*sa = sumaver;
}
-static void analyse_disre(const char *voutfn, int nframes,
+static void analyse_disre(const char *voutfn, int nframes,
real violaver[], real bounds[], int index[],
int pair[], int nbounds,
const gmx_output_env_t *oenv)
sumaver = 0;
for (j = pair[i]; (j < pair[i+1]); j++)
{
- sumaver += gmx::square(violaver[j]/nframes);
+ sumaver += gmx::square(violaver[j]/real(nframes));
}
sumaver = std::max(0.0, mypow(sumaver, minsixth)-bounds[i]);
#ifdef DEBUG
for (j = 0; (j < dr.ndr); j++)
{
- fprintf(vout, "%10d %10.5e\n", j, mypow(violaver[j]/nframes, minthird));
+ fprintf(vout, "%10d %10.5e\n", j, mypow(violaver[j]/real(nframes), minthird));
}
#endif
xvgrclose(vout);
}
for (i = 0; i < nor; i++)
{
- fprintf(out, "%5d %g\n", or_label[i], orient[i]/norfr);
+ fprintf(out, "%5d %g\n", or_label[i], orient[i]/real(norfr));
}
xvgrclose(out);
}
}
for (i = 0; i < nor; i++)
{
- fprintf(out, "%5d %g\n", or_label[i], orient[i]/norfr-oobs[i]);
+ fprintf(out, "%5d %g\n", or_label[i], orient[i]/real(norfr)-oobs[i]);
}
xvgrclose(out);
}
}
for (i = 0; i < nor; i++)
{
- fprintf(out, "%5d %g\n", or_label[i], std::sqrt(odrms[i]/norfr));
+ fprintf(out, "%5d %g\n", or_label[i], std::sqrt(odrms[i]/real(norfr)));
}
xvgrclose(out);
}