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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
39 #include "gromacs/utility/basedefinitions.h"
40 #include "gromacs/utility/real.h"
45 * We allow coordinates to be out the unit-cell by up to 2 box lengths,
46 * which might be needed along dimension x for a very skewed unit-cell.
48 constexpr int c_pmeMaxUnitcellShift = 2;
51 * This affects the size of the lookup table of the modulo operation result,
52 * when working with PME local grid indices of the particles.
54 constexpr int c_pmeNeighborUnitcellCount = 2 * c_pmeMaxUnitcellShift + 1;
59 void gmx_sum_qgrid_dd(gmx_pme_t* pme, real* grid, int direction);
61 int copy_pmegrid_to_fftgrid(const gmx_pme_t* pme, const real* pmegrid, real* fftgrid, int grid_index);
63 int copy_fftgrid_to_pmegrid(gmx_pme_t* pme, const real* fftgrid, real* pmegrid, int grid_index, int nthread, int thread);
65 void wrap_periodic_pmegrid(const gmx_pme_t* pme, real* pmegrid);
67 void unwrap_periodic_pmegrid(gmx_pme_t* pme, real* pmegrid);
69 void pmegrid_init(pmegrid_t* grid,
79 gmx_bool set_alignment,
83 void pmegrids_init(pmegrids_t* grids,
94 void pmegrids_destroy(pmegrids_t* grids);
96 void make_gridindex_to_localindex(int n, int local_start, int local_range, int** global_to_local, real** fraction_shift);
98 void set_grid_alignment(int* pmegrid_nz, int pme_order);
100 void reuse_pmegrids(const pmegrids_t* oldgrid, pmegrids_t* newgrid);