descriptorenginetest.java

化学图形处理软件

/* $RCSfile$
 * $Author: egonw $
 * $Date: 2007-04-24 12:49:05 +0000 (Di, 24 Apr 2007) $
 * $Revision: 8255 $
 * 
 * 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.
 * 
 * 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.qsar;

import junit.framework.Assert;
import junit.framework.Test;
import junit.framework.TestSuite;
import org.openscience.cdk.qsar.DescriptorEngine;
import org.openscience.cdk.qsar.DescriptorSpecification;
import org.openscience.cdk.test.CDKTestCase;

/**
 * TestSuite that runs all tests for the DescriptorEngine.
 *
 * @cdk.module test-qsar
 */
public class    DescriptorEngineTest extends CDKTestCase {

    public DescriptorEngineTest() {
    }

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

    public void testConstructor() {
        DescriptorEngine engine = new DescriptorEngine(DescriptorEngine.MOLECULAR);
        assertTrue(engine != null);
        assertTrue(engine.getDescriptorInstances().size() > 0);
        assertTrue(engine.getDescriptorClassNames().size() > 0);
        assertTrue(engine.getDescriptorSpecifications().size() > 0);
    }

    public void testConstructor_Atomic() {
        DescriptorEngine engine = new DescriptorEngine(DescriptorEngine.ATOMIC);
        assertTrue(engine != null);
        assertTrue(engine.getDescriptorInstances().size() > 0);
        assertTrue(engine.getDescriptorClassNames().size() > 0);
        assertTrue(engine.getDescriptorSpecifications().size() > 0);
    }

    public void testConstructor_Bond() {
        DescriptorEngine engine = new DescriptorEngine(DescriptorEngine.BOND);
        assertTrue(engine != null);
        assertTrue(engine.getDescriptorInstances().size() > 0);
        assertTrue(engine.getDescriptorClassNames().size() > 0);
        assertTrue(engine.getDescriptorSpecifications().size() > 0);
    }

    public void testDictionaryType() {
        DescriptorEngine engine = new DescriptorEngine(DescriptorEngine.MOLECULAR);

        String className = "org.openscience.cdk.qsar.descriptors.molecular.ZagrebIndexDescriptor";
        DescriptorSpecification specRef = new DescriptorSpecification(
                "http://www.blueobelisk.org/ontologies/chemoinformatics-algorithms/#zagrebIndex",
                this.getClass().getName(),
                "$Id: DescriptorEngineTest.java 8255 2007-04-24 12:49:05 +0000 (Di, 24 Apr 2007) egonw $",
                "The Chemistry Development Kit");

        Assert.assertEquals("molecularDescriptor", engine.getDictionaryType(className));
        Assert.assertEquals("molecularDescriptor", engine.getDictionaryType(specRef));
    }

    public void testDictionaryClass() {
        DescriptorEngine engine = new DescriptorEngine(DescriptorEngine.MOLECULAR);

        String className = "org.openscience.cdk.qsar.descriptors.molecular.TPSADescriptor";
        DescriptorSpecification specRef = new DescriptorSpecification(
                "http://www.blueobelisk.org/ontologies/chemoinformatics-algorithms/#tpsa",
                this.getClass().getName(),
                "$Id: DescriptorEngineTest.java 8255 2007-04-24 12:49:05 +0000 (Di, 24 Apr 2007) egonw $",
                "The Chemistry Development Kit");

        String[] dictClass = engine.getDictionaryClass(className);
        Assert.assertEquals(2, dictClass.length);
        System.out.println(dictClass[0]+" "+dictClass[1]);
        Assert.assertTrue("topologicalDescriptor".equals(dictClass[0]));
        Assert.assertTrue("electronicDescriptor".equals(dictClass[1]));

        dictClass = engine.getDictionaryClass(specRef);
        Assert.assertEquals(2, dictClass.length);
        Assert.assertTrue("topologicalDescriptor".equals(dictClass[0]));
        Assert.assertTrue("electronicDescriptor".equals(dictClass[1]));
    }

    public void testAvailableClass() {
        DescriptorEngine engine = new DescriptorEngine(DescriptorEngine.MOLECULAR);
        String[] availClasses = engine.getAvailableDictionaryClasses();
        Assert.assertEquals(5, availClasses.length);                
    }
}