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ChargeGroup.java

/* $Revision$ $Author$ $Date$
 *
 * Copyright (C) 2007  Ola Spjuth <ospjuth@users.sf.net>
 * 
 * Contact: cdk-devel@lists.sourceforge.net
 * 
 * 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
 * @cdk.githash
 */
00040 public class ChargeGroup extends AtomContainer{

00042       private static final long serialVersionUID = 362147331841737028L;

      private int number;
      private MDMolecule parentMolecule;
      private IAtom switchingAtom;
      
      /**
       * Empty constructor.
       */
00051       public ChargeGroup(){
      }
      
      /**
       * Constructor to create a ChargeGroup based on an AC, a number, and a MDMolecule.
       */
00057       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;
      }

}

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