mdlrxnreadertest.java

化学图形处理软件

/* $RCSfile$
 * $Author: egonw $
 * $Date: 2007-02-08 23:35:55 +0000 (Do, 08 Feb 2007) $
 * $Revision: 7921 $
 *
 * Copyright (C) 2003-2007  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.InputStream;

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

import org.openscience.cdk.ChemFile;
import org.openscience.cdk.ChemModel;
import org.openscience.cdk.Reaction;
import org.openscience.cdk.interfaces.IMoleculeSet;
import org.openscience.cdk.io.MDLRXNReader;
import org.openscience.cdk.test.CDKTestCase;
import org.openscience.cdk.tools.LoggingTool;

/**
 * TestCase for the reading MDL RXN files using one test file.
 *
 * @cdk.module test-io
 *
 * @see org.openscience.cdk.io.MDLRXNReader
 */
public class MDLRXNReaderTest extends CDKTestCase {

    private LoggingTool logger;

    public MDLRXNReaderTest(String name) {
        super(name);
        logger = new LoggingTool(this);
    }

    public static Test suite() {
        return new TestSuite(MDLRXNReaderTest.class);
    }

    public void testAccepts() {
    	MDLRXNReader reader = new MDLRXNReader();
    	assertTrue(reader.accepts(ChemFile.class));
    	assertTrue(reader.accepts(ChemModel.class));
    	assertTrue(reader.accepts(Reaction.class));
    }

    public void testReadReactions1() throws Exception {
        String filename1 = "data/mdl/reaction-1.rxn";
        logger.info("Testing: " + filename1);
        InputStream ins1 = this.getClass().getClassLoader().getResourceAsStream(filename1);
        MDLRXNReader reader1 = new MDLRXNReader(ins1);
        Reaction reaction1 = new Reaction();
        reaction1 = (Reaction)reader1.read(reaction1);
        reader1.close();

        assertNotNull(reaction1);
        assertEquals(2, reaction1.getReactantCount());
        assertEquals(1, reaction1.getProductCount());

        IMoleculeSet educts = reaction1.getReactants();
        // Check Atom symbols of first educt
        String[] atomSymbolsOfEduct1 = { "C", "C", "O", "Cl"};
        for (int i = 0; i < educts.getMolecule(0).getAtomCount(); i++) {
        	assertEquals(atomSymbolsOfEduct1[i], educts.getMolecule(0).getAtom(i).getSymbol());
        }

        // Check Atom symbols of second educt
        for (int i = 0; i < educts.getMolecule(1).getAtomCount(); i++) {
        	assertEquals("C", educts.getMolecule(1).getAtom(i).getSymbol());
        }

        // Check Atom symbols of first product
        IMoleculeSet products = reaction1.getProducts();
        String[] atomSymbolsOfProduct1 = { 
        		"C",
        		"C",
        		"C",
        		"C",
        		"C",
        		"C",
        		"C",
        		"O",
        		"C"
        };
        for (int i = 0; i < products.getMolecule(0).getAtomCount(); i++) {
        	assertEquals(atomSymbolsOfProduct1[i], products.getMolecule(0).getAtom(i).getSymbol());
        }
    }

    public void testReadReactions2() throws Exception {
		String filename2 = "data/mdl/reaction-2.rxn";
		logger.info("Testing: " + filename2);
		InputStream ins2 = this.getClass().getClassLoader().getResourceAsStream(filename2);
		MDLRXNReader reader2 = new MDLRXNReader(ins2);
		Reaction reaction2 = new Reaction();
		reaction2 = (Reaction)reader2.read(reaction2);
		reader2.close();

		assertNotNull(reaction2);
		assertEquals(2, reaction2.getReactantCount());
		assertEquals(2, reaction2.getProductCount());
    }
    
    public void testReadMapping() throws Exception {
		String filename2 = "data/mdl/mappingTest.rxn";
		logger.info("Testing: " + filename2);
		InputStream ins2 = this.getClass().getClassLoader().getResourceAsStream(filename2);
		MDLRXNReader reader2 = new MDLRXNReader(ins2);
		Reaction reaction2 = new Reaction();
		reaction2 = (Reaction)reader2.read(reaction2);
		reader2.close();

		assertNotNull(reaction2);
		java.util.Iterator maps = reaction2.mappings();
		maps.next();
		assertTrue(maps.hasNext());
    }
    
}