Package org.openscience.cdk.formula

Class IsotopeContainer

java.lang.Object
org.openscience.cdk.formula.IsotopeContainer
public class IsotopeContainer extends Object
This class defines a isotope container. It contains in principle a IMolecularFormula, a mass and intensity/abundance value.
Author:
Miguel Rojas Cherto
Source code:
main
Belongs to CDK module:
formula

  • Constructor Details

    • IsotopeContainer

      public IsotopeContainer()
      Constructor of the IsotopeContainer object.

    • IsotopeContainer

      public IsotopeContainer(IMolecularFormula formula, double intensity)
      Constructor of the IsotopeContainer object setting a IMolecularFormula object and intensity value.
      Parameters:
      formula - The formula of this container
      intensity - The intensity of this container

    • IsotopeContainer

      public IsotopeContainer(double mass, double intensity)
      Constructor of the IsotopeContainer object setting a mass and intensity value.
      Parameters:
      mass - The mass of this container
      intensity - The intensity of this container

    • IsotopeContainer

      public IsotopeContainer(IsotopeContainer container)

  • Method Details

    • setFormula

      public void setFormula(IMolecularFormula formula)
      Set IMolecularFormula object of this container.
      Parameters:
      formula - The IMolecularFormula of the this container

    • addFormula

      public void addFormula(IMolecularFormula formula)
      Add a formula to this isotope container.
      Parameters:
      formula - the new formula

    • setMass

      public void setMass(double mass)
      Set the mass value of this container.
      Parameters:
      mass - The mass of the this container

    • setIntensity

      public void setIntensity(double intensity)
      Set the intensity value of this container.
      Parameters:
      intensity - The intensity of the this container

    • getFormula

      public IMolecularFormula getFormula()
      Get the IMolecularFormula object of this container.
      Returns:
      The IMolecularformula of the this container

    • getFormulas

      public List<IMolecularFormula> getFormulas()
      Access the formulas of this isotope container.
      Returns:
      the formulas

    • getMass

      public double getMass()
      Get the mass value of this container.
      Returns:
      The mass of the this container

    • getIntensity

      public double getIntensity()
      Get the intensity value of this container.
      Returns:
      The intensity of the this container

    • clone

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

    • toString

      public String toString()
      Overrides:
      toString in class Object