snew(xref, top->atoms.nr);
read_tpx(ftp2fn(efTPX, NFILE, fnm),
NULL, NULL, &natoms, xref, NULL, NULL, NULL);
- calc_hxprops(nres, bb, xref, box);
- do_start_end(nres, bb, xref, &nbb, bbindex, &nca, caindex, bRange, rStart, rEnd);
+ calc_hxprops(nres, bb, xref);
+ do_start_end(nres, bb, &nbb, bbindex, &nca, caindex, bRange, rStart, rEnd);
sfree(xref);
if (bDBG)
{
gmx_rmpbc(gpbc, natoms, box, x);
- calc_hxprops(nres, bb, x, box);
+ calc_hxprops(nres, bb, x);
if (bCheck)
{
- do_start_end(nres, bb, x, &nbb, bbindex, &nca, caindex, FALSE, 0, 0);
+ do_start_end(nres, bb, &nbb, bbindex, &nca, caindex, FALSE, 0, 0);
}
if (nca >= 5)
{
- rms = fit_ahx(nres, bb, natoms, nall, allindex, x, nca, caindex, box, bFit);
+ rms = fit_ahx(nres, bb, natoms, nall, allindex, x, nca, caindex, bFit);
if (teller == 1)
{
}
xf[efhRAD].val = radius(xf[efhRAD].fp2, nca, caindex, x);
- xf[efhTWIST].val = twist(xf[efhTWIST].fp2, nca, caindex, x);
+ xf[efhTWIST].val = twist(nca, caindex, x);
xf[efhRISE].val = rise(nca, caindex, x);
- xf[efhLEN].val = ahx_len(nca, caindex, x, box);
+ xf[efhLEN].val = ahx_len(nca, caindex, x);
xf[efhCD222].val = ellipticity(nres, bb);
xf[efhDIP].val = dip(nbb, bbindex, x, top->atoms.atom);
xf[efhRMS].val = rms;
- xf[efhCPHI].val = ca_phi(nca, caindex, x, box);
+ xf[efhCPHI].val = ca_phi(nca, caindex, x);
xf[efhPPRMS].val = pprms(xf[efhPPRMS].fp2, nres, bb);
for (j = 0; (j <= efhCPHI); j++)