AtomContainerAtomPermutor.java

/*
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 *  Copyright (C) 1997-2007  The Chemistry Development Kit (CDK) project
 *
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 *  This program is free software; you can redistribute it and/or
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package org.openscience.cdk.graph;

import java.util.Iterator;

import org.openscience.cdk.Atom;
import org.openscience.cdk.interfaces.IAtom;
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.githash
 *@cdk.created    2005-05-04
 *@cdk.keyword    permutation
 */
public class AtomContainerAtomPermutor extends AtomContainerPermutor
{
	
	public AtomContainerAtomPermutor(IAtomContainer ac)
	{
		setAtomContainer(ac);
		N = atomContainer.getAtomCount();
		initBookkeeping();
		initObjectArray();
	}
	
	public void initObjectArray()
	{
		Iterator<IAtom> atoms = atomContainer.atoms().iterator();
		objects = new Object[atomContainer.getAtomCount()];
		int count = -1;
		while (atoms.hasNext())
		{
			objects[++count] = atoms.next();	
		}
	}
	
	IAtomContainer 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);
		IAtomContainer clone = null;
		try {
			clone = (IAtomContainer)ac.clone();
		} catch (CloneNotSupportedException e) {
			// TODO Auto-generated catch block
			e.printStackTrace();
		}
		return clone;
	}
	
}