pmpreadertest.java

化学图形处理软件

/* $Revision: 6707 $ $Author: egonw $ $Date: 2006-07-30 16:38:18 -0400 (Sun, 30 Jul 2006) $
 *
 * Copyright (C) 2004-2007  Egon Willighagen <[e-mail]>
 * 
 * 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.ChemObject;
import org.openscience.cdk.interfaces.IChemModel;
import org.openscience.cdk.interfaces.IChemSequence;
import org.openscience.cdk.interfaces.ICrystal;
import org.openscience.cdk.io.PMPReader;
import org.openscience.cdk.test.CDKTestCase;
import org.openscience.cdk.tools.LoggingTool;

/**
 * TestCase for the reading Cerius2 Polymorph Predictor files using a test file.
 *
 * @cdk.module test-io
 *
 * @see org.openscience.cdk.io.PMP2Reader
 */
public class PMPReaderTest extends CDKTestCase {

    private org.openscience.cdk.tools.LoggingTool logger;

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

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

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

    public void testAceticAcid() throws Exception {
        String filename = "data/pmp/aceticacid.pmp";
        logger.info("Testing: ", filename);
        InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
        PMPReader reader = new PMPReader(ins);
        ChemFile chemFile = (ChemFile)reader.read((ChemObject)new ChemFile());

        assertNotNull(chemFile);
        assertEquals(1, chemFile.getChemSequenceCount());
        IChemSequence seq = chemFile.getChemSequence(0);
        assertNotNull(seq);
        assertEquals(1, seq.getChemModelCount());
        IChemModel model = seq.getChemModel(0);
        assertNotNull(model);

        ICrystal crystal = model.getCrystal();
        assertNotNull(crystal);
        assertEquals(32, crystal.getAtomCount());
        assertEquals(28, crystal.getBondCount());

        assertEquals("O", crystal.getAtom(6).getSymbol());
        assertEquals(1.4921997, crystal.getAtom(6).getPoint3d().x, 0.00001);
        assertEquals("O", crystal.getAtom(7).getSymbol());
        assertEquals(1.4922556, crystal.getAtom(7).getPoint3d().x, 0.00001);
    }

    public void testTwoAceticAcid() throws Exception {
        String filename = "data/pmp/two_aceticacid.pmp";
        logger.info("Testing: ", filename);
        InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
        PMPReader reader = new PMPReader(ins);
        ChemFile chemFile = (ChemFile)reader.read((ChemObject)new ChemFile());

        assertNotNull(chemFile);
        assertEquals(1, chemFile.getChemSequenceCount());
        IChemSequence seq = chemFile.getChemSequence(0);
        assertNotNull(seq);
        assertEquals(2, seq.getChemModelCount());

        IChemModel model = seq.getChemModel(0);
        assertNotNull(model);
        ICrystal crystal = model.getCrystal();
        assertNotNull(crystal);
        assertEquals(32, crystal.getAtomCount());
        assertEquals(28, crystal.getBondCount());

        model = seq.getChemModel(1);
        assertNotNull(model);
        crystal = model.getCrystal();
        assertNotNull(crystal);
        assertEquals(32, crystal.getAtomCount());
        assertEquals(28, crystal.getBondCount());
    }
}