};
#define NFILE asize(fnm)
- if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME, NFILE, fnm, asize(pa), pa,
- asize(desc), desc, 0, nullptr, &oenv))
+ if (!parse_common_args(
+ &argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME, NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, nullptr, &oenv))
{
return 0;
}
gmx_fatal(FARGS,
"Sorry can only run when the number of atoms in the run input file (%d) is equal "
"to the number in the trajectory (%d)",
- top->atoms.nr, natoms);
+ top->atoms.nr,
+ natoms);
}
- bb = mkbbind(ftp2fn(efNDX, NFILE, fnm), &nres, &nbb, r0, &nall, &allindex, top->atoms.atomname,
- top->atoms.atom, top->atoms.resinfo);
+ bb = mkbbind(ftp2fn(efNDX, NFILE, fnm),
+ &nres,
+ &nbb,
+ r0,
+ &nall,
+ &allindex,
+ top->atoms.atomname,
+ top->atoms.atom,
+ top->atoms.resinfo);
snew(bbindex, natoms);
snew(caindex, nres);
if (teller == 1)
{
- write_sto_conf(opt2fn("-cz", NFILE, fnm), "Helix fitted to Z-Axis", &(top->atoms),
- x, nullptr, pbcType, box);
+ write_sto_conf(
+ opt2fn("-cz", NFILE, fnm), "Helix fitted to Z-Axis", &(top->atoms), x, nullptr, pbcType, box);
}
xf[efhRAD].val = radius(xf[efhRAD].fp2, nca, caindex, x);
}
av_phipsi(xf[efhPHI].fp, xf[efhPSI].fp, xf[efhPHI].fp2, xf[efhPSI].fp2, t, nres, bb);
- av_hblen(xf[efhHB3].fp, xf[efhHB3].fp2, xf[efhHB4].fp, xf[efhHB4].fp2, xf[efhHB5].fp,
- xf[efhHB5].fp2, t, nres, bb);
+ av_hblen(xf[efhHB3].fp,
+ xf[efhHB3].fp2,
+ xf[efhHB4].fp,
+ xf[efhHB4].fp2,
+ xf[efhHB5].fp,
+ xf[efhHB5].fp2,
+ t,
+ nres,
+ bb);
}
} while (read_next_x(oenv, status, &t, x, box));
fprintf(stderr, "\n");
fprintf(xf[efhRMSA].fp, "%10d %10g\n", r0 + i, bb[i].rmsa / bb[i].nrms);
}
fprintf(xf[efhAHX].fp, "%10d %10g\n", r0 + i, (bb[i].nhx * 100.0) / static_cast<real>(teller));
- fprintf(xf[efhJCA].fp, "%10d %10g\n", r0 + i,
- 140.3 + (bb[i].jcaha / static_cast<double>(teller)));
+ fprintf(xf[efhJCA].fp, "%10d %10g\n", r0 + i, 140.3 + (bb[i].jcaha / static_cast<double>(teller)));
}
for (i = 0; (i < efhNR); i++)