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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.algorithms.groovy;
39  
40  import static org.junit.Assert.assertEquals;
41  
42  import ffx.algorithms.dynamics.MolecularDynamicsOpenMM;
43  import ffx.algorithms.misc.AlgorithmsTest;
44  import java.util.Arrays;
45  import java.util.Collection;
46  import org.junit.Before;
47  import org.junit.Test;
48  import org.junit.runner.RunWith;
49  import org.junit.runners.Parameterized;
50  import org.junit.runners.Parameterized.Parameters;
51  
52  /** @author Hernan V Bernabe */
53  @RunWith(Parameterized.class)
54  public class DynamicsOpenMMRESPANVETest extends AlgorithmsTest {
55  
56    private String info;
57    private String filename;
58    private double startingTotalEnergy;
59    private double totalEnergyTolerance = 5.0;
60  
61    public DynamicsOpenMMRESPANVETest(String info, String filename, double startingTotalEnergy) {
62      this.info = info;
63      this.filename = filename;
64      this.startingTotalEnergy = startingTotalEnergy;
65    }
66  
67    @Parameters
68    public static Collection<Object[]> data() {
69      return Arrays.asList(
70          new Object[][] {
71              {
72                  "System OpenMM RESPA NVE", // info
73                  "waterbox_eq.xyz", // filename
74                  -24936.9565 // startingTotalEnergy
75              }
76          });
77    }
78  
79    @Before
80    public void before() {
81      System.setProperty("platform", "omm");
82    }
83  
84    @Test
85    public void testDynamicsOpenMMRESPANVE() {
86      if (!ffxOpenMM) {
87        return;
88      }
89  
90      // Set-up the input arguments for the script.
91      String[] args = {
92          "-n", "10",
93          "-z", "1",
94          "-t", "298.15",
95          "-i", "RESPA",
96          "-b", "Adiabatic",
97          "-r", "0.001",
98          "--mdE", "OpenMM",
99          getResourcePath(filename)
100     };
101     binding.setVariable("args", args);
102 
103     // Construct and evaluate the script.
104     Dynamics dynamics = new Dynamics(binding).run();
105     algorithmsScript = dynamics;
106 
107     MolecularDynamicsOpenMM molDyn = (MolecularDynamicsOpenMM) dynamics.getMolecularDynamics();
108 
109     // Assert that the end total energy is within the threshold for the dynamics trajectory.
110     assertEquals(
111         info + "End total energy for OpenMM RESPA integrator under the NVE ensemble",
112         startingTotalEnergy,
113         molDyn.getTotalEnergy(),
114         totalEnergyTolerance);
115   }
116 }