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
43 import ffx.potential.utils.PotentialTest;
44 import org.junit.Test;
45
46 /** Test the Cart2Frac script. */
47 public class MoveIntoUnitCellTest extends PotentialTest {
48
49 @Test
50 public void testMoveIntoUnitCell() {
51 // Set-up the input arguments for the MoveIntoUnitCell script.
52 String filepath = getResourcePath("watertiny.xyz");
53 String[] args = {filepath};
54 binding.setVariable("args", args);
55 binding.setVariable("baseDir", registerTemporaryDirectory().toFile());
56
57 // Contruct and evaluate the MoveIntoUnitCell script.
58 MoveIntoUnitCell moveIntoUnitCell = new MoveIntoUnitCell(binding).run();
59 potentialScript = moveIntoUnitCell;
60
61 // Pull out the Cart2Frac results to check.
62 double[][] origCoordinates = moveIntoUnitCell.origCoordinates;
63 assertNotNull(origCoordinates);
64 assertEquals(81, origCoordinates.length);
65 double tolerance = 1.0e-6;
66 assertEquals(-0.382446, origCoordinates[6][0], tolerance);
67 assertEquals(1.447602, origCoordinates[6][1], tolerance);
68 assertEquals(-0.456106, origCoordinates[6][2], tolerance);
69
70 double[][] unitCellCoordinates = moveIntoUnitCell.unitCellCoordinates;
71 assertNotNull(unitCellCoordinates);
72 assertEquals(81, unitCellCoordinates.length);
73 assertEquals(8.93905400, unitCellCoordinates[6][0], tolerance);
74 assertEquals(1.44760200, unitCellCoordinates[6][1], tolerance);
75 assertEquals(8.86539400, unitCellCoordinates[6][2], tolerance);
76 }
77
78 @Test
79 public void testMoveIntoUnitCellHelp() {
80 // Set-up the input arguments for the MoveIntoUnitCell script.
81 String[] args = {"-h"};
82 binding.setVariable("args", args);
83
84 // Contruct and evaluate the MoveIntoUnitCell script.
85 MoveIntoUnitCell moveIntoUnitCell = new MoveIntoUnitCell(binding).run();
86 potentialScript = moveIntoUnitCell;
87 }
88 }