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46 #include "gromacs/fft/fft.h"
47 #include "gromacs/utility/exceptions.h"
48 #include "gromacs/utility/fatalerror.h"
49 #include "gromacs/utility/mutex.h"
52 # define FFTWPREFIX(name) fftw_##name
54 # define FFTWPREFIX(name) fftwf_##name
57 /* none of the fftw3 calls, except execute(), are thread-safe, so
58 we need to serialize them with this mutex. */
59 static gmx::Mutex big_fftw_mutex;
63 big_fftw_mutex.lock(); \
65 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
69 big_fftw_mutex.unlock(); \
71 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
73 /* We assume here that aligned memory starts at multiple of 16 bytes and unaligned memory starts at multiple of 8 bytes. The later is guranteed for all malloc implementation.
75 - It is not allowed to use these FFT plans from memory which doesn't have a starting address as a multiple of 8 bytes.
76 This is OK as long as the memory directly comes from malloc and is not some subarray within alloated memory.
77 - This has to be fixed if any future architecute requires memory to be aligned to multiples of 32 bytes.
81 * Contents of the FFTW3 fft datatype.
83 * Note that this is one of several possible implementations of gmx_fft_t.
94 * Three alternatives (unaligned/aligned, out-of-place/in-place, forward/backward)
95 * results in 8 different FFTW plans. Keep track of them with 3 array indices:
96 * first index: 0=unaligned, 1=aligned
97 * second index: 0=out-of-place, 1=in-place
98 * third index: 0=backward, 1=forward
100 FFTWPREFIX(plan) plan[2][2][2];
101 /** Used to catch user mistakes */
103 /** Number of dimensions in the FFT */
107 int gmx_fft_init_1d(gmx_fft_t* pfft, int nx, gmx_fft_flag flags)
109 return gmx_fft_init_many_1d(pfft, nx, 1, flags);
113 int gmx_fft_init_many_1d(gmx_fft_t* pfft, int nx, int howmany, gmx_fft_flag flags)
116 FFTWPREFIX(complex) * p1, *p2, *up1, *up2;
121 #if GMX_DISABLE_FFTW_MEASURE
122 flags |= GMX_FFT_FLAG_CONSERVATIVE;
125 fftw_flags = (flags & GMX_FFT_FLAG_CONSERVATIVE) ? FFTW_ESTIMATE : FFTW_MEASURE;
129 gmx_fatal(FARGS, "Invalid opaque FFT datatype pointer.");
135 if ((fft = static_cast<gmx_fft_t>(FFTWPREFIX(malloc)(sizeof(struct gmx_fft)))) == nullptr)
141 /* allocate aligned, and extra memory to make it unaligned */
142 p1 = static_cast<FFTWPREFIX(complex)*>(
143 FFTWPREFIX(malloc)(sizeof(FFTWPREFIX(complex)) * (nx + 2) * howmany));
146 FFTWPREFIX(free)(fft);
151 p2 = static_cast<FFTWPREFIX(complex)*>(
152 FFTWPREFIX(malloc)(sizeof(FFTWPREFIX(complex)) * (nx + 2) * howmany));
155 FFTWPREFIX(free)(p1);
156 FFTWPREFIX(free)(fft);
161 /* make unaligned pointers.
162 * In double precision the actual complex datatype will be 16 bytes,
163 * so go to a char pointer and force an offset of 8 bytes instead.
