src/gmxlib/selection/selcollection.h

   1 /*
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  31 /*! \internal \file
  32  * \brief Definition of \c gmx_ana_selcollection_t.
  33  *
  34  * This is an implementation header: there should be no need to use it outside
  35  * this directory.
  36  */
  37 #ifndef SELECTION_COLLECTION_H
  38 #define SELECTION_COLLECTION_H
  39
  40 #include <typedefs.h>
  41
  42 #include <indexutil.h>
  43
  44 /*! \internal
  45  * \brief
  46  * Information for a collection of selections.
  47  *
  48  * The functions to deal with the structure are defined in selection.h.
  49  * The structure is allocated with gmx_ana_selcollection_create() and
  50  * freed with gmx_ana_selcollection_free().
  51  * Some default values must then be set with
  52  * gmx_ana_selcollection_set_refpostype() and
  53  * gmx_ana_selcollection_set_outpostype().
  54  *
  55  * After setting the default values, one or more selections can be parsed
  56  * with gmx_ana_selcollection_parse_*().
  57  * At latest at this point, the topology must be set with
  58  * gmx_ana_selcollection_set_topology() unless
  59  * gmx_ana_selcollection_requires_top() returns FALSE.
  60  * Once all selections are parsed, they must be compiled all at once using
  61  * gmx_ana_selcollection_compile().
  62  * After these calls, gmx_ana_selcollection_get_count() and
  63  * gmx_ana_selcollection_get_selections() can be used
  64  * to get the compiled selections.
  65  * gmx_ana_selcollection_evaluate() can be used to update the selections for a
  66  * new frame.
  67  * gmx_ana_selcollection_evaluate_fin() can be called after all the frames have
  68  * been processed to restore the selection values back to the ones they were
  69  * after gmx_ana_selcollection_compile(), i.e., dynamic selections have the
  70  * maximal index group as their value.
  71  *
  72  * At any point, gmx_ana_selcollection_requires_top() can be called to see
  73  * whether the information provided so far requires loading the topology.
  74  * gmx_ana_selcollection_print_tree() can be used to print the internal
  75  * representation of the selections (mostly useful for debugging).
  76  */
  77 struct gmx_ana_selcollection_t
  78 {
  79     /** Default reference position type for selections. */
  80     const char                 *rpost;
  81     /** Default output position type for selections. */
  82     const char                 *spost;
  83     /** TRUE if \ref POS_MASKONLY should be used for output position evaluation. */
  84     bool                        bMaskOnly;
  85
  86     /** Root of the selection element tree. */
  87     struct t_selelem           *root;
  88     /** Number of selections in \p sel. */
  89     int                         nr;
  90     /** Array of compiled selections. */
  91     struct gmx_ana_selection_t **sel;
  92     /** Number of variables defined. */
  93     int                            nvars;
  94     /** Selection strings for variables. */
  95     char                         **varstrs;
  96
  97     /** Topology for the collection. */
  98     t_topology                    *top;
  99     /** Index group that contains all the atoms. */
 100     struct gmx_ana_index_t         gall;
 101     /** Position calculation collection used for selection position evaluation. */
 102     struct gmx_ana_poscalc_coll_t *pcc;
 103     /** Parser symbol table. */
 104     struct gmx_sel_symtab_t     *symtab;
 105 };
 106
 107 /** Clears the symbol table in the collection */
 108 void
 109 _gmx_selcollection_clear_symtab(struct gmx_ana_selcollection_t *sc);
 110
 111 #endif