/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
*
- *
+ *
* 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.
* 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:
* Gromacs Runs On Most of All Computer Systems
*/
#endif
#ifndef M_PI
-#define M_PI 3.14159265358979323846
+#define M_PI 3.14159265358979323846
#endif
#ifndef M_PI_2
-#define M_PI_2 1.57079632679489661923
+#define M_PI_2 1.57079632679489661923
#endif
#ifndef M_2PI
-#define M_2PI 6.28318530717958647692
+#define M_2PI 6.28318530717958647692
#endif
-
+
#ifndef M_SQRT2
#define M_SQRT2 sqrt(2.0)
#endif
#define M_2_SQRTPI 1.128379167095513
#endif
-int gmx_nint(real a);
-real sign(real x,real y);
+int gmx_nint(real a);
+real sign(real x, real y);
real cuberoot (real a);
double gmx_erfd(double x);
* approximately within the given tolerance, defined as
* fabs(f1-f2)<=tolerance*fabs(f1+f2).
*
- * To check if two floating-point numbers are almost identical, use this routine
+ * To check if two floating-point numbers are almost identical, use this routine
* with the tolerance GMX_REAL_EPS, or GMX_DOUBLE_EPS if the check should be
* done in double regardless of Gromacs precision.
- *
+ *
* To check if two algorithms produce similar results you will normally need
* to relax the tolerance significantly since many operations (e.g. summation)
* accumulate floating point errors.
double tol)
{
/* The or-equal is important - otherwise we return false if f1==f2==0 */
- if( fabs(f1-f2) <= tol*0.5*(fabs(f1)+fabs(f2)) )
+ if (fabs(f1-f2) <= tol*0.5*(fabs(f1)+fabs(f2)) )
{
return 1;
}
-/**
+/**
* Check if a number is smaller than some preset safe minimum
* value, currently defined as GMX_REAL_MIN/GMX_REAL_EPS.
*
static int
gmx_numzero(double a)
{
- return gmx_within_tol(a,0.0,GMX_REAL_MIN/GMX_REAL_EPS);
+ return gmx_within_tol(a, 0.0, GMX_REAL_MIN/GMX_REAL_EPS);
}
static real
gmx_log2(real x)
{
- const real iclog2 = 1.0/log( 2.0 );
+ const real iclog2 = 1.0/log( 2.0 );
return log( x ) * iclog2;
}
* Returns true when overflow did not occur.
*/
gmx_bool
-check_int_multiply_for_overflow(gmx_large_int_t a,
- gmx_large_int_t b,
+check_int_multiply_for_overflow(gmx_large_int_t a,
+ gmx_large_int_t b,
gmx_large_int_t *result);
#ifdef __cplusplus
}
#endif
-#endif /* _maths_h */
+#endif /* _maths_h */