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38 #include "gromacs/legacyheaders/typedefs.h"
44 #define GRID_STDDEV_FAC sqrt(3)
45 #define NSGRID_STDDEV_FAC 2.0
47 * GRID_STDDEV_FAC * stddev is used to estimate the interaction density.
48 * sqrt(3) gives a uniform load for a rectangular block of cg's.
49 * For a sphere it is not a bad approximation for 4x1x1 up to 4x2x2.
51 * The extent of the neighborsearch grid is a bit larger than sqrt(3)
52 * to account for less dense regions at the edges of the system.
55 #define NSGRID_SIGNAL_MOVED_FAC 4
56 /* A cell index of NSGRID_SIGNAL_MOVED_FAC*ncells signals
57 * that a charge group moved to another DD domain.
60 t_grid *init_grid(FILE *fplog, t_forcerec *fr);
62 void done_grid(t_grid *grid);
64 void get_nsgrid_boundaries(int nboundeddim, matrix box,
69 rvec grid_x0, rvec grid_x1,
71 /* Return the ns grid boundaries grid_x0 and grid_x1
72 * and the estimate for the grid density.
73 * For non-bounded dimensions the boundaries are determined
74 * from the average and std.dev. of cgcm.
75 * The are determined from box, unless gr0!=NULL or gr1!=NULL,
76 * then they are taken from gr0 or gr1.
77 * With dd and unbounded dimensions, the proper grid borders for cells
78 * on the edges are determined from cgcm.
81 void grid_first(FILE *log, t_grid *grid,
82 gmx_domdec_t *dd, const gmx_ddbox_t *ddbox, matrix box, rvec izones_x0, rvec izones_x1,
83 real rlong, real grid_density);
85 void fill_grid(gmx_domdec_zones_t *dd_zones,
86 t_grid *grid, int ncg_tot,
87 int cg0, int cg1, rvec cg_cm[]);
88 /* Allocates space on the grid for ncg_tot cg's.
89 * Fills the grid with cg's from cg0 to cg1.
90 * When cg0 is -1, contiues filling from grid->nr to cg1.
93 void calc_elemnr(t_grid *grid, int cg0, int cg1, int ncg);
95 void calc_ptrs(t_grid *grid);
97 void grid_last(t_grid *grid, int cg0, int cg1, int ncg);
99 int xyz2ci_(int nry, int nrz, int x, int y, int z);
100 #define xyz2ci(nry, nrz, x, y, z) ((nry)*(nrz)*(x)+(nrz)*(y)+(z))
101 /* Return the cell index */
103 void ci2xyz(t_grid *grid, int i, int *x, int *y, int *z);
105 void check_grid(t_grid *grid);
107 void print_grid(FILE *log, t_grid *grid);