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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  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  }