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37 * Tests utilities for fft calculations.
39 * Current reference data is generated in double precision using the Reference
40 * build type, except for the compiler (Apple Clang).
42 * \author Roland Schulz <roland@utk.edu>
47 #include "gromacs/fft/fft.h"
51 #include <gtest/gtest.h>
53 #include "gromacs/fft/parallel_3dfft.h"
54 #include "gromacs/utility/stringutil.h"
56 #include "testutils/refdata.h"
57 #include "testutils/testasserts.h"
62 //! Input data for FFT tests.
63 const real inputdata[] = { //print ",\n".join([",".join(["%4s"%(random.randint(-99,99)/10.,) for i in range(25)]) for j in range(20)])
64 -3.5, 6.3, 1.2, 0.3, 1.1, -5.7, 5.8, -1.9, -6.3, -1.4, 7.4, 2.4, -9.9, -7.2, 5.4, 6.1, -1.9, -7.6, 1.4, -3.5, 0.7, 5.6, -4.2, -1.1, -4.4,
65 -6.3, -7.2, 4.6, -3.0, -0.9, 7.2, 2.5, -3.6, 6.1, -3.2, -2.1, 6.5, -0.4, -9.0, 2.3, 8.4, 4.0, -5.2, -9.0, 4.7, -3.7, -2.0, -9.5, -3.9, -3.6,
66 7.1, 0.8, -0.6, 5.2, -9.3, -4.5, 5.9, 2.2, -5.8, 5.0, 1.2, -0.1, 2.2, 0.2, -7.7, 1.9, -8.4, 4.4, 2.3, -2.9, 6.7, 2.7, 5.8, -3.6, 8.9,
67 8.9, 4.3, 9.1, 9.3, -8.7, 4.1, 9.6, -6.2, 6.6, -9.3, 8.2, 4.5, 6.2, 9.4, -8.0, -6.8, -3.3, 7.2, 1.7, 0.6, -4.9, 9.8, 1.3, 3.2, -0.2,
68 9.9, 4.4, -9.9, -7.2, 4.4, 4.7, 7.2, -0.3, 0.3, -2.1, 8.4, -2.1, -6.1, 4.1, -5.9, -2.2, -3.8, 5.2, -8.2, -7.8, -8.8, 6.7, -9.5, -4.2, 0.8,
69 8.3, 5.2, -9.0, 8.7, 9.8, -9.9, -7.8, -8.3, 9.0, -2.8, -9.2, -9.6, 8.4, 2.5, 6.0, -0.4, 1.3, -0.5, 9.1, -9.5, -0.8, 1.9, -6.2, 4.3, -3.8,
70 8.6, -1.9, -2.1, -0.4, -7.1, -3.7, 9.1, -6.4, -0.6, 2.5, 8.0, -5.2, -9.8, -4.3, 4.5, 1.7, 9.3, 9.2, 1.0, 5.3, -4.5, 6.4, -6.6, 3.1, -6.8,
71 2.1, 2.0, 7.3, 8.6, 5.0, 5.2, 0.4, -7.1, 4.5, -9.2, -9.1, 0.2, -6.3, -1.1, -9.6, 7.4, -3.7, -5.5, 2.6, -3.5, -0.7, 9.0, 9.8, -8.0, 3.6,
72 3.0, -2.2, -2.8, 0.8, 9.0, 2.8, 7.7, -0.7, -5.0, -1.8, -2.3, -0.4, -6.2, -9.1, -9.2, 0.5, 5.7, -3.9, 2.1, 0.6, 0.4, 9.1, 7.4, 7.1, -2.5,
73 7.3, 7.8, -4.3, 6.3, -0.8, -3.8, -1.5, 6.6, 2.3, 3.9, -4.6, 5.8, -7.4, 5.9, 2.8, 4.7, 3.9, -5.4, 9.1, -1.6, -1.9, -4.2, -2.6, 0.6, -5.1,
74 1.8, 5.2, 4.0, -6.2, 6.5, -9.1, 0.5, 2.1, 7.1, -8.6, 7.6, -9.7, -4.6, -5.7, 6.1, -1.8, -7.3, 9.4, 8.0, -2.6, -1.8, 5.7, 9.3, -7.9, 7.4,
75 6.3, 2.0, 9.6, -4.5, -6.2, 6.1, 2.3, 0.8, 5.9, -2.8, -3.5, -1.5, 6.0, -4.9, 3.5, 7.7, -4.2, -9.7, 2.4, 8.1, 5.9, 3.4, -7.5, 7.5, 2.6,
76 4.7, 2.7, 2.2, 2.6, 6.2, 7.5, 0.2, -6.4, -2.8, -0.5, -0.3, 0.4, 1.2, 3.5, -4.0, -0.5, 9.3, -7.2, 8.5, -5.5, -1.7, -5.3, 0.3, 3.9, -3.6,
77 -3.6, 4.7, -8.1, 1.4, 4.0, 1.3, -4.3, -8.8, -7.3, 6.3, -7.5, -9.0, 9.1, 4.5, -1.9, 1.9, 9.9, -1.7, -9.1, -5.1, 8.5, -9.3, 2.1, -5.8, -3.6,
78 -0.8, -0.9, -3.3, -2.7, 7.0, -7.2, -5.0, 7.4, -1.4, 0.0, -4.5, -9.7, 0.7, -1.0, -9.1, -5.3, 4.3, 3.4, -6.6, 9.8, -1.1, 8.9, 5.0, 2.9, 0.2,
