Package org.openscience.cdk.formula
Class IsotopePattern
java.lang.Object
org.openscience.cdk.formula.IsotopePattern
This class defines the properties of a deisotoped
pattern distribution. A isotope pattern is a set of
compounds with different set of isotopes.
- Author:
- Miguel Rojas Cherto
- Source code:
- main
- Belongs to CDK module:
- formula
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionvoid
addIsotope
(IsotopeContainer isoContainer) Add an isotope object.clone()
Clones this IsotopePattern object and its content.double
Get the charge in this pattern.getIsotope
(int position) Returns the a isotopes given a specific position.Returns the all isotopes that form this isotope pattern.Returns the mono-isotope peak that form this isotope pattern.int
Returns the number of isotopes in this pattern.void
setCharge
(double charge) Set the charge in this pattern.void
setMonoIsotope
(IsotopeContainer isoContainer) Set the mono isotope object.
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Constructor Details
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IsotopePattern
public IsotopePattern()Constructor of the IsotopePattern object.
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Method Details
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setMonoIsotope
Set the mono isotope object. Adds the isoContainer to the isotope pattern, if it is not already added.- Parameters:
isoContainer
- The IsotopeContainer object
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addIsotope
Add an isotope object.- Parameters:
isoContainer
- The IsotopeContainer object
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getMonoIsotope
Returns the mono-isotope peak that form this isotope pattern.- Returns:
- The IsotopeContainer acting as mono-isotope
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getIsotopes
Returns the all isotopes that form this isotope pattern.- Returns:
- The IsotopeContainer acting as mono-isotope
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getIsotope
Returns the a isotopes given a specific position.- Parameters:
position
- position of the isotope to return- Returns:
- The isotope
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getNumberOfIsotopes
public int getNumberOfIsotopes()Returns the number of isotopes in this pattern.- Returns:
- The number of isotopes
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setCharge
public void setCharge(double charge) Set the charge in this pattern.- Parameters:
charge
- The charge value
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getCharge
public double getCharge()Get the charge in this pattern.- Returns:
- The charge value
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clone
Clones this IsotopePattern object and its content.- Overrides:
clone
in classObject
- Returns:
- The cloned object
- Throws:
CloneNotSupportedException
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