1 // ******************************************************************************
2 //
3 // Title: Force Field X.
4 // Description: Force Field X - Software for Molecular Biophysics.
5 // Copyright: Copyright (c) Michael J. Schnieders 2001-2025.
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.commands;
39
40 import static org.junit.Assert.assertEquals;
41 import static org.junit.Assert.assertNotNull;
42 import static org.junit.Assert.assertTrue;
43
44 import ffx.potential.parameters.BioType;
45 import ffx.potential.utils.PotentialTest;
46 import java.util.List;
47 import org.junit.Test;
48
49 /** Test the Biotype command. */
50 public class BiotypeTest extends PotentialTest {
51
52 @Test
53 public void testBiotype() {
54 // Set-up the input arguments for the Biotype command.
55 String[] args = {
56 "--name", "ACE",
57 getResourcePath("acetanilide.xyz")
58 };
59
60 binding.setVariable("args", args);
61
62 // Create and evaluate the command.
63 Biotype biotype = new Biotype(binding).run();
64 potentialScript = biotype;
65
66 // Check the Biotype results.
67 List<BioType> bioTypes = biotype.getBioTypes();
68 assertNotNull(bioTypes);
69 assertEquals(19, bioTypes.size());
70 BioType bioType = bioTypes.get(0);
71 assertTrue(" Check the value of the first Biotype.",
72 bioType.toString().trim().equalsIgnoreCase(
73 "biotype 1 C0 \"ACE\" 405 C1 C5 N0"));
74
75 try {
76 assertEquals(bioTypes, binding.getVariable("bioTypes"));
77 } catch (Exception e) {
78 // Variable is not present.
79 }
80 }
81
82 @Test
83 public void testBiotypeHelp() {
84 // Set-up the input arguments for the Biotype command.
85 String[] args = {"-h"};
86 binding.setVariable("args", args);
87
88 // Create and evaluate the command.
89 Biotype biotype = new Biotype(binding).run();
90 potentialScript = biotype;
91 }
92 }