/*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
- *
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
- *
- * For more info, check our website at http://www.gromacs.org
- *
- * And Hey:
- * GRoups of Organic Molecules in ACtion for Science
- */
-
-#ifndef _simple_h
-#define _simple_h
-
-/* Dont remove this instance of HAVE_CONFIG_H!!!
*
- * We dont _require_ config.h here, but IF one is
- * available it might contain valuable information about simple types
- * that helps us automate things better and avoid bailing out.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * Note that this does not have to be the gromacs config.h - several
- * package setups define these simple types.
- */
-#ifdef HAVE_CONFIG_H
-# include <config.h>
-#endif
-
-/* Information about integer data type sizes */
-#include <limits.h>
-
-#ifdef __cplusplus
-extern "C" {
-#endif
-#if 0
-}
-#endif
-
-
-#define XX 0 /* Defines for indexing in */
-#define YY 1 /* vectors */
-#define ZZ 2
-#define DIM 3 /* Dimension of vectors */
-#define XXXX 0 /* defines to index matrices */
-#define XXYY 1
-#define XXZZ 2
-#define YYXX 3
-#define YYYY 4
-#define YYZZ 5
-#define ZZXX 6
-#define ZZYY 7
-#define ZZZZ 8
-
- /* There is no standard size for 'bool' in C++, so when
- * we previously defined it to int for C code the data types
- * (and structs) would have different size depending on your compiler,
- * both at gromacs build time and when you use the library.
- * The only way around this is to NOT assume anything about the C++ type,
- * so we cannot use the name 'bool' in our C code anymore.
- */
-
-typedef int gmx_bool;
-
-#ifndef FALSE
-# define FALSE 0
-#endif
-#ifndef TRUE
-# define TRUE 1
-#endif
-#define BOOL_NR 2
-
-
-typedef int atom_id; /* To indicate an atoms id */
-#define NO_ATID (atom_id)(~0) /* Use this to indicate invalid atid */
-
- /*! \brief Double precision accuracy */
-#define GMX_DOUBLE_EPS 1.11022302E-16
-
- /*! \brief Maximum double precision value - reduced 1 unit in last digit for MSVC */
-#define GMX_DOUBLE_MAX 1.79769312E+308
-
- /*! \brief Minimum double precision value */
-#define GMX_DOUBLE_MIN 2.22507386E-308
-
- /*! \brief Single precision accuracy */
-#define GMX_FLOAT_EPS 5.96046448E-08
-
- /*! \brief Maximum single precision value - reduced 1 unit in last digit for MSVC */
-#define GMX_FLOAT_MAX 3.40282346E+38
-
- /*! \brief Minimum single precision value */
-#define GMX_FLOAT_MIN 1.17549435E-38
-
-
- /* Check whether we already have a real type! */
-#ifdef GMX_DOUBLE
-
-#ifndef HAVE_REAL
-typedef double real;
-#define HAVE_REAL
-#endif
-
-#define GMX_MPI_REAL MPI_DOUBLE
-#define GMX_REAL_EPS GMX_DOUBLE_EPS
-#define GMX_REAL_MIN GMX_DOUBLE_MIN
-#define GMX_REAL_MAX GMX_DOUBLE_MAX
-#define gmx_real_fullprecision_pfmt "%21.14e"
-#else
-
-#ifndef HAVE_REAL
-typedef float real;
-#define HAVE_REAL
-#endif
-
-#define GMX_MPI_REAL MPI_FLOAT
-#define GMX_REAL_EPS GMX_FLOAT_EPS
-#define GMX_REAL_MIN GMX_FLOAT_MIN
-#define GMX_REAL_MAX GMX_FLOAT_MAX
-#define gmx_real_fullprecision_pfmt "%14.7e"
-#endif
-
-typedef real rvec[DIM];
-
-typedef double dvec[DIM];
-
-typedef real matrix[DIM][DIM];
-
-typedef real tensor[DIM][DIM];
-
-typedef int ivec[DIM];
-
-typedef int imatrix[DIM][DIM];
-
-
-/* For the step count type gmx_large_int_t we aim for 8 bytes (64bit),
- * but we might only be able to get 4 bytes (32bit).
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * We first try to find a type without reyling on any SIZEOF_XXX defines.
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * Avoid using "long int" if we can. This type is really dangerous,
- * since the width frequently depends on compiler options, and they
- * might not be set correctly when (buggy) Cmake is detecting things.
