fprintf(vout, "%10d %10.5e\n", j, mypow(violaver[j]/nframes, minthird));
}
#endif
- ffclose(vout);
+ gmx_ffclose(vout);
fprintf(stdout, "\nSum of violations averaged over simulation: %g nm\n",
sumt);
}
fprintf(fp1, "\n");
}
- ffclose(fp0);
- ffclose(fp1);
+ gmx_ffclose(fp0);
+ gmx_ffclose(fp1);
}
typedef struct {
intBulk += 0.5*(eneset[11][i-1] + eneset[11][i])*factor;
fprintf(fp, "%10g %10g %10g\n", (i*Dt), integral, intBulk);
}
- ffclose(fp);
+ gmx_ffclose(fp);
}
else if (bCorr)
{
}
if (fp)
{
- ffclose(fp);
+ gmx_ffclose(fp);
}
sfree(fr);
}
close_enx(fp);
if (out)
{
- ffclose(out);
+ gmx_ffclose(out);
}
if (bDRAll)
{
- ffclose(fp_pairs);
+ gmx_ffclose(fp_pairs);
}
if (bORT)
{
- ffclose(fort);
+ gmx_ffclose(fort);
}
if (bODT)
{
- ffclose(fodt);
+ gmx_ffclose(fodt);
}
if (bORA)
{
{
fprintf(out, "%5d %g\n", or_label[i], orient[i]/norfr);
}
- ffclose(out);
+ gmx_ffclose(out);
}
if (bODA)
{
{
fprintf(out, "%5d %g\n", or_label[i], orient[i]/norfr-oobs[i]);
}
- ffclose(out);
+ gmx_ffclose(out);
}
if (bODR)
{
{
fprintf(out, "%5d %g\n", or_label[i], sqrt(odrms[i]/norfr));
}
- ffclose(out);
+ gmx_ffclose(out);
}
if (bOTEN)
{
- ffclose(foten);
+ gmx_ffclose(foten);
}
if (bDisRe)
{
if (fp_dhdl)
{
- ffclose(fp_dhdl);
+ gmx_ffclose(fp_dhdl);
printf("\n\nWrote %d lambda values with %d samples as ",
dh_lambdas, dh_samples);
if (dh_hists > 0)