1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
4 * Gromacs Copyright (c) 1991-2005
5 * David van der Spoel, Erik Lindahl, University of Groningen.
7 * This program is free software; you can redistribute it and/or
8 * modify it under the terms of the GNU General Public License
9 * as published by the Free Software Foundation; either version 2
10 * of the License, or (at your option) any later version.
12 * To help us fund GROMACS development, we humbly ask that you cite
13 * the research papers on the package. Check out http://www.gromacs.org
16 * Gnomes, ROck Monsters And Chili Sauce
19 #ifndef GMX_FFT_PARALLEL_3DFFT_H
20 #define GMX_FFT_PARALLEL_3DFFT_H
22 #include "../legacyheaders/types/nrnb.h"
23 #include "../legacyheaders/types/simple.h"
24 #include "../legacyheaders/gmxcomplex.h"
25 #include "../utility/gmxmpi.h"
32 typedef struct gmx_parallel_3dfft *
37 /*! \brief Initialize parallel MPI-based 3D-FFT.
39 * This routine performs real-to-complex and complex-to-real parallel 3D FFTs,
40 * but not complex-to-complex.
42 * The routine is optimized for small-to-medium size FFTs used for PME and
43 * PPPM algorithms, and do allocate extra workspace whenever it might improve
46 * \param pfft_setup Pointer to parallel 3dfft setup structure, previously
47 * allocated or with automatic storage.
48 * \param ndata Number of grid cells in each direction
49 * \param real_data Real data. Input for forward and output for backward.
50 * \param complex_data Complex data.
51 * \param comm MPI communicator for both parallelization axis.
52 * Needs to be either initialized or MPI_NULL for
53 * no parallelization in that axis.
54 * \param bReproducible Try to avoid FFT timing optimizations and other stuff
55 * that could make results differ for two runs with
56 * identical input (reproducibility for debugging).
57 * \param nthreads Run in parallel using n threads
59 * \return 0 or a standard error code.
62 gmx_parallel_3dfft_init (gmx_parallel_3dfft_t * pfft_setup,
65 t_complex **complex_data,
67 gmx_bool bReproducible,
74 /*! \brief Get direct space grid index limits
77 gmx_parallel_3dfft_real_limits(gmx_parallel_3dfft_t pfft_setup,
83 /*! \brief Get reciprocal space grid index limits
86 gmx_parallel_3dfft_complex_limits(gmx_parallel_3dfft_t pfft_setup,
94 gmx_parallel_3dfft_execute(gmx_parallel_3dfft_t pfft_setup,
95 enum gmx_fft_direction dir,
97 gmx_wallcycle_t wcycle);
100 /*! \brief Release all data in parallel fft setup
102 * All temporary storage and FFT plans are released. The structure itself
103 * is not released, but the contents is invalid after this call.
105 * \param pfft_setup Parallel 3dfft setup.
106 * \param in_data Input data.
107 * \param out_data Output data.
108 * \param thread Thread index of the calling thread, i.e. index to the part
109 * of the data operated on last by the calling thread. This
110 * is needed to start the FFT without an OpenMP barrier.
111 * \param wcycle Wall cycle counters.
113 * \return 0 or a standard error code.
116 gmx_parallel_3dfft_destroy(gmx_parallel_3dfft_t pfft_setup);