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38 #include "gromacs/legacyheaders/typedefs.h"
44 /*! \brief Used when estimating the interaction density.
46 * GRID_STDDEV_FAC * stddev estimates the interaction density. The
47 * value sqrt(3) == 1.73205080757 gives a uniform load for a
48 * rectangular 3D block of charge groups. For a sphere, it is not a
49 * bad approximation for 4x1x1 up to 4x2x2.
51 * \todo It would be nicer to use sqrt(3) here, when all code that
52 * #includes this file is in C++, which will let us cope with the
53 * std::sqrt<T> on Windows. */
54 static const real GRID_STDDEV_FAC = 1.73205080757;
56 /*! \brief The extent of the neighborsearch grid is a bit larger than sqrt(3)
57 * to account for less dense regions at the edges of the system.
59 static const real NSGRID_STDDEV_FAC = 2.0;
61 #define NSGRID_SIGNAL_MOVED_FAC 4
62 /* A cell index of NSGRID_SIGNAL_MOVED_FAC*ncells signals
63 * that a charge group moved to another DD domain.
66 t_grid *init_grid(FILE *fplog, t_forcerec *fr);
68 void done_grid(t_grid *grid);
70 void get_nsgrid_boundaries(int nboundeddim, matrix box,
75 rvec grid_x0, rvec grid_x1,
77 /* Return the ns grid boundaries grid_x0 and grid_x1
78 * and the estimate for the grid density.
79 * For non-bounded dimensions the boundaries are determined
80 * from the average and std.dev. of cgcm.
81 * The are determined from box, unless gr0!=NULL or gr1!=NULL,
82 * then they are taken from gr0 or gr1.
83 * With dd and unbounded dimensions, the proper grid borders for cells
84 * on the edges are determined from cgcm.
87 void grid_first(FILE *log, t_grid *grid,
88 gmx_domdec_t *dd, const gmx_ddbox_t *ddbox, matrix box, rvec izones_x0, rvec izones_x1,
89 real rlong, real grid_density);
91 void fill_grid(gmx_domdec_zones_t *dd_zones,
92 t_grid *grid, int ncg_tot,
93 int cg0, int cg1, rvec cg_cm[]);
94 /* Allocates space on the grid for ncg_tot cg's.
95 * Fills the grid with cg's from cg0 to cg1.
96 * When cg0 is -1, contiues filling from grid->nr to cg1.
99 void calc_elemnr(t_grid *grid, int cg0, int cg1, int ncg);
101 void calc_ptrs(t_grid *grid);
103 void grid_last(t_grid *grid, int cg0, int cg1, int ncg);
105 int xyz2ci_(int nry, int nrz, int x, int y, int z);
106 #define xyz2ci(nry, nrz, x, y, z) ((nry)*(nrz)*(x)+(nrz)*(y)+(z))
107 /* Return the cell index */
109 void ci2xyz(t_grid *grid, int i, int *x, int *y, int *z);
111 void check_grid(t_grid *grid);
113 void print_grid(FILE *log, t_grid *grid);