src/gromacs/selection/selvalue.h

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  35 /*! \internal \file
  36  * \brief
  37  * Declares ::gmx_ana_selvalue_t.
  38  *
  39  * There should be no need to use the data structures in this file directly
  40  * unless implementing a custom selection routine.
  41  *
  42  * \author Teemu Murtola <teemu.murtola@gmail.com>
  43  * \ingroup module_selection
  44  */
  45 #ifndef GMX_SELECTION_SELVALUE_H
  46 #define GMX_SELECTION_SELVALUE_H
  47
  48 #include "gromacs/utility/real.h"
  49
  50 /** Defines the value type of a different selection objects. */
  51 typedef enum
  52 {
  53     NO_VALUE,           /**< No value; either an error condition or an boolean
  54                              parameter. */
  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. */
  60 } e_selvalue_t;
  61
  62 /*! \internal
  63  * \brief
  64  * Describes a value of a selection expression or of a selection method
  65  * parameter.
  66  *
  67  * Which field in the union is used depends on the \p type.
  68  */
  69 typedef struct gmx_ana_selvalue_t
  70 {
  71     /** Type of the value. */
  72     e_selvalue_t                type;
  73     /*! \brief
  74      * Number of values in the array pointed by the union.
  75      *
  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.
  79      */
  80     int                         nr;
  81     /** Pointer to the value. */
  82     union {
  83         /*! \brief
  84          * Generic pointer for operations that do not need type information.
  85          *
  86          * Needs to be the first member to be able to use initialized arrays.
  87          */
  88         void                   *ptr;
  89         /** Integer value(s) (type \ref INT_VALUE). */
  90         int                    *i;
  91         /** Real value(s) (type \ref REAL_VALUE). */
  92         real                   *r;
  93         /** String value(s) (type \ref STR_VALUE). */
  94         char                  **s;
  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); */
 100         bool                   *b;
 101     }                           u;
 102     /*! \brief
 103      * Number of elements allocated for the value array.
 104      */
 105     int                         nalloc;
 106 } gmx_ana_selvalue_t;
 107
 108 /*! \brief
 109  * Initializes an empty selection value structure.
 110  *
 111  * \param[out] val  Output structure
 112  *
 113  * The type of \p val is not touched.
 114  * Any contents of \p val are discarded without freeing.
 115  */
 116 void
 117 _gmx_selvalue_clear(gmx_ana_selvalue_t *val);
 118 /*! \brief
 119  * Frees memory allocated for a selection value structure.
 120  *
 121  * \param[in,out] val  Values to free.
 122  *
 123  * The type of \p val is not touched.
 124  * If memory is not allocated, the value pointers are simply cleared without
 125  * freeing.
 126  */
 127 void
 128 _gmx_selvalue_free(gmx_ana_selvalue_t *val);
 129 /*! \brief
 130  * Reserve memory for storing selection values.
 131  *
 132  * \param[in,out] val  Value structure to allocate.
 133  * \param[in]     n    Maximum number of values needed.
 134  *
 135  * Reserves memory for the values within \p val to store at least \p n values,
 136  * of the type specified in the \p val structure.
 137  *
 138  * If the type is \ref POS_VALUE or \ref GROUP_VALUE, memory is reserved for
 139  * the data structures, but no memory is reserved inside these newly allocated
 140  * data structures.
 141  * Similarly, for \ref STR_VALUE values, the pointers are set to NULL.
 142  * For other values, the memory is uninitialized.
 143  */
 144 void
 145 _gmx_selvalue_reserve(gmx_ana_selvalue_t *val, int n);
 146 /*! \brief
 147  * Gets and releases the memory pointer for storing selection values.
 148  *
 149  * \param[in,out] val    Value structure to release.
 150  * \param[out]    ptr    Pointer where the values are stored.
 151  * \param[out]    nalloc Pointer where the values are stored.
 152  *
 153  * Returns the pointer where values of \p val were stored in \p ptr and
 154  * \p nalloc, and clears the memory in \p val.
 155  */
 156 void
 157 _gmx_selvalue_getstore_and_release(gmx_ana_selvalue_t *val, void **ptr, int *nalloc);
 158 /*! \brief
 159  * Sets the memory for storing selection values.
 160  *
 161  * \param[in,out] val    Value structure to set storage for.
 162  * \param[in]     ptr    Pointer where the values should be stored.
 163  *
 164  * Automatic memory management is disabled for \p ptr.
 165  * Asserts if \p val had a previous storage that it owned, as that would result
 166  * in a memory leak.
 167  */
 168 void
 169 _gmx_selvalue_setstore(gmx_ana_selvalue_t *val, void *ptr);
 170 /*! \brief
 171  * Sets the memory for storing selection values and marks it for automatic freeing.
 172  *
 173  * \param[in,out] val    Value structure to set storage for.
 174  * \param[in]     ptr    Pointer where the values should be stored.
 175  * \param[in]     nalloc Number of values allocated for \p ptr.
 176  *
 177  * Asserts if \p val had a previous storage that it owned, as that would result
 178  * in a memory leak.
 179  */
 180 void
 181 _gmx_selvalue_setstore_alloc(gmx_ana_selvalue_t *val, void *ptr, int nalloc);
 182
 183 #endif