*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2013, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017, 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.
* but it might be useful to keep t_topology comparison as an option.
*/
top[0] = gmx_mtop_t_to_t_topology(&mtop[0], true);
- cmp_top(stdout, &top[0], NULL, ftol, abstol);
+ cmp_top(stdout, &top[0], nullptr, ftol, abstol);
}
}
}
gmx_bool bShowTimestep = TRUE, newline = FALSE;
t_trxstatus *status;
gmx_mtop_t mtop;
- gmx_localtop_t *top = NULL;
+ gmx_localtop_t *top = nullptr;
t_state state;
t_inputrec *ir;
{
int nre, fnr;
ener_file_t in;
- gmx_enxnm_t *enm = NULL;
+ gmx_enxnm_t *enm = nullptr;
t_enxframe *fr;
gmx_bool bShowTStep;
gmx_bool timeSet;
"consisting of a rough outline for a methods section for a paper."
};
t_filenm fnm[] = {
- { efTRX, "-f", NULL, ffOPTRD },
- { efTRX, "-f2", NULL, ffOPTRD },
+ { efTRX, "-f", nullptr, ffOPTRD },
+ { efTRX, "-f2", nullptr, ffOPTRD },
{ efTPR, "-s1", "top1", ffOPTRD },
{ efTPR, "-s2", "top2", ffOPTRD },
- { efTPS, "-c", NULL, ffOPTRD },
- { efEDR, "-e", NULL, ffOPTRD },
+ { efTPS, "-c", nullptr, ffOPTRD },
+ { efEDR, "-e", nullptr, ffOPTRD },
{ efEDR, "-e2", "ener2", ffOPTRD },
- { efNDX, "-n", NULL, ffOPTRD },
- { efTEX, "-m", NULL, ffOPTWR }
+ { efNDX, "-n", nullptr, ffOPTRD },
+ { efTEX, "-m", nullptr, ffOPTWR }
};
#define NFILE asize(fnm)
- const char *fn1 = NULL, *fn2 = NULL, *tex = NULL;
+ const char *fn1 = nullptr, *fn2 = nullptr, *tex = nullptr;
gmx_output_env_t *oenv;
static real vdw_fac = 0.8;
static real ftol = 0.001;
static real abstol = 0.001;
static gmx_bool bCompAB = FALSE;
- static char *lastener = NULL;
+ static char *lastener = nullptr;
static t_pargs pa[] = {
{ "-vdwfac", FALSE, etREAL, {&vdw_fac},
"Fraction of sum of VdW radii used as warning cutoff" },
};
if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
- asize(desc), desc, 0, NULL, &oenv))
+ asize(desc), desc, 0, nullptr, &oenv))
{
return 0;
}
{
if (bCompAB)
{
- if (fn1 == NULL)
+ if (fn1 == nullptr)
{
gmx_fatal(FARGS, "With -ab you need to set the -s1 option");
}
- fn2 = NULL;
+ fn2 = nullptr;
}
comp_tpx(fn1, fn2, bRMSD, ftol, abstol);
}