include/types/simple.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  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * GRoups of Organic Molecules in ACtion for Science
  34  */
  35
  36 #ifndef _simple_h
  37 #define _simple_h
  38
  39 /* Dont remove this instance of HAVE_CONFIG_H!!!
  40  *
  41  * We dont _require_ config.h here, but IF one is
  42  * available it might contain valuable information about simple types
  43  * that helps us automate things better and avoid bailing out.
  44  *
  45  * Note that this does not have to be the gromacs config.h - several
  46  * package setups define these simple types.
  47  */
  48 #ifdef HAVE_CONFIG_H
  49 #  include <config.h>
  50 #endif
  51
  52 /* Information about integer data type sizes */
  53 #include <limits.h>
  54
  55 #ifdef __cplusplus
  56 extern "C" {
  57 #endif
  58 #if 0
  59 }
  60 #endif
  61
  62
  63 #define XX          0                   /* Defines for indexing in      */
  64 #define YY          1                   /* vectors                      */
  65 #define ZZ      2
  66 #define DIM     3                       /* Dimension of vectors         */
  67 #define XXXX    0                       /* defines to index matrices */
  68 #define XXYY    1
  69 #define XXZZ    2
  70 #define YYXX    3
  71 #define YYYY    4
  72 #define YYZZ    5
  73 #define ZZXX    6
  74 #define ZZYY    7
  75 #define ZZZZ    8
  76
  77   /* There is no standard size for 'bool' in C++, so when
  78    * we previously defined it to int for C code the data types
  79    * (and structs) would have different size depending on your compiler,
  80    * both at gromacs build time and when you use the library.
  81    * The only way around this is to NOT assume anything about the C++ type,
  82    * so we cannot use the name 'bool' in our C code anymore.
  83    */
  84
  85 typedef int gmx_bool;
  86
  87 #ifndef FALSE
  88 #  define FALSE   0
  89 #endif
  90 #ifndef TRUE
  91 #  define TRUE    1
  92 #endif
  93 #define BOOL_NR 2
  94
  95
  96 typedef int             atom_id;        /* To indicate an atoms id         */
  97 #define NO_ATID         (atom_id)(~0)   /* Use this to indicate invalid atid */
  98
  99     /*! \brief Double precision accuracy */
 100 #define GMX_DOUBLE_EPS   1.11022302E-16
 101
 102     /*! \brief Maximum double precision value - reduced 1 unit in last digit for MSVC */
 103 #define GMX_DOUBLE_MAX   1.79769312E+308
 104
 105     /*! \brief Minimum double precision value */
 106 #define GMX_DOUBLE_MIN   2.22507386E-308
 107
 108     /*! \brief Single precision accuracy */
 109 #define GMX_FLOAT_EPS    5.96046448E-08
 110
 111     /*! \brief Maximum single precision value - reduced 1 unit in last digit for MSVC */
 112 #define GMX_FLOAT_MAX    3.40282346E+38
 113
 114     /*! \brief Minimum single precision value */
 115 #define GMX_FLOAT_MIN    1.17549435E-38
 116
 117
 118   /* Check whether we already have a real type! */
 119 #ifdef GMX_DOUBLE
 120
 121 #ifndef HAVE_REAL
 122 typedef double          real;
 123 #define HAVE_REAL
 124 #endif
 125
 126 #define GMX_MPI_REAL    MPI_DOUBLE
 127 #define GMX_REAL_EPS    GMX_DOUBLE_EPS
 128 #define GMX_REAL_MIN    GMX_DOUBLE_MIN
 129 #define GMX_REAL_MAX    GMX_DOUBLE_MAX
 130 #define gmx_real_fullprecision_pfmt "%21.14e"
 131 #else
 132
 133 #ifndef HAVE_REAL
 134 typedef float           real;
 135 #define HAVE_REAL
 136 #endif
 137
 138 #define GMX_MPI_REAL    MPI_FLOAT
 139 #define GMX_REAL_EPS    GMX_FLOAT_EPS
 140 #define GMX_REAL_MIN    GMX_FLOAT_MIN
 141 #define GMX_REAL_MAX    GMX_FLOAT_MAX
 142 #define gmx_real_fullprecision_pfmt "%14.7e"
 143 #endif
 144
 145 typedef real            rvec[DIM];
 146
 147 typedef double          dvec[DIM];
 148
 149 typedef real            matrix[DIM][DIM];
 150
 151 typedef real            tensor[DIM][DIM];
 152
 153 typedef int             ivec[DIM];
 154
 155 typedef int             imatrix[DIM][DIM];
 156
 157
 158 /* For the step count type gmx_large_int_t we aim for 8 bytes (64bit),
 159  * but we might only be able to get 4 bytes (32bit).
 160  *
 161  * We first try to find a type without reyling on any SIZEOF_XXX defines.
 162  *
 163  * Avoid using "long int" if we can. This type is really dangerous,
 164  * since the width frequently depends on compiler options, and they
 165  * might not be set correctly when (buggy) Cmake is detecting things.
