1 // ******************************************************************************
2 //
3 // Title: Force Field X.
4 // Description: Force Field X - Software for Molecular Biophysics.
5 // Copyright: Copyright (c) Michael J. Schnieders 2001-2024.
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 org.junit.Assert;
42 import org.junit.Test;
43
44 /**
45 * Tests Minimize command to determine if the resulting potential energies with the -e and -I flags
46 * works properly.
47 *
48 * @author Aaron J. Nessler
49 * @author Mallory R. Tollefson
50 */
51 public class MinimizeTest extends AlgorithmsTest {
52
53 /** Tests convergence criteria flag of the minimize class. */
54 @Test
55 public void testMinimizeConvergenceCriteria() {
56 // Set-up the input arguments for the script.
57 String[] args = {"-e", "2", getResourcePath("5awl.pdb")};
58 binding.setVariable("args", args);
59 binding.setVariable("baseDir", registerTemporaryDirectory().toFile());
60
61 // Evaluate the script.
62 Minimize minimize = new Minimize(binding).run();
63 algorithmsScript = minimize;
64
65 double expectedTotalPotential = -279.09055265229296; // -279.9605291685508
66 double actualTotalPotential =
67 minimize.getPotentials().get(minimize.getPotentials().size() - 1).getTotalEnergy();
68 Assert.assertEquals(expectedTotalPotential, actualTotalPotential, 1E-8);
69 }
70
71 @Test
72 public void testMinimizeHelp() {
73 // Set-up the input arguments for the Biotype script.
74 String[] args = {"-h"};
75 binding.setVariable("args", args);
76
77 // Evaluate the script.
78 Minimize minimize = new Minimize(binding).run();
79 algorithmsScript = minimize;
80 }
81
82 /** Tests the iterations flag of the minimize class. */
83 @Test
84 public void testMinimizeIterations() {
85 // Set-up the input arguments for the script.
86 String[] args = {"-I", "5", getResourcePath("5awl.pdb")};
87 binding.setVariable("args", args);
88 binding.setVariable("baseDir", registerTemporaryDirectory().toFile());
89
90 // Evaluate the script.
91 Minimize minimize = new Minimize(binding).run();
92 algorithmsScript = minimize;
93
94 double expectedTotalPotential = -263.97288977384085; // -264.6944689980441;
95 double actualTotalPotential =
96 minimize.getPotentials().get(minimize.getPotentials().size() - 1).getTotalEnergy();
97 Assert.assertEquals(expectedTotalPotential, actualTotalPotential, 1E-8);
98 }
99 }