- * Instead, start by looking for "long long", and just go down if we
- * have to (rarely on new systems). /EL 20100810
- */
-#if ( (defined SIZEOF_LONG_LONG_INT && SIZEOF_LONG_LONG_INT==8) || (defined LLONG_MAX && LLONG_MAX==9223372036854775807LL) )
-
-/* Long long int is 64 bit */
-typedef long long int gmx_large_int_t;
-#define gmx_large_int_fmt "lld"
-#define gmx_large_int_pfmt "%lld"
-#define SIZEOF_GMX_LARGE_INT 8
-#define GMX_LARGE_INT_MAX 9223372036854775807LL
-#define GMX_LARGE_INT_MIN (-GMX_LARGE_INT_MAX - 1LL)
-#define GMX_MPI_LARGE_INT MPI_LONG_LONG_INT
-
-#elif ( (defined SIZEOF_LONG_INT && SIZEOF_LONG_INT==8) || (defined LONG_MAX && LONG_MAX==9223372036854775807L) )
-
-/* Long int is 64 bit */
-typedef long int gmx_large_int_t;
-#define gmx_large_int_fmt "ld"
-#define gmx_large_int_pfmt "%ld"
-#define SIZEOF_GMX_LARGE_INT 8
-#define GMX_LARGE_INT_MAX 9223372036854775807LL
-#define GMX_LARGE_INT_MIN (-GMX_LARGE_INT_MAX - 1LL)
-#define GMX_MPI_LARGE_INT MPI_LONG_INT
-
-#elif ( (defined SIZEOF_INT && SIZEOF_INT==8) || (defined INT_MAX && INT_MAX==9223372036854775807L) )
-
-/* int is 64 bit */
-typedef int gmx_large_int_t;
-#define gmx_large_int_fmt "d"
-#define gmx_large_int_pfmt "%d"
-#define SIZEOF_GMX_LARGE_INT 8
-#define GMX_LARGE_INT_MAX 9223372036854775807LL
-#define GMX_LARGE_INT_MIN (-GMX_LARGE_INT_MAX - 1LL)
-#define GMX_MPI_LARGE_INT MPI_INT
-
-#elif ( (defined INT_MAX && INT_MAX==2147483647) || (defined SIZEOF_INT && SIZEOF_INT==4) )
-
-/* None of the above worked, try a 32 bit integer */
-typedef int gmx_large_int_t;
-#define gmx_large_int_fmt "d"
-#define gmx_large_int_pfmt "%d"
-#define SIZEOF_GMX_LARGE_INT 4
-#define GMX_LARGE_INT_MAX 2147483647
-#define GMX_LARGE_INT_MIN (-GMX_LARGE_INT_MAX - 1)
-#define GMX_MPI_LARGE_INT MPI_INT
-
-#else
-
-#error "Cannot find any 32 or 64 bit integer data type. Please extend the gromacs simple.h file!"
-
-#endif
-
-
-/* Try to define suitable inline keyword for gmx_inline.
- * Set it to empty if we cannot find one (and dont complain to the user)
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifndef __cplusplus
-
-#ifdef __GNUC__
- /* GCC */
-# define gmx_inline __inline__
-#elif (defined(__INTEL_COMPILER) || defined(__ECC)) && defined(__ia64__)
- /* ICC */
-# define gmx_inline __inline__
-#elif defined(__PATHSCALE__)
- /* Pathscale */
-# define gmx_inline __inline__
-#elif defined(__PGIC__)
- /* Portland */
-# define gmx_inline __inline
-#elif defined _MSC_VER
- /* MSVC */
-# define gmx_inline __inline
-#elif defined(__xlC__)
- /* IBM */
-# define gmx_inline __inline
-#else
-# define gmx_inline
-#endif
-
-#else
-# define gmx_inline inline
-#endif
-
-
-/* Restrict keywords. Note that this has to be done for C++ too. */
-#ifdef __GNUC__
-/* GCC */
-# define gmx_restrict __restrict__
-#elif (defined(__INTEL_COMPILER) || defined(__ECC)) && defined(__ia64__)
-/* ICC */
-# define gmx_restrict __restrict__
-#elif defined(__PATHSCALE__)
-/* Pathscale */
-# define gmx_restrict __restrict
-#elif defined(__PGIC__)
-/* Portland */
-# define gmx_restrict __restrict
-#elif defined _MSC_VER
-/* MSVC */
-# define gmx_restrict __restrict
-#elif defined(__xlC__)
-/* IBM */
-# define gmx_restrict __restrict
-#else
-# define gmx_restrict
-#endif
-
+#ifndef _simple_h
+#define _simple_h
+#include "gromacs/math/vectypes.h"
+#include "gromacs/utility/basedefinitions.h"
+#include "gromacs/utility/real.h"
-#ifdef __cplusplus
-}
-#endif
+typedef int atom_id; /* To indicate an atoms id */
+#define NO_ATID (atom_id)(~0) /* Use this to indicate invalid atid */
#endif
-
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff