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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 ffx.algorithms.misc.AlgorithmsTest;
41  import org.junit.Assert;
42  import org.junit.Test;
43  
44  public class BARFilesTest extends AlgorithmsTest {
45  
46  
47    /**
48     * Tests BAR script with tinker bar files input.
49     */
50    @Test
51    public void testBARFiles() {
52  
53      if (!ffxOpenMM) {
54        return;
55      }
56  
57      // Set-up the input arguments for the script.
58      String filepath = getResourcePath("testBar/singleTopology/dimethylphosphate.100.xyz");
59      String[] args = {"-t", "298", "--nw", "8", "--ac", "1-13", "--utb", filepath};
60      binding.setVariable("args", args);
61      // Evaluate the script.
62      BAR bar = new BAR(binding).run();
63      algorithmsScript = bar;
64  
65      double expectedFepFor = -115.4001;
66      double actualFepFor = bar.getFepFor();
67      Assert.assertEquals(expectedFepFor, actualFepFor, 0.5);
68  
69      double expectedFepBack = -118.6607;
70      double actualFepBack = bar.getFepBack();
71      Assert.assertEquals(expectedFepBack, actualFepBack, 0.5);
72  
73      double expectedhFor = -157.1466;
74      double actualhFor = bar.gethFor();
75      Assert.assertEquals(expectedhFor, actualhFor, 50);
76  
77      double expectedhBack = 123.5150;
78      double actualhBack = bar.gethBack();
79      Assert.assertEquals(expectedhBack, actualhBack, 90);
80  
81      double expectedhBAR = -29.0062;
82      double actualhBAR = bar.gethBAR();
83      Assert.assertEquals(expectedhBAR, actualhBAR, 4);
84  
85      double expectedsFor = -0.1401;
86      double actualsFor = bar.getsFor();
87      Assert.assertEquals(expectedsFor, actualsFor, 0.15);
88  
89      double expectedsBack = 0.8127;
90      double actualsBack = bar.getsBack();
91      Assert.assertEquals(expectedsBack, actualsBack, 0.3);
92  
93      double expectedsBAR = 0.2958;
94      double actualsBAR = bar.getsBAR();
95      Assert.assertEquals(expectedsBAR, actualsBAR, 0.1);
96  
97      double expectedBARIteration = -117.1754;
98      double actualBARIteration = bar.getBarEnergy();
99      Assert.assertEquals(expectedBARIteration, actualBARIteration, 0.5);
100 
101     double expectedBARBootstrap = -117.1464;
102     double actualBARBootstrap = bar.getBarEnergyBS();
103     Assert.assertEquals(expectedBARBootstrap, actualBARBootstrap, 0.3);
104   }
105 
106   @Test
107   public void testBARHelp() {
108     String[] args = {"-h"};
109     binding.setVariable("args", args);
110 
111     // Evaluate the script.
112     BAR bar = new BAR(binding).run();
113     algorithmsScript = bar;
114   }
115 
116 }