src/gromacs/selection/evaluate.h

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  36 /*! \internal \file
  37  * \brief Evaluation functions for sel_evalfunc().
  38  *
  39  * This is an implementation header: there should be no need to use it outside
  40  * this directory.
  41  * Users should only use SelectionCollection::evaluate() to evaluate
  42  * selections.
  43  *
  44  * The functions defined in this header file are all the possible values
  45  * for the gmx::SelectionTreeElement::evaluate field (in addition to NULL).
  46  *
  47  * \author Teemu Murtola <teemu.murtola@gmail.com>
  48  * \ingroup module_selection
  49  */
  50 #ifndef GMX_SELECTION_EVALUATE_H
  51 #define GMX_SELECTION_EVALUATE_H
  52
  53 #include "selelem.h"
  54
  55 struct gmx_ana_index_t;
  56 struct gmx_mtop_t;
  57 struct gmx_sel_mempool_t;
  58 struct t_pbc;
  59 struct t_trxframe;
  60
  61 /*! \internal \brief
  62  * Data structure for passing information required during evaluation.
  63  */
  64 struct gmx_sel_evaluate_t
  65 {
  66     /** Memory pool for intermediate values. */
  67     gmx_sel_mempool_t* mp;
  68     /** Index group that contains all the atoms. */
  69     gmx_ana_index_t* gall;
  70     /** Topology information. */
  71     const gmx_mtop_t* top;
  72     /** Current frame. */
  73     t_trxframe* fr;
  74     /** PBC data. */
  75     t_pbc* pbc;
  76 };
  77
  78 /*! \name Utility functions
  79  */
  80 /*@{*/
  81 /** Initializes an evaluation data structure. */
  82 void _gmx_sel_evaluate_init(gmx_sel_evaluate_t* data,
  83                             gmx_sel_mempool_t*  mp,
  84                             gmx_ana_index_t*    gall,
  85                             const gmx_mtop_t*   top,
  86                             t_trxframe*         fr,
  87                             t_pbc*              pbc);
  88 /** Evaluates the children of a general selection element. */
  89 void _gmx_sel_evaluate_children(gmx_sel_evaluate_t*                     data,
  90                                 const gmx::SelectionTreeElementPointer& sel,
  91                                 gmx_ana_index_t*                        g);
  92 /** Evaluates the children of a \ref SEL_EXPRESSION element. */
  93 void _gmx_sel_evaluate_method_params(gmx_sel_evaluate_t*                     data,
  94                                      const gmx::SelectionTreeElementPointer& sel,
  95                                      gmx_ana_index_t*                        g);
  96 /*@}*/
  97
  98 /*! \name Misc. evaluation functions
  99  */
 100 /*@{*/
 101 /*! \brief
 102  * Evaluates a root selection element.
 103  *
 104  * \param[in] data Data for the current frame.
 105  * \param[in] sel Selection element being evaluated.
 106  * \param[in] g   Group for which \p sel should be evaluated
 107  *   (not used, can be NULL).
 108  * \returns   0 on success, a non-zero error code on error.
 109  *
 110  * Evaluates the first child element in the group defined by \p sel->u.cgrp.
 111  * If \p sel->u.cgrp is empty, nothing is done.
 112  * The value of \p sel is not touched (root elements do not evaluate to
 113  * values).
 114  *
 115  * This function can be used as gmx::SelectionTreeElement::evaluate for
 116  * \ref SEL_ROOT elements.
 117  */
 118 void _gmx_sel_evaluate_root(gmx_sel_evaluate_t*                     data,
 119                             const gmx::SelectionTreeElementPointer& sel,
 120                             gmx_ana_index_t*                        g);
 121 /*! \brief
 122  * Evaluates a static group selection element.
 123  *
 124  * \param[in] data Data for the current frame.
 125  * \param[in] sel Selection element being evaluated.
 126  * \param[in] g   Group for which \p sel should be evaluated.
 127  * \returns   0 for success.
