src/gromacs/selection/keywords.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2009,2010,2012,2014,2015 by the GROMACS development team.
   5  * Copyright (c) 2019,2020, by the GROMACS development team, led by
   6  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   7  * and including many others, as listed in the AUTHORS file in the
   8  * top-level source directory and at http://www.gromacs.org.
   9  *
  10  * GROMACS is free software; you can redistribute it and/or
  11  * modify it under the terms of the GNU Lesser General Public License
  12  * as published by the Free Software Foundation; either version 2.1
  13  * of the License, or (at your option) any later version.
  14  *
  15  * GROMACS is distributed in the hope that it will be useful,
  16  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  17  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  18  * Lesser General Public License for more details.
  19  *
  20  * You should have received a copy of the GNU Lesser General Public
  21  * License along with GROMACS; if not, see
  22  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  23  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  24  *
  25  * If you want to redistribute modifications to GROMACS, please
  26  * consider that scientific software is very special. Version
  27  * control is crucial - bugs must be traceable. We will be happy to
  28  * consider code for inclusion in the official distribution, but
  29  * derived work must not be called official GROMACS. Details are found
  30  * in the README & COPYING files - if they are missing, get the
  31  * official version at http://www.gromacs.org.
  32  *
  33  * To help us fund GROMACS development, we humbly ask that you cite
  34  * the research papers on the package. Check out http://www.gromacs.org.
  35  */
  36 /*! \internal \file
  37  * \brief Definitions of generic keyword evaluation structures.
  38  *
  39  * This is an implementation header: there should be no need to use it outside
  40  * this directory.
  41  *
  42  * \author Teemu Murtola <teemu.murtola@gmail.com>
  43  * \ingroup module_selection
  44  */
  45 #ifndef GMX_SELECTION_KEYWORDS_H
  46 #define GMX_SELECTION_KEYWORDS_H
  47
  48 #include "parsetree.h"
  49 #include "selelem.h"
  50
  51 struct gmx_ana_selmethod_t;
  52
  53 /** Selection method data for comparison expression evaluation. */
  54 extern struct gmx_ana_selmethod_t sm_compare;
  55
  56 /** Selection method data for integer keyword evaluation. */
  57 extern struct gmx_ana_selmethod_t sm_keyword_int;
  58 /** Selection method data for real keyword evaluation. */
  59 extern struct gmx_ana_selmethod_t sm_keyword_real;
  60 /** Selection method data for string keyword evaluation. */
  61 extern struct gmx_ana_selmethod_t sm_keyword_str;
  62 /** Selection method data for position keyword evaluation. */
  63 extern struct gmx_ana_selmethod_t sm_keyword_pos;
  64
  65 /** Prints information about a comparison expression. */
  66 void _gmx_selelem_print_compare_info(FILE* fp, void* data);
  67
  68 /*! \brief
  69  * Returns whether the selection element is a default position keyword.
  70  *
  71  * \param[in] sel   Selection element to query.
  72  * \returns   ``true`` if ``sel`` represents a position keyword evaluation that
  73  *     uses the default (implicit) position keyword.
  74  *
  75  * This method only works before the selection has been compiled.
  76  */
  77 bool _gmx_selelem_is_default_kwpos(const gmx::SelectionTreeElement& sel);
  78 /** Sets the position type for position keyword evaluation. */
  79 void _gmx_selelem_set_kwpos_type(gmx::SelectionTreeElement* sel, const char* type);
  80 /** Sets the flags for position keyword evaluation. */
  81 void _gmx_selelem_set_kwpos_flags(gmx::SelectionTreeElement* sel, int flags);
  82
  83 /** Sets the string match type for string keyword evaluation. */
  84 void _gmx_selelem_set_kwstr_match_type(const gmx::SelectionTreeElementPointer& sel,
  85                                        gmx::SelectionStringMatchType           matchType);
  86
  87 /** Does custom processing for parameters of the \c same selection method. */
  88 void _gmx_selelem_custom_init_same(struct gmx_ana_selmethod_t**                    method,
  89                                    const gmx::SelectionParserParameterListPointer& params,
  90                                    void*                                           scanner);
  91
  92 /*! \brief
  93  * Initializes a selection element for evaluating a keyword in a given group.
  94  *
  95  * \param[in]   method  Keyword selection method to evaluate.
  96  * \param[in]   child   The group/positions to evaluate \p method in.
  97  * \param[in]   scanner Scanner data structure.
  98  * \returns     Pointer to the created selection element.
  99  *
 100  * Creates a \ref SEL_EXPRESSION selection element that evaluates the keyword
 101  * method given by \p method in the group/positions given by \p child.
 102  *
 103  * \p child should be a selection tree that evaluates to \ref GROUP_VALUE or
 104  * \ref POS_VALUE.
 105  */
 106 gmx::SelectionTreeElementPointer _gmx_sel_init_keyword_evaluator(struct gmx_ana_selmethod_t* method,
 107                                                                  const gmx::SelectionTreeElementPointer& child,
 108                                                                  void* scanner);
 109
 110 #endif