1 package ffx.algorithms.groovy;
2
3 import ffx.algorithms.misc.AlgorithmsTest;
4 import org.junit.Assert;
5 import org.junit.Test;
6
7 public class GenZTest extends AlgorithmsTest{
8
9 @Test
10 public void testGenZ(){
11 if (!ffxOpenMM) {
12 return;
13 }
14
15 String filepath = getResourcePath("DEHK.genz.pdb");
16 String[] args = {"--tR", "--pH", "7.0", "--rEE", "2.0", "--kPH 2.0", "-O","--pKa", filepath};
17 binding.setVariable("args", args);
18
19 GenZ genZ = new GenZ(binding).run();
20 algorithmsScript = genZ;
21
22 double expectedAspPop = 1.00;
23 double actualAspPop = genZ.getPopulationArray()[0][0];
24 Assert.assertEquals(expectedAspPop, actualAspPop, 0.0001);
25
26 double expectedAshPop = 0.00;
27 double actualAshPop = genZ.getPopulationArray()[0][1];
28 Assert.assertEquals(expectedAshPop, actualAshPop, 0.0001);
29
30 double expectedGluPop = 1.00;
31 double actualGluPop = genZ.getPopulationArray()[1][0];
32 Assert.assertEquals(expectedGluPop, actualGluPop, 0.0001);
33
34 double expectedGlhPop = 0.00;
35 double actualGlhPop = genZ.getPopulationArray()[1][1];
36 Assert.assertEquals(expectedGlhPop, actualGlhPop, 0.0001);
37
38 double expectedHisPop = 0.00;
39 double actualHisPop = genZ.getPopulationArray()[2][0];
40 Assert.assertEquals(expectedHisPop, actualHisPop, 0.001);
41
42 double expectedHiePop = 0.285801;
43 double actualHiePop = genZ.getPopulationArray()[2][1];
44 Assert.assertEquals(expectedHiePop, actualHiePop, 0.001);
45
46 double expectedHidPop = 0.714199;
47 double actualHidPop = genZ.getPopulationArray()[2][1];
48 Assert.assertEquals(expectedHidPop, actualHidPop, 0.001);
49
50 double expectedLysPop = 1.00;
51 double actualLysPop = genZ.getPopulationArray()[3][0];
52 Assert.assertEquals(expectedLysPop, actualLysPop, 0.0001);
53
54 double expectedLydPop = 0.00;
55 double actualLydPop = genZ.getPopulationArray()[3][1];
56 Assert.assertEquals(expectedLydPop, actualLydPop, 0.0001);
57
58 }
59
60 @Test
61 public void testGenZHelp() {
62 String[] args = {"-h"};
63 binding.setVariable("args", args);
64
65
66 GenZ genZ = new GenZ(binding).run();
67 algorithmsScript = genZ;
68 }
69 }