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/* $Revision: 7636 $ $Author: ospjuth $ $Date: 2007-01-04 17:46:10 +0000 (Thu, 04 Jan 2007) $
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* Copyright (C) 2007 Ola Spjuth <ospjuth@users.sf.net>
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* Contact: cdk-devel@lists.sourceforge.net
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* This program is free software; you can redistribute it and/or
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* modify it under the terms of the GNU Lesser General Public License
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* as published by the Free Software Foundation; either version 2.1
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* of the License, or (at your option) any later version.
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* All we ask is that proper credit is given for our work, which includes
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* - but is not limited to - adding the above copyright notice to the beginning
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* of your source code files, and to any copyright notice that you may distribute
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* with programs based on this work.
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* This program is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU Lesser General Public License for more details.
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* You should have received a copy of the GNU Lesser General Public License
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* along with this program; if not, write to the Free Software
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* Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
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package org.openscience.cdk.libio.md;
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import org.openscience.cdk.AtomContainer;
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import org.openscience.cdk.interfaces.IAtom;
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import org.openscience.cdk.interfaces.IAtomContainer;
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* A ChargeGroup (CG) is a numbered collection of atoms in an MDMolecule.
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* A CG is a small set of atoms with total zero or Integer charge.
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public class ChargeGroup extends AtomContainer{
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private static final long serialVersionUID = 362147331841737028L;
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private MDMolecule parentMolecule;
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private IAtom switchingAtom;
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* Constructor to create a ChargeGroup based on an AC, a number, and a MDMolecule
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public ChargeGroup(IAtomContainer container, int number, MDMolecule parentMolecule) {
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this.parentMolecule=parentMolecule;
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public int getNumber() {
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public void setNumber(int number) {
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public MDMolecule getParentMolecule() {
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return parentMolecule;
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public void setParentMolecule(MDMolecule parentMolecule) {
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this.parentMolecule = parentMolecule;
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public IAtom getSwitchingAtom() {
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public void setSwitchingAtom(IAtom switchingAtom) {
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this.switchingAtom = switchingAtom;