1 /* Copyright (C) 2007  Egon Willighagen <egonw@users.sf.net>
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 org.junit.Assert;
22 import org.junit.Before;
23 import org.junit.Test;
24 import org.openscience.cdk.CDKTestCase;
25 import org.openscience.cdk.DefaultChemObjectBuilder;
26 import org.openscience.cdk.interfaces.IAtom;
27 import org.openscience.cdk.interfaces.IBond;
28 import org.openscience.cdk.interfaces.IAtomContainer;
29 
30 /**
31  * @cdk.module test-qsarmolecular
32  */
33 public class ChiIndexUtilsTest extends CDKTestCase {
34 
35     DefaultChemObjectBuilder builder;
36 
ChiIndexUtilsTest()37     public ChiIndexUtilsTest() {}
38 
39     @Before
setup()40     public void setup() {
41         builder = (DefaultChemObjectBuilder) DefaultChemObjectBuilder.getInstance();
42     }
43 
44     @Test
testDeltaVSulphurSO()45     public void testDeltaVSulphurSO() {
46         IAtom s = builder.newInstance(IAtom.class, "S");
47         IAtom o = builder.newInstance(IAtom.class, "O");
48         IBond b = builder.newInstance(IBond.class, s, o);
49         b.setOrder(IBond.Order.DOUBLE);
50 
51         IAtomContainer m = builder.newInstance(IAtomContainer.class);
52         m.addAtom(s);
53         m.addAtom(o);
54         m.addBond(b);
55 
56         double deltav = ChiIndexUtils.deltavSulphur(s, m);
57         Assert.assertEquals(1.33, deltav, 0.01);
58     }
59 
60     @Test
testDeltaVSulphurSO2()61     public void testDeltaVSulphurSO2() {
62         IAtom s = builder.newInstance(IAtom.class, "S");
63         IAtom o1 = builder.newInstance(IAtom.class, "O");
64         IAtom o2 = builder.newInstance(IAtom.class, "O");
65         IBond b1 = builder.newInstance(IBond.class, s, o1);
66         IBond b2 = builder.newInstance(IBond.class, s, o2);
67         b1.setOrder(IBond.Order.DOUBLE);
68         b2.setOrder(IBond.Order.DOUBLE);
69 
70         IAtomContainer m = builder.newInstance(IAtomContainer.class);
71         m.addAtom(s);
72         m.addAtom(o1);
73         m.addBond(b1);
74         m.addAtom(o2);
75         m.addBond(b2);
76 
77         double deltav = ChiIndexUtils.deltavSulphur(s, m);
78         Assert.assertEquals(2.67, deltav, 0.01);
79     }
80 
81 }
82