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39 * \brief API for handling positions.
46 #include "indexutil.h"
53 * Stores a set of positions together with their origins.
55 typedef struct gmx_ana_pos_t
58 * Number of positions.
66 * Velocities (can be NULL).
70 * Forces (can be NULL).
74 * Mapping of the current positions to the original group.
76 * \see gmx_ana_indexmap_t
80 * Pointer to the current evaluation group.
84 * Number of elements allocated for \c x.
89 /** Initializes an empty position structure. */
91 gmx_ana_pos_clear(gmx_ana_pos_t
*pos
);
92 /** Ensures that enough memory has been allocated to store positions. */
94 gmx_ana_pos_reserve(gmx_ana_pos_t
*pos
, int n
, int isize
);
95 /** Request memory allocation for velocities. */
97 gmx_ana_pos_reserve_velocities(gmx_ana_pos_t
*pos
);
98 /** Request memory allocation for forces. */
100 gmx_ana_pos_reserve_forces(gmx_ana_pos_t
*pos
);
101 /** Initializes a \c gmx_ana_pos_t to represent a constant position. */
103 gmx_ana_pos_init_const(gmx_ana_pos_t
*pos
, rvec x
);
104 /** Frees the memory allocated for position storage. */
106 gmx_ana_pos_deinit(gmx_ana_pos_t
*pos
);
107 /** Frees the memory allocated for positions. */
109 gmx_ana_pos_free(gmx_ana_pos_t
*pos
);
110 /** Copies the evaluated positions to a preallocated data structure. */
112 gmx_ana_pos_copy(gmx_ana_pos_t
*dest
, gmx_ana_pos_t
*src
, gmx_bool bFirst
);
114 /** Sets the number of positions in a position structure. */
116 gmx_ana_pos_set_nr(gmx_ana_pos_t
*pos
, int n
);
117 /** Sets the evaluation group of a position data structure. */
119 gmx_ana_pos_set_evalgrp(gmx_ana_pos_t
*pos
, gmx_ana_index_t
*g
);
120 /** Empties a position data structure with full initialization. */
122 gmx_ana_pos_empty_init(gmx_ana_pos_t
*pos
);
123 /** Empties a position data structure. */
125 gmx_ana_pos_empty(gmx_ana_pos_t
*pos
);
126 /** Appends a position to a preallocated data structure with full
129 gmx_ana_pos_append_init(gmx_ana_pos_t
*dest
, gmx_ana_index_t
*g
,
130 gmx_ana_pos_t
*src
, int i
);
131 /** Appends a position to a preallocated data structure. */
133 gmx_ana_pos_append(gmx_ana_pos_t
*dest
, gmx_ana_index_t
*g
,
134 gmx_ana_pos_t
*src
, int i
, int refid
);
135 /** Updates position data structure state after appends. */
137 gmx_ana_pos_append_finish(gmx_ana_pos_t
*pos
);