-/* -*- 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) 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
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- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
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+ * Lesser General Public License for more details.
*
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- * 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
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*
- * 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:
- * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
+ * 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 "sysstuff.h"
#include <ctype.h>
-#include "string2.h"
-#include "strdb.h"
-#include "futil.h"
-#include "smalloc.h"
-#include "gmx_fatal.h"
-#include "symtab.h"
-#include "macros.h"
+#include <stdlib.h>
+#include <string.h>
+
+#include "gromacs/legacyheaders/macros.h"
#include "resall.h"
#include "pgutil.h"
#include "fflibutil.h"
+#include "gromacs/fileio/strdb.h"
+#include "gromacs/topology/symtab.h"
+#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/utility/smalloc.h"
+
gpp_atomtype_t read_atype(const char *ffdir, t_symtab *tab)
{
int nfile, f;
/* Skip blank or comment-only lines */
do
{
- fgets2(buf, STRLEN, in);
- if (NULL != buf)
+ if (fgets2(buf, STRLEN, in) != NULL)
{
strip_comment(buf);
trim(buf);
}
}
- while (!feof(in) && NULL != buf && strlen(buf) == 0);
+ while (!feof(in) && strlen(buf) == 0);
- if ((buf != NULL) && (sscanf(buf, "%s%lf", name, &m) == 2))
+ if (sscanf(buf, "%s%lf", name, &m) == 2)
{
a->m = m;
add_atomtype(at, tab, a, name, nb, 0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 );
- fprintf(stderr, "\rAtomtype %d", nratt+1);
+ fprintf(stderr, "\rAtomtype %d", ++nratt);
+ }
+ else
+ {
+ fprintf(stderr, "\nInvalid format: %s\n", buf);
}
}
- ffclose(in);
+ gmx_ffclose(in);
sfree(file[f]);
}
fprintf(stderr, "\n");
{
if (sscanf(line+n, "%s%n", str, &ni) == 1)
{
- rtp->rb[bt].b[rtp->rb[bt].nb].a[j] = strdup(str);
+ rtp->rb[bt].b[rtp->rb[bt].nb].a[j] = gmx_strdup(str);
}
else
{
n++;
}
rtrim(line+n);
- rtp->rb[bt].b[rtp->rb[bt].nb].s = strdup(line+n);
+ rtp->rb[bt].b[rtp->rb[bt].nb].s = gmx_strdup(line+n);
rtp->rb[bt].nb++;
}
/* give back unused memory */
{
gmx_fatal(FARGS, "in .rtp file at line:\n%s\n", line);
}
- rrtp[nrtp].resname = strdup(header);
- rrtp[nrtp].filebase = strdup(filebase);
+ rrtp[nrtp].resname = gmx_strdup(header);
+ rrtp[nrtp].filebase = gmx_strdup(filebase);
get_a_line(in, line, STRLEN);
bError = FALSE;
}
}
}
- ffclose(in);
+ gmx_ffclose(in);
/* give back unused memory */
srenew(rrtp, nrtp);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff