include/nbsearch.h

   1 /*
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   3  *                This source code is part of
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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 {
  51 #endif
  52
  53 struct gmx_ana_pos_t;
  54
  55 /** Data structure for neighborhood searches. */
  56 typedef struct gmx_ana_nbsearch_t gmx_ana_nbsearch_t;
  57
  58 /** Create a new neighborhood search data structure. */
  59 extern int
  60 gmx_ana_nbsearch_create(gmx_ana_nbsearch_t **d, real cutoff, int maxn);
  61 /** Free memory allocated for neighborhood search. */
  62 extern void
  63 gmx_ana_nbsearch_free(gmx_ana_nbsearch_t *d);
  64
  65 /** Initializes neighborhood search for a new frame. */
  66 extern int
  67 gmx_ana_nbsearch_init(gmx_ana_nbsearch_t *d, t_pbc *pbc, int n, rvec x[]);
  68 /** Initializes neighborhood search for a frame using \c gmx_ana_pos_t.  */
  69 extern int
  70 gmx_ana_nbsearch_pos_init(gmx_ana_nbsearch_t *d, t_pbc *pbc,
  71                           struct gmx_ana_pos_t *p);
  72 /** Check whether a point is within a neighborhood. */
  73 extern bool
  74 gmx_ana_nbsearch_is_within(gmx_ana_nbsearch_t *d, rvec x);
  75 /** Check whether a position is within a neighborhood. */
  76 extern bool
  77 gmx_ana_nbsearch_pos_is_within(gmx_ana_nbsearch_t *d,
  78                                struct gmx_ana_pos_t *p, int i);
  79 /** Calculates the minimun distance from the reference points. */
  80 extern real
  81 gmx_ana_nbsearch_mindist(gmx_ana_nbsearch_t *d, rvec x);
  82 /** Calculates the minimun distance from the reference points. */
  83 extern real
  84 gmx_ana_nbsearch_pos_mindist(gmx_ana_nbsearch_t *d,
  85                              struct gmx_ana_pos_t *p, int i);
  86
  87 #ifdef __cplusplus
  88 }
  89 #endif
  90
  91 #endif