* 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 "resall.h"
#include <ctype.h>
+#include <stdlib.h>
#include <string.h>
-#include "sysstuff.h"
+#include "gromacs/fileio/strdb.h"
+#include "gromacs/gmxpreprocess/fflibutil.h"
+#include "gromacs/gmxpreprocess/pgutil.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/topology/symtab.h"
#include "gromacs/utility/cstringutil.h"
-#include "gromacs/fileio/futil.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/futil.h"
#include "gromacs/utility/smalloc.h"
-#include "gmx_fatal.h"
-#include "symtab.h"
-#include "macros.h"
-#include "resall.h"
-#include "pgutil.h"
-#include "fflibutil.h"
-
-#include "gromacs/fileio/strdb.h"
gpp_atomtype_t read_atype(const char *ffdir, t_symtab *tab)
{
/* 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);
}
}
gmx_ffclose(in);
{
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;