[Cdk-commits] CVS: cdk/src/org/openscience/cdk/test/qsar EffectivePolarizabilityDescriptorTest.java,NONE,1.1 QSARDescriptorTests.java,1.4,1.5

[Matteo F. <mf...@us...>]

Update of /cvsroot/cdk/cdk/src/org/openscience/cdk/test/qsar
In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv6122/src/org/openscience/cdk/test/qsar

Modified Files:
	QSARDescriptorTests.java 
Added Files:
	EffectivePolarizabilityDescriptorTest.java 
Log Message:
adding class for effective polarizability descriptor, its test class and the modified QSARdescriptors.java file

--- NEW FILE: EffectivePolarizabilityDescriptorTest.java ---
/* $RCSfile: EffectivePolarizabilityDescriptorTest.java,v $
 * $Author: mfe4 $
 * $Date: 2004/11/26 15:15:51 $
 * $Revision: 1.1 $
 * 
 * Copyright (C) 2004  The Chemistry Development Kit (CDK) project
 * 
 * Contact: cdk...@li...
 * 
 * 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., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA. 
 */
package org.openscience.cdk.test.qsar;

import org.openscience.cdk.qsar.*;
import junit.framework.Test;
import junit.framework.TestCase;
import junit.framework.TestSuite;
import org.openscience.cdk.AtomContainer;
import org.openscience.cdk.smiles.SmilesParser;
import org.openscience.cdk.exception.CDKException;
import java.util.ArrayList;
import java.io.*;

public class EffectivePolarizabilityDescriptorTest extends TestCase {
	
	public  EffectivePolarizabilityDescriptorTest() {}
    
	public static Test suite() {
		return new TestSuite(EffectivePolarizabilityDescriptorTest.class);
	}
	
	public void testEffectivePolarizabilityDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception {
		double [] testResult={6.13,3.79,3.79};
		Descriptor descriptor = new EffectivePolarizabilityDescriptor();
		
		Object[] params = {new Integer(1)};
		descriptor.setParameters(params);
		SmilesParser sp = new SmilesParser();
		AtomContainer mol = sp.parseSmiles("NCCN(C)(C)"); 
		ArrayList retval = (ArrayList)descriptor.calculate(mol);
		// position 0 =  heavy atom
		// positions 1... = protons
		assertEquals(testResult[1], ((Double)retval.get(2)).doubleValue(), 0.01);
	}
}


Index: QSARDescriptorTests.java
===================================================================
RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/test/qsar/QSARDescriptorTests.java,v
retrieving revision 1.4
retrieving revision 1.5
diff -u -r1.4 -r1.5
--- QSARDescriptorTests.java	26 Nov 2004 12:51:36 -0000	1.4
+++ QSARDescriptorTests.java	26 Nov 2004 15:15:51 -0000	1.5
@@ -49,6 +49,7 @@
 	suite.addTest(AromaticAtomsCountDescriptorTest.suite());
 	suite.addTest(IsProtonInConjugatedPiSystemDescriptorTest.suite());
 	suite.addTest(ProtonTotalPartialChargeDescriptorTest.suite());
+	suite.addTest(EffectivePolarizabilityDescriptorTest.suite());
         return suite;
     }