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.algorithms.groovy;
39
40 import static org.junit.Assert.assertEquals;
41
42 import ffx.algorithms.dynamics.MolecularDynamics;
43 import ffx.algorithms.misc.AlgorithmsTest;
44 import java.util.Arrays;
45 import java.util.Collection;
46 import org.junit.Test;
47 import org.junit.runner.RunWith;
48 import org.junit.runners.Parameterized;
49 import org.junit.runners.Parameterized.Parameters;
50
51 /**
52 * Test NVT dynamics on a waterbox.
53 *
54 * @author Hernan V. Bernabe
55 */
56 @RunWith(Parameterized.class)
57 public class DynamicsNVTTest extends AlgorithmsTest {
58
59 private String info;
60 private String filename;
61 private double finalTemp;
62 private double tempTolerance = 0.01;
63 private double endTotalEnergy;
64 private double energyTolerance = 0.01;
65
66 public DynamicsNVTTest(String info, String filename, double finalTemp, double endTotalEnergy) {
67 this.info = info;
68 this.filename = filename;
69 this.finalTemp = finalTemp;
70 this.endTotalEnergy = endTotalEnergy;
71 }
72
73 @Parameters
74 public static Collection<Object[]> data() {
75 return Arrays.asList(
76 new Object[][] {
77 {
78 "Water Box NVT", // info
79 "waterbox_eq.xyz", // filename
80 296.18798, // Final temperature.
81 -24952.08001403058 // Final total energy
82 }
83 });
84 }
85
86 @Test
87 public void testDynamicsNVT() {
88
89 // Set-up the input arguments for the script.
90 String[] args = {
91 "-n", "10",
92 "-t", "298.15",
93 "-i", "VelocityVerlet",
94 "-b", "Bussi",
95 "-r", "0.001",
96 getResourcePath(filename)
97 };
98 binding.setVariable("args", args);
99
100 // Construct and evaluate the script.
101 Dynamics dynamics = new Dynamics(binding).run();
102 algorithmsScript = dynamics;
103 MolecularDynamics molDyn = dynamics.getMolecularDynamics();
104
105 // Assert that temperature is within tolerance at the end of the dynamics trajectory.
106 assertEquals(info + " End temperature for NVT test", finalTemp, molDyn.getTemperature(),
107 tempTolerance);
108
109 // Assert that the end total energy is withing the tolerance at the end of the dynamics
110 // trajectory.
111 assertEquals(info + " End total energy for NVT test and set random seed",
112 endTotalEnergy, molDyn.getTotalEnergy(), energyTolerance);
113 }
114 }