165 pc = reinterpret_cast<char*>(p1);
167 up1 = reinterpret_cast<FFTWPREFIX(complex)*>(pc);
169 pc = reinterpret_cast<char*>(p2);
171 up2 = reinterpret_cast<FFTWPREFIX(complex)*>(pc);
173 /* int rank, const int *n, int howmany,
174 fftw_complex *in, const int *inembed,
175 int istride, int idist,
176 fftw_complex *out, const int *onembed,
177 int ostride, int odist,
178 int sign, unsigned flags */
179 fft->plan[0][0][0] = FFTWPREFIX(plan_many_dft)(1, &nx, howmany, up1, &nx, 1, nx, up2, &nx, 1,
180 nx, FFTW_BACKWARD, fftw_flags);
181 fft->plan[0][0][1] = FFTWPREFIX(plan_many_dft)(1, &nx, howmany, up1, &nx, 1, nx, up2, &nx, 1,
182 nx, FFTW_FORWARD, fftw_flags);
183 fft->plan[0][1][0] = FFTWPREFIX(plan_many_dft)(1, &nx, howmany, up1, &nx, 1, nx, up1, &nx, 1,
184 nx, FFTW_BACKWARD, fftw_flags);
185 fft->plan[0][1][1] = FFTWPREFIX(plan_many_dft)(1, &nx, howmany, up1, &nx, 1, nx, up1, &nx, 1,
186 nx, FFTW_FORWARD, fftw_flags);
187 fft->plan[1][0][0] = FFTWPREFIX(plan_many_dft)(1, &nx, howmany, p1, &nx, 1, nx, p2, &nx, 1, nx,
188 FFTW_BACKWARD, fftw_flags);
189 fft->plan[1][0][1] = FFTWPREFIX(plan_many_dft)(1, &nx, howmany, p1, &nx, 1, nx, p2, &nx, 1, nx,
190 FFTW_FORWARD, fftw_flags);
191 fft->plan[1][1][0] = FFTWPREFIX(plan_many_dft)(1, &nx, howmany, p1, &nx, 1, nx, p1, &nx, 1, nx,
192 FFTW_BACKWARD, fftw_flags);
193 fft->plan[1][1][1] = FFTWPREFIX(plan_many_dft)(1, &nx, howmany, p1, &nx, 1, nx, p1, &nx, 1, nx,
194 FFTW_FORWARD, fftw_flags);
196 for (i = 0; i < 2; i++)
198 for (j = 0; j < 2; j++)
200 for (k = 0; k < 2; k++)
202 if (fft->plan[i][j][k] == nullptr)
204 gmx_fatal(FARGS, "Error initializing FFTW3 plan.");
206 gmx_fft_destroy(fft);
208 FFTWPREFIX(free)(p1);
209 FFTWPREFIX(free)(p2);
217 FFTWPREFIX(free)(p1);
218 FFTWPREFIX(free)(p2);
220 fft->real_transform = 0;
228 int gmx_fft_init_1d_real(gmx_fft_t* pfft, int nx, gmx_fft_flag flags)
230 return gmx_fft_init_many_1d_real(pfft, nx, 1, flags);
233 int gmx_fft_init_many_1d_real(gmx_fft_t* pfft, int nx, int howmany, gmx_fft_flag flags)
236 real * p1, *p2, *up1, *up2;
241 #if GMX_DISABLE_FFTW_MEASURE
242 flags |= GMX_FFT_FLAG_CONSERVATIVE;
245 fftw_flags = (flags & GMX_FFT_FLAG_CONSERVATIVE) ? FFTW_ESTIMATE : FFTW_MEASURE;
249 gmx_fatal(FARGS, "Invalid opaque FFT datatype pointer.");
255 if ((fft = static_cast<gmx_fft_t>(FFTWPREFIX(malloc)(sizeof(struct gmx_fft)))) == nullptr)
261 /* allocate aligned, and extra memory to make it unaligned */
262 p1 = static_cast<real*>(FFTWPREFIX(malloc)(sizeof(real) * (nx / 2 + 1) * 2 * howmany + 8));
265 FFTWPREFIX(free)(fft);
270 p2 = static_cast<real*>(FFTWPREFIX(malloc)(sizeof(real) * (nx / 2 + 1) * 2 * howmany + 8));
273 FFTWPREFIX(free)(p1);
274 FFTWPREFIX(free)(fft);
279 /* make unaligned pointers.
280 * In double precision the actual complex datatype will be 16 bytes,
281 * so go to a char pointer and force an offset of 8 bytes instead.
