/*
+ * 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) 2012,2013,2014, 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.
+ * 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.
*
- * 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.
+ * 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.
*
- * For more info, check our website at http://www.gromacs.org
+ * 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.
*
- * And Hey:
- * Good gRace! Old Maple Actually Chews Slate
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
-#include <stdio.h>
#include <math.h>
-#include "typedefs.h"
-#include "statutil.h"
-#include "copyrite.h"
-#include "gmx_fatal.h"
-#include "xvgr.h"
-#include "pdbio.h"
-#include "macros.h"
-#include "smalloc.h"
-#include "vec.h"
-#include "pbc.h"
-#include "physics.h"
-#include "names.h"
-#include "txtdump.h"
-#include "trnio.h"
-#include "symtab.h"
-#include "confio.h"
+#include <stdio.h>
+
+#include "gromacs/commandline/pargs.h"
+#include "gromacs/fileio/confio.h"
+#include "gromacs/fileio/pdbio.h"
+#include "gromacs/fileio/trnio.h"
+#include "gromacs/fileio/xvgr.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/viewit.h"
+#include "gromacs/math/units.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/utility/smalloc.h"
real pot(real x, real qq, real c6, real cn, int npow)
{
return cn*pow(x, -npow)-c6*pow(x, -6)+qq*ONE_4PI_EPS0/x;
}
-real bhpot(real x, real qq, real A, real B, real C)
+real bhpot(real x, real A, real B, real C)
{
return A*exp(-B*x) - C*pow(x, -6.0);
}
int gmx_sigeps(int argc, char *argv[])
{
const char *desc[] = {
- "[TT]g_sigeps[tt] is a simple utility that converts C6/C12 or C6/Cn combinations",
+ "[THISMODULE] is a simple utility that converts C6/C12 or C6/Cn combinations",
"to [GRK]sigma[grk] and [GRK]epsilon[grk], or vice versa. It can also plot the potential",
"in file. In addition, it makes an approximation of a Buckingham potential",
"to a Lennard-Jones potential."
int cur = 0;
#define next (1-cur)
- parse_common_args(&argc, argv, PCA_CAN_VIEW,
- NFILE, fnm, asize(pa), pa, asize(desc),
- desc, 0, NULL, &oenv);
+ if (!parse_common_args(&argc, argv, PCA_CAN_VIEW,
+ NFILE, fnm, asize(pa), pa, asize(desc),
+ desc, 0, NULL, &oenv))
+ {
+ return 0;
+ }
bBham = (opt2parg_bSet("-A", asize(pa), pa) ||
opt2parg_bSet("-B", asize(pa), pa) ||
x = sigfac*sig+sig*i*0.02;
dp[next] = dpot(x, qq, c6, cn, npow);
fprintf(fp, "%10g %10g %10g\n", x, pot(x, qq, c6, cn, npow),
- bhpot(x, qq, Abh, Bbh, Cbh));
+ bhpot(x, Abh, Bbh, Cbh));
if (qq != 0)
{
if ((i > 0) && (dp[cur]*dp[next] < 0))
oldx = x;
}
- ffclose(fp);
+ gmx_ffclose(fp);
do_view(oenv, ftp2fn(efXVG, NFILE, fnm), NULL);
- thanx(stderr);
-
return 0;
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff