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39 * \brief API for neighborhood searching.
41 * The API is documented in more detail on a separate page:
44 * The functions within this file can be used independently of the other parts
46 * The library also uses the functions internally.
53 #include "indexutil.h"
61 /** Data structure for neighborhood searches. */
62 typedef struct gmx_ana_nbsearch_t gmx_ana_nbsearch_t;
64 /** Create a new neighborhood search data structure. */
67 gmx_ana_nbsearch_create(gmx_ana_nbsearch_t **d, real cutoff, int maxn);
68 /** Free memory allocated for neighborhood search. */
70 gmx_ana_nbsearch_free(gmx_ana_nbsearch_t *d);
72 /** Initializes neighborhood search for a new frame. */
74 gmx_ana_nbsearch_init(gmx_ana_nbsearch_t *d, t_pbc *pbc, int n, rvec x[]);
75 /** Initializes neighborhood search for a frame using \c gmx_ana_pos_t. */
78 gmx_ana_nbsearch_pos_init(gmx_ana_nbsearch_t *d, t_pbc *pbc,
79 struct gmx_ana_pos_t *p);
80 /** Sets the exclusions for the next neighborhood search. */
82 gmx_ana_nbsearch_set_excl(gmx_ana_nbsearch_t *d, int nexcl, int excl[]);
83 /** Check whether a point is within a neighborhood. */
85 gmx_ana_nbsearch_is_within(gmx_ana_nbsearch_t *d, rvec x);
86 /** Check whether a position is within a neighborhood. */
88 gmx_ana_nbsearch_pos_is_within(gmx_ana_nbsearch_t *d,
89 struct gmx_ana_pos_t *p, int i);
90 /** Calculates the minimun distance from the reference points. */
92 gmx_ana_nbsearch_mindist(gmx_ana_nbsearch_t *d, rvec x);
93 /** Calculates the minimun distance from the reference points. */
96 gmx_ana_nbsearch_pos_mindist(gmx_ana_nbsearch_t *d,
97 struct gmx_ana_pos_t *p, int i);
98 /** Finds the first reference position within the cutoff. */
100 gmx_ana_nbsearch_first_within(gmx_ana_nbsearch_t *d, rvec x, int *jp);
101 /** Finds the first reference position within the cutoff. */
103 gmx_ana_nbsearch_pos_first_within(gmx_ana_nbsearch_t *d,
104 struct gmx_ana_pos_t *p, int i, int *jp);
105 /** Finds the next reference position within the cutoff. */
107 gmx_ana_nbsearch_next_within(gmx_ana_nbsearch_t *d, int *jp);