2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
41 /* Information about integer data type sizes */
43 #define __STDC_LIMIT_MACROS
46 #define __STDC_FORMAT_MACROS
58 #define XX 0 /* Defines for indexing in */
59 #define YY 1 /* vectors */
61 #define DIM 3 /* Dimension of vectors */
62 #define XXXX 0 /* defines to index matrices */
72 /* There is no standard size for 'bool' in C++, so when
73 * we previously defined it to int for C code the data types
74 * (and structs) would have different size depending on your compiler,
75 * both at gromacs build time and when you use the library.
76 * The only way around this is to NOT assume anything about the C++ type,
77 * so we cannot use the name 'bool' in our C code anymore.
91 typedef int atom_id; /* To indicate an atoms id */
92 #define NO_ATID (atom_id)(~0) /* Use this to indicate invalid atid */
94 /*! \brief Double precision accuracy */
95 #define GMX_DOUBLE_EPS 2.2204460492503131e-16
97 /*! \brief Maximum double precision value - reduced 1 unit in last digit for MSVC */
98 #define GMX_DOUBLE_MAX 1.7976931348623157e+308
100 /*! \brief Minimum double precision value */
101 #define GMX_DOUBLE_MIN 2.2250738585072014e-308
103 /*! \brief Single precision accuracy */
104 #define GMX_FLOAT_EPS 1.19209290e-07F
106 /*! \brief Maximum single precision value - reduced 1 unit in last digit for MSVC */
107 #define GMX_FLOAT_MAX 3.40282346E+38F
109 /*! \brief Minimum single precision value */
110 #define GMX_FLOAT_MIN 1.175494351E-38F
113 /* The portland group x86 C/C++ compilers do not treat negative zero initializers
114 * correctly, but "optimizes" them to positive zero, so we implement it explicitly.
115 * These constructs are optimized to simple loads at compile time. If you want to
116 * use them on other compilers those have to support gcc preprocessor extensions.
117 * Note: These initializers might be sensitive to the endianness (which can
118 * be different for byte and word order), so check that it works for your platform
119 * and add a separate section if necessary before adding to the ifdef above.
121 # define GMX_DOUBLE_NEGZERO ({ const union { int di[2]; double d; } _gmx_dzero = {0, -2147483648}; _gmx_dzero.d; })
122 # define GMX_FLOAT_NEGZERO ({ const union { int fi; float f; } _gmx_fzero = {-2147483648}; _gmx_fzero.f; })
124 /*! \brief Negative zero in double */
125 # define GMX_DOUBLE_NEGZERO (-0.0)
127 /*! \brief Negative zero in float */
128 # define GMX_FLOAT_NEGZERO (-0.0f)
132 /* Check whether we already have a real type! */
140 #define GMX_MPI_REAL MPI_DOUBLE
141 #define GMX_REAL_EPS GMX_DOUBLE_EPS
142 #define GMX_REAL_MIN GMX_DOUBLE_MIN
143 #define GMX_REAL_MAX GMX_DOUBLE_MAX
144 #define GMX_REAL_NEGZERO GMX_DOUBLE_NEGZERO
145 #define gmx_real_fullprecision_pfmt "%21.14e"
153 #define GMX_MPI_REAL MPI_FLOAT
154 #define GMX_REAL_EPS GMX_FLOAT_EPS
155 #define GMX_REAL_MIN GMX_FLOAT_MIN
156 #define GMX_REAL_MAX GMX_FLOAT_MAX
157 #define GMX_REAL_NEGZERO GMX_FLOAT_NEGZERO
158 #define gmx_real_fullprecision_pfmt "%14.7e"
161 typedef real rvec[DIM];
163 typedef double dvec[DIM];
165 typedef real matrix[DIM][DIM];
167 typedef real tensor[DIM][DIM];
169 typedef int ivec[DIM];
171 typedef int imatrix[DIM][DIM];
174 typedef __int32 gmx_int32_t;
175 #define GMX_PRId32 "I32d"
176 #define GMX_SCNd32 "I32d"
178 typedef __int64 gmx_int64_t;
179 #define GMX_PRId64 "I64d"
180 #define GMX_SCNd64 "I64d"
182 typedef unsigned __int32 gmx_uint32_t;
183 #define GMX_PRIu32 "I32u"
184 #define GMX_SCNu32 "I32u"
186 typedef unsigned __int64 gmx_uint64_t;
187 #define GMX_PRIu64 "I64u"
188 #define GMX_SCNu64 "I64u"
190 typedef int32_t gmx_int32_t;
191 #define GMX_PRId32 PRId32
192 #define GMX_SCNd32 SCNd32
194 typedef int64_t gmx_int64_t;
195 #define GMX_PRId64 PRId64
196 #define GMX_SCNd64 SCNd64
198 typedef uint32_t gmx_uint32_t;
199 #define GMX_PRIu32 PRIu32
200 #define GMX_SCNu32 SCNu32
202 typedef uint64_t gmx_uint64_t;
203 #define GMX_PRIu64 PRIu64
204 #define GMX_SCNu64 SCNu64
207 #define GMX_INT32_MAX INT32_MAX
208 #define GMX_INT32_MIN INT32_MIN
210 #define GMX_INT64_MAX INT64_MAX
211 #define GMX_INT64_MIN INT64_MIN
213 #define GMX_UINT32_MAX UINT32_MAX
214 #define GMX_UINT32_MIN UINT32_MIN
216 #define GMX_UINT64_MAX UINT64_MAX
217 #define GMX_UINT64_MIN UINT64_MIN
219 #if !defined __cplusplus && _MSC_VER
220 #define gmx_inline __inline
223 #define gmx_inline inline
226 /* ICC, GCC, MSVC, Pathscale, PGI, XLC support __restrict.
227 * Any other compiler can be added here. We cannot
228 * use restrict because it is in C99 but not in C++ */
229 #define gmx_restrict __restrict
232 * These attributes suppress compiler warnings about unused function arguments
233 * by marking them as possibly unused. Some arguments are unused but
234 * have to be retained to preserve a function signature
235 * that must match that of another function.
236 * Some arguments are only used in *some* code paths (e.g. MPI)
241 /* GCC, clang, and some ICC pretending to be GCC */
242 # define gmx_unused __attribute__ ((unused))
243 #elif (defined(__INTEL_COMPILER) || defined(__ECC)) && !defined(_MSC_VER)
245 # define gmx_unused __attribute__ ((unused))
247 /* Portland group compilers */
248 # define gmx_unused __attribute__ ((unused))
249 #elif defined _MSC_VER
251 # define gmx_unused /*@unused@*/
252 #elif defined(__xlC__)
254 # define gmx_unused __attribute__ ((unused))
260 /* Standard sizes for char* string buffers */
262 #define BIG_STRLEN 1048576