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 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47 #ifndef FALSE
  48 #define FALSE   0
  49 #endif
  50 #ifndef TRUE
  51 #define TRUE    1
  52 #endif
  53 #define BOOL_NR 2
  54
  55 #define XX      0                       /* Defines for indexing in      */
  56 #define YY      1                       /* vectors                      */
  57 #define ZZ      2
  58 #define DIM     3                       /* Dimension of vectors         */
  59 #define XXXX    0                       /* defines to index matrices */
  60 #define XXYY    1
  61 #define XXZZ    2
  62 #define YYXX    3
  63 #define YYYY    4
  64 #define YYZZ    5
  65 #define ZZXX    6
  66 #define ZZYY    7
  67 #define ZZZZ    8
  68 #ifndef HAVE_BOOL
  69 #define bool int
  70   /* typedef int                bool; */
  71 #endif
  72
  73
  74 typedef int             atom_id;        /* To indicate an atoms id         */
  75 #define NO_ATID         (atom_id)(~0)   /* Use this to indicate invalid atid */
  76
  77     /*! \brief Double precision accuracy */
  78 #define GMX_DOUBLE_EPS   1.11022302E-16
  79
  80     /*! \brief Maximum double precision value - reduced 1 unit in last digit for MSVC */
  81 #define GMX_DOUBLE_MAX   1.79769312E+308
  82
  83     /*! \brief Minimum double precision value */
  84 #define GMX_DOUBLE_MIN   2.22507386E-308
  85
  86     /*! \brief Single precision accuracy */
  87 #define GMX_FLOAT_EPS    5.96046448E-08
  88
  89     /*! \brief Maximum single precision value - reduced 1 unit in last digit for MSVC */
  90 #define GMX_FLOAT_MAX    3.40282346E+38
  91
  92     /*! \brief Minimum single precision value */
  93 #define GMX_FLOAT_MIN    1.17549435E-38
  94
  95
  96   /* Check whether we already have a real type! */
  97 #ifdef GMX_DOUBLE
  98 #ifndef HAVE_REAL
  99 typedef double          real;
 100 #define HAVE_REAL
 101 #endif
 102 #define GMX_MPI_REAL    MPI_DOUBLE
 103 #define GMX_REAL_EPS    GMX_DOUBLE_EPS
 104 #define GMX_REAL_MIN    GMX_DOUBLE_MIN
 105 #define GMX_REAL_MAX    GMX_DOUBLE_MAX
 106 #define gmx_real_fullprecision_pfmt "%21.14e"
 107 #else
 108 #ifndef HAVE_REAL
 109 typedef float           real;
 110 #define HAVE_REAL
 111 #endif
 112 #define GMX_MPI_REAL    MPI_FLOAT
 113 #define GMX_REAL_EPS    GMX_FLOAT_EPS
 114 #define GMX_REAL_MIN    GMX_FLOAT_MIN
 115 #define GMX_REAL_MAX    GMX_FLOAT_MAX
 116 #define gmx_real_fullprecision_pfmt "%14.7e"
 117 #endif
 118
 119 #ifndef VECTORIZATION_BUFLENGTH
 120 #define VECTORIZATION_BUFLENGTH 1000
 121   /* The total memory size of the vectorization buffers will
 122    * be 5*sizeof(real)*VECTORIZATION_BUFLENGTH
 123    */
 124 #endif
 125 typedef real            rvec[DIM];
 126
 127 typedef double          dvec[DIM];
 128
 129 typedef real            matrix[DIM][DIM];
 130
 131 typedef real            tensor[DIM][DIM];
 132
 133 typedef int             ivec[DIM];
 134
 135 typedef int             imatrix[DIM][DIM];
 136
 137 /* For the step count type gmx_large_int_t we aim for 8 bytes (64bit),
 138  * but we might only be able to get 4 bytes (32bit).
 139  *
 140  * Avoid using "long int" if we can. This type is really dangerous,
 141  * since the width frequently depends on compiler options, and they
 142  * might not be set correctly when (buggy) Cmake is detecting things.
 143  * Instead, start by looking for "long long", and just go down if we
 144  * have to (rarely on new systems). /EL 20100810
 145  */
 146 #if (defined SIZEOF_LONG_LONG_INT && SIZEOF_LONG_LONG_INT==8)
 147
 148 typedef long long int gmx_large_int_t;
 149 #define gmx_large_int_fmt   "lld"
 150 #define gmx_large_int_pfmt "%lld"
 151 #define SIZEOF_LARGE_INT SIZEOF_LONG_LONG_INT
 152 /* LLONG_MAX is not defined by the C-standard, so check for it */
 153 #ifdef LLONG_MAX
 154 #define LARGE_INT_MAX LLONG_MAX
 155 #else
 156 #define LARGE_INT_MAX 9223372036854775807LL
 157 #endif
 158
 159 #elif (defined SIZEOF_LONG_INT && SIZEOF_LONG_INT==8)
 160
 161 typedef long int gmx_large_int_t;
 162 #define gmx_large_int_fmt   "ld"
 163 #define gmx_large_int_pfmt "%ld"
 164 #define SIZEOF_LARGE_INT SIZEOF_LONG_INT
 165 #define LARGE_INT_MAX LONG_MAX
 166
 167 #else
 168
 169 typedef int gmx_large_int_t;
 170 #define gmx_large_int_fmt   "d"
 171 #define gmx_large_int_pfmt "%d"
 172 #define SIZEOF_LARGE_INT SIZEOF_INT
 173 #define LARGE_INT_MAX INT_MAX
 174
 175 #endif
 176
 177 #ifdef __cplusplus
 178 }
 179 #endif
 180
 181 #endif
 182