include/types/simple.h

   1 /*
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   5  * Copyright (c) 2001-2004, The GROMACS development team,
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  38
  39 #ifndef _simple_h
  40 #define _simple_h
  41
  42 /* Dont remove this instance of HAVE_CONFIG_H!!!
  43  *
  44  * We dont _require_ config.h here, but IF one is
  45  * available it might contain valuable information about simple types
  46  * that helps us automate things better and avoid bailing out.
  47  *
  48  * Note that this does not have to be the gromacs config.h - several
  49  * package setups define these simple types.
  50  */
  51 #ifdef HAVE_CONFIG_H
  52 #  include <config.h>
  53 #endif
  54
  55 /* Information about integer data type sizes */
  56 #include <limits.h>
  57
  58 #ifdef __cplusplus
  59 extern "C" {
  60 #endif
  61 #if 0
  62 }
  63 #endif
  64
  65
  66 #define XX      0           /* Defines for indexing in  */
  67 #define YY      1           /* vectors                  */
  68 #define ZZ      2
  69 #define DIM     3           /* Dimension of vectors             */
  70 #define XXXX    0           /* defines to index matrices */
  71 #define XXYY    1
  72 #define XXZZ    2
  73 #define YYXX    3
  74 #define YYYY    4
  75 #define YYZZ    5
  76 #define ZZXX    6
  77 #define ZZYY    7
  78 #define ZZZZ    8
  79
  80 /* There is no standard size for 'bool' in C++, so when
  81  * we previously defined it to int for C code the data types
  82  * (and structs) would have different size depending on your compiler,
  83  * both at gromacs build time and when you use the library.
  84  * The only way around this is to NOT assume anything about the C++ type,
  85  * so we cannot use the name 'bool' in our C code anymore.
  86  */
  87
  88 typedef int gmx_bool;
  89
  90 #ifndef FALSE
  91 #  define FALSE   0
  92 #endif
  93 #ifndef TRUE
  94 #  define TRUE    1
  95 #endif
  96 #define BOOL_NR 2
  97
  98
  99 typedef int         atom_id;      /* To indicate an atoms id         */
 100 #define NO_ATID     (atom_id)(~0) /* Use this to indicate invalid atid */
 101
 102 /*! \brief Double precision accuracy */
 103 #define GMX_DOUBLE_EPS   1.11022302E-16
 104
 105 /*! \brief Maximum double precision value - reduced 1 unit in last digit for MSVC */
 106 #define GMX_DOUBLE_MAX   1.79769312E+308
 107
 108 /*! \brief Minimum double precision value */
 109 #define GMX_DOUBLE_MIN   2.22507386E-308
 110
 111 /*! \brief Single precision accuracy */
 112 #define GMX_FLOAT_EPS    5.96046448E-08
 113
 114 /*! \brief Maximum single precision value - reduced 1 unit in last digit for MSVC */
 115 #define GMX_FLOAT_MAX    3.40282346E+38
 116
 117 /*! \brief Minimum single precision value */
 118 #define GMX_FLOAT_MIN    1.17549435E-38
 119
 120
 121 /* Check whether we already have a real type! */
 122 #ifdef GMX_DOUBLE
 123
 124 #ifndef HAVE_REAL
 125 typedef double      real;
 126 #define HAVE_REAL
 127 #endif
 128
 129 #define GMX_MPI_REAL    MPI_DOUBLE
 130 #define GMX_REAL_EPS    GMX_DOUBLE_EPS
 131 #define GMX_REAL_MIN    GMX_DOUBLE_MIN
 132 #define GMX_REAL_MAX    GMX_DOUBLE_MAX
 133 #define gmx_real_fullprecision_pfmt "%21.14e"
 134 #else
 135
 136 #ifndef HAVE_REAL
 137 typedef float           real;
 138 #define HAVE_REAL
 139 #endif
 140
 141 #define GMX_MPI_REAL    MPI_FLOAT
 142 #define GMX_REAL_EPS    GMX_FLOAT_EPS
 143 #define GMX_REAL_MIN    GMX_FLOAT_MIN
 144 #define GMX_REAL_MAX    GMX_FLOAT_MAX
 145 #define gmx_real_fullprecision_pfmt "%14.7e"
 146 #endif
 147
 148 typedef real            rvec[DIM];
 149
 150 typedef double          dvec[DIM];
 151
 152 typedef real            matrix[DIM][DIM];
 153
 154 typedef real            tensor[DIM][DIM];
 155
 156 typedef int             ivec[DIM];
 157
 158 typedef int             imatrix[DIM][DIM];
 159
 160
 161 /* For the step count type gmx_large_int_t we aim for 8 bytes (64bit),
 162  * but we might only be able to get 4 bytes (32bit).
 163  *
 164  * We first try to find a type without reyling on any SIZEOF_XXX defines.
 165  *
 166  * Avoid using "long int" if we can. This type is really dangerous,
 167  * since the width frequently depends on compiler options, and they
 168  * might not be set correctly when (buggy) Cmake is detecting things.
