src/gmxlib/selection/selelem.h

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  31 /*! \internal \file
  32  * \brief Definition of \c t_selelem and related things.
  33  *
  34  * The selection element trees constructed by the parser and the compiler
  35  * are described on the respective pages:
  36  * \ref selparser and \ref selcompiler.
  37  *
  38  * This is an implementation header: there should be no need to use it outside
  39  * this directory.
  40  */
  41 #ifndef SELECTION_ELEMENT_H
  42 #define SELECTION_ELEMENT_H
  43
  44 #include <types/simple.h>
  45
  46 #include <indexutil.h>
  47 #include <selvalue.h>
  48
  49 struct gmx_ana_poscalc_t;
  50 struct gmx_ana_selparam_t;
  51 struct gmx_ana_selmethod_t;
  52
  53 struct gmx_sel_evaluate_t;
  54 struct t_selelem;
  55
  56 /********************************************************************/
  57 /*! \name Enumerations for expression types
  58  ********************************************************************/
  59 /*@{*/
  60
  61 /** Defines the type of a \c t_selelem object. */
  62 typedef enum
  63 {
  64     /** Constant-valued expression. */
  65     SEL_CONST,
  66     /** Method expression that requires evaluation. */
  67     SEL_EXPRESSION,
  68     /** Boolean expression. */
  69     SEL_BOOLEAN,
  70     /** Root node of the evaluation tree. */
  71     SEL_ROOT,
  72     /** Subexpression that may be referenced several times. */
  73     SEL_SUBEXPR,
  74     /** Reference to a subexpression. */
  75     SEL_SUBEXPRREF,
  76     /** Post-processing of selection value. */
  77     SEL_MODIFIER
  78 } e_selelem_t;
  79
  80 /** Defines the boolean operation of \c t_selelem objects with type \ref SEL_BOOLEAN. */
  81 typedef enum
  82 {
  83     BOOL_NOT,           /**< Not */
  84     BOOL_AND,           /**< And */
  85     BOOL_OR,            /**< Or */
  86     BOOL_XOR            /**< Xor (not implemented). */
  87 } e_boolean_t;
  88
  89 /** Returns a string representation of the type of a \c t_selelem. */
  90 extern const char *
  91 _gmx_selelem_type_str(struct t_selelem *sel);
  92 /** Returns a string representation of the boolean type of a \ref SEL_BOOLEAN \c t_selelem. */
  93 extern const char *
  94 _gmx_selelem_boolean_type_str(struct t_selelem *sel);
  95 /** Returns a string representation of the type of a \c gmx_ana_selvalue_t. */
  96 extern const char *
  97 _gmx_sel_value_type_str(gmx_ana_selvalue_t *val);
  98
  99 /*@}*/
 100
 101
 102 /********************************************************************/
 103 /*! \name Selection expression flags
 104  * \anchor selelem_flags
 105  ********************************************************************/
 106 /*@{*/
 107 /*! \brief
 108  * Selection value flags are set.
 109  *
 110  * If this flag is set, the flags covered by \ref SEL_VALFLAGMASK
 111  * have been set properly for the element.
 112  */
 113 #define SEL_FLAGSSET    1
 114 /*! \brief
 115  * The element evaluates to a single value.
 116  *
 117  * This flag is always set for \ref GROUP_VALUE elements.
 118  */
 119 #define SEL_SINGLEVAL   2
 120 /*! \brief
 121  * The element evaluates to one value for each input atom.
 122  */
 123 #define SEL_ATOMVAL     4
 124 /*! \brief
 125  * The element evaluates to an arbitrary number of values.
 126  */
 127 #define SEL_VARNUMVAL   8
 128 /*! \brief
 129  * The element (or one of its children) is dynamic.
 130  */
 131 #define SEL_DYNAMIC     16
 132 /*! \brief
 133  * Mask that covers the flags that describe the number of values.
