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36 /* TODO find out what this file should be called */
37 #ifndef GMX_EWALD_PME_GRID_H
38 #define GMX_EWALD_PME_GRID_H
40 #include "gromacs/utility/basedefinitions.h"
41 #include "gromacs/utility/real.h"
46 * We allow coordinates to be out the unit-cell by up to 2 box lengths,
47 * which might be needed along dimension x for a very skewed unit-cell.
49 constexpr int c_pmeMaxUnitcellShift = 2;
52 * This affects the size of the lookup table of the modulo operation result,
53 * when working with PME local grid indices of the particles.
55 constexpr int c_pmeNeighborUnitcellCount = 2 * c_pmeMaxUnitcellShift + 1;
60 void gmx_sum_qgrid_dd(gmx_pme_t* pme, real* grid, int direction);
62 int copy_pmegrid_to_fftgrid(const gmx_pme_t* pme, const real* pmegrid, real* fftgrid, int grid_index);
64 int copy_fftgrid_to_pmegrid(gmx_pme_t* pme, const real* fftgrid, real* pmegrid, int grid_index, int nthread, int thread);
66 void wrap_periodic_pmegrid(const gmx_pme_t* pme, real* pmegrid);
68 void unwrap_periodic_pmegrid(gmx_pme_t* pme, real* pmegrid);
70 void pmegrid_init(pmegrid_t* grid,
80 gmx_bool set_alignment,
84 void pmegrids_init(pmegrids_t* grids,
95 void pmegrids_destroy(pmegrids_t* grids);
97 void make_gridindex_to_localindex(int n, int local_start, int local_range, int** global_to_local, real** fraction_shift);
99 void set_grid_alignment(int* pmegrid_nz, int pme_order);
101 void reuse_pmegrids(const pmegrids_t* oldgrid, pmegrids_t* newgrid);