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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 "../legacyheaders/types/simple.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;
108 /** Initializes an empty selection value structure. */
110 _gmx_selvalue_clear(gmx_ana_selvalue_t *val);
111 /** Reserve memory for storing selection values. */
113 _gmx_selvalue_reserve(gmx_ana_selvalue_t *val, int n);
114 /** Sets the memory for storing selection values. */
116 _gmx_selvalue_setstore(gmx_ana_selvalue_t *val, void *ptr);
117 /** Sets the memory for storing selection values and marks it for automatic freeing. */
119 _gmx_selvalue_setstore_alloc(gmx_ana_selvalue_t *val, void *ptr, int nalloc);