 134  */
 135 #define SEL_VALTYPEMASK (SEL_SINGLEVAL | SEL_ATOMVAL | SEL_VARNUMVAL)
 136 /*! \brief
 137  * Mask that covers the flags that describe the value type.
 138  */
 139 #define SEL_VALFLAGMASK (SEL_FLAGSSET | SEL_VALTYPEMASK | SEL_DYNAMIC)
 140 /*! \brief
 141  * Data has been allocated for the \p v.u union.
 142  *
 143  * If not set, the \p v.u.ptr points to data allocated externally.
 144  * This is the case if the value of the element is used as a parameter
 145  * for a selection method or if the element evaluates the final value of
 146  * a selection.
 147  *
 148  * Even if the flag is set, \p v.u.ptr can be NULL during initialization.
 149  */
 150 #define SEL_ALLOCVAL    (1<<8)
 151 /*! \brief
 152  * Data has been allocated for the group/position structure.
 153  *
 154  * If not set, the memory allocated for fields in \p v.u.g or \p v.u.p is
 155  * managed externally.
 156  *
 157  * This field has no effect if the value type is not \ref GROUP_VALUE or
 158  * \ref POS_VALUE, but should not be set.
 159  */
 160 #define SEL_ALLOCDATA   (1<<9)
 161 /*! \brief
 162  * \p method->init_frame should be called for the frame.
 163  */
 164 #define SEL_INITFRAME   (1<<10)
 165 /*! \brief
 166  * Parameter has been evaluated for the current frame.
 167  *
 168  * This flag is set for children of \ref SEL_EXPRESSION elements (which
 169  * describe method parameters) after the element has been evaluated for the
 170  * current frame.
 171  * It is not set for \ref SEL_ATOMVAL elements, because they may need to
 172  * be evaluated multiple times.
 173  */
 174 #define SEL_EVALFRAME   (1<<11)
 175 /*! \brief
 176  * \p method->init has been called.
 177  */
 178 #define SEL_METHODINIT  (1<<12)
 179 /*! \brief
 180  * \p method->outinit has been called.
 181  *
 182  * This flag is also used for \ref SEL_SUBEXPRREF elements.
 183  */
 184 #define SEL_OUTINIT     (1<<13)
 185 /*@}*/
 186
 187
 188 /********************************************************************/
 189 /*! \name Selection expression data structures and functions
 190  ********************************************************************/
 191 /*@{*/
 192
 193 struct t_selelem;
 194
 195 /*! \brief
 196  * Function pointer for evaluating a \c t_selelem.
 197  */
 198 typedef int (*sel_evalfunc)(struct gmx_sel_evaluate_t *data,
 199                             struct t_selelem *sel, gmx_ana_index_t *g);
 200
 201 /*! \internal \brief
 202  * Represents an element of a selection expression.
 203  */
 204 typedef struct t_selelem
 205 {
 206     /*! \brief Name of the element.
 207      *
 208      * This field is only used for informative purposes.
 209      * It is always either NULL or a pointer to a string.
 210      * Memory is never allocated for it directly.
 211      */
 212     const char                         *name;
 213     /** Type of the element. */
 214     e_selelem_t                         type;
 215     /*! \brief
 216      * Value storage of the element.
 217      *
 218      * This field contains the evaluated value of the element, as well as
 219      * the output value type.
 220      */
 221     gmx_ana_selvalue_t                  v;
 222     /*! \brief
 223      * Evaluation function for the element.
 224      *
 225      * Can be either NULL (if the expression is a constant and does not require
 226      * evaluation) or point to one of the functions defined in evaluate.h.
 227      */
 228     sel_evalfunc                        evaluate;
 229     /*! \brief
 230      * Information flags about the element.
 231      *
 232      * Allowed flags are listed here:
 233      * \ref selelem_flags "flags for \c t_selelem".
 234      */
 235     int                                 flags;
 236     /** Data required by the evaluation function. */
 237     union {
 238         /*! \brief Index group data for several element types.
