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39 #include "gromacs/math/vectypes.h"
40 #include "gromacs/mdlib/nbnxn_consts.h"
41 #include "gromacs/mdlib/nbnxn_internal.h"
42 #include "gromacs/utility/real.h"
44 struct gmx_domdec_zones_t
;
46 /* Allocate and initialize ngrid pair search grids in nbs */
47 void nbnxn_grids_init(nbnxn_search_t nbs
, int ngrid
);
49 /* Put the atoms on the pair search grid.
50 * Only atoms a0 to a1 in x are put on the grid.
51 * The atom_density is used to determine the grid size.
52 * When atom_density<=0, the density is determined from a1-a0 and the corners.
53 * With domain decomposition part of the n particles might have migrated,
54 * but have not been removed yet. This count is given by nmoved.
55 * When move[i] < 0 particle i has migrated and will not be put on the grid.
56 * Without domain decomposition move will be NULL.
58 void nbnxn_put_on_grid(nbnxn_search_t nbs
,
61 rvec corner0
, rvec corner1
,
66 int nmoved
, int *move
,
68 nbnxn_atomdata_t
*nbat
);
70 /* As nbnxn_put_on_grid, but for the non-local atoms
71 * with domain decomposition. Should be called after calling
72 * nbnxn_search_put_on_grid for the local atoms / home zone.
74 void nbnxn_put_on_grid_nonlocal(nbnxn_search_t nbs
,
75 const struct gmx_domdec_zones_t
*zones
,
79 nbnxn_atomdata_t
*nbat
);
81 /* Return the number of x and y cells in the local grid */
82 void nbnxn_get_ncells(nbnxn_search_t nbs
, int *ncx
, int *ncy
);
84 /* Return the order indices *a of the atoms on the ns grid, size n */
85 void nbnxn_get_atomorder(const nbnxn_search_t nbs
, const int **a
, int *n
);
87 /* Renumber the atom indices on the grid to consecutive order */
88 void nbnxn_set_atomorder(nbnxn_search_t nbs
);