1 /* Copyright (C) 2007  Federico
2  *
3  * Contact: cdk-devel@lists.sourceforge.net
4  *
5  * This program is free software; you can redistribute it and/or
6  * modify it under the terms of the GNU Lesser General Public License
7  * as published by the Free Software Foundation; either version 2.1
8  * of the License, or (at your option) any later version.
9  *
10  * This program is distributed in the hope that it will be useful,
11  * but WITHOUT ANY WARRANTY; without even the implied warranty of
12  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
13  * GNU Lesser General Public License for more details.
14  *
15  * You should have received a copy of the GNU Lesser General Public License
16  * along with this program; if not, write to the Free Software
17  * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
18  */
19 package org.openscience.cdk.qsar.descriptors.molecular;
20 
21 import java.io.InputStream;
22 
23 import org.junit.Assert;
24 import org.junit.Before;
25 import org.junit.Test;
26 import org.openscience.cdk.AtomContainer;
27 import org.openscience.cdk.interfaces.IAtomContainer;
28 import org.openscience.cdk.io.MDLV2000Reader;
29 import org.openscience.cdk.qsar.DescriptorValue;
30 import org.openscience.cdk.qsar.result.DoubleArrayResult;
31 
32 /**
33  * @cdk.module test-qsarmolecular
34  */
35 public class AutocorrelationDescriptorMassTest extends MolecularDescriptorTest {
36 
AutocorrelationDescriptorMassTest()37     public AutocorrelationDescriptorMassTest() {
38         super();
39     }
40 
41     @Before
setUp()42     public void setUp() throws Exception {
43         setDescriptor(AutocorrelationDescriptorMass.class);
44     }
45 
46     @Test
test1()47     public void test1() throws Exception {
48         String filename = "data/mdl/clorobenzene.mol";
49         InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
50         MDLV2000Reader reader = new MDLV2000Reader(ins);
51         IAtomContainer container = reader.read(new AtomContainer());
52         DescriptorValue count = new AutocorrelationDescriptorMass().calculate(container);
53         Assert.assertEquals(5, count.getValue().length());
54         Assert.assertTrue(count.getValue() instanceof DoubleArrayResult);
55         DoubleArrayResult result = (DoubleArrayResult) count.getValue();
56         for (int i = 0; i < 5; i++) {
57             Assert.assertFalse(Double.isNaN(result.get(i)));
58             Assert.assertTrue(0.0 != result.get(i));
59         }
60     }
61 
62 }
63