momentofinertiadescriptortest.java

化学图形处理软件

/* 
 * 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.descriptors.molecular;

import java.io.InputStream;
import java.util.List;

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

import org.openscience.cdk.ChemFile;
import org.openscience.cdk.ChemObject;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.io.HINReader;
import org.openscience.cdk.io.IChemObjectReader;
import org.openscience.cdk.qsar.IMolecularDescriptor;
import org.openscience.cdk.qsar.descriptors.molecular.MomentOfInertiaDescriptor;
import org.openscience.cdk.qsar.result.DoubleArrayResult;
import org.openscience.cdk.test.CDKTestCase;
import org.openscience.cdk.tools.manipulator.ChemFileManipulator;

/**
 * TestSuite that runs all QSAR tests.
 *
 * @cdk.module test-qsar
 */

public class MomentOfInertiaDescriptorTest extends CDKTestCase {

    public MomentOfInertiaDescriptorTest() {
    }

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

    public void testMomentOfInertia1() throws ClassNotFoundException, CDKException, java.lang.Exception {
        String filename = "data/hin/gravindex.hin";
        InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
        IChemObjectReader reader = new HINReader(ins);
        ChemFile content = (ChemFile) reader.read((ChemObject) new ChemFile());
        List cList = ChemFileManipulator.getAllAtomContainers(content);
        IAtomContainer ac = (IAtomContainer) cList.get(0);

        IMolecularDescriptor descriptor = new MomentOfInertiaDescriptor();
        DoubleArrayResult retval = (DoubleArrayResult) descriptor.calculate(ac).getValue();

        assertEquals(1820.692519, retval.get(0), 0.00001);
        assertEquals(1274.532522, retval.get(1), 0.00001);
        assertEquals(979.210423, retval.get(2), 0.00001);
        assertEquals(1.428517, retval.get(3), 0.00001);
        assertEquals(1.859347, retval.get(4), 0.00001);
        assertEquals(1.301592, retval.get(5), 0.00001);
        assertEquals(5.411195, retval.get(6), 0.00001);
    }


    public void testMomentOfInertia2() throws ClassNotFoundException, CDKException, java.lang.Exception {
        String filename = "data/hin/momi2.hin";
        InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
        IChemObjectReader reader = new HINReader(ins);
        ChemFile content = (ChemFile) reader.read((ChemObject) new ChemFile());
        List cList = ChemFileManipulator.getAllAtomContainers(content);
        IAtomContainer ac = (IAtomContainer) cList.get(0);

        IMolecularDescriptor descriptor = new MomentOfInertiaDescriptor();
        DoubleArrayResult retval = (DoubleArrayResult) descriptor.calculate(ac).getValue();

        assertEquals(10068.419360, retval.get(0), 0.00001);
        assertEquals(9731.078356, retval.get(1), 0.00001);
        assertEquals(773.612799, retval.get(2), 0.00001);
        assertEquals(1.034666, retval.get(3), 0.00001);
        assertEquals(13.014804, retval.get(4), 0.00001);
        assertEquals(12.578745, retval.get(5), 0.00001);
        assertEquals(8.2966226, retval.get(6), 0.00001);
    }

}