283 pc = reinterpret_cast<char*>(p1);
285 up1 = reinterpret_cast<real*>(pc);
287 pc = reinterpret_cast<char*>(p2);
289 up2 = reinterpret_cast<real*>(pc);
291 /* int rank, const int *n, int howmany,
292 double *in, const int *inembed,
293 int istride, int idist,
294 fftw_complex *out, const int *onembed,
295 int ostride, int odist,
297 fft->plan[0][0][1] = FFTWPREFIX(plan_many_dft_r2c)(
298 1, &nx, howmany, up1, nullptr, 1, (nx / 2 + 1) * 2,
299 reinterpret_cast<FFTWPREFIX(complex)*>(up2), nullptr, 1, (nx / 2 + 1), fftw_flags);
300 fft->plan[0][1][1] = FFTWPREFIX(plan_many_dft_r2c)(
301 1, &nx, howmany, up1, nullptr, 1, (nx / 2 + 1) * 2,
302 reinterpret_cast<FFTWPREFIX(complex)*>(up1), nullptr, 1, (nx / 2 + 1), fftw_flags);
303 fft->plan[1][0][1] = FFTWPREFIX(plan_many_dft_r2c)(
304 1, &nx, howmany, p1, nullptr, 1, (nx / 2 + 1) * 2,
305 reinterpret_cast<FFTWPREFIX(complex)*>(p2), nullptr, 1, (nx / 2 + 1), fftw_flags);
306 fft->plan[1][1][1] = FFTWPREFIX(plan_many_dft_r2c)(
307 1, &nx, howmany, p1, nullptr, 1, (nx / 2 + 1) * 2,
308 reinterpret_cast<FFTWPREFIX(complex)*>(p1), nullptr, 1, (nx / 2 + 1), fftw_flags);
310 fft->plan[0][0][0] = FFTWPREFIX(plan_many_dft_c2r)(
311 1, &nx, howmany, reinterpret_cast<FFTWPREFIX(complex)*>(up1), nullptr, 1, (nx / 2 + 1),
312 up2, nullptr, 1, (nx / 2 + 1) * 2, fftw_flags);
313 fft->plan[0][1][0] = FFTWPREFIX(plan_many_dft_c2r)(
314 1, &nx, howmany, reinterpret_cast<FFTWPREFIX(complex)*>(up1), nullptr, 1, (nx / 2 + 1),
315 up1, nullptr, 1, (nx / 2 + 1) * 2, fftw_flags);
316 fft->plan[1][0][0] = FFTWPREFIX(plan_many_dft_c2r)(
317 1, &nx, howmany, reinterpret_cast<FFTWPREFIX(complex)*>(p1), nullptr, 1, (nx / 2 + 1),
318 p2, nullptr, 1, (nx / 2 + 1) * 2, fftw_flags);
319 fft->plan[1][1][0] = FFTWPREFIX(plan_many_dft_c2r)(
320 1, &nx, howmany, reinterpret_cast<FFTWPREFIX(complex)*>(p1), nullptr, 1, (nx / 2 + 1),
321 p1, nullptr, 1, (nx / 2 + 1) * 2, fftw_flags);
323 for (i = 0; i < 2; i++)
325 for (j = 0; j < 2; j++)
327 for (k = 0; k < 2; k++)
329 if (fft->plan[i][j][k] == nullptr)
331 gmx_fatal(FARGS, "Error initializing FFTW3 plan.");
333 gmx_fft_destroy(fft);
335 FFTWPREFIX(free)(p1);
336 FFTWPREFIX(free)(p2);
344 FFTWPREFIX(free)(p1);
345 FFTWPREFIX(free)(p2);
347 fft->real_transform = 1;
356 int gmx_fft_init_2d_real(gmx_fft_t* pfft, int nx, int ny, gmx_fft_flag flags)
359 real * p1, *p2, *up1, *up2;
364 #if GMX_DISABLE_FFTW_MEASURE
365 flags |= GMX_FFT_FLAG_CONSERVATIVE;
368 fftw_flags = (flags & GMX_FFT_FLAG_CONSERVATIVE) ? FFTW_ESTIMATE : FFTW_MEASURE;
372 gmx_fatal(FARGS, "Invalid opaque FFT datatype pointer.");
378 if ((fft = static_cast<gmx_fft_t>(FFTWPREFIX(malloc)(sizeof(struct gmx_fft)))) == nullptr)
384 /* allocate aligned, and extra memory to make it unaligned */
385 p1 = static_cast<real*>(FFTWPREFIX(malloc)(sizeof(real) * (nx * (ny / 2 + 1) * 2 + 2)));
388 FFTWPREFIX(free)(fft);
393 p2 = static_cast<real*>(FFTWPREFIX(malloc)(sizeof(real) * (nx * (ny / 2 + 1) * 2 + 2)));
396 FFTWPREFIX(free)(p1);
397 FFTWPREFIX(free)(fft);
402 /* make unaligned pointers.
