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.potential.groovy;
39
40 import static org.junit.Assert.assertEquals;
41
42 import ffx.potential.utils.PotentialTest;
43 import org.junit.Before;
44 import org.junit.Test;
45
46 /** Test the Energy script. */
47 public class PrepareSpaceGroupsTest extends PotentialTest {
48
49 @Before
50 public void before() {
51 binding.setVariable("baseDir", registerTemporaryDirectory().toFile());
52 }
53
54 @Test
55 public void testPrepareSpaceGroupHelp() {
56 // Set-up the input arguments for the PrepareSpaceGroups script.
57 String[] args = {"-h"};
58 binding.setVariable("args", args);
59
60 // Construct and evaluate the script.
61 PrepareSpaceGroups prepareSpaceGroups = new PrepareSpaceGroups(binding).run();
62 potentialScript = prepareSpaceGroups;
63
64 // Check the PrepareSpaceGroup results.
65 assertEquals(0, prepareSpaceGroups.numberCreated);
66 }
67
68 @Test
69 public void testPrepareSpaceGroups() {
70 // Set-up the input arguments for the PrepareSpaceGroups script.
71 String filepath = getResourcePath("paracetamol.xyz");
72 String[] args = {filepath};
73 binding.setVariable("args", args);
74
75 // Construct and evaluate the script.
76 PrepareSpaceGroups prepareSpaceGroups = new PrepareSpaceGroups(binding).run();
77 potentialScript = prepareSpaceGroups;
78
79 // Check the PrepareSpaceGroup results.
80 assertEquals(230, prepareSpaceGroups.numberCreated);
81
82 }
83
84 @Test
85 public void testPrepareSpaceGroupsAChiral() {
86 // Set-up the input arguments for the PrepareSpaceGroups script.
87 String filepath = getResourcePath("paracetamol.xyz");
88 String[] args = {"-a", filepath};
89 binding.setVariable("args", args);
90
91 // Construct and evaluate the script.
92 PrepareSpaceGroups prepareSpaceGroups = new PrepareSpaceGroups(binding).run();
93 potentialScript = prepareSpaceGroups;
94
95 // Check the PrepareSpaceGroup results.
96 assertEquals(165, prepareSpaceGroups.numberCreated);
97 }
98
99 @Test
100 public void testPrepareSpaceGroupsChiral() {
101 // Set-up the input arguments for the PrepareSpaceGroups script.
102 String filepath = getResourcePath("paracetamol.xyz");
103 String[] args = {"-c", filepath};
104 binding.setVariable("args", args);
105
106 // Construct and evaluate the script.
107 PrepareSpaceGroups prepareSpaceGroups = new PrepareSpaceGroups(binding).run();
108 potentialScript = prepareSpaceGroups;
109
110 // Check the PrepareSpaceGroup results.
111 assertEquals(65, prepareSpaceGroups.numberCreated);
112 }
113 }