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
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.numerics.fft;
39
40 import static org.junit.Assert.assertEquals;
41
42 import java.util.Arrays;
43 import java.util.Collection;
44 import java.util.Random;
45
46 import ffx.utilities.FFXTest;
47 import org.junit.Before;
48 import org.junit.Test;
49 import org.junit.runner.RunWith;
50 import org.junit.runners.Parameterized;
51 import org.junit.runners.Parameterized.Parameters;
52
53 /** @author Michael J. Schnieders */
54 @RunWith(Parameterized.class)
55 public class Complex3DTest extends FFXTest {
56
57 private final String info;
58 private final int nx;
59 private final int ny;
60 private final int nz;
61 private final int tot;
62 private final double[] data;
63 private final double[] expected;
64 private final double[] recip;
65 private final double tolerance = 1.0e-14;
66
67 public Complex3DTest(String info, int nx, int ny, int nz) {
68 this.info = info;
69 this.nx = nx;
70 this.ny = ny;
71 this.nz = nz;
72 tot = nx * ny * nz;
73 data = new double[tot * 2];
74 expected = new double[tot];
75 recip = new double[tot];
76 }
77
78 @Parameters
79 public static Collection<Object[]> data() {
80 return Arrays.asList(
81 new Object[][] {
82 {"Test nx=32, ny=32, nz=32}", 32, 32, 32}, {"Test nx=32, ny=45, nz=21}", 32, 45, 21}
83 });
84 }
85
86 @Before
87 public void setUp() {
88 Random random = new Random();
89 for (int i = 0; i < tot; i++) {
90 int index = i * 2;
91 double r = random.nextDouble();
92 data[index] = r;
93 expected[i] = r;
94 recip[i] = 1.0e0;
95 }
96 }
97
98 /** Test of convolution method, of class Complex3D. */
99 @Test
100 public void testConvolution() {
101 Complex3D complex3D = new Complex3D(nx, ny, nz);
102 complex3D.setRecip(recip);
103 complex3D.convolution(data);
104 for (int i = 0; i < tot; i++) {
105 int index = i * 2;
106 double actual = data[index] / tot;
107 double orig = expected[i];
108 assertEquals(info, orig, actual, tolerance);
109 }
110 }
111
112 /** Test of the fft and ifft methods, of class Complex3D. */
113 @Test
114 public void testFft() {
115 Complex3D complex3D = new Complex3D(nx, ny, nz);
116 complex3D.fft(data);
117 complex3D.ifft(data);
118 for (int i = 0; i < tot; i++) {
119 int index = i * 2;
120 double actual = data[index] / tot;
121 double orig = expected[i];
122 assertEquals(info, orig, actual, tolerance);
123 }
124 }
125 }