mmff94partialchargestest.java

化学图形处理软件

/*
 *  $RCSfile$
 *  $Author: egonw $
 *  $Date: 2007-01-04 17:32:54 +0000 (Do, 04 Jan 2007) $
 *  $Revision: 7635 $
 *
 *  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.charges;

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

import org.openscience.cdk.DefaultChemObjectBuilder;
import org.openscience.cdk.charges.MMFF94PartialCharges;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.smiles.SmilesParser;
import org.openscience.cdk.test.CDKTestCase;
import org.openscience.cdk.tools.HydrogenAdder;

/**
 *  TestSuite that runs a test for the MMFF94PartialCharges.
 *
 * @cdk.module test-extra
 *
 *@author        cubic
 *@cdk.created       2004-11-04
 */

public class MMFF94PartialChargesTest extends CDKTestCase {

	/**
	 *  Constructor for the MMFF94PartialChargesTest object
	 */
	public MMFF94PartialChargesTest() { }


	/**
	 *  A unit test suite for JUnit
	 *
	 *@return    The test suite
	 */
	public static Test suite() {
		return new TestSuite(MMFF94PartialChargesTest.class);
	}


	/**
	 *  A unit test for JUnit with beta-amino-acetic-acid
	 *
	 *@exception  ClassNotFoundException  Description of the Exception
	 *@exception  CDKException            Description of the Exception
	 *@exception  java.lang.Exception     Description of the Exception
	 */
	public void testMMFF94PartialCharges() throws ClassNotFoundException, CDKException, java.lang.Exception {
		double [] testResult={-0.99,0.314,0.66,-0.57,-0.65,0.36,0.36,0,0,0.5};
		HydrogenAdder hAdder = new HydrogenAdder();
		SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
		IMolecule ac = sp.parseSmiles("NCC(=O)O");
		hAdder.addExplicitHydrogensToSatisfyValency(ac);
		MMFF94PartialCharges mmff = new MMFF94PartialCharges();
		mmff.assignMMFF94PartialCharges(ac);
		for (int i = 0; i < ac.getAtomCount(); i++) {
			assertEquals(testResult[i], ((Double)ac.getAtom(i).getProperty("MMFF94charge")).doubleValue(), 0.05);
			//logger.debug("CHARGE AT " + ac.getAtomAt(i).getSymbol() + " " + ac.getAtomAt(i).getProperty("MMFF94charge"));
		}
	}
}