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 BARSingleTopologyTest extends AlgorithmsTest {
45
46 /**
47 * Tests BAR script with nw input.
48 */
49 @Test
50 public void testBAR() {
51
52 if (!ffxOpenMM) {
53 return;
54 }
55
56 // Set-up the input arguments for the script.
57 String filepath = getResourcePath("testBar/singleTopology/dimethylphosphate.10.xyz");
58 String[] args = {"-t", "298", "--nw", "8", "--ac", "1-13", filepath};
59 binding.setVariable("args", args);
60 // Evaluate the script.
61 BAR bar = new BAR(binding).run();
62 algorithmsScript = bar;
63
64 System.out.println("after run");
65 double expectedFepFor = -54.3012;
66 double actualFepFor = bar.getFepFor();
67 Assert.assertEquals(expectedFepFor, actualFepFor, 0.2);
68
69 double expectedFepBack = -52.9186;
70 double actualFepBack = bar.getFepBack();
71 Assert.assertEquals(expectedFepBack, actualFepBack, 0.2);
72
73 double expectedhFor = -32.0327;
74 double actualhFor = bar.gethFor();
75 Assert.assertEquals(expectedhFor, actualhFor, 7);
76
77 double expectedhBack = 52.9186;
78 double actualhBack = bar.gethBack();
79 Assert.assertEquals(expectedhBack, actualhBack, 0.1);
80
81 double expectedhBAR = 14.6302;
82 double actualhBAR = bar.gethBAR();
83 Assert.assertEquals(expectedhBAR, actualhBAR, 1);
84
85 double expectedsFor = 0.0771;
86 double actualsFor = bar.getsFor();
87 Assert.assertEquals(expectedsFor, actualsFor, 0.05);
88
89 double expectedsBack = 0.3552;
90 double actualsBack = bar.getsBack();
91 Assert.assertEquals(expectedsBack, actualsBack, 0.001);
92
93 double expectedsBAR = 0.2280;
94 double actualsBAR = bar.getsBAR();
95 Assert.assertEquals(expectedsBAR, actualsBAR, 0.01);
96
97 double expectedBARIteration = -53.3234;
98 double actualBARIteration = bar.getBarEnergy();
99 Assert.assertEquals(expectedBARIteration, actualBARIteration, 0.1);
100
101 double expectedBARBootstrap = -53.3224;
102 double actualBARBootstrap = bar.getBarEnergyBS();
103 Assert.assertEquals(expectedBARBootstrap, actualBARBootstrap, 0.2);
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 }