src/gromacs/ewald/pme_grid.h

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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
  38
  39 #include "gromacs/utility/basedefinitions.h"
  40 #include "gromacs/utility/real.h"
  41
  42 struct gmx_pme_t;
  43
  44 /*! \brief
  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.
  47  */
  48 constexpr int c_pmeMaxUnitcellShift = 2;
  49
  50 /*! \brief
  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.
  53  */
  54 constexpr int c_pmeNeighborUnitcellCount = 2*c_pmeMaxUnitcellShift + 1;
  55
  56 struct pmegrid_t;
  57 struct pmegrids_t;
  58
  59 void
  60 gmx_sum_qgrid_dd(gmx_pme_t *pme, real *grid, int direction);
  61
  62 int
  63 copy_pmegrid_to_fftgrid(const gmx_pme_t *pme, const real *pmegrid, real *fftgrid, int grid_index);
  64
  65 int
  66 copy_fftgrid_to_pmegrid(gmx_pme_t *pme, const real *fftgrid, real *pmegrid, int grid_index,
  67                         int nthread, int thread);
  68
  69 void
  70 wrap_periodic_pmegrid(const gmx_pme_t *pme, real *pmegrid);
  71
  72 void
  73 unwrap_periodic_pmegrid(gmx_pme_t *pme, real *pmegrid);
  74
  75 void
  76 pmegrid_init(pmegrid_t *grid,
  77              int cx, int cy, int cz,
  78              int x0, int y0, int z0,
  79              int x1, int y1, int z1,
  80              gmx_bool set_alignment,
  81              int pme_order,
  82              real *ptr);
  83
  84 void
  85 pmegrids_init(pmegrids_t *grids,
  86               int nx, int ny, int nz, int nz_base,
  87               int pme_order,
  88               gmx_bool bUseThreads,
  89               int nthread,
  90               int overlap_x,
  91               int overlap_y);
  92
  93 void
  94 pmegrids_destroy(pmegrids_t *grids);
  95
  96 void
  97 make_gridindex_to_localindex(int n, int local_start, int local_range,
  98                              int **global_to_local,
  99                              real **fraction_shift);
 100
 101 void
 102 set_grid_alignment(int *pmegrid_nz, int pme_order);
 103
 104 void
 105 reuse_pmegrids(const pmegrids_t *oldgrid, pmegrids_t *newgrid);
 106
 107 #endif