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 Cart2FracTest extends PotentialTest {
48
49 @Test
50 public void testCart2Frac() {
51 // Set-up the input arguments for the Cart2Frac script.
52 String[] args = {getResourcePath("acetanilide.xyz")};
53 binding.setVariable("args", args);
54 binding.setVariable("baseDir", registerTemporaryDirectory().toFile());
55
56 // Create and evaluate the script.
57 Cart2Frac cart2Frac = new Cart2Frac(binding).run();
58 potentialScript = cart2Frac;
59
60 // Pull out the Cart2Frac results to check.
61 double[][][] cart = cart2Frac.getCart();
62 assertNotNull(cart);
63 assertEquals(19, cart[0].length);
64 assertEquals(7.98011035, cart[0][0][0], 1.0e-6);
65 assertEquals(0.70504091, cart[0][0][1], 1.0e-6);
66 assertEquals(0.99860734, cart[0][0][2], 1.0e-6);
67
68 double[][][] frac = cart2Frac.getFrac();
69 assertNotNull(frac);
70 assertEquals(19, frac[0].length);
71 assertEquals(0.4063192642, frac[0][0][0], 1.0e-6);
72 assertEquals(0.0743478761, frac[0][0][1], 1.0e-6);
73 assertEquals(0.1251544479, frac[0][0][2], 1.0e-6);
74
75 // Check that the Cart2Frac variables are available via the Binding.
76 assertEquals(cart, binding.getVariable("cart"));
77 assertEquals(frac, binding.getVariable("frac"));
78 }
79
80 @Test
81 public void testCart2FractHelp() {
82 // Set-up the input arguments for the Cart2Frac script.
83 String[] args = {"-h"};
84 binding.setVariable("args", args);
85
86 // Create and evaluate the script.
87 Cart2Frac cart2Frac = new Cart2Frac(binding).run();
88 potentialScript = cart2Frac;
89 }
90 }