1 // ******************************************************************************
2 //
3 // Title: Force Field X.
4 // Description: Force Field X - Software for Molecular Biophysics.
5 // Copyright: Copyright (c) Michael J. Schnieders 2001-2025.
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
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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.xray;
39
40 import ffx.algorithms.misc.AlgorithmsTest;
41 import ffx.xray.commands.ManyBody;
42 import org.junit.Test;
43
44 import static org.junit.Assert.assertEquals;
45
46 /**
47 * Tests X-Ray many body optimization and the X-Ray many body groovy script under varying
48 * parameters.
49 *
50 * @author Mallory R. Tollefson
51 */
52 public class XRayManyBodyTest extends AlgorithmsTest {
53
54 @Test
55 public void testManyBodyGlobal() {
56 // Set-up the input arguments for the script.
57 String[] args = {
58 "-a", "2", // All with rotamer elimination
59 "-L", "2", // Richardson rotamer library
60 "--sR", "1", // Start Residue 1
61 "--fR", "5", // Last Residue 5
62 "--eR", getResourcePath("2DRM.restart"),
63 getResourcePath("2DRM.pdb"),
64 getResourcePath("2DRM.cif")
65 };
66 binding.setVariable("args", args);
67 binding.setVariable("baseDir", registerTemporaryDirectory().toFile());
68
69 // Construct and evaluate the ManyBody script.
70 ManyBody manyBody = new ManyBody(binding).run();
71 algorithmsScript = manyBody;
72
73 // Target is lowered by ~30.
74 double actualInitialEnergy = manyBody.getInitialTargetEnergy();
75 double actualFinalEnergy = manyBody.getFinalTargetEnergy();
76 double expectedInitialEnergy = 6177.457854769329;
77 double expectedFinalEnergy = 6177.0459797797575;
78
79 double tol = 1.0;
80 assertEquals(" Initial Energy", expectedInitialEnergy, actualInitialEnergy, tol);
81 assertEquals(" Final Energy", expectedFinalEnergy, actualFinalEnergy, tol);
82 }
83
84 @Test
85 public void testManyBodyHelp() {
86 // Set-up the input arguments for the Biotype script.
87 String[] args = {"-h"};
88 binding.setVariable("args", args);
89
90 // Construct and evaluate the ManyBody script.
91 ManyBody manyBody = new ManyBody(binding).run();
92 algorithmsScript = manyBody;
93 }
94 }