include/nbsearch.h

   1 /*
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  31 /*! \file
  32  * \brief API for neighborhood searching.
  33  *
  34  * The API is documented in more detail on a separate page:
  35  * \ref nbsearch
  36  *
  37  * The functions within this file can be used independently of the other parts
  38  * of the library.
  39  * The library also uses the functions internally.
  40  */
  41 #ifndef NBSEARCH_H
  42 #define NBSEARCH_H
  43
  44 #include "typedefs.h"
  45
  46 #include "indexutil.h"
  47
  48 #ifdef __cplusplus
  49 extern "C" {
  50 #endif
  51
  52 struct gmx_ana_pos_t;
  53
  54 /** Data structure for neighborhood searches. */
  55 typedef struct gmx_ana_nbsearch_t gmx_ana_nbsearch_t;
  56
  57 /** Create a new neighborhood search data structure. */
  58 int
  59 gmx_ana_nbsearch_create(gmx_ana_nbsearch_t **d, real cutoff, int maxn);
  60 /** Free memory allocated for neighborhood search. */
  61 void
  62 gmx_ana_nbsearch_free(gmx_ana_nbsearch_t *d);
  63
  64 /** Initializes neighborhood search for a new frame. */
  65 int
  66 gmx_ana_nbsearch_init(gmx_ana_nbsearch_t *d, t_pbc *pbc, int n, rvec x[]);
  67 /** Initializes neighborhood search for a frame using \c gmx_ana_pos_t.  */
  68 int
  69 gmx_ana_nbsearch_pos_init(gmx_ana_nbsearch_t *d, t_pbc *pbc,
  70                           struct gmx_ana_pos_t *p);
  71 /** Sets the exclusions for the next neighborhood search. */
  72 int
  73 gmx_ana_nbsearch_set_excl(gmx_ana_nbsearch_t *d, int nexcl, int excl[]);
  74 /** Check whether a point is within a neighborhood. */
  75 gmx_bool
  76 gmx_ana_nbsearch_is_within(gmx_ana_nbsearch_t *d, rvec x);
  77 /** Check whether a position is within a neighborhood. */
  78 gmx_bool
  79 gmx_ana_nbsearch_pos_is_within(gmx_ana_nbsearch_t *d,
  80                                struct gmx_ana_pos_t *p, int i);
  81 /** Calculates the minimun distance from the reference points. */
  82 real
  83 gmx_ana_nbsearch_mindist(gmx_ana_nbsearch_t *d, rvec x);
  84 /** Calculates the minimun distance from the reference points. */
  85 real
  86 gmx_ana_nbsearch_pos_mindist(gmx_ana_nbsearch_t *d,
  87                              struct gmx_ana_pos_t *p, int i);
  88 /** Finds the first reference position within the cutoff. */
  89 gmx_bool
  90 gmx_ana_nbsearch_first_within(gmx_ana_nbsearch_t *d, rvec x, int *jp);
  91 /** Finds the first reference position within the cutoff. */
  92 gmx_bool
  93 gmx_ana_nbsearch_pos_first_within(gmx_ana_nbsearch_t *d,
  94                                   struct gmx_ana_pos_t *p, int i, int *jp);
  95 /** Finds the next reference position within the cutoff. */
  96 gmx_bool
  97 gmx_ana_nbsearch_next_within(gmx_ana_nbsearch_t *d, int *jp);
  98
  99 #ifdef __cplusplus
 100 }
 101 #endif
 102
 103 #endif