1 //******************************************************************************
2 //
3 // Title: Force Field X.
4 // Description: Force Field X - Software for Molecular Biophysics.
5 // Copyright: Copyright (c) Michael J. Schnieders 2001-2023.
6 //
7 // This file is part of Force Field X.
8 //
9 // Force Field X is free software; you can redistribute it and/or modify it
10 // under the terms of the GNU General Public License version 3 as published by
11 // the Free Software Foundation.
12 //
13 // Force Field X is distributed in the hope that it will be useful, but WITHOUT
14 // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
15 // FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
16 // details.
17 //
18 // You should have received a copy of the GNU General Public License along with
19 // Force Field X; if not, write to the Free Software Foundation, Inc., 59 Temple
20 // Place, Suite 330, Boston, MA 02111-1307 USA
21 //
22 // Linking this library statically or dynamically with other modules is making a
23 // combined work based on this library. Thus, the terms and conditions of the
24 // GNU General Public License cover the whole combination.
25 //
26 // As a special exception, the copyright holders of this library give you
27 // permission to link this library with independent modules to produce an
28 // executable, regardless of the license terms of these independent modules, and
29 // to copy and distribute the resulting executable under terms of your choice,
30 // provided that you also meet, for each linked independent module, the terms
31 // and conditions of the license of that module. An independent module is a
32 // module which is not derived from or based on this library. If you modify this
33 // library, you may extend this exception to your version of the library, but
34 // you are not obligated to do so. If you do not wish to do so, delete this
35 // exception statement from your version.
36 //
37 //******************************************************************************
38 package ffx.algorithms.groovy;
39
40 import ffx.algorithms.misc.AlgorithmsTest;
41 import ffx.numerics.estimator.MultistateBennettAcceptanceRatio;
42 import org.junit.Assert;
43 import org.junit.Test;
44
45 public class MBARFilesTest extends AlgorithmsTest {
46
47 /**
48 * Tests MBAR groovy script that reads in MBAR files.
49 */
50 @Test
51 public void testMBARFiles() {
52 if (!ffxOpenMM) {
53 return;
54 }
55 String filepath = getResourcePath("testBar/mbarFiles");
56 String[] args = {"--seed", "zeros", "--nb", "0", filepath};
57 binding.setVariable("args", args);
58
59 MBAR mbar = new MBAR(binding).run();
60 Assert.assertNotNull(mbar);
61
62 // Check the results
63 MultistateBennettAcceptanceRatio mbarEstimator = mbar.mbar;
64 Assert.assertNotNull(mbarEstimator);
65
66 double sum = mbarEstimator.getTotalFreeEnergyDifference();
67 Assert.assertEquals(72.7092, sum, 1e-2);
68 }
69 }