src/gromacs/selection/selparam.h

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  35 /*! \internal \file
  36  * \brief API for handling parameters used in selections.
  37  *
  38  * There should be no need to use the data structures or call the
  39  * functions in this file directly unless implementing a custom selection
  40  * method.
  41  *
  42  * More details can be found on the page discussing
  43  * \ref page_module_selection_custom "custom selection methods".
  44  *
  45  * \author Teemu Murtola <teemu.murtola@gmail.com>
  46  * \ingroup module_selection
  47  */
  48 #ifndef GMX_SELECTION_SELPARAM_H
  49 #define GMX_SELECTION_SELPARAM_H
  50
  51 #include "gromacs/selection/indexutil.h"
  52
  53 #include "selvalue.h"
  54
  55 /*! \name Parameter flags
  56  * \anchor selparam_flags
  57  */
  58 /*@{*/
  59 /*! \brief
  60  * This flag is set if the user has provided the parameter.
  61  *
  62  * This flag is set automatically, and should not be set by the user.
  63  */
  64 #define SPAR_SET      1
  65 /*! \brief
  66  * If not set, an error is reported if the parameter is not specified by the
  67  * user.
  68  */
  69 #define SPAR_OPTIONAL 2
  70 /*! \brief
  71  * If set, the parameter value can be dynamic, i.e., be different for
  72  * different frames.
  73  *
  74  * If set, the parameter value should only be accessed in the update function
  75  * of \c gmx_ana_selmethod_t.
  76  * The flag is cleared before sel_initfunc() if the value provided is actually
  77  * static.
  78  */
  79 #define SPAR_DYNAMIC  4
  80 /*! \brief
  81  * If set, the parameter value is parsed into sorted ranges.
  82  *
  83  * Can only be specified for integer parameters.
  84  * If specified, the value of the parameter (\c gmx_ana_selparam_t::val)
  85  * consists of sets of two integers, each specifying a range.
  86  * The values give the endpoints of the ranges (inclusive).
  87  * The ranges are sorted and overlapping/continuous ranges are merged into
  88  * a single range to minimize the number of ranges.
  89  *
  90  * If this flag is specified, \c gmx_ana_selparam_t::nval gives the number of
  91  * ranges. \p gmx_ana_selparam_t::nval should be 1 or \ref SPAR_VARNUM should be
  92  * specified; other values would lead to unpredictable behavior.
  93  */
  94 #define SPAR_RANGES   8
  95 /*! \brief
  96  * If set, the parameter can have any number of values.
  97  *
  98  * If specified, the data pointer in \c gmx_ana_selparam_t::val should be NULL;
  99  * the memory is allocated by the parameter parser.
 100  * The implementation of the method should ensure that the pointer to the
 101  * allocated memory is stored somewhere in sel_initfunc();
 102  * otherwise, the memory is lost.
 103  *
 104  * The initial value of \c gmx_ana_selparam_t::nval is not used with this flag.
 105  * Instead, it will give the number of actual values provided by the user
 106  * after the parameters have been parsed.
 107  * For consistency, it should be initialized to -1.
 108  *
 109  * Cannot be combined with \ref GROUP_VALUE parameters.
 110  */
 111 #define SPAR_VARNUM   16
 112 /*! \brief
 113  * If set, the parameter can have a separate value for each atom.
 114  *
 115  * The flag is cleared before sel_initfunc() if the value provided is actually
 116  * a single value.
 117  *
 118  * Cannot be combined with \ref POS_VALUE or \ref GROUP_VALUE parameters.
 119  */
 120 #define SPAR_ATOMVAL  32
 121 /*! \brief
 122  * If set, the parameter takes one of a set of predefined strings.
 123  *
 124  * Can only be specified for a \ref STR_VALUE parameter that takes a single
 125  * string.
 126  * The data pointer in \c gmx_ana_selparam_t::val should be initialized into an
 127  * array of strings such that the first and last elements are NULL, and the
 128  * rest give the possible values. For optional values, the second element in
 129  * the array should give the default value. The string given by the user is
 130  * matched against the beginnings of the given strings, and if a unique match
 131  * is found, the first pointer in the array will be initialized to point to
 132  * the matching string.
 133  * The data pointer can be initialized as a static array; duplication of the
 134  * array for multiple instances of the same method is automatically taken care
 135  * of.
 136  */
 137 #define SPAR_ENUMVAL  128
 138 /*@}*/
 139
 140 /*! \internal \brief
 141  * Describes a single parameter for a selection method.
 142  */
 143 typedef struct gmx_ana_selparam_t
 144 {
 145     /** Name of the parameter. */
 146     const char         *name;
 147     /*! \brief
 148      * The parameter value.
 149      *
 150      * Type \ref NO_VALUE can be used to define a boolean parameter.
 151      * The number of values should be 0 for boolean parameters.
 152      *
 153      * The value pointer be initialized to NULL in the definition of a
 154      * \c gmx_ana_selmethod_t and initialized in the
 155      * \c gmx_ana_selmethod_t::init_data call
 156      * (see sel_datafunc()).
 157      * However, if \ref SPAR_VARNUM is provided and the parameter is not
 158      * \ref POS_VALUE, this field should not be initialized. Instead,
 159      * sufficient memory is allocated automatically and the pointer should be
 160      * stored in \c gmx_ana_selmethod_t::init
 161      * (see sel_initfunc()).
 162      *
 163      * The values cannot be accessed outside these two functions: the compiler
 164      * makes a copy of the parameter structure for each instance of the
 165      * method, and the original parameter array is not changed.
 166      */
 167     gmx_ana_selvalue_t  val;
 168     /*! \brief
 169      * Pointer to store the number of values.
 170      *
 171      * If not NULL, the number of values for the parameter is stored in the
 172      * pointed value.
 173      * Should be specified if \ref SPAR_VARNUM and \ref SPAR_DYNAMIC are both
 174      * set.
 175      *
 176      * Should be initialized to NULL in the definition a \c gmx_ana_selmethod_t
 177      * and initialized in sel_datafunc().
 178      */
 179     int                *nvalptr;
 180     /*! \brief
 181      * Flags that alter the way the parameter is parsed/handled.
 182      *
 183      * See \ref selparam_flags for allowed values.
 184      */
 185     int                 flags;
 186 } gmx_ana_selparam_t;
 187
 188 /** Finds a parameter from an array by name. */
 189 gmx_ana_selparam_t *
 190 gmx_ana_selparam_find(const char *name, int nparam, gmx_ana_selparam_t *param);
 191
 192 #endif