isotope.java

化学图形处理软件

/* $RCSfile$
 * $Author: egonw $
 * $Date: 2007-01-04 18:46:10 +0100 (Thu, 04 Jan 2007) $
 * $Revision: 7636 $
 *
 * Copyright (C) 1997-2007  Christoph Steinbeck <[e-mail]>
 *
 * Contact: [e-mail]
 *
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All I ask is that proper credit is given for my work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 *
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 *
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
 *
 */
package org.openscience.cdk;

import java.io.Serializable;

import org.openscience.cdk.interfaces.IElement;
import org.openscience.cdk.interfaces.IIsotope;

/**
 * Used to store and retrieve data of a particular isotope.
 * For example, an carbon 13 isotope can be created with:
 * <pre>
 *   Isotope carbon = new Isotope("C", 13);
 * </pre>
 *
 * <p>A full specification can be constructed with:
 * <pre>
 *   // make deuterium
 *   Isotope carbon = new Isotope(1, "H", 2, 2.01410179, 100.0);
 * </pre>
 * 
 * <p>Once instantiated all field not filled by passing parameters
 * to the constructured are null. Isotopes can be configured by using
 * the IsotopeFactory.configure() method:
 * <pre>
 *   Isotope isotope = new Isotope("C", 13);
 *   IsotopeFactory if = IsotopeFactory.getInstance(isotope.getBuilder());
 *   if.configure(isotope);
 * </pre>
 *
 * @cdk.module data
 *
 * @author     steinbeck
 * @cdk.created    2001-08-21
 *
 * @cdk.keyword     isotope
 */
public class Isotope extends Element implements Serializable, IIsotope, Cloneable 
{

    /**
     * Determines if a de-serialized object is compatible with this class.
     *
     * This value must only be changed if and only if the new version
     * of this class is imcompatible with the old version. See Sun docs
     * for <a href=http://java.sun.com/products/jdk/1.1/docs/guide
     * /serialization/spec/version.doc.html>details</a>.
	 */
	private static final long serialVersionUID = 6389365978927575858L;

	/** Exact mass of this isotope. */
    public double exactMass = (double) -1;
    /** Natural abundance of this isotope. */
    public double naturalAbundance = (double) -1;
    /** The mass number for this isotope. */
    private int massNumber = 0;


	/**
	 *  Constructor for the Isotope object.
	 *
	 * @param  elementSymbol  The element symbol, "O" for Oxygen, etc.
	 */
	public Isotope(String elementSymbol) {
		super(elementSymbol);
	}
	
	/**
	 *  Constructor for the Isotope object.
	 *
	 * @param  atomicNumber   The atomic number of the isotope
	 * @param  elementSymbol  The element symbol, "O" for Oxygen, etc.
	 * @param  massNumber     The atomic mass of the isotope, 16 for Oxygen, e.g.
	 * @param  exactMass      The exact mass of the isotope, be a little more explicit here :-)
	 * @param  abundance      The natural abundance of the isotope
	 */
	public Isotope(int atomicNumber, String elementSymbol, int massNumber, double exactMass, double abundance) {
		this(atomicNumber, elementSymbol, exactMass, abundance);
        this.massNumber = massNumber;
	}


	/**
	 *  Constructor for the Isotope object.
	 *
	 * @param  atomicNumber   The atomic number of the isotope, 8 for Oxygen
	 * @param  elementSymbol  The element symbol, "O" for Oxygen, etc.
	 * @param  exactMass      The exact mass of the isotope, be a little more explicit here :-)
	 * @param  abundance      The natural abundance of the isotope
	 */
	public Isotope(int atomicNumber, String elementSymbol, double exactMass, double abundance) {
		super(elementSymbol, atomicNumber);
		this.exactMass = exactMass;
		this.naturalAbundance = abundance;
	}

	/**
	 * Constructor for the Isotope object.
	 *
	 * @param  elementSymbol  The element symbol, "O" for Oxygen, etc.
	 * @param  massNumber     The atomic mass of the isotope, 16 for Oxygen, e.g.
	 */
	public Isotope(String elementSymbol, int massNumber) {
		super(elementSymbol);
		this.massNumber = massNumber;
	}

