-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- *
- * 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
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2012,2014, 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.
- *
+ *
+ * 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.
+ *
+ * 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.
+ *
+ * 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.
+ *
* 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:
- * GROningen Mixture of Alchemy and Childrens' Stories
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
#include <math.h>
-#include "typedefs.h"
-#include "smalloc.h"
-#include "gmx_fatal.h"
-#include "calcgrid.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/utility/smalloc.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/legacyheaders/calcgrid.h"
/* The grid sizes below are based on timing of a 3D cubic grid in fftw
* compiled with SSE using 4 threads in fft5d.c.
/* Small grid size array */
#define g_initNR 15
-const int grid_init[g_initNR] = { 6,8,10,12,14,16,20,24,25,28,32,36,40,42,44 };
+const int grid_init[g_initNR] = { 6, 8, 10, 12, 14, 16, 20, 24, 25, 28, 32, 36, 40, 42, 44 };
/* For larger grid sizes, a prefactor with any power of 2 can be added.
* Only sizes divisible by 4 should be used, 90 is allowed, 140 not.
*/
#define g_baseNR 14
-const int grid_base[g_baseNR] = { 45,48,50,52,54,56,60,64,70,72,75,80,81,84 };
+const int grid_base[g_baseNR] = { 45, 48, 50, 52, 54, 56, 60, 64, 70, 72, 75, 80, 81, 84 };
-real calc_grid(FILE *fp,matrix box,real gr_sp,
- int *nx,int *ny,int *nz)
+real calc_grid(FILE *fp, matrix box, real gr_sp,
+ int *nx, int *ny, int *nz)
{
- int d,n[DIM];
+ int d, n[DIM];
int i;
rvec box_size;
- int nmin,fac2,try;
+ int nmin, fac2, try;
rvec spacing;
real max_spacing;
if ((*nx <= 0 || *ny <= 0 || *nz <= 0) && gr_sp <= 0)
{
- gmx_fatal(FARGS,"invalid fourier grid spacing: %g",gr_sp);
+ gmx_fatal(FARGS, "invalid fourier grid spacing: %g", gr_sp);
}
if (grid_base[g_baseNR-1] % 4 != 0)
*
* /Erik Lindahl, 20060402.
*/
- for(d=0; d<DIM; d++)
+ for (d = 0; d < DIM; d++)
{
box_size[d] = 0;
- for(i=0;i<DIM;i++)
+ for (i = 0; i < DIM; i++)
{
box_size[d] += box[d][i]*box[d][i];
}
box_size[d] = sqrt(box_size[d]);
}
-
+
n[XX] = *nx;
n[YY] = *ny;
n[ZZ] = *nz;
- if ((*nx<=0) || (*ny<=0) || (*nz<=0))
+ if ((*nx <= 0) || (*ny <= 0) || (*nz <= 0))
{
if (NULL != fp)
{
- fprintf(fp,"Calculating fourier grid dimensions for%s%s%s\n",
- *nx > 0 ? "":" X",*ny > 0 ? "":" Y",*nz > 0 ? "":" Z");
+ fprintf(fp, "Calculating fourier grid dimensions for%s%s%s\n",
+ *nx > 0 ? "" : " X", *ny > 0 ? "" : " Y", *nz > 0 ? "" : " Z");
}
}
-
+
max_spacing = 0;
- for(d=0; d<DIM; d++)
+ for (d = 0; d < DIM; d++)
{
if (n[d] <= 0)
{
{
/* Determine how many pre-factors of 2 we need */
fac2 = 1;
- i = g_baseNR - 1;
+ i = g_baseNR - 1;
while (fac2*grid_base[i-1] < nmin)
{
fac2 *= 2;
*nz = n[ZZ];
if (NULL != fp)
{
- fprintf(fp,"Using a fourier grid of %dx%dx%d, spacing %.3f %.3f %.3f\n",
- *nx,*ny,*nz,spacing[XX],spacing[YY],spacing[ZZ]);
+ fprintf(fp, "Using a fourier grid of %dx%dx%d, spacing %.3f %.3f %.3f\n",
+ *nx, *ny, *nz, spacing[XX], spacing[YY], spacing[ZZ]);
}
return max_spacing;
}
-
-
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff