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32 * \brief API for handling parameters used in selections.
34 * There should be no need to use the data structures or call the
35 * functions in this file directly unless implementing a custom selection
38 * More details can be found on the page discussing
39 * \ref page_module_selection_custom "custom selection methods".
41 * \author Teemu Murtola <teemu.murtola@cbr.su.se>
42 * \ingroup module_selection
44 #ifndef GMX_SELECTION_SELPARAM_H
45 #define GMX_SELECTION_SELPARAM_H
47 #include "indexutil.h"
50 /*! \name Parameter flags
51 * \anchor selparam_flags
55 * This flag is set if the user has provided the parameter.
57 * This flag is set automatically, and should not be set by the user.
61 * If not set, an error is reported if the parameter is not specified by the
64 #define SPAR_OPTIONAL 2
66 * If set, the parameter value can be dynamic, i.e., be different for
69 * If set, the parameter value should only be accessed in the update function
70 * of \c gmx_ana_selmethod_t.
71 * The flag is cleared before sel_initfunc() if the value provided is actually
74 #define SPAR_DYNAMIC 4
76 * If set, the parameter value is parsed into sorted ranges.
78 * Can only be specified for integer parameters.
79 * If specified, the value of the parameter (\c gmx_ana_selparam_t::val)
80 * consists of sets of two integers, each specifying a range.
81 * The values give the endpoints of the ranges (inclusive).
82 * The ranges are sorted and overlapping/continuous ranges are merged into
83 * a single range to minimize the number of ranges.
85 * If this flag is specified, \c gmx_ana_selparam_t::nval gives the number of
86 * ranges. \p gmx_ana_selparam_t::nval should be 1 or \ref SPAR_VARNUM should be
87 * specified; other values would lead to unpredictable behavior.
91 * If set, the parameter can have any number of values.
93 * If specified, the data pointer in \c gmx_ana_selparam_t::val should be NULL;
94 * the memory is allocated by the parameter parser.
95 * The implementation of the method should ensure that the pointer to the
96 * allocated memory is stored somewhere in sel_initfunc();
97 * otherwise, the memory is lost.
99 * The initial value of \c gmx_ana_selparam_t::nval is not used with this flag.
100 * Instead, it will give the number of actual values provided by the user
101 * after the parameters have been parsed.
102 * For consistency, it should be initialized to -1.
104 * Cannot be combined with \ref GROUP_VALUE parameters.
106 #define SPAR_VARNUM 16
108 * If set, the parameter can have a separate value for each atom.
110 * The flag is cleared before sel_initfunc() if the value provided is actually
113 * Cannot be combined with \ref POS_VALUE or \ref GROUP_VALUE parameters.
115 #define SPAR_ATOMVAL 32
117 * If set, the parameter takes one of a set of predefined strings.
119 * Can only be specified for a \ref STR_VALUE parameter that takes a single
121 * The data pointer in \c gmx_ana_selparam_t::val should be initialized into an
122 * array of strings such that the first and last elements are NULL, and the
123 * rest give the possible values. For optional values, the second element in
124 * the array should give the default value. The string given by the user is
125 * matched against the beginnings of the given strings, and if a unique match
126 * is found, the first pointer in the array will be initialized to point to
127 * the matching string.
128 * The data pointer can be initialized as a static array; duplication of the
129 * array for multiple instances of the same method is automatically taken care
132 #define SPAR_ENUMVAL 128
136 * Describes a single parameter for a selection method.
138 typedef struct gmx_ana_selparam_t
140 /** Name of the parameter. */
143 * The parameter value.
145 * Type \ref NO_VALUE can be used to define a boolean parameter.
146 * The number of values should be 0 for boolean parameters.
148 * The value pointer be initialized to NULL in the definition of a
149 * \c gmx_ana_selmethod_t and initialized in the
150 * \c gmx_ana_selmethod_t::init_data call
151 * (see sel_datafunc()).
152 * However, if \ref SPAR_VARNUM is provided and the parameter is not
153 * \ref POS_VALUE, this field should not be initialized. Instead,
154 * sufficient memory is allocated automatically and the pointer should be
155 * stored in \c gmx_ana_selmethod_t::init
156 * (see sel_initfunc()).
158 * The values cannot be accessed outside these two functions: the compiler
159 * makes a copy of the parameter structure for each instance of the
160 * method, and the original parameter array is not changed.
162 gmx_ana_selvalue_t val;
164 * Pointer to store the number of values.
166 * If not NULL, the number of values for the parameter is stored in the
168 * Should be specified if \ref SPAR_VARNUM and \ref SPAR_DYNAMIC are both
171 * Should be initialized to NULL in the definition a \c gmx_ana_selmethod_t
172 * and initialized in sel_datafunc().
176 * Flags that alter the way the parameter is parsed/handled.
178 * See \ref selparam_flags for allowed values.
181 } gmx_ana_selparam_t;
183 /** Finds a parameter from an array by name. */
185 gmx_ana_selparam_find(const char *name, int nparam, gmx_ana_selparam_t *param);