*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2011,2012,2013,2014,2015,2016, by the GROMACS development team, led by
+ * Copyright (c) 2011,2012,2013,2014,2015,2016,2017, 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.
fprintf(fplog, "\nInitializing Replica Exchange\n");
- if (ms == NULL || ms->nsim == 1)
+ if (ms == nullptr || ms->nsim == 1)
{
gmx_fatal(FARGS, "Nothing to exchange with only one replica, maybe you forgot to set the -multi option of mdrun?");
}
fprintf(fplog, "Repl %2s %2d", leg, ind[0]);
for (i = 1; i < n; i++)
{
- fprintf(fplog, " %c %2d", (bEx != 0 && bEx[i]) ? 'x' : ' ', ind[i]);
+ fprintf(fplog, " %c %2d", (bEx != nullptr && bEx[i]) ? 'x' : ' ', ind[i]);
}
fprintf(fplog, "\n");
}
re->prob[i] = re->prob_sum[i]/re->nattempt[i%2];
}
}
- print_ind(fplog, "", re->nrepl, re->ind, NULL);
+ print_ind(fplog, "", re->nrepl, re->ind, nullptr);
print_prob(fplog, "", re->nrepl, re->prob);
fprintf(fplog, "Repl number of exchanges:\n");
- print_ind(fplog, "", re->nrepl, re->ind, NULL);
+ print_ind(fplog, "", re->nrepl, re->ind, nullptr);
print_count(fplog, "", re->nrepl, re->nexchange);
fprintf(fplog, "Repl average number of exchanges:\n");
re->prob[i] = ((real)re->nexchange[i])/re->nattempt[i%2];
}
}
- print_ind(fplog, "", re->nrepl, re->ind, NULL);
+ print_ind(fplog, "", re->nrepl, re->ind, nullptr);
print_prob(fplog, "", re->nrepl, re->prob);
fprintf(fplog, "\n");