	/**
     * Constructs an empty by copying the symbol, atomic number,
     * flags, and identifier from the given IElement. It does
     * not copy the listeners and properties. If the element is
     * an instanceof IIsotope, then the exact mass, natural
     * abundance and mass number are copied too.
	 * 
	 * @param element IElement to copy information from
	 */
	public Isotope(IElement element) {
		super(element);
		if (element instanceof IIsotope) {
			this.exactMass = ((IIsotope)element).getExactMass();
			this.naturalAbundance = ((IIsotope)element).getNaturalAbundance();
			this.massNumber = ((IIsotope)element).getMassNumber();
		}
	}
	
	/**
	 *  Sets the NaturalAbundance attribute of the Isotope object.
	 *
	 * @param  naturalAbundance  The new NaturalAbundance value
     *
     * @see       #getNaturalAbundance
	 */
	public void setNaturalAbundance(double naturalAbundance) {
		this.naturalAbundance = naturalAbundance;
		notifyChanged();
	}


	/**
	 *  Sets the ExactMass attribute of the Isotope object.
	 *
	 * @param  exactMass  The new ExactMass value
     *
     * @see       #getExactMass
	 */
	public void setExactMass(double exactMass) {
		this.exactMass = exactMass;
		notifyChanged();
	}


	/**
	 *  Gets the NaturalAbundance attribute of the Isotope object.
	 *  
	 *  <p>Once instantiated all field not filled by passing parameters
	 * to the constructured are null. Isotopes can be configured by using
	 * the IsotopeFactory.configure() method:
	 * <pre>
	 *   Isotope isotope = new Isotope("C", 13);
	 *   IsotopeFactory if = IsotopeFactory.getInstance(isotope.getBuilder());
	 *   if.configure(isotope);
	 * </pre>
	 * </p>
	 *
	 * @return    The NaturalAbundance value
     *
     * @see       #setNaturalAbundance
	 */
	public double getNaturalAbundance() {
		return this.naturalAbundance;
	}


	/**
	 *  Gets the ExactMass attribute of the Isotope object.
	 *  <p>Once instantiated all field not filled by passing parameters
	 * to the constructured are null. Isotopes can be configured by using
	 * the IsotopeFactory.configure() method:
	 * <pre>
	 *   Isotope isotope = new Isotope("C", 13);
	 *   IsotopeFactory if = IsotopeFactory.getInstance(isotope.getBuilder());
	 *   if.configure(isotope);
	 * </pre>
	 * </p>
	 *
	 * @return    The ExactMass value
     *
     * @see       #setExactMass
	 */
	public double getExactMass() {
		return this.exactMass;
	}

    /**
     * Returns the atomic mass of this element.
     * 
     * <p>Once instantiated all field not filled by passing parameters
	 * to the constructured are null. Isotopes can be configured by using
	 * the IsotopeFactory.configure() method:
	 * <pre>
	 *   Isotope isotope = new Isotope("C", 13);
	 *   IsotopeFactory if = IsotopeFactory.getInstance(isotope.getBuilder());
	 *   if.configure(isotope);
	 * </pre>
	 * </p>
     *
     * @return The atomic mass of this element
     *
     * @see    #setMassNumber(int)
     */
    public int getMassNumber() {

        return this.massNumber;
    }

    /**
     * Sets the atomic mass of this element.
     *
     * @param   massNumber The atomic mass to be assigned to this element
     *
     * @see    #getMassNumber
     */
    public void setMassNumber(int massNumber) {
        this.massNumber = massNumber;
	notifyChanged();
    }

	/**
	 *  A string representation of this isotope.
	 *
	 * @return    A string representation of this isotope
	 */
	public String toString() {
        StringBuffer resultString = new StringBuffer(32);
		resultString.append("Isotope("); resultString.append(massNumber);
		resultString.append(", EM:"); resultString.append(exactMass);
		resultString.append(", AB:"); resultString.append(naturalAbundance);
        resultString.append(", "); resultString.append(super.toString());
        resultString.append(')');
		return resultString.toString();
	}
    
    /**
     * Compare a atom type with this atom type.
     *
     * @param  object Object of type AtomType
     * @return        Return true, if the atomtypes are equal
     */
    public boolean compare(Object object) {
        if (!(object instanceof Isotope)) {
            return false;
        }
        if (!super.compare(object)) {
            return false;
        }
        Isotope isotope = (Isotope)object;
        if (massNumber == isotope.massNumber && 
            exactMass == isotope.exactMass &&
            naturalAbundance == isotope.naturalAbundance) {
            return true;
        }
        return false;
    }
    
    public Object clone() throws CloneNotSupportedException {
        return super.clone();
    }

}