shelxreadertest.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) 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.InputStream;

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

import org.openscience.cdk.ChemFile;
import org.openscience.cdk.Crystal;
import org.openscience.cdk.geometry.CrystalGeometryTools;
import org.openscience.cdk.io.ShelXReader;
import org.openscience.cdk.test.CDKTestCase;
import org.openscience.cdk.tools.LoggingTool;

/**
 * @cdk.module test-io
 */
public class ShelXReaderTest extends CDKTestCase {

    private LoggingTool logger;

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

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

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

    public void testReading() throws Exception {
        String filename = "data/shelx/frame_1.res";
        logger.info("Testing: " + filename);
        InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
        ShelXReader reader = new ShelXReader(ins);
        Crystal crystal = (Crystal)reader.read(new Crystal());
        assertNotNull(crystal);
        assertEquals(42, crystal.getAtomCount());
        double notional[] = CrystalGeometryTools.cartesianToNotional(
        		crystal.getA(),
        		crystal.getB(),
        		crystal.getC()
        );
        assertEquals(7.97103, notional[0], 0.001);
        assertEquals(18.77220, notional[1], 0.001);
        assertEquals(10.26222, notional[2], 0.001);
        assertEquals(90.0000, notional[3], 0.001);
        assertEquals(90.0000, notional[4], 0.001);
        assertEquals(90.0000, notional[5], 0.001);
    }
}