 239          *
 240          *  - \ref SEL_CONST : if the value type is \ref GROUP_VALUE,
 241          *    this field holds the unprocessed group value.
 242          *  - \ref SEL_ROOT : holds the group value for which the
 243          *    selection subtree should be evaluated.
 244          *  - \ref SEL_SUBEXPR : holds the group for which the subexpression
 245          *    has been evaluated.
 246          */
 247         gmx_ana_index_t                 cgrp;
 248         /** Data for \ref SEL_EXPRESSION and \ref SEL_MODIFIER elements. */
 249         struct {
 250             /** Pointer the the method used in this expression. */
 251             struct gmx_ana_selmethod_t *method;
 252             /** Pointer to the data allocated by the method's \p init_data (see sel_datafunc()). */
 253             void                       *mdata;
 254             /** Pointer to the position data passed to the method. */
 255             struct gmx_ana_pos_t       *pos;
 256             /** Pointer to the evaluation data for \p pos. */
 257             struct gmx_ana_poscalc_t   *pc;
 258         }                               expr;
 259         /** Operation type for \ref SEL_BOOLEAN elements. */
 260         e_boolean_t                     boolt;
 261         /** Associated selection parameter for \ref SEL_SUBEXPRREF elements. */
 262         struct gmx_ana_selparam_t      *param;
 263     }                                   u;
 264     /** Internal data for the selection compiler. */
 265     struct t_compiler_data             *cdata;
 266
 267     /*! \brief The first child element.
 268      *
 269      * Other children can be accessed through the \p next field of \p child.
 270      */
 271     struct t_selelem                    *child;
 272     /** The next sibling element. */
 273     struct t_selelem                    *next;
 274     /*! \brief Number of references to this element.
 275      *
 276      * Should be larger than one only for \ref SEL_SUBEXPR elements.
 277      */
 278     int                                  refcount;
 279 } t_selelem;
 280
 281 /** Allocates memory and performs some common initialization for a \c t_selelem. */
 282 extern t_selelem *
 283 _gmx_selelem_create(e_selelem_t type);
 284 /** Sets the value type of a \c t_selelem. */
 285 extern int
 286 _gmx_selelem_set_vtype(t_selelem *sel, e_selvalue_t vtype);
 287 /** Frees the memory allocated for a \c t_selelem structure and all its children. */
 288 extern void
 289 _gmx_selelem_free(t_selelem *sel);
 290 /** Frees the memory allocated for a \c t_selelem structure, all its children, and also all structures referenced through t_selelem::next fields. */
 291 extern void
 292 _gmx_selelem_free_chain(t_selelem *first);
 293
 294 /** Frees the memory allocated for the \c t_selelem::d union. */
 295 extern void
 296 _gmx_selelem_free_values(t_selelem *sel);
 297 /** Frees the memory allocated for the \c t_selelem::u.expr field. */
 298 extern void
 299 _gmx_selelem_free_exprdata(t_selelem *sel);
 300 /* In compiler.c */
 301 /** Frees the memory allocated for the selection compiler. */
 302 extern void
 303 _gmx_selelem_free_compiler_data(t_selelem *sel);
 304
 305 /** Prints a human-readable version of a selection element subtree. */
 306 extern void
 307 _gmx_selelem_print_tree(FILE *fp, t_selelem *root, bool bValues, int level);
 308
 309 /** Returns TRUE if the selection element subtree requires topology information for evaluation. */
 310 extern bool
 311 _gmx_selelem_requires_top(t_selelem *root);
 312
 313 /* In sm_insolidangle.c */
 314 /** Returns TRUE if the covered fraction of the selection can be calculated. */
 315 extern bool
 316 _gmx_selelem_can_estimate_cover(t_selelem *sel);
 317 /** Returns the covered fraction of the selection for the current frame. */
 318 extern real
 319 _gmx_selelem_estimate_coverfrac(t_selelem *sel);
 320
 321 /*@}*/
 322
 323 #endif