403 * In double precision the actual complex datatype will be 16 bytes,
404 * so go to a char pointer and force an offset of 8 bytes instead.
406 pc = reinterpret_cast<char*>(p1);
408 up1 = reinterpret_cast<real*>(pc);
410 pc = reinterpret_cast<char*>(p2);
412 up2 = reinterpret_cast<real*>(pc);
415 fft->plan[0][0][0] = FFTWPREFIX(plan_dft_c2r_2d)(
416 nx, ny, reinterpret_cast<FFTWPREFIX(complex)*>(up1), up2, fftw_flags);
417 fft->plan[0][0][1] = FFTWPREFIX(plan_dft_r2c_2d)(
418 nx, ny, up1, reinterpret_cast<FFTWPREFIX(complex)*>(up2), fftw_flags);
419 fft->plan[0][1][0] = FFTWPREFIX(plan_dft_c2r_2d)(
420 nx, ny, reinterpret_cast<FFTWPREFIX(complex)*>(up1), up1, fftw_flags);
421 fft->plan[0][1][1] = FFTWPREFIX(plan_dft_r2c_2d)(
422 nx, ny, up1, reinterpret_cast<FFTWPREFIX(complex)*>(up1), fftw_flags);
424 fft->plan[1][0][0] = FFTWPREFIX(plan_dft_c2r_2d)(
425 nx, ny, reinterpret_cast<FFTWPREFIX(complex)*>(p1), p2, fftw_flags);
426 fft->plan[1][0][1] = FFTWPREFIX(plan_dft_r2c_2d)(
427 nx, ny, p1, reinterpret_cast<FFTWPREFIX(complex)*>(p2), fftw_flags);
428 fft->plan[1][1][0] = FFTWPREFIX(plan_dft_c2r_2d)(
429 nx, ny, reinterpret_cast<FFTWPREFIX(complex)*>(p1), p1, fftw_flags);
430 fft->plan[1][1][1] = FFTWPREFIX(plan_dft_r2c_2d)(
431 nx, ny, p1, reinterpret_cast<FFTWPREFIX(complex)*>(p1), fftw_flags);
434 for (i = 0; i < 2; i++)
436 for (j = 0; j < 2; j++)
438 for (k = 0; k < 2; k++)
440 if (fft->plan[i][j][k] == nullptr)
442 gmx_fatal(FARGS, "Error initializing FFTW3 plan.");
444 gmx_fft_destroy(fft);
446 FFTWPREFIX(free)(p1);
447 FFTWPREFIX(free)(p2);
455 FFTWPREFIX(free)(p1);
456 FFTWPREFIX(free)(p2);
458 fft->real_transform = 1;
466 int gmx_fft_1d(gmx_fft_t fft, enum gmx_fft_direction dir, void* in_data, void* out_data)
468 bool aligned = (((size_t(in_data) | size_t(out_data)) & 0xf) == 0);
469 bool inplace = (in_data == out_data);
470 bool isforward = (dir == GMX_FFT_FORWARD);
473 if ((fft->real_transform == 1) || (fft->ndim != 1)
474 || ((dir != GMX_FFT_FORWARD) && (dir != GMX_FFT_BACKWARD)))
476 gmx_fatal(FARGS, "FFT plan mismatch - bad plan or direction.");
480 FFTWPREFIX(execute_dft)
481 (fft->plan[aligned][inplace][isforward], static_cast<FFTWPREFIX(complex)*>(in_data),
482 static_cast<FFTWPREFIX(complex)*>(out_data));
