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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 edu.rit.pj.ParallelTeam;
43  import java.util.Arrays;
44  import java.util.Collection;
45  import java.util.Random;
46  
47  import ffx.utilities.FFXTest;
48  import org.junit.After;
49  import org.junit.Before;
50  import org.junit.Test;
51  import org.junit.runner.RunWith;
52  import org.junit.runners.Parameterized;
53  import org.junit.runners.Parameterized.Parameters;
54  
55  /** @author Michael J. Schnieders */
56  @RunWith(Parameterized.class)
57  public class Complex3DParallelTest extends FFXTest {
58  
59    private final String info;
60    private final int nx;
61    private final int ny;
62    private final int nz;
63    private final int tot;
64    private final double[] data;
65    private final double[] expected;
66    private final double[] recip;
67    private final ParallelTeam parallelTeam;
68    private final double tolerance = 1.0e-14;
69  
70    public Complex3DParallelTest(String info, int nx, int ny, int nz, int nCPUs) {
71      this.info = info;
72      this.nx = nx;
73      this.ny = ny;
74      this.nz = nz;
75      tot = nx * ny * nz;
76      data = new double[tot * 2];
77      expected = new double[tot];
78      recip = new double[tot];
79      parallelTeam = new ParallelTeam(nCPUs);
80    }
81  
82    @Parameters
83    public static Collection<Object[]> data() {
84      return Arrays.asList(
85          new Object[][] {
86            {"Test nx=32, ny=32, nz=32, nCPUs=1}", 32, 32, 32, 1},
87            {"Test nx=32, ny=32, nz=32, nCPUs=2}", 32, 32, 32, 2},
88            {"Test nx=32, ny=45, nz=21, nCPUs=1}", 32, 45, 21, 1},
89            {"Test nx=32, ny=45, nz=21, nCPUs=2}", 32, 45, 21, 2}
90          });
91    }
92  
93    @Before
94    public void setUp() {
95      Random random = new Random();
96      for (int i = 0; i < tot; i++) {
97        int index = i * 2;
98        double r = random.nextDouble();
99        data[index] = r;
100       expected[i] = r;
101       recip[i] = 1.0e0;
102     }
103   }
104 
105   @After
106   public void after() throws Exception {
107     parallelTeam.shutdown();
108   }
109 
110   /** Test of convolution method, of class Complex3D. */
111   @Test
112   public void testConvolution() {
113     Complex3DParallel complex3D = new Complex3DParallel(nx, ny, nz, parallelTeam);
114     complex3D.setRecip(recip);
115     complex3D.convolution(data);
116     for (int i = 0; i < tot; i++) {
117       int index = i * 2;
118       double actual = data[index] / tot;
119       double orig = expected[i];
120       assertEquals(info, orig, actual, tolerance);
121     }
122   }
123 
124   /** Test of the fft and ifft methods, of class Complex3D. */
125   @Test
126   public void testFft() {
127     Complex3DParallel complex3D = new Complex3DParallel(nx, ny, nz, parallelTeam);
128     complex3D.fft(data);
129     complex3D.ifft(data);
130     for (int i = 0; i < tot; i++) {
131       int index = i * 2;
132       double actual = data[index] / tot;
133       double orig = expected[i];
134       assertEquals(info, orig, actual, tolerance);
135     }
136   }
137 }