Package org.openscience.cdk.formula

Class IsotopePattern

java.lang.Object
org.openscience.cdk.formula.IsotopePattern
public class IsotopePattern extends Object
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

  • Constructor Details

    • IsotopePattern

      public IsotopePattern()
      Constructor of the IsotopePattern object.

  • Method Details

    • setMonoIsotope

      public void setMonoIsotope(IsotopeContainer isoContainer)
      Set the mono isotope object. Adds the isoContainer to the isotope pattern, if it is not already added.
      Parameters:
      isoContainer - The IsotopeContainer object

    • addIsotope

      public void addIsotope(IsotopeContainer isoContainer)
      Add an isotope object.
      Parameters:
      isoContainer - The IsotopeContainer object

    • getMonoIsotope

      public IsotopeContainer getMonoIsotope()
      Returns the mono-isotope peak that form this isotope pattern.
      Returns:
      The IsotopeContainer acting as mono-isotope

    • getIsotopes

      public List<IsotopeContainer> getIsotopes()
      Returns the all isotopes that form this isotope pattern.
      Returns:
      The IsotopeContainer acting as mono-isotope

    • getIsotope

      public IsotopeContainer getIsotope(int position)
      Returns the a isotopes given a specific position.
      Parameters:
      position - position of the isotope to return
      Returns:
      The isotope

    • getNumberOfIsotopes

      public int getNumberOfIsotopes()
      Returns the number of isotopes in this pattern.
      Returns:
      The number of isotopes

    • setCharge

      public void setCharge(double charge)
      Set the charge in this pattern.
      Parameters:
      charge - The charge value

    • getCharge

      public double getCharge()
      Get the charge in this pattern.
      Returns:
      The charge value

    • clone

      public Object clone() throws CloneNotSupportedException
      Clones this IsotopePattern object and its content.
      Overrides:
      clone in class Object
      Returns:
      The cloned object
      Throws:
      CloneNotSupportedException