include/selparam.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  10  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  11  * Copyright (c) 2001-2009, The GROMACS development team,
  12  * check out http://www.gromacs.org for more information.
  13
  14  * This program is free software; you can redistribute it and/or
  15  * modify it under the terms of the GNU General Public License
  16  * as published by the Free Software Foundation; either version 2
  17  * of the License, or (at your option) any later version.
  18  *
  19  * If you want to redistribute modifications, please consider that
  20  * scientific software is very special. Version control is crucial -
  21  * bugs must be traceable. We will be happy to consider code for
  22  * inclusion in the official distribution, but derived work must not
  23  * be called official GROMACS. Details are found in the README & COPYING
  24  * files - if they are missing, get the official version at www.gromacs.org.
  25  *
  26  * To help us fund GROMACS development, we humbly ask that you cite
  27  * the papers on the package - you can find them in the top README file.
  28  *
  29  * For more info, check our website at http://www.gromacs.org
  30  */
  31 /*! \file
  32  * \brief API for handling parameters used in selections.
  33  *
  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
  36  * method.
  37  *
  38  * More details can be found on the page discussing
  39  * \ref selmethods "custom selection methods".
  40  */
  41 #ifndef SELPARAM_H
  42 #define SELPARAM_H
  43
  44 #include "typedefs.h"
  45
  46 #include "indexutil.h"
  47 #include "selvalue.h"
  48
  49 #ifdef __cplusplus
  50 extern "C"
  51 {
  52 #endif
  53
  54 /*! \name Parameter flags
  55  * \anchor selparam_flags
  56  */
  57 /*@{*/
  58 /*! \brief
  59  * This flag is set if the user has provided the parameter.
  60  *
  61  * This flag is set automatically, and should not be set by the user.
  62  */
  63 #define SPAR_SET      1
  64 /*! \brief
  65  * If not set, an error is reported if the parameter is not specified by the
  66  * user.
  67  */
  68 #define SPAR_OPTIONAL 2
  69 /*! \brief
  70  * If set, the parameter value can be dynamic, i.e., be different for
  71  * different frames.
  72  *
  73  * If set, the parameter value should only be accessed in the update function
  74  * of \c gmx_ana_selmethod_t.
  75  * The flag is cleared before sel_initfunc() if the value provided is actually
  76  * static.
  77  */
  78 #define SPAR_DYNAMIC  4
  79 /*! \brief
  80  * If set, the parameter value is parsed into sorted ranges.
  81  *
  82  * Can only be specified for integer parameters.
  83  * If specified, the value of the parameter (\c gmx_ana_selparam_t::val)
  84  * consists of sets of two integers, each specifying a range.
  85  * The values give the endpoints of the ranges (inclusive).
  86  * The ranges are sorted and overlapping/continuous ranges are merged into
  87  * a single range to minimize the number of ranges.
  88  *
  89  * If this flag is specified, \c gmx_ana_selparam_t::nval gives the number of
  90  * ranges. \p gmx_ana_selparam_t::nval should be 1 or \ref SPAR_VARNUM should be
  91  * specified; other values would lead to unpredictable behavior.
  92  */
  93 #define SPAR_RANGES   8
  94 /*! \brief
  95  * If set, the parameter can have any number of values.
  96  *
  97  * If specified, the data pointer in \c gmx_ana_selparam_t::val should be NULL;
  98  * the memory is allocated by the parameter parser.
  99  * The implementation of the method should ensure that the pointer to the
 100  * allocated memory is stored somewhere in sel_initfunc();
 101  * otherwise, the memory is lost.
 102  *
 103  * The initial value of \c gmx_ana_selparam_t::nval is not used with this flag.
 104  * Instead, it will give the number of actual values provided by the user
 105  * after the parameters have been parsed.
 106  * For consistency, it should be initialized to -1.
 107  *
 108  * Cannot be combined with \ref GROUP_VALUE parameters.
 109  */
 110 #define SPAR_VARNUM   16
 111 /*! \brief
 112  * If set, the parameter can have a separate value for each atom.
 113  *
 114  * The flag is cleared before sel_initfunc() if the value provided is actually
 115  * a single value.
 116  *
 117  * Cannot be combined with \ref POS_VALUE or \ref GROUP_VALUE parameters.
 118  */
 119 #define SPAR_ATOMVAL  32
 120 /*! \brief
 121  * If set, the parameter takes one of a set of predefined strings.
 122  *
 123  * Can only be specified for a \ref STR_VALUE parameter that takes a single
 124  * string.
 125  * The data pointer in \c gmx_ana_selparam_t::val should be initialized into an
 126  * array of strings such that the first and last elements are NULL, and the
 127  * rest give the possible values. For optional values, the second element in
 128  * the array should give the default value. The string given by the user is
 129  * matched against the beginnings of the given strings, and if a unique match
 130  * is found, the first pointer in the array will be initialized to point to
 131  * the matching string.
 132  * The data pointer can be initialized as a static array; duplication of the
 133  * array for multiple instances of the same method is automatically taken care
 134  * of.
 135  */
 136 #define SPAR_ENUMVAL  128
 137 /*@}*/
 138
 139 /*! \brief
 140  * Describes a single parameter for a selection method.
 141  */
 142 typedef struct gmx_ana_selparam_t
 143 {
 144     /** Name of the parameter. */
 145     const char         *name;
 146     /*! \brief
 147      * The parameter value.
 148      *
 149      * Type \ref NO_VALUE can be used to define a boolean parameter.
 150      * The number of values should be 0 for boolean parameters.
 151      *
 152      * The value pointer be initialized to NULL in the definition of a
 153      * \c gmx_ana_selmethod_t and initialized in the
 154      * \c gmx_ana_selmethod_t::init_data call
 155      * (see sel_datafunc()).
 156      * However, if \ref SPAR_VARNUM is provided and the parameter is not
 157      * \ref POS_VALUE, this field should not be initialized. Instead,
 158      * sufficient memory is allocated automatically and the pointer should be
 159      * stored in \c gmx_ana_selmethod_t::init
 160      * (see sel_initfunc()).
 161      *
 162      * The values cannot be accessed outside these two functions: the compiler
 163      * makes a copy of the parameter structure for each instance of the
 164      * method, and the original parameter array is not changed.
 165      */
 166     gmx_ana_selvalue_t  val;
 167     /*! \brief
 168      * Pointer to store the number of values.
 169      *
 170      * If not NULL, the number of values for the parameter is stored in the
 171      * pointed value.
 172      * Should be specified if \ref SPAR_VARNUM and \ref SPAR_DYNAMIC are both
 173      * set.
 174      *
 175      * Should be initialized to NULL in the definition a \c gmx_ana_selmethod_t
 176      * and initialized in sel_datafunc().
 177      */
 178     int                *nvalptr;
 179     /*! \brief
 180      * Flags that alter the way the parameter is parsed/handled.
 181      *
 182      * See \ref selparam_flags for allowed values.
 183      */
 184     int                 flags;
 185 } gmx_ana_selparam_t;
 186
 187 /** Finds a parameter from an array by name. */
 188 gmx_ana_selparam_t *
 189 gmx_ana_selparam_find(const char *name, int nparam, gmx_ana_selparam_t *param);
 190
 191 #ifdef __cplusplus
 192 }
 193 #endif
 194
 195 #endif