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36 #ifndef _nbnxn_search_h
37 #define _nbnxn_search_h
39 #include "gromacs/legacyheaders/typedefs.h"
40 #include "nbnxn_pairlist.h"
46 /* Returns the j-cluster size for kernel of type nb_kernel_type */
47 int nbnxn_kernel_to_cj_size(int nb_kernel_type);
49 /* Tells if the pair-list corresponding to nb_kernel_type is simple.
50 * Returns FALSE for super-sub type pair-list.
52 gmx_bool nbnxn_kernel_pairlist_simple(int nb_kernel_type);
54 /* Due to the cluster size the effective pair-list is longer than
55 * that of a simple atom pair-list. This function gives the extra distance.
57 real nbnxn_get_rlist_effective_inc(int cluster_size, real atom_density);
59 /* Allocates and initializes a pair search data structure */
60 void nbnxn_init_search(nbnxn_search_t * nbs_ptr,
62 gmx_domdec_zones_t *zones,
66 /* Put the atoms on the pair search grid.
67 * Only atoms a0 to a1 in x are put on the grid.
68 * The atom_density is used to determine the grid size.
69 * When atom_density<=0, the density is determined from a1-a0 and the corners.
70 * With domain decomposition part of the n particles might have migrated,
71 * but have not been removed yet. This count is given by nmoved.
72 * When move[i] < 0 particle i has migrated and will not be put on the grid.
73 * Without domain decomposition move will be NULL.
75 void nbnxn_put_on_grid(nbnxn_search_t nbs,
78 rvec corner0, rvec corner1,
83 int nmoved, int *move,
85 nbnxn_atomdata_t *nbat);
87 /* As nbnxn_put_on_grid, but for the non-local atoms
88 * with domain decomposition. Should be called after calling
89 * nbnxn_search_put_on_grid for the local atoms / home zone.
91 void nbnxn_put_on_grid_nonlocal(nbnxn_search_t nbs,
92 const gmx_domdec_zones_t *zones,
96 nbnxn_atomdata_t *nbat);
98 /* Add simple grid type information to the local super/sub grid */
99 void nbnxn_grid_add_simple(nbnxn_search_t nbs,
100 nbnxn_atomdata_t *nbat);
102 /* Return the number of x and y cells in the local grid */
103 void nbnxn_get_ncells(nbnxn_search_t nbs, int *ncx, int *ncy);
105 /* Return the order indices *a of the atoms on the ns grid, size n */
106 void nbnxn_get_atomorder(nbnxn_search_t nbs, int **a, int *n);
108 /* Renumber the atom indices on the grid to consecutive order */
109 void nbnxn_set_atomorder(nbnxn_search_t nbs);
111 /* Initializes a set of pair lists stored in nbnxn_pairlist_set_t */
112 void nbnxn_init_pairlist_set(nbnxn_pairlist_set_t *nbl_list,
113 gmx_bool simple, gmx_bool combined,
114 nbnxn_alloc_t *alloc,
117 /* Make a apir-list with radius rlist, store it in nbl.
118 * The parameter min_ci_balanced sets the minimum required
119 * number or roughly equally sized ci blocks in nbl.
120 * When set >0 ci lists will be chopped up when the estimate
121 * for the number of equally sized lists is below min_ci_balanced.
122 * With perturbed particles, also a group scheme style nbl_fep list is made.
124 void nbnxn_make_pairlist(const nbnxn_search_t nbs,
125 nbnxn_atomdata_t *nbat,
126 const t_blocka *excl,
129 nbnxn_pairlist_set_t *nbl_list,