gasteigermarsilipartialchargestest.java

化学图形处理软件

/*
 *  $RCSfile$
 *  $Author: egonw $
 *  $Date: 2007-02-08 23:35:55 +0000 (Do, 08 Feb 2007) $
 *   *
 *  Copyright (C) 1997-2007  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.GasteigerMarsiliPartialCharges;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.smiles.SmilesParser;
import org.openscience.cdk.test.CDKTestCase;
import org.openscience.cdk.tools.HydrogenAdder;

/**
 *  Description of the Class
 *
 * @cdk.module test-extra
 *
 *@author     chhoppe
 *@cdk.created    2004-11-04
 */
public class GasteigerMarsiliPartialChargesTest extends CDKTestCase {
	
	/**
	 *  Constructor for the GasteigerMarsiliPartialChargesTest
	 *@param  name  Description of the Parameter
	 */
	public  GasteigerMarsiliPartialChargesTest(){}


	/**
	 *  A unit test suite for JUnit
	 *
	 *@return    The test suite
	 */
	public static Test suite()
	{
		return new TestSuite(GasteigerMarsiliPartialChargesTest.class);
	}
	
	/**
	 *  A unit test for JUnit with methylenfluoride
	 */
	public void testAssignGasteigerMarsiliPartialCharges() throws Exception {
		double [] testResult={0.07915,-0.25264,0.05783,0.05783,0.05783};
		GasteigerMarsiliPartialCharges peoe=new GasteigerMarsiliPartialCharges();
		HydrogenAdder hAdder = new HydrogenAdder();
		SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
		IMolecule mol = sp.parseSmiles("CF");
		hAdder.addExplicitHydrogensToSatisfyValency(mol);
		peoe.assignGasteigerMarsiliSigmaPartialCharges(mol, true);
		for (int i=0;i<mol.getAtomCount();i++){
			//logger.debug("Charge for atom:"+i+" S:"+mol.getAtomAt(i).getSymbol()+" Charge:"+mol.getAtomAt(i).getCharge());
			assertEquals(testResult[i],mol.getAtom(i).getCharge(),0.01);
		}
	}
}