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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
49
50 @Test
51 public void testBARFiles() {
52
53 if (!ffxOpenMM) {
54 return;
55 }
56
57
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
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
112 BAR bar = new BAR(binding).run();
113 algorithmsScript = bar;
114 }
115
116 }