atomcontaineratompermutor.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  The Chemistry Development Kit (CDK) project
 *
 *  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.
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 */
package org.openscience.cdk.graph;

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

/**
 * This class allows to iterate trough the set of all possible
 * permutations of the atom order in a given atom container. 
 * It allows to check for a dependency of algorithm results 
 * on the atom order.
 * 
 * <p>The permutation code here is based on a pseudo code example 
 * on a tutorial site created and maintained by Phillip P. Fuchs:
 * <a href="http://www.geocities.com/permute_it/pseudo2.html">http://www.geocities.com/permute_it/pseudo2.html</a>.
 * 
 *@author         steinbeck
 *@cdk.created    2005-05-04
 *@cdk.keyword    permutation
 */
public class AtomContainerAtomPermutor extends AtomContainerPermutor
{
	
	public AtomContainerAtomPermutor(AtomContainer ac)
	{
		setAtomContainer(ac);
		N = atomContainer.getAtomCount();
		initBookkeeping();
		initObjectArray();
	}
	
	public void initObjectArray()
	{
		java.util.Iterator atoms = atomContainer.atoms();
		objects = new Object[atomContainer.getAtomCount()];
		int count = -1;
		while (atoms.hasNext())
		{
			objects[++count] = atoms.next();	
		}
	}
	
	AtomContainer makeResult()
	{
		Atom[] atoms = new Atom[objects.length];
		for (int f = 0; f < objects.length; f++)
		{
			atoms[f] = ((Atom)objects[f]);	
		}
		IAtomContainer ac = atomContainer.getBuilder().newAtomContainer(atomContainer);
		ac.setAtoms(atoms);
		AtomContainer clone = null;
		try {
			clone = (AtomContainer)ac.clone();
		} catch (CloneNotSupportedException e) {
			// TODO Auto-generated catch block
			e.printStackTrace();
		}
		return clone;
	}
	
}