 169  * Instead, start by looking for "long long", and just go down if we
 170  * have to (rarely on new systems). /EL 20100810
 171  */
 172 #if ( (defined SIZEOF_LONG_LONG_INT && SIZEOF_LONG_LONG_INT == 8) || (defined LLONG_MAX && LLONG_MAX == 9223372036854775807LL) )
 173
 174 /* Long long int is 64 bit */
 175 typedef long long int gmx_large_int_t;
 176 #define gmx_large_int_fmt   "lld"
 177 #define gmx_large_int_pfmt "%lld"
 178 #define SIZEOF_GMX_LARGE_INT  8
 179 #define GMX_LARGE_INT_MAX     9223372036854775807LL
 180 #define GMX_LARGE_INT_MIN     (-GMX_LARGE_INT_MAX - 1LL)
 181 #define GMX_MPI_LARGE_INT MPI_LONG_LONG_INT
 182
 183 #elif ( (defined SIZEOF_LONG_INT && SIZEOF_LONG_INT == 8) || (defined LONG_MAX && LONG_MAX == 9223372036854775807L) )
 184
 185 /* Long int is 64 bit */
 186 typedef long int gmx_large_int_t;
 187 #define gmx_large_int_fmt   "ld"
 188 #define gmx_large_int_pfmt "%ld"
 189 #define SIZEOF_GMX_LARGE_INT  8
 190 #define GMX_LARGE_INT_MAX     9223372036854775807LL
 191 #define GMX_LARGE_INT_MIN     (-GMX_LARGE_INT_MAX - 1LL)
 192 #define GMX_MPI_LARGE_INT MPI_LONG_INT
 193
 194 #elif ( (defined SIZEOF_INT && SIZEOF_INT == 8) || (defined INT_MAX && INT_MAX == 9223372036854775807L) )
 195
 196 /* int is 64 bit */
 197 typedef int gmx_large_int_t;
 198 #define gmx_large_int_fmt   "d"
 199 #define gmx_large_int_pfmt  "%d"
 200 #define SIZEOF_GMX_LARGE_INT  8
 201 #define GMX_LARGE_INT_MAX     9223372036854775807LL
 202 #define GMX_LARGE_INT_MIN     (-GMX_LARGE_INT_MAX - 1LL)
 203 #define GMX_MPI_LARGE_INT MPI_INT
 204
 205 #elif ( (defined INT_MAX && INT_MAX == 2147483647) || (defined SIZEOF_INT && SIZEOF_INT == 4) )
 206
 207 /* None of the above worked, try a 32 bit integer */
 208 typedef int gmx_large_int_t;
 209 #define gmx_large_int_fmt   "d"
 210 #define gmx_large_int_pfmt "%d"
 211 #define SIZEOF_GMX_LARGE_INT  4
 212 #define GMX_LARGE_INT_MAX     2147483647
 213 #define GMX_LARGE_INT_MIN     (-GMX_LARGE_INT_MAX - 1)
 214 #define GMX_MPI_LARGE_INT MPI_INT
 215
 216 #else
 217
 218 #error "Cannot find any 32 or 64 bit integer data type. Please extend the gromacs simple.h file!"
 219
 220 #endif
 221
 222
 223 #ifndef gmx_inline
 224 /* config.h tests for inline definitions and should work on a much wider range
 225  * of compilers, but does not work with installed headers. These compiler checks
 226  * still enable a real inline keyword for the most common compilers.
 227  */
 228
 229 /* Try to define suitable inline keyword for gmx_inline.
 230  * Set it to empty if we cannot find one (and dont complain to the user)
 231  */
 232 #ifndef __cplusplus
 233
 234 #ifdef __GNUC__
 235 /* GCC */
 236 #  define gmx_inline   __inline__
 237 #elif (defined(__INTEL_COMPILER) || defined(__ECC)) && defined(__ia64__)
 238 /* ICC */
 239 #  define gmx_inline __inline__
 240 #elif defined(__PATHSCALE__)
 241 /* Pathscale */
 242 #  define gmx_inline __inline__
 243 #elif defined(__PGIC__)
 244 /* Portland */
 245 #  define gmx_inline __inline
 246 #elif defined _MSC_VER
 247 /* MSVC */
 248 #  define gmx_inline __inline
 249 #elif defined(__xlC__)
 250 /* IBM */
 251 #  define gmx_inline __inline
 252 #else
 253 #  define gmx_inline
 254 #endif
 255
 256 #else
 257 /* C++ */
 258 #  define gmx_inline inline
 259 #endif
 260
 261 #endif /* ifndef gmx_inline */
 262
 263
 264 /* Restrict keywords. Note that this has to be done for C++ too, unless
 265  * it was set from the more general checks if we had config.h (gmx internal)
 266  */
 267 #ifndef gmx_restrict
 268
 269 #ifdef __GNUC__
 270 /* GCC */
 271 #  define gmx_restrict   __restrict__
 272 #elif (defined(__INTEL_COMPILER) || defined(__ECC)) && defined(__ia64__)
 273 /* ICC */
 274 #  define gmx_restrict __restrict__
 275 #elif defined(__PATHSCALE__)
 276 /* Pathscale */
 277 #  define gmx_restrict __restrict
 278 #elif defined(__PGIC__)
 279 /* Portland */
 280 #  define gmx_restrict __restrict
 281 #elif defined _MSC_VER
 282 /* MSVC */
 283 #  define gmx_restrict __restrict
 284 #elif defined(__xlC__)
 285 /* IBM */
 286 #  define gmx_restrict __restrict
 287 #else
 288 #  define gmx_restrict
 289 #endif
 290
 291 #endif
 292
 293 /* Standard sizes for char* string buffers */
 294 #define STRLEN 4096
 295 #define BIG_STRLEN 1048576
 296
 297
 298 #ifdef __cplusplus
 299 }
 300 #endif
 301
 302 #endif