/* $Revision$ $Author$ $Date$
*
* 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
*/
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.
*/
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;
}
}