IsotopeContainer.java

package org.openscience.cdk.formula;

import org.openscience.cdk.annotations.TestClass;
import org.openscience.cdk.annotations.TestMethod;
import org.openscience.cdk.interfaces.IMolecularFormula;
import org.openscience.cdk.tools.manipulator.MolecularFormulaManipulator;


/**
 * This class defines a isotope container. It contains in principle a
 * IMolecularFormula, a mass and intensity/abundance value.
 * 
 * @author Miguel Rojas Cherto
 * 
 * @cdk.module  formula
 */
@TestClass("org.openscience.cdk.formula.IsotopeContainerTest")
public class IsotopeContainer{
	private IMolecularFormula form;
	private double masOs;
	private double inte;
	
	/**
	 * Constructor of the IsotopeContainer object.
	 */
	public IsotopeContainer(){
		
	}
	/**
	 * Constructor of the IsotopeContainer object setting a IMolecularFormula
	 * object and intensity value.
	 * 
	 * @param formula        The formula of this container
	 * @param intensity      The intensity of this container
	 */
	@TestMethod("testIsotopeContainer_IMolecularFormula_double")
	public IsotopeContainer(IMolecularFormula formula, double intensity){
		form = formula;
		if(formula != null)
			masOs = MolecularFormulaManipulator.getTotalExactMass(formula);
		inte = intensity;
	}
	/**
	 * Constructor of the IsotopeContainer object setting a mass
	 *  and intensity value.
	 * 
	 * @param mass           The mass of this container
	 * @param intensity      The intensity of this container
	 */
	@TestMethod("testIsotopeContainer_double_double")
	public IsotopeContainer(double mass, double intensity){
		masOs = mass;
		inte = intensity;
	}
	/**
	 * Set IMolecularFormula object of this container.
	 * 
	 * @param formula The IMolecularFormula of the this container
	 */
	@TestMethod("testSetFormula_IMolecularFormula")
	public void setFormula(IMolecularFormula formula){
		form = formula;
	}
	/**
	 * Set the mass value of this container.
	 * 
	 * @param mass The mass of the this container
	 */
	@TestMethod("testSetMass_double")
	public void setMass(double mass){
		masOs = mass;
	}
	
	/**
	 * Set the intensity value of this container.
	 * 
	 * @param intensity The intensity of the this container
	 */
	@TestMethod("testSetIntensity_double")
	public void setIntensity(double intensity){
		inte = intensity;
	}
	/**
	 * Get the IMolecularFormula object of this container.
	 * 
	 * @return The IMolecularformula of the this container
	 */
	@TestMethod("testGetFormula")
	public IMolecularFormula getFormula(){
		return form;
	}
	/**
	 * Get the mass value of this container.
	 * 
	 * @return The mass of the this container
	 */
	@TestMethod("testGetMass")
	public double getMass(){
		return masOs;
	}
	
	/**
	 * Get the intensity value of this container.
	 * 
	 * @return The intensity of the this container
	 */
	@TestMethod("testGetIntensity")
	public double getIntensity(){
		return inte;
	}
	/**
	 * Clones this IsotopeContainer object and its content. 
	 *
	 * @return    The cloned object
	 */
	@TestMethod("testClone")
	public Object clone() throws CloneNotSupportedException {
		IsotopeContainer isoClone = new IsotopeContainer();
		isoClone.setFormula(getFormula());
		isoClone.setIntensity(getIntensity());
		isoClone.setMass(getMass());
		return isoClone;
	}
   
}