[Cdk-commits] CVS: cdk/src/org/openscience/cdk/test/qsar EccentricConnectivityIndexDescriptorTest.java,NONE,1.1 QSARDescriptorTests.java,1.34,1.35

[Rajarshi G. <raj...@us...>]

Update of /cvsroot/cdk/cdk/src/org/openscience/cdk/test/qsar
In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv1239/src/org/openscience/cdk/test/qsar

Modified Files:
	QSARDescriptorTests.java 
Added Files:
	EccentricConnectivityIndexDescriptorTest.java 
Log Message:
Added the code and associated test for the Eccentric Connectivity descriptor and updated the references

--- NEW FILE: EccentricConnectivityIndexDescriptorTest.java ---
/* 
 * Copyright (C) 2004-2005  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 org.openscience.cdk.qsar.result.*;
import junit.framework.Test;
import junit.framework.TestCase;
import junit.framework.TestSuite;
import org.openscience.cdk.AtomContainer;
import org.openscience.cdk.Molecule;
import org.openscience.cdk.exception.CDKException;

import org.openscience.cdk.ChemFile;
import org.openscience.cdk.ChemObject;
import org.openscience.cdk.Molecule;
import org.openscience.cdk.test.CDKTestCase;
import org.openscience.cdk.io.ChemObjectReader;
import org.openscience.cdk.io.ReaderFactory;
import org.openscience.cdk.tools.manipulator.ChemFileManipulator;
import org.openscience.cdk.qsar.result.*;
import java.io.*;

/**
 * TestSuite that runs all QSAR tests.
 *
 * @cdk.module test
 */

public class EccentricConnectivityIndexDescriptorTest extends CDKTestCase {

    public EccentricConnectivityIndexDescriptorTest() {}

    public static Test suite() {
        return new TestSuite(EccentricConnectivityIndexDescriptorTest.class);
    }

    public void testEccentricConnectivityIndex() throws ClassNotFoundException, CDKException, java.lang.Exception {
        String filename = "data/gravindex.hin";
        File input = new File(filename);
        ChemObjectReader reader = new ReaderFactory().createReader(new FileReader(input));
        ChemFile content = (ChemFile)reader.read((ChemObject)new ChemFile());
        AtomContainer[] c = ChemFileManipulator.getAllAtomContainers(content);
        AtomContainer ac = c[0];

        Descriptor descriptor = new EccentricConnectivityIndexDescriptor();
        IntegerResult retval = (IntegerResult)descriptor.calculate(ac).getValue();
        System.out.println(retval.intValue());

        assertEquals(254, retval.intValue(), 0);
    }
}


Index: QSARDescriptorTests.java
===================================================================
RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/test/qsar/QSARDescriptorTests.java,v
retrieving revision 1.34
retrieving revision 1.35
diff -u -r1.34 -r1.35
--- QSARDescriptorTests.java	1 Mar 2005 15:05:37 -0000	1.34
+++ QSARDescriptorTests.java	19 Mar 2005 21:29:21 -0000	1.35
@@ -79,6 +79,7 @@
         suite.addTest(PiContactDetectionDescriptorTest.suite());
         suite.addTest(PeriodicTablePositionDescriptorTest.suite());
 	suite.addTest(AtomHybridizationDescriptorTest.suite());
+	suite.addTest(EccentricConnectivityIndexDescriptorTest.suite());
         return suite;
     }