hydrogenadder2test.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.
 *
 *  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.tools;

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

import org.openscience.cdk.Atom;
import org.openscience.cdk.Molecule;
import org.openscience.cdk.tools.HydrogenAdder;
import org.openscience.cdk.tools.MFAnalyser;

/**
 * Tests CDK's hydrogen adding capabilities in terms of
 * example molecules.
 *
 * @cdk.module test-valencycheck
 *
 * @author     egonw
 * @cdk.created    2003-06-18
 */
public class HydrogenAdder2Test extends HydrogenAdderTest {

    public HydrogenAdder2Test(String name) {
        super(name);
    }

    /**
     * The JUnit setup method
     */
    public void setUp() {
        adder = new HydrogenAdder("org.openscience.cdk.tools.ValencyChecker");
    }

    /**
     * A unit test suite for JUnit
     *
     * @return    The test suite
     */
    public static Test suite() {
        TestSuite suite = new TestSuite(HydrogenAdder2Test.class);
        return suite;
    }

    public void testNaCl() throws Exception {
        Molecule mol = new Molecule();
        Atom cl = new Atom("Cl");
        cl.setFormalCharge(-1);
        mol.addAtom(cl);
        Atom na = new Atom("Na");
        na.setFormalCharge(+1);
        mol.addAtom(na);
        
        adder.addExplicitHydrogensToSatisfyValency(mol);
        
        assertEquals(2, mol.getAtomCount());
        assertEquals(0, new MFAnalyser(mol).getAtomCount("H"));
        assertEquals(0, mol.getConnectedBondsCount(cl));
        assertEquals(0, mol.getConnectedBondsCount(na));
    }

    /**
     * I don't think aromaticity should be taking into account as done in
     * the SaturationChecker.
     *
     * @see org.openscience.cdk.test.tools.HydrogenAdderTest#testAromaticSaturation
     */
    public void testAromaticSaturation() {}
}