Class 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
    Source code:
    main
    Belongs to CDK module:
    formula
    • Constructor Detail

      • IsotopePattern

        public IsotopePattern()
        Constructor of the IsotopePattern object.
    • Method Detail

      • 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