include/position.h

   1 /*
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  31 /*! \file
  32  * \brief API for handling positions.
  33  */
  34 #ifndef POSITION_H
  35 #define POSITION_H
  36
  37 #include <typedefs.h>
  38
  39 #include <indexutil.h>
  40
  41 #ifdef __cplusplus
  42 extern "C"
  43 {
  44 #endif
  45
  46 /*! \brief
  47  * Stores a set of positions together with their origins.
  48  */
  49 typedef struct gmx_ana_pos_t
  50 {
  51     /*! \brief
  52      * Number of positions.
  53      */
  54     int                 nr;
  55     /*! \brief
  56      * Array of positions.
  57      */
  58     rvec               *x;
  59     /*! \brief
  60      * Mapping of the current positions to the original group.
  61      *
  62      * \see gmx_ana_indexmap_t
  63      */
  64     gmx_ana_indexmap_t  m;
  65     /*! \brief
  66      * Pointer to the current evaluation group.
  67      */
  68     gmx_ana_index_t    *g;
  69 } gmx_ana_pos_t;
  70
  71 //! Initializes an empty position structure.
  72 extern void
  73 gmx_ana_pos_clear(gmx_ana_pos_t *pos);
  74 //! Ensures that enough memory has been allocated to store positions.
  75 extern void
  76 gmx_ana_pos_reserve(gmx_ana_pos_t *pos, int n, int isize);
  77 //! Initializes a \c gmx_ana_pos_t to represent a constant position.
  78 extern void
  79 gmx_ana_pos_init_const(gmx_ana_pos_t *pos, rvec x);
  80 //! Frees the memory allocated for position storage.
  81 extern void
  82 gmx_ana_pos_deinit(gmx_ana_pos_t *pos);
  83 //! Frees the memory allocated for positions.
  84 extern void
  85 gmx_ana_pos_free(gmx_ana_pos_t *pos);
  86 //! Copies the evaluated positions to a preallocated data structure.
  87 extern void
  88 gmx_ana_pos_copy(gmx_ana_pos_t *dest, gmx_ana_pos_t *src, bool bFirst);
  89
  90 #ifdef __cplusplus
  91 }
  92 #endif
  93
  94 #endif