inductiveatomichardnessdescriptortest.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 Hardware 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 Hardware
 * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA. 
 */
package org.openscience.cdk.test.qsar.descriptors.atomic;

import javax.vecmath.Point3d;

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

import org.openscience.cdk.Atom;
import org.openscience.cdk.Molecule;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.qsar.IAtomicDescriptor;
import org.openscience.cdk.qsar.descriptors.atomic.InductiveAtomicHardnessDescriptor;
import org.openscience.cdk.qsar.result.DoubleResult;
import org.openscience.cdk.test.CDKTestCase;

/**
 * @cdk.module test-qsar
 */
public class InductiveAtomicHardnessDescriptorTest extends CDKTestCase {
	
	public  InductiveAtomicHardnessDescriptorTest() {}
    
	public static Test suite() {
		return new TestSuite(InductiveAtomicHardnessDescriptorTest.class);
	}
	
	public void testInductiveAtomicHardnessDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception {
		double [] testResult={1.28};
		
		Point3d c_coord=new Point3d(1.392, 0.0, 0.0);
		Point3d f_coord=new Point3d(0.0, 0.0, 0.0);
		Point3d h1_coord=new Point3d(1.7439615035767404, 1.0558845107302222, 0.0);
		Point3d h2_coord=new Point3d(1.7439615035767404, -0.5279422553651107, 0.914422809754875);
		Point3d h3_coord=new Point3d(1.7439615035767402, -0.5279422553651113, -0.9144228097548747);
		
		Molecule mol = new Molecule(); // molecule is CF 
		
		Atom c = new Atom("C"); 
		mol.addAtom(c); 
		c.setPoint3d(c_coord);
		
		Atom f = new Atom("F"); 
		mol.addAtom(f); 
		f.setPoint3d(f_coord);
		
		Atom h1 = new Atom("H"); 
		mol.addAtom(h1); 
		h1.setPoint3d(h1_coord);
		
		Atom h2 = new Atom("H"); 
		mol.addAtom(h2); 
		h2.setPoint3d(h2_coord);
		
		Atom h3 = new Atom("H"); 
		mol.addAtom(h3); 
		h3.setPoint3d(h3_coord);
		
		mol.addBond(0, 1, 1); // 1
		mol.addBond(0, 2, 1); // 1
		mol.addBond(0, 3, 1); // 1
		mol.addBond(0, 4, 1); // 1
		
		IAtomicDescriptor descriptor  = new InductiveAtomicHardnessDescriptor();
		
		double retval = ((DoubleResult)descriptor.calculate(mol.getAtom(0),mol).getValue()).doubleValue();
		assertEquals(testResult[0], retval, 0.1);
	}
}