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#ifndef _gmx_parallel_3dfft_h_
#define _gmx_parallel_3dfft_h_
#include "types/simple.h"
#include "types/commrec.h"
#include "gmxcomplex.h"
#include "gmx_fft.h"
typedef struct gmx_parallel_3dfft *
gmx_parallel_3dfft_t;
/*! \brief Initialize parallel MPI-based 3D-FFT.
*
* This routine performs real-to-complex and complex-to-real parallel 3D FFTs,
* but not complex-to-complex.
*
* The routine is optimized for small-to-medium size FFTs used for PME and
* PPPM algorithms, and do allocate extra workspace whenever it might improve
* performance.
*
* \param pfft_setup Pointer to parallel 3dfft setup structure, previously
* allocated or with automatic storage.
* \param ngridx Global number of grid cells in the x direction. Must be
* divisible by the number of nodes.
* \param ngridy Global number of grid cells in the y direction. Must be
* divisible by the number of nodes.
* \param ngridz Global number of grid cells in the z direction.
* \param node2slab Node id to slab index array, can be NULL.
* \param slab2grid_x Slab index to grid_x array (nnodes+1), can be NULL.
* \param comm MPI communicator, must have been initialized.
* \param bReproducible Try to avoid FFT timing optimizations and other stuff
* that could make results differ for two runs with
* identical input (reproducibility for debugging).
* \param nthreads Run in parallel using n threads
*
* \return 0 or a standard error code.
*/
int
gmx_parallel_3dfft_init (gmx_parallel_3dfft_t * pfft_setup,
ivec ndata,
real **real_data,
t_complex **complex_data,
MPI_Comm comm[2],
int * slab2index_major,
int * slab2index_minor,
gmx_bool bReproducible,
int nthreads);
/*! \brief Get direct space grid index limits
*/
int
gmx_parallel_3dfft_real_limits(gmx_parallel_3dfft_t pfft_setup,
ivec local_ndata,
ivec local_offset,
ivec local_size);
/*! \brief Get reciprocal space grid index limits
*/
int
gmx_parallel_3dfft_complex_limits(gmx_parallel_3dfft_t pfft_setup,
ivec complex_order,
ivec local_ndata,
ivec local_offset,
ivec local_size);
int
gmx_parallel_3dfft_execute(gmx_parallel_3dfft_t pfft_setup,
enum gmx_fft_direction dir,
void * in_data,
void * out_data,
int thread,
gmx_wallcycle_t wcycle);
/*! \brief Release all data in parallel fft setup
*
* All temporary storage and FFT plans are released. The structure itself
* is not released, but the contents is invalid after this call.
*
* \param pfft_setup Parallel 3dfft setup.
* \param in_data Input data.
* \param out_data Output data.
* \param thread Thread index of the calling thread, i.e. index to the part
* of the data operated on last by the calling thread. This
* is needed to start the FFT without an OpenMP barrier.
* \param wcycle Wall cycle counters.
*
* \return 0 or a standard error code.
*/
int
gmx_parallel_3dfft_destroy(gmx_parallel_3dfft_t pfft_setup);
#endif /* _gmx_parallel_3dfft_h_ */
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