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AtomContainerAtomPermutor.java

/*
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 *  $Author$
 *  $Date$
 *  $Revision$
 *
 *  Copyright (C) 1997-2007  The Chemistry Development Kit (CDK) project
 *
 *  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
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 *  This program is distributed in the hope that it will be useful,
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 *  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 *  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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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.githash
 *@cdk.created    2005-05-04
 *@cdk.keyword    permutation
 */
00051 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().iterator();
            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;
      }
      
}


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