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35 /* TODO find out what this file should be called */
36 #ifndef GMX_EWALD_PME_GRID_H
37 #define GMX_EWALD_PME_GRID_H
41 #include "gromacs/utility/basedefinitions.h"
42 #include "gromacs/utility/real.h"
47 * We allow coordinates to be out the unit-cell by up to 2 box lengths,
48 * which might be needed along dimension x for a very skewed unit-cell.
50 constexpr int c_pmeMaxUnitcellShift = 2;
53 * This affects the size of the lookup table of the modulo operation result,
54 * when working with PME local grid indices of the particles.
56 constexpr int c_pmeNeighborUnitcellCount = 2*c_pmeMaxUnitcellShift + 1;
63 gmx_sum_qgrid_dd(gmx_pme_t *pme, real *grid, int direction);
67 copy_pmegrid_to_fftgrid(const gmx_pme_t *pme, const real *pmegrid, real *fftgrid, int grid_index);
70 copy_fftgrid_to_pmegrid(gmx_pme_t *pme, const real *fftgrid, real *pmegrid, int grid_index,
71 int nthread, int thread);
74 wrap_periodic_pmegrid(const gmx_pme_t *pme, real *pmegrid);
77 unwrap_periodic_pmegrid(gmx_pme_t *pme, real *pmegrid);
80 pmegrid_init(pmegrid_t *grid,
81 int cx, int cy, int cz,
82 int x0, int y0, int z0,
83 int x1, int y1, int z1,
84 gmx_bool set_alignment,
89 pmegrids_init(pmegrids_t *grids,
90 int nx, int ny, int nz, int nz_base,
98 pmegrids_destroy(pmegrids_t *grids);
101 make_gridindex_to_localindex(int n, int local_start, int local_range,
102 int **global_to_local,
103 real **fraction_shift);
106 set_grid_alignment(int *pmegrid_nz, int pme_order);
109 reuse_pmegrids(const pmegrids_t *oldgrid, pmegrids_t *newgrid);