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37 * Declares ::gmx_ana_selvalue_t.
39 * There should be no need to use the data structures in this file directly
40 * unless implementing a custom selection routine.
42 * \author Teemu Murtola <teemu.murtola@gmail.com>
43 * \ingroup module_selection
45 #ifndef GMX_SELECTION_SELVALUE_H
46 #define GMX_SELECTION_SELVALUE_H
48 #include "gromacs/utility/real.h"
50 /** Defines the value type of a different selection objects. */
53 NO_VALUE, /**< No value; either an error condition or an boolean
55 INT_VALUE, /**< One or more integer values. */
56 REAL_VALUE, /**< One or more real values. */
57 STR_VALUE, /**< One or more string values. */
58 POS_VALUE, /**< One or more position values. */
59 GROUP_VALUE /**< One group of atoms. */
64 * Describes a value of a selection expression or of a selection method
67 * Which field in the union is used depends on the \p type.
69 typedef struct gmx_ana_selvalue_t
71 /** Type of the value. */
74 * Number of values in the array pointed by the union.
76 * Note that for position and group values, it is the number of
77 * data structures in the array, not the number of positions or
78 * the number of atoms in the group.
81 /** Pointer to the value. */
84 * Generic pointer for operations that do not need type information.
86 * Needs to be the first member to be able to use initialized arrays.
89 /** Integer value(s) (type \ref INT_VALUE). */
91 /** Real value(s) (type \ref REAL_VALUE). */
93 /** String value(s) (type \ref STR_VALUE). */
95 /** Structure for the position value(s) (type \ref POS_VALUE). */
96 struct gmx_ana_pos_t* p;
97 /** Group value (type \ref GROUP_VALUE). */
98 struct gmx_ana_index_t* g;
99 /** Boolean value (only parameters of type \ref NO_VALUE); */
103 * Number of elements allocated for the value array.
106 } gmx_ana_selvalue_t;
109 * Initializes an empty selection value structure.
111 * \param[out] val Output structure
113 * The type of \p val is not touched.
114 * Any contents of \p val are discarded without freeing.
116 void _gmx_selvalue_clear(gmx_ana_selvalue_t* val);
118 * Frees memory allocated for a selection value structure.
120 * \param[in,out] val Values to free.
122 * The type of \p val is not touched.
123 * If memory is not allocated, the value pointers are simply cleared without
126 void _gmx_selvalue_free(gmx_ana_selvalue_t* val);
128 * Reserve memory for storing selection values.
130 * \param[in,out] val Value structure to allocate.
131 * \param[in] n Maximum number of values needed.
133 * Reserves memory for the values within \p val to store at least \p n values,
134 * of the type specified in the \p val structure.
136 * If the type is \ref POS_VALUE or \ref GROUP_VALUE, memory is reserved for
137 * the data structures, but no memory is reserved inside these newly allocated
139 * Similarly, for \ref STR_VALUE values, the pointers are set to NULL.
140 * For other values, the memory is uninitialized.
142 void _gmx_selvalue_reserve(gmx_ana_selvalue_t* val, int n);
144 * Gets and releases the memory pointer for storing selection values.
146 * \param[in,out] val Value structure to release.
147 * \param[out] ptr Pointer where the values are stored.
148 * \param[out] nalloc Pointer where the values are stored.
150 * Returns the pointer where values of \p val were stored in \p ptr and
151 * \p nalloc, and clears the memory in \p val.
153 void _gmx_selvalue_getstore_and_release(gmx_ana_selvalue_t* val, void** ptr, int* nalloc);
155 * Sets the memory for storing selection values.
157 * \param[in,out] val Value structure to set storage for.
158 * \param[in] ptr Pointer where the values should be stored.
160 * Automatic memory management is disabled for \p ptr.
161 * Asserts if \p val had a previous storage that it owned, as that would result
164 void _gmx_selvalue_setstore(gmx_ana_selvalue_t* val, void* ptr);
166 * Sets the memory for storing selection values and marks it for automatic freeing.
168 * \param[in,out] val Value structure to set storage for.
169 * \param[in] ptr Pointer where the values should be stored.
170 * \param[in] nalloc Number of values allocated for \p ptr.
172 * Asserts if \p val had a previous storage that it owned, as that would result
175 void _gmx_selvalue_setstore_alloc(gmx_ana_selvalue_t* val, void* ptr, int nalloc);