vicinitysamplertest.java

化学图形处理软件

/* $RCSfile$    
 * $Author: egonw $    
 * $Date: 2007-01-11 11:47:48 +0000 (Do, 11 Jan 2007) $    
 * $Revision: 7691 $
 * 
 * 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 I ask is that proper credit is given for my 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.test.structgen;

import java.util.List;

import junit.framework.Test;
import junit.framework.TestSuite;

import org.openscience.cdk.Molecule;
import org.openscience.cdk.config.IsotopeFactory;
import org.openscience.cdk.graph.ConnectivityChecker;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.nonotify.NoNotificationChemObjectBuilder;
import org.openscience.cdk.smiles.SmilesGenerator;
import org.openscience.cdk.smiles.SmilesParser;
import org.openscience.cdk.structgen.VicinitySampler;
import org.openscience.cdk.templates.MoleculeFactory;
import org.openscience.cdk.test.CDKTestCase;
import org.openscience.cdk.tools.HydrogenAdder;

/**
 * @cdk.module test-structgen
 */
public class VicinitySamplerTest extends CDKTestCase {
	
	private static SmilesParser parser;
	
	public VicinitySamplerTest(String name)
	{
		super(name);
	}

	public static Test suite() {
		return new TestSuite(VicinitySamplerTest.class);
	}
	
	public void setUp() {
		parser = new SmilesParser(NoNotificationChemObjectBuilder.getInstance());
	}

	public  void testVicinitySampler_sample() throws Exception {
		Molecule mol = MoleculeFactory.makeEthylPropylPhenantren();
		
		IsotopeFactory.getInstance(mol.getBuilder()).configureAtoms(mol);
		new HydrogenAdder().addImplicitHydrogensToSatisfyValency(mol);
		
		IMolecule temp = null;
		List structures = VicinitySampler.sample(mol);
        assertEquals(37, structures.size());
		for (int f = 0; f < structures.size(); f++) {
			temp = (Molecule)structures.get(f);
			assertNotNull(temp);
			assertTrue(ConnectivityChecker.isConnected(temp));
			assertEquals(mol.getAtomCount(), temp.getAtomCount());
		}

	}
	
	/**
	 * @cdk.bug 1632610
	 */
	public  void testCycloButene() throws Exception {
		IMolecule mol = parser.parseSmiles("C=CC=C");
		
		IsotopeFactory.getInstance(mol.getBuilder()).configureAtoms(mol);
		new HydrogenAdder().addImplicitHydrogensToSatisfyValency(mol);
		
		IMolecule temp = null;
		List structures = VicinitySampler.sample(mol);
        assertEquals(1, structures.size());
		for (int f = 0; f < structures.size(); f++) {
			temp = (Molecule)structures.get(f);
			assertNotNull(temp);
			assertTrue(ConnectivityChecker.isConnected(temp));
			assertEquals(mol.getAtomCount(), temp.getAtomCount());
		}

	}
}