FILE* out = nullptr; /* initialization makes all compilers happy */
t_trxstatus* status;
t_topology top;
- int ePBC;
+ PbcType pbcType;
t_atoms* atoms;
rvec * x, *xread, *xref, *xav, *xproj;
matrix box, zerobox;
xpmfile = opt2fn_null("-xpm", NFILE, fnm);
xpmafile = opt2fn_null("-xpma", NFILE, fnm);
- read_tps_conf(fitfile, &top, &ePBC, &xref, nullptr, box, TRUE);
+ read_tps_conf(fitfile, &top, &pbcType, &xref, nullptr, box, TRUE);
atoms = &top.atoms;
if (bFit)
/* Prepare reference frame */
if (bPBC)
{
- gpbc = gmx_rmpbc_init(&top.idef, ePBC, atoms->nr);
+ gpbc = gmx_rmpbc_init(&top.idef, pbcType, atoms->nr);
gmx_rmpbc(gpbc, atoms->nr, box, xref);
}
if (bFit)
}
}
write_sto_conf_indexed(opt2fn("-av", NFILE, fnm), "Average structure", atoms, xread, nullptr,
- epbcNONE, zerobox, natoms, index);
+ PbcType::No, zerobox, natoms, index);
sfree(xread);
fprintf(stderr, "Constructing covariance matrix (%dx%d) ...\n", static_cast<int>(ndim),