79 -2.9, 0.8, 6.7, -0.6, 0.6, 4.1, 5.3, -1.7, -0.3, 4.2, 3.7, -8.3, 4.0, 1.3, 6.3, 0.2, 1.3, -1.1, -3.5, 2.8, -7.7, 6.2, -4.9, -9.9, 9.6,
80 3.0, -9.2, -8.0, -3.9, 7.9, -6.1, 6.0, 5.9, 9.6, 1.2, 6.2, 3.6, 2.1, 5.8, 9.2, -8.8, 8.8, -3.3, -9.2, 4.6, 1.8, 4.6, 2.9, -2.7, 4.2,
81 7.3, -0.4, 7.7, -7.0, 2.1, 0.3, 3.7, 3.3, -8.6, 9.8, 3.6, 3.1, 6.5, -2.4, 7.8, 7.5, 8.4, -2.8, -6.3, -5.1, -2.7, 9.3, -0.8, -9.2, 7.9,
82 8.9, 3.4, 0.1, -5.3, -6.8, 4.9, 4.3, -0.7, -2.2, -3.2, -7.5, -2.3, 0.0, 8.1, -9.2, -2.3, -5.7, 2.1, 2.6, 2.0, 0.3, -8.0, -2.0, -7.9, 6.6,
83 8.4, 4.0, -6.2, -6.9, -7.2, 7.7, -5.0, 5.3, 1.9, -5.3, -7.5, 8.8, 8.3, 9.0, 8.1, 3.2, 1.2, -5.4, -0.2, 2.1, -5.2, 9.5, 5.9, 5.6, -7.8,
87 class BaseFFTTest : public ::testing::Test
91 : checker_(data_.rootChecker()), flags_(GMX_FFT_FLAG_CONSERVATIVE)
93 // TODO: These tolerances are just something that has been observed
94 // to be sufficient to pass the tests. It would be nicer to
95 // actually argue about why they are sufficient (or what is).
97 checker_.setDefaultTolerance(gmx::test::relativeRealTolerance(10.0, 512));
99 checker_.setDefaultTolerance(gmx::test::relativeRealTolerance(10.0, 64));
107 gmx::test::TestReferenceData data_;
108 gmx::test::TestReferenceChecker checker_;
109 std::vector<real> in_, out_;
113 class FFTTest : public BaseFFTTest
116 FFTTest() : fft_(NULL)
123 gmx_fft_destroy(fft_);
129 class ManyFFTTest : public BaseFFTTest
132 ManyFFTTest() : fft_(NULL)
139 gmx_many_fft_destroy(fft_);
146 //TODO: Add tests for aligned/not-aligned input/output memory
148 class FFTTest1D : public FFTTest, public ::testing::WithParamInterface<int>
153 class FFFTest3D : public BaseFFTTest
156 FFFTest3D() : fft_(NULL)
163 gmx_parallel_3dfft_destroy(fft_);
166 gmx_parallel_3dfft_t fft_;
170 TEST_P(FFTTest1D, Complex)
172 const int nx = GetParam();
173 ASSERT_LE(nx*2, static_cast<int>(sizeof(inputdata)/sizeof(real)));
175 in_ = std::vector<real>(inputdata, inputdata+nx*2);
176 out_ = std::vector<real>(nx*2);
178 real* out = &out_[0];
180 gmx_fft_init_1d(&fft_, nx, flags_);
182 gmx_fft_1d(fft_, GMX_FFT_FORWARD, in, out);
183 checker_.checkSequenceArray(nx*2, out, "forward");
184 gmx_fft_1d(fft_, GMX_FFT_BACKWARD, in, out);
185 checker_.checkSequenceArray(nx*2, out, "backward");
188 TEST_P(FFTTest1D, Real)
190 const int rx = GetParam();
191 const int cx = (rx/2+1);
192 ASSERT_LE(cx*2, static_cast<int>(sizeof(inputdata)/sizeof(real)));
194 in_ = std::vector<real>(inputdata, inputdata+cx*2);
195 out_ = std::vector<real>(cx*2);
197 real* out = &out_[0];
199 gmx_fft_init_1d_real(&fft_, rx, flags_);
201 gmx_fft_1d_real(fft_, GMX_FFT_REAL_TO_COMPLEX, in, out);
202 checker_.checkSequenceArray(cx*2, out, "forward");
203 gmx_fft_1d_real(fft_, GMX_FFT_COMPLEX_TO_REAL, in, out);
