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37 #ifndef GMX_FFT_PARALLEL_3DFFT_H
38 #define GMX_FFT_PARALLEL_3DFFT_H
40 #include "../math/gmxcomplex.h"
41 #include "../timing/wallcycle.h"
42 #include "../utility/basedefinitions.h"
43 #include "../utility/gmxmpi.h"
44 #include "../utility/real.h"
52 typedef struct gmx_parallel_3dfft *
57 /*! \brief Initialize parallel MPI-based 3D-FFT.
59 * This routine performs real-to-complex and complex-to-real parallel 3D FFTs,
60 * but not complex-to-complex.
62 * The routine is optimized for small-to-medium size FFTs used for PME and
63 * PPPM algorithms, and do allocate extra workspace whenever it might improve
66 * \param pfft_setup Pointer to parallel 3dfft setup structure, previously
67 * allocated or with automatic storage.
68 * \param ndata Number of grid cells in each direction
69 * \param real_data Real data. Input for forward and output for backward.
70 * \param complex_data Complex data.
71 * \param comm MPI communicator for both parallelization axis.
72 * Needs to be either initialized or MPI_NULL for
73 * no parallelization in that axis.
74 * \param bReproducible Try to avoid FFT timing optimizations and other stuff
75 * that could make results differ for two runs with
76 * identical input (reproducibility for debugging).
77 * \param nthreads Run in parallel using n threads
79 * \return 0 or a standard error code.
82 gmx_parallel_3dfft_init (gmx_parallel_3dfft_t * pfft_setup,
85 t_complex **complex_data,
87 gmx_bool bReproducible,
94 /*! \brief Get direct space grid index limits
97 gmx_parallel_3dfft_real_limits(gmx_parallel_3dfft_t pfft_setup,
103 /*! \brief Get reciprocal space grid index limits
106 gmx_parallel_3dfft_complex_limits(gmx_parallel_3dfft_t pfft_setup,
114 gmx_parallel_3dfft_execute(gmx_parallel_3dfft_t pfft_setup,
115 enum gmx_fft_direction dir,
117 gmx_wallcycle_t wcycle);
120 /*! \brief Release all data in parallel fft setup
122 * All temporary storage and FFT plans are released. The structure itself
123 * is not released, but the contents is invalid after this call.
125 * \param pfft_setup Parallel 3dfft setup.
127 * \return 0 or a standard error code.
130 gmx_parallel_3dfft_destroy(gmx_parallel_3dfft_t pfft_setup);