 128  *
 129  * Sets the value of \p sel to the intersection of \p g and \p sel->u.cgrp.
 130  *
 131  * This function can be used as gmx::SelectionTreeElement::evaluate for
 132  * \ref SEL_CONST elements with value type \ref GROUP_VALUE.
 133  */
 134 void _gmx_sel_evaluate_static(gmx_sel_evaluate_t*                     data,
 135                               const gmx::SelectionTreeElementPointer& sel,
 136                               gmx_ana_index_t*                        g);
 137 /** Evaluates an arithmetic expression element. */
 138 void _gmx_sel_evaluate_arithmetic(gmx_sel_evaluate_t*                     data,
 139                                   const gmx::SelectionTreeElementPointer& sel,
 140                                   gmx_ana_index_t*                        g);
 141 /*@}*/
 142
 143 /*! \name Subexpression evaluation functions
 144  */
 145 /*@{*/
 146 /** Evaluates a subexpression when there is only one reference. */
 147 void _gmx_sel_evaluate_subexpr_simple(gmx_sel_evaluate_t*                     data,
 148                                       const gmx::SelectionTreeElementPointer& sel,
 149                                       gmx_ana_index_t*                        g);
 150 /** Evaluates a subexpression when the evaluation group is static. */
 151 void _gmx_sel_evaluate_subexpr_staticeval(gmx_sel_evaluate_t*                     data,
 152                                           const gmx::SelectionTreeElementPointer& sel,
 153                                           gmx_ana_index_t*                        g);
 154 /** Evaluates a subexpression. */
 155 void _gmx_sel_evaluate_subexpr(gmx_sel_evaluate_t*                     data,
 156                                const gmx::SelectionTreeElementPointer& sel,
 157                                gmx_ana_index_t*                        g);
 158 /** Evaluates a subexpression reference when there are no other references. */
 159 void _gmx_sel_evaluate_subexprref_simple(gmx_sel_evaluate_t*                     data,
 160                                          const gmx::SelectionTreeElementPointer& sel,
 161                                          gmx_ana_index_t*                        g);
 162 /** Evaluates a subexpression reference. */
 163 void _gmx_sel_evaluate_subexprref(gmx_sel_evaluate_t*                     data,
 164                                   const gmx::SelectionTreeElementPointer& sel,
 165                                   gmx_ana_index_t*                        g);
 166 /*@}*/
 167
 168 /*! \name Method evaluation functions
 169  */
 170 /*@{*/
 171
 172 /** Evaluates a method expression. */
 173 void _gmx_sel_evaluate_method(gmx_sel_evaluate_t*                     data,
 174                               const gmx::SelectionTreeElementPointer& sel,
 175                               gmx_ana_index_t*                        g);
 176 /** Evaluates a modifier expression. */
 177 void _gmx_sel_evaluate_modifier(gmx_sel_evaluate_t*                     data,
 178                                 const gmx::SelectionTreeElementPointer& sel,
 179                                 gmx_ana_index_t*                        g);
 180 /*@}*/
 181
 182 /*! \name Boolean evaluation functions
 183  */
 184 /*@{*/
 185 /** Evaluates a boolean NOT element. */
 186 void _gmx_sel_evaluate_not(gmx_sel_evaluate_t*                     data,
 187                            const gmx::SelectionTreeElementPointer& sel,
 188                            gmx_ana_index_t*                        g);
 189 /** Evaluates a boolean AND element with short-circuiting. */
 190 void _gmx_sel_evaluate_and(gmx_sel_evaluate_t*                     data,
 191                            const gmx::SelectionTreeElementPointer& sel,
 192                            gmx_ana_index_t*                        g);
 193 /** Evaluates a boolean OR element with short-circuiting. */
 194 void _gmx_sel_evaluate_or(gmx_sel_evaluate_t*                     data,
 195                           const gmx::SelectionTreeElementPointer& sel,
 196                           gmx_ana_index_t*                        g);
 197 /*@}*/
 198
 199 #endif