[Cdk-commits] CVS: cdk/src/org/openscience/cdk/test/qsar HBondDonorCountDescriptorTest.java,NONE,1.1 QSARDescriptorTests.java,1.6,1.7

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

Update of /cvsroot/cdk/cdk/src/org/openscience/cdk/test/qsar
In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv11084/src/org/openscience/cdk/test/qsar

Modified Files:
	QSARDescriptorTests.java 
Added Files:
	HBondDonorCountDescriptorTest.java 
Log Message:
adding new descriptor class and its test class: H bond donors count

--- NEW FILE: HBondDonorCountDescriptorTest.java ---
/* $RCSfile: HBondDonorCountDescriptorTest.java,v $
 * $Author: mfe4 $
 * $Date: 2004/11/29 13:29:08 $
 * $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;

public class HBondDonorCountDescriptorTest extends TestCase {
	
	public  HBondDonorCountDescriptorTest() {}
    
	public static Test suite() {
		return new TestSuite(HBondDonorCountDescriptorTest.class);
	}
    
	public void testHBondDonorCountDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception {
		Descriptor descriptor = new HBondDonorCountDescriptor();
		Object[] params = {new Boolean(true)};
		descriptor.setParameters(params);
		SmilesParser sp = new SmilesParser();
		AtomContainer mol = sp.parseSmiles("Oc1ccccc1"); // 
		assertEquals(5, ((Integer)descriptor.calculate(mol)).intValue());
	}
}

Index: QSARDescriptorTests.java
===================================================================
RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/test/qsar/QSARDescriptorTests.java,v
retrieving revision 1.6
retrieving revision 1.7
diff -u -r1.6 -r1.7
--- QSARDescriptorTests.java	29 Nov 2004 11:02:17 -0000	1.6
+++ QSARDescriptorTests.java	29 Nov 2004 13:29:08 -0000	1.7
@@ -51,6 +51,7 @@
 	suite.addTest(ProtonTotalPartialChargeDescriptorTest.suite());
 	suite.addTest(EffectivePolarizabilityDescriptorTest.suite());
 	suite.addTest(HBondAcceptorCountDescriptorTest.suite());
+	suite.addTest(HBondDonorCountDescriptorTest.suite());
         return suite;
     }