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36 * \brief API for handling positions.
38 * \author Teemu Murtola <teemu.murtola@gmail.com>
39 * \ingroup module_selection
41 #ifndef GMX_SELECTION_POSITION_H
42 #define GMX_SELECTION_POSITION_H
44 #include "gromacs/math/vectypes.h"
45 #include "gromacs/selection/indexutil.h"
48 * Stores a set of positions together with their origins.
52 //! Initializes an empty position structure.
56 //! Returns the number of positions.
57 int count() const { return m.mapb.nr; }
64 * Velocities (can be NULL).
68 * Forces (can be NULL).
72 * Mapping of the current positions to the original group.
74 * \see gmx_ana_indexmap_t
78 * Number of elements allocated for \c x.
83 /** Ensures that enough memory has been allocated to store positions. */
85 gmx_ana_pos_reserve(gmx_ana_pos_t *pos, int n, int isize);
86 /** Request memory allocation for velocities. */
88 gmx_ana_pos_reserve_velocities(gmx_ana_pos_t *pos);
89 /** Request memory allocation for forces. */
91 gmx_ana_pos_reserve_forces(gmx_ana_pos_t *pos);
92 /** Reserves memory for use with gmx_ana_pos_append_init(). */
94 gmx_ana_pos_reserve_for_append(gmx_ana_pos_t *pos, int n, int isize,
95 bool bVelocities, bool bForces);
96 /** Initializes a \c gmx_ana_pos_t to represent a constant position. */
98 gmx_ana_pos_init_const(gmx_ana_pos_t *pos, const rvec x);
99 /** Copies the evaluated positions to a preallocated data structure. */
101 gmx_ana_pos_copy(gmx_ana_pos_t *dest, gmx_ana_pos_t *src, bool bFirst);
103 /** Sets the number of positions in a position structure. */
105 gmx_ana_pos_set_nr(gmx_ana_pos_t *pos, int n);
106 /** Empties a position data structure with full initialization. */
108 gmx_ana_pos_empty_init(gmx_ana_pos_t *pos);
109 /** Empties a position data structure. */
111 gmx_ana_pos_empty(gmx_ana_pos_t *pos);
112 /** Appends a position to a preallocated data structure with full
115 gmx_ana_pos_append_init(gmx_ana_pos_t *dest, gmx_ana_pos_t *src, int i);
116 /** Appends a position to a preallocated data structure. */
118 gmx_ana_pos_append(gmx_ana_pos_t *dest, gmx_ana_pos_t *src, int i, int refid);
119 /** Updates position data structure state after appends. */
121 gmx_ana_pos_append_finish(gmx_ana_pos_t *pos);
123 /** Appends atoms from a position into a preallocated index group. */
124 gmx_ana_pos_add_to_group(gmx_ana_index_t *g, gmx_ana_pos_t *src, int i);