 166  * Instead, start by looking for "long long", and just go down if we
 167  * have to (rarely on new systems). /EL 20100810
 168  */
 169 #if ( (defined SIZEOF_LONG_LONG_INT && SIZEOF_LONG_LONG_INT==8) || (defined LLONG_MAX && LLONG_MAX==9223372036854775807LL) )
 170
 171 /* Long long int is 64 bit */
 172 typedef long long int gmx_large_int_t;
 173 #define gmx_large_int_fmt   "lld"
 174 #define gmx_large_int_pfmt "%lld"
 175 #define SIZEOF_GMX_LARGE_INT  8
 176 #define GMX_LARGE_INT_MAX     9223372036854775807LL
 177 #define GMX_LARGE_INT_MIN     (-GMX_LARGE_INT_MAX - 1LL)
 178 #define GMX_MPI_LARGE_INT MPI_LONG_LONG_INT
 179
 180 #elif ( (defined SIZEOF_LONG_INT && SIZEOF_LONG_INT==8) || (defined LONG_MAX && LONG_MAX==9223372036854775807L) )
 181
 182 /* Long int is 64 bit */
 183 typedef long int gmx_large_int_t;
 184 #define gmx_large_int_fmt   "ld"
 185 #define gmx_large_int_pfmt "%ld"
 186 #define SIZEOF_GMX_LARGE_INT  8
 187 #define GMX_LARGE_INT_MAX     9223372036854775807LL
 188 #define GMX_LARGE_INT_MIN     (-GMX_LARGE_INT_MAX - 1LL)
 189 #define GMX_MPI_LARGE_INT MPI_LONG_INT
 190
 191 #elif ( (defined SIZEOF_INT && SIZEOF_INT==8) || (defined INT_MAX && INT_MAX==9223372036854775807L) )
 192
 193 /* int is 64 bit */
 194 typedef int gmx_large_int_t;
 195 #define gmx_large_int_fmt   "d"
 196 #define gmx_large_int_pfmt  "%d"
 197 #define SIZEOF_GMX_LARGE_INT  8
 198 #define GMX_LARGE_INT_MAX     9223372036854775807LL
 199 #define GMX_LARGE_INT_MIN     (-GMX_LARGE_INT_MAX - 1LL)
 200 #define GMX_MPI_LARGE_INT MPI_INT
 201
 202 #elif ( (defined INT_MAX && INT_MAX==2147483647) || (defined SIZEOF_INT && SIZEOF_INT==4) )
 203
 204 /* None of the above worked, try a 32 bit integer */
 205 typedef int gmx_large_int_t;
 206 #define gmx_large_int_fmt   "d"
 207 #define gmx_large_int_pfmt "%d"
 208 #define SIZEOF_GMX_LARGE_INT  4
 209 #define GMX_LARGE_INT_MAX     2147483647
 210 #define GMX_LARGE_INT_MIN     (-GMX_LARGE_INT_MAX - 1)
 211 #define GMX_MPI_LARGE_INT MPI_INT
 212
 213 #else
 214
 215 #error "Cannot find any 32 or 64 bit integer data type. Please extend the gromacs simple.h file!"
 216
 217 #endif
 218
 219
 220 /* Try to define suitable inline keyword for gmx_inline.
 221  * Set it to empty if we cannot find one (and dont complain to the user)
 222  */
 223 #ifndef __cplusplus
 224
 225 #ifdef __GNUC__
 226    /* GCC */
 227 #  define gmx_inline   __inline__
 228 #elif (defined(__INTEL_COMPILER) || defined(__ECC)) && defined(__ia64__)
 229    /* ICC */
 230 #  define gmx_inline __inline__
 231 #elif defined(__PATHSCALE__)
 232    /* Pathscale */
 233 #  define gmx_inline __inline__
 234 #elif defined(__PGIC__)
 235    /* Portland */
 236 #  define gmx_inline __inline
 237 #elif defined _MSC_VER
 238    /* MSVC */
 239 #  define gmx_inline __inline
 240 #elif defined(__xlC__)
 241    /* IBM */
 242 #  define gmx_inline __inline
 243 #else
 244 #  define gmx_inline
 245 #endif
 246
 247 #else
 248 #  define gmx_inline inline
 249 #endif
 250
 251
 252 /* Restrict keywords. Note that this has to be done for C++ too. */
 253 #ifdef __GNUC__
 254 /* GCC */
 255 #  define gmx_restrict   __restrict__
 256 #elif (defined(__INTEL_COMPILER) || defined(__ECC)) && defined(__ia64__)
 257 /* ICC */
 258 #  define gmx_restrict __restrict__
 259 #elif defined(__PATHSCALE__)
 260 /* Pathscale */
 261 #  define gmx_restrict __restrict
 262 #elif defined(__PGIC__)
 263 /* Portland */
 264 #  define gmx_restrict __restrict
 265 #elif defined _MSC_VER
 266 /* MSVC */
 267 #  define gmx_restrict __restrict
 268 #elif defined(__xlC__)
 269 /* IBM */
 270 #  define gmx_restrict __restrict
 271 #else
 272 #  define gmx_restrict
 273 #endif
 274
 275
 276 /* Standard sizes for char* string buffers */
 277 #define STRLEN 4096
 278 #define BIG_STRLEN 1048576
 279
 280
 281 #ifdef __cplusplus
 282 }
 283 #endif
 284
 285 #endif
 286