204 checker_.checkSequenceArray(rx, out, "backward");
207 INSTANTIATE_TEST_CASE_P(7_8_25_36_60,
208 FFTTest1D, ::testing::Values(7, 8, 25, 36, 60));
211 TEST_F(ManyFFTTest, Complex1DLength48Multi5Test)
216 in_ = std::vector<real>(inputdata, inputdata+nx*2*N);
217 out_ = std::vector<real>(nx*2*N);
219 real* out = &out_[0];
221 gmx_fft_init_many_1d(&fft_, nx, N, flags_);
223 gmx_fft_many_1d(fft_, GMX_FFT_FORWARD, in, out);
224 checker_.checkSequenceArray(nx*2*N, out, "forward");
225 gmx_fft_many_1d(fft_, GMX_FFT_BACKWARD, in, out);
226 checker_.checkSequenceArray(nx*2*N, out, "backward");
229 TEST_F(ManyFFTTest, Real1DLength48Multi5Test)
232 const int cx = (rx/2+1);
235 in_ = std::vector<real>(inputdata, inputdata+cx*2*N);
236 out_ = std::vector<real>(cx*2*N);
238 real* out = &out_[0];
240 gmx_fft_init_many_1d_real(&fft_, rx, N, flags_);
242 gmx_fft_many_1d_real(fft_, GMX_FFT_REAL_TO_COMPLEX, in, out);
243 checker_.checkSequenceArray(cx*2*N, out, "forward");
244 gmx_fft_many_1d_real(fft_, GMX_FFT_COMPLEX_TO_REAL, in, out);
245 checker_.checkSequenceArray(rx*N, out, "backward");
248 TEST_F(FFTTest, Real2DLength18_15Test)
251 const int cx = (rx/2+1);
254 in_ = std::vector<real>(inputdata, inputdata+cx*2*ny);
255 out_ = std::vector<real>(cx*2*ny);
257 real* out = &out_[0];
259 gmx_fft_init_2d_real(&fft_, rx, ny, flags_);
261 gmx_fft_2d_real(fft_, GMX_FFT_REAL_TO_COMPLEX, in, out);
262 checker_.checkSequenceArray(cx*2*ny, out, "forward");
263 // known to be wrong for gmx_fft_mkl. And not used.
264 // gmx_fft_2d_real(_fft,GMX_FFT_COMPLEX_TO_REAL,in,out);
265 // _checker.checkSequenceArray(rx*ny, out, "backward");
268 //TODO: test with threads and more than 1 MPI ranks
269 TEST_F(FFFTest3D, Real5_6_9)
271 int ndata[] = {5, 6, 9};
272 MPI_Comm comm[] = {MPI_COMM_NULL, MPI_COMM_NULL};
275 ivec local_ndata, offset, rsize, csize, complex_order;
277 gmx_parallel_3dfft_init(&fft_, ndata, &rdata, &cdata,
280 gmx_parallel_3dfft_real_limits(fft_, local_ndata, offset, rsize);
281 gmx_parallel_3dfft_complex_limits(fft_, complex_order,
282 local_ndata, offset, csize);
283 checker_.checkVector(rsize, "rsize");
284 checker_.checkVector(csize, "csize");
285 int size = csize[0]*csize[1]*csize[2];
287 memcpy(rdata, inputdata, size*sizeof(t_complex));
288 gmx_parallel_3dfft_execute(fft_, GMX_FFT_REAL_TO_COMPLEX, 0, NULL);
289 //TODO use std::complex and add checkComplex for it
290 checker_.checkSequenceArray(size*2,
291 reinterpret_cast<real*>(cdata), "forward");
293 memcpy(cdata, inputdata, size*sizeof(t_complex));
294 gmx_parallel_3dfft_execute(fft_, GMX_FFT_COMPLEX_TO_REAL, 0, NULL);
295 for (int i = 0; i < ndata[0]*ndata[1]; i++) //check sequence but skip unused data
297 checker_.checkSequenceArray(ndata[2], rdata+i*rsize[2],
298 gmx::formatString("backward %d", i).c_str());