/*
+ * 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) 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
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* of the License, or (at your option) any later version.
*
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- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
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*
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+ * 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.
*
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- * Green Red Orange Magenta Azure Cyan Skyblue
+ * 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 <math.h>
#include <string.h>
#include "gromacs/commandline/pargs.h"
-#include "sysstuff.h"
-#include "typedefs.h"
-#include "smalloc.h"
-#include "macros.h"
-#include "vec.h"
-#include "pbc.h"
-#include "gromacs/fileio/futil.h"
-#include "index.h"
-#include "mshift.h"
-#include "xvgr.h"
-#include "princ.h"
-#include "rmpbc.h"
-#include "txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/utility/smalloc.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/topology/index.h"
+#include "gromacs/legacyheaders/txtdump.h"
#include "gromacs/fileio/tpxio.h"
#include "gromacs/fileio/trxio.h"
#include "gstat.h"
#include "gromacs/fileio/matio.h"
-#include "pbc.h"
+#include "gromacs/legacyheaders/viewit.h"
#include "gmx_ana.h"
+#include "gromacs/utility/fatalerror.h"
int gmx_densmap(int argc, char *argv[])
{
npargs = asize(pa);
- 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, npargs, pa, asize(desc), desc, 0, NULL, &oenv))
{
return 0;
}
if (ftp2bSet(efDAT, NFILE, fnm))
{
- fp = ffopen(ftp2fn(efDAT, NFILE, fnm), "w");
+ fp = gmx_ffopen(ftp2fn(efDAT, NFILE, fnm), "w");
/*optional text form output: first row is tickz; first col is tickx */
fprintf(fp, "0\t");
for (j = 0; j < n2; ++j)
}
fprintf(fp, "\n");
}
- ffclose(fp);
+ gmx_ffclose(fp);
}
else
{
- fp = ffopen(ftp2fn(efXPM, NFILE, fnm), "w");
+ fp = gmx_ffopen(ftp2fn(efXPM, NFILE, fnm), "w");
write_xpm(fp, MAT_SPATIAL_X | MAT_SPATIAL_Y, buf, unit,
bRadial ? "axial (nm)" : label[c1], bRadial ? "r (nm)" : label[c2],
n1, n2, tickx, tickz, grid, dmin, maxgrid, rlo, rhi, &nlev);
- ffclose(fp);
+ gmx_ffclose(fp);
}
do_view(oenv, opt2fn("-o", NFILE, fnm), NULL);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff