1   // ******************************************************************************
2   //
3   // Title:       Force Field X.
4   // Description: Force Field X - Software for Molecular Biophysics.
5   // Copyright:   Copyright (c) Michael J. Schnieders 2001-2023.
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
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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
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36  //
37  // ******************************************************************************
38  package ffx.potential.groovy;
39  
40  import ffx.potential.groovy.XYZtoQE;
41  import ffx.potential.utils.PotentialTest;
42  import org.junit.Test;
43  
44  /**
45   * Tests test.XYZtoQE command to test saving an XYZ file to QE format.
46   *
47   * @author Aaron J. Nessler
48   */
49  
50  public class XYZtoQETest extends PotentialTest {
51  
52    /** Tests the XYZtoQE script. */
53    @Test
54    public void testXYZtoQE() {
55      // Set-up the input arguments for the SaveAsPDB script.
56      String filepath = getResourcePath("cbz.xyz");
57      String[] args = {filepath};
58      binding.setVariable("args", args);
59      binding.setVariable("baseDir", registerTemporaryDirectory().toFile());
60  
61      // Construct and evaluate the XYZtoQE script.
62      XYZtoQE xyzToQE = new XYZtoQE(binding).run();
63      potentialScript = xyzToQE;
64      // TODO validate output.
65    }
66  
67    @Test
68    public void testXYZtoQEHelp() {
69      // Set-up the input arguments for the XYZtoQE script.
70      String[] args = {"-h"};
71      binding.setVariable("args", args);
72  
73      // Construct and evaluate the XYZtoQE script.
74      XYZtoQE xyzToQE = new XYZtoQE(binding).run();
75      potentialScript = xyzToQE;
76    }
77  }