487 int gmx_fft_many_1d(gmx_fft_t fft, enum gmx_fft_direction dir, void* in_data, void* out_data)
489 return gmx_fft_1d(fft, dir, in_data, out_data);
492 int gmx_fft_1d_real(gmx_fft_t fft, enum gmx_fft_direction dir, void* in_data, void* out_data)
494 bool aligned = (((size_t(in_data) | size_t(out_data)) & 0xf) == 0);
495 bool inplace = (in_data == out_data);
496 bool isforward = (dir == GMX_FFT_REAL_TO_COMPLEX);
499 if ((fft->real_transform != 1) || (fft->ndim != 1)
500 || ((dir != GMX_FFT_REAL_TO_COMPLEX) && (dir != GMX_FFT_COMPLEX_TO_REAL)))
502 gmx_fatal(FARGS, "FFT plan mismatch - bad plan or direction.");
508 FFTWPREFIX(execute_dft_r2c)
509 (fft->plan[aligned][inplace][isforward], static_cast<real*>(in_data),
510 static_cast<FFTWPREFIX(complex)*>(out_data));
514 FFTWPREFIX(execute_dft_c2r)
515 (fft->plan[aligned][inplace][isforward], static_cast<FFTWPREFIX(complex)*>(in_data),
516 static_cast<real*>(out_data));
522 int gmx_fft_many_1d_real(gmx_fft_t fft, enum gmx_fft_direction dir, void* in_data, void* out_data)
524 return gmx_fft_1d_real(fft, dir, in_data, out_data);
527 int gmx_fft_2d_real(gmx_fft_t fft, enum gmx_fft_direction dir, void* in_data, void* out_data)
529 bool aligned = (((size_t(in_data) | size_t(out_data)) & 0xf) == 0);
530 bool inplace = (in_data == out_data);
531 bool isforward = (dir == GMX_FFT_REAL_TO_COMPLEX);
534 if ((fft->real_transform != 1) || (fft->ndim != 2)
535 || ((dir != GMX_FFT_REAL_TO_COMPLEX) && (dir != GMX_FFT_COMPLEX_TO_REAL)))
537 gmx_fatal(FARGS, "FFT plan mismatch - bad plan or direction.");
543 FFTWPREFIX(execute_dft_r2c)
544 (fft->plan[aligned][inplace][isforward], static_cast<real*>(in_data),
545 static_cast<FFTWPREFIX(complex)*>(out_data));
549 FFTWPREFIX(execute_dft_c2r)
550 (fft->plan[aligned][inplace][isforward], static_cast<FFTWPREFIX(complex)*>(in_data),
551 static_cast<real*>(out_data));
558 void gmx_fft_destroy(gmx_fft_t fft)
564 for (i = 0; i < 2; i++)
566 for (j = 0; j < 2; j++)
568 for (k = 0; k < 2; k++)
570 if (fft->plan[i][j][k] != nullptr)
573 FFTWPREFIX(destroy_plan)(fft->plan[i][j][k]);
575 fft->plan[i][j][k] = nullptr;
581 FFTWPREFIX(free)(fft);
586 void gmx_many_fft_destroy(gmx_fft_t fft)
588 gmx_fft_destroy(fft);
591 void gmx_fft_cleanup()
593 FFTWPREFIX(cleanup)();