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 "config.h"
  40
  41 #include "gromacs/utility/basedefinitions.h"
  42 #include "gromacs/utility/real.h"
  43
  44 #include "pme-internal.h"
  45
  46
  47 /*! \brief
  48  * We allow coordinates to be out the unit-cell by up to 2 box lengths,
  49  * which might be needed along dimension x for a very skewed unit-cell.
  50  */
  51 constexpr int c_pmeMaxUnitcellShift = 2;
  52
  53 /*! \brief
  54  * This affects the size of the lookup table of the modulo operation result,
  55  * when working with PME local grid indices of the particles.
  56  */
  57 constexpr int c_pmeNeighborUnitcellCount = 2*c_pmeMaxUnitcellShift + 1;
  58
  59
  60 #if GMX_MPI
  61 void
  62 gmx_sum_qgrid_dd(struct gmx_pme_t *pme, real *grid, int direction);
  63 #endif
  64
  65 int
  66 copy_pmegrid_to_fftgrid(const gmx_pme_t *pme, real *pmegrid, real *fftgrid, int grid_index);
  67
  68 int
  69 copy_fftgrid_to_pmegrid(struct gmx_pme_t *pme, const real *fftgrid, real *pmegrid, int grid_index,
  70                         int nthread, int thread);
  71
  72 void
  73 wrap_periodic_pmegrid(const gmx_pme_t *pme, real *pmegrid);
  74
  75 void
  76 unwrap_periodic_pmegrid(struct gmx_pme_t *pme, real *pmegrid);
  77
  78 void
  79 pmegrid_init(pmegrid_t *grid,
  80              int cx, int cy, int cz,
  81              int x0, int y0, int z0,
  82              int x1, int y1, int z1,
  83              gmx_bool set_alignment,
  84              int pme_order,
  85              real *ptr);
  86
  87 void
  88 pmegrids_init(pmegrids_t *grids,
  89               int nx, int ny, int nz, int nz_base,
  90               int pme_order,
  91               gmx_bool bUseThreads,
  92               int nthread,
  93               int overlap_x,
  94               int overlap_y);
  95
  96 void
  97 pmegrids_destroy(pmegrids_t *grids);
  98
  99 void
 100 make_gridindex_to_localindex(int n, int local_start, int local_range,
 101                              int **global_to_local,
 102                              real **fraction_shift);
 103
 104 void
 105 set_grid_alignment(int *pmegrid_nz, int pme_order);
 106
 107 void
 108 reuse_pmegrids(const pmegrids_t *oldgrid, pmegrids_t *newgrid);
 109
 110 /* This function is called from gmx_pme_do() only from debugging code
 111    that is commented out. */
 112 void
 113 dump_local_fftgrid(struct gmx_pme_t *pme, const real *fftgrid);
 114
 115 #endif