulaExpand from a particular isotope. It returns -1 if the Isotope does not exist.- Parameters:
isotope
- The IIsotope to look for- Returns:
- The occurrence of this isotope in this IMolecularFormula
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getIsotopeCount
public int getIsotopeCount()
Checks a set of Nodes for the number of different isotopes in the MolecularFormulaExpand.- Returns:
- The the number of different isotopes in this MolecularFormulaExpand
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isotopes
public Iterable<IIsotope> isotopes()
Returns an Iterator for looping over all isotopes in this MolecularFormulaExpand.- Returns:
- An Iterator with the isotopes in this MolecularFormulaExpand
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removeAllIsotopes
public void removeAllIsotopes()
Removes all isotopes of this molecular formula.
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removeIsotope
public void removeIsotope(IIsotope isotope)
Removes the given isotope from the MolecularFormulaExpand.- Parameters:
isotope
- The IIsotope to be removed
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clone
public Object clone() throws CloneNotSupportedException
Clones this MolecularFormulaExpand object and its content. I should integrate into ChemObject.- Overrides:
clone
in classObject
- Returns:
- The cloned object
- Throws:
CloneNotSupportedException
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