/*
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*
- * This source code is part of
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* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
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+ * 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,
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*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+
+#include <math.h>
#include <stdio.h>
#include <stdlib.h>
-#include <ctype.h>
-#include <math.h>
-
-#include "copyrite.h"
-#include "typedefs.h"
-#include "string2.h"
-#include "gstat.h"
-#include "smalloc.h"
-#include "futil.h"
-#include "macros.h"
-#include "maths.h"
-#include "xvgr.h"
-#include "gmxcomplex.h"
-#include "correl.h"
-#include "gmx_ana.h"
-#include "gmx_fatal.h"
+#include "gromacs/fileio/xvgr.h"
+#include "gromacs/gmxana/correl.h"
+#include "gromacs/gmxana/gmx_ana.h"
+#include "gromacs/gmxana/gstat.h"
+#include "gromacs/legacyheaders/copyrite.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/viewit.h"
+#include "gromacs/math/gmxcomplex.h"
+#include "gromacs/math/utilities.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/utility/smalloc.h"
/* Determines at which point in the array the fit should start */
int calc_nbegin(int nx, real x[], real tbegin)
}
}
- tmpfp = ffopen("integral_smth.xvg", "w");
+ tmpfp = gmx_ffopen("integral_smth.xvg", "w");
integralSmth = print_and_integrate(tmpfp, nx, x[1]-x[0], combined, NULL, 1);
printf("SMOOTH integral = %10.5e\n", integralSmth);
}
printf("MAXEPS = %10.5e at frequency %10.5e GHz (tauD = %8.1f ps)\n",
maxeps, numax, 1000/(2*M_PI*numax));
- ffclose(fp);
- ffclose(cp);
+ gmx_ffclose(fp);
+ gmx_ffclose(cp);
sfree(tmp);
}
int gmx_dielectric(int argc, char *argv[])
{
const char *desc[] = {
- "[TT]g_dielectric[tt] calculates frequency dependent dielectric constants",
+ "[THISMODULE] calculates frequency dependent dielectric constants",
"from the autocorrelation function of the total dipole moment in",
- "your simulation. This ACF can be generated by [TT]g_dipoles[tt].",
+ "your simulation. This ACF can be generated by [gmx-dipoles].",
"The functional forms of the available functions are:[PAR]",
"One parameter: y = [EXP]-a[SUB]1[sub] x[exp],[BR]",
"Two parameters: y = a[SUB]2[sub] [EXP]-a[SUB]1[sub] x[exp],[BR]",
"Number of points for smoothing" }
};
- if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_CAN_VIEW | PCA_BE_NICE,
+ if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_CAN_VIEW,
NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
{
return 0;
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff