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/*
* $Id: simple.h,v 1.23 2005/08/31 12:58:04 lindahl Exp $
*
* 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.
* 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
* 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
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#ifdef CPLUSPLUS
extern "C" {
#endif
#ifndef FALSE
#define FALSE 0
#endif
#ifndef TRUE
#define TRUE 1
#endif
#define BOOL_NR 2
#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
/* Max number of nodes */
#define MAXNODES 256
#ifndef HAVE_BOOL
#define bool int
/* typedef int bool; */
#endif
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 */
#define GMX_DOUBLE_MAX 1.79769313E+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 */
#define GMX_FLOAT_MAX 3.40282347E+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
#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
#endif
#ifndef VECTORIZATION_BUFLENGTH
#define VECTORIZATION_BUFLENGTH 1000
/* The total memory size of the vectorization buffers will
* be 5*sizeof(real)*VECTORIZATION_BUFLENGTH
*/
#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];
#ifdef CPLUSPLUS
}
#endif
#endif
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