mdlrxnwritertest.java

化学图形处理软件

/* $RCSfile$
 * $Author: egonw $
 * $Date: 2007-03-10 13:32:01 +0000 (Sa, 10 Mrz 2007) $
 * $Revision: 8072 $
 *
 * Copyright (C) 2004-2007  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.
 */
package org.openscience.cdk.test.io;

import java.io.StringReader;
import java.io.StringWriter;

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

import org.openscience.cdk.DefaultChemObjectBuilder;
import org.openscience.cdk.Reaction;
import org.openscience.cdk.interfaces.IChemObjectBuilder;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.interfaces.IReaction;
import org.openscience.cdk.io.MDLRXNReader;
import org.openscience.cdk.io.MDLRXNWriter;
import org.openscience.cdk.test.CDKTestCase;

/**
 * TestCase for the writer MDL rxn files using one test file.
 *
 * @cdk.module test-io
 *
 * @see org.openscience.cdk.io.MDLRXNWriter
 */
public class MDLRXNWriterTest extends CDKTestCase {

    private IChemObjectBuilder builder;

    public MDLRXNWriterTest(String name) {
        super(name);
    }

    public void setUp() {
    	builder = DefaultChemObjectBuilder.getInstance();
    }
    
    public static Test suite() {
        return new TestSuite(MDLRXNWriterTest.class);
    }

    public void testAccepts() throws Exception {
    	MDLRXNWriter reader = new MDLRXNWriter();
    	assertTrue(reader.accepts(Reaction.class));
    }

    public void testRoundtrip() throws Exception {
        IReaction reaction = builder.newReaction();
        IMolecule hydroxide = builder.newMolecule();
        hydroxide.addAtom(builder.newAtom("O"));
        reaction.addReactant(hydroxide);
        IMolecule proton = builder.newMolecule();
        proton.addAtom(builder.newAtom("H"));
        reaction.addReactant(proton);
        IMolecule water = builder.newMolecule();
        water.addAtom(builder.newAtom("O"));
        reaction.addProduct(water);
        
        // now serialize to MDL RXN
        StringWriter writer = new StringWriter(10000);
        String file = "";
        MDLRXNWriter mdlWriter = new MDLRXNWriter(writer);
        mdlWriter.write(reaction);
        mdlWriter.close();
        file = writer.toString();
        
        assertTrue(file.length() > 0);
        
        // now deserialize the MDL RXN output
        IReaction reaction2 = builder.newReaction();
        MDLRXNReader reader = new MDLRXNReader(new StringReader(file));
        reaction2 = (IReaction)reader.read(reaction2);
        reader.close();
        
        assertEquals(2, reaction2.getReactantCount());
        assertEquals(1, reaction2.getProductCount());
    }
    
}