chargegroup.java

化学图形处理软件

/* $Revision: 7636 $ $Author: ospjuth $ $Date: 2007-01-04 17:46:10 +0000 (Thu, 04 Jan 2007) $
 *
 * Copyright (C) 2007  Ola Spjuth <[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 we ask is that proper credit is given for our 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.libio.md;

import org.openscience.cdk.AtomContainer;
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;

/**
 * A ChargeGroup (CG) is a numbered collection of atoms in an MDMolecule.
 * 
 * A CG is a small set of atoms with total zero or Integer charge.
 * 
 * @author ola
 * @cdk.module libiomd
 */
public class ChargeGroup extends AtomContainer{

	private static final long serialVersionUID = 362147331841737028L;

	private int number;
	private MDMolecule parentMolecule;
	private IAtom switchingAtom;
	
	
	/**
	 * Empty constructor
	 */
	public ChargeGroup(){
	}
	
	/**
	 * Constructor to create a ChargeGroup based on an AC, a number, and a MDMolecule
	 * @param container
	 * @param number
	 * @param molecule
	 */
	public ChargeGroup(IAtomContainer container, int number, MDMolecule parentMolecule) {
		super(container);
		this.number=number;
		this.parentMolecule=parentMolecule;
	}
	

	public int getNumber() {
		return number;
	}

	public void setNumber(int number) {
		this.number = number;
	}

	public MDMolecule getParentMolecule() {
		return parentMolecule;
	}

	public void setParentMolecule(MDMolecule parentMolecule) {
		this.parentMolecule = parentMolecule;
	}


	public IAtom getSwitchingAtom() {
		return switchingAtom;
	}


	public void setSwitchingAtom(IAtom switchingAtom) {
		this.switchingAtom = switchingAtom;
	}

}