gmx_bool bNorm, bAv, bFreq2, bFile2, bMat, bBond, bDelta, bMirror, bMass;
gmx_bool bFit, bReset;
t_topology top;
- int ePBC;
+ PbcType pbcType;
t_iatom* iatom = nullptr;
matrix box = { { 0 } };
}
}
- bTop = read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC, &xp, nullptr, box, TRUE);
+ bTop = read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &pbcType, &xp, nullptr, box, TRUE);
snew(w_rls, top.atoms.nr);
snew(w_rms, top.atoms.nr);
/* Prepare reference frame */
if (bPBC)
{
- gpbc = gmx_rmpbc_init(&top.idef, ePBC, top.atoms.nr);
+ gpbc = gmx_rmpbc_init(&top.idef, pbcType, top.atoms.nr);
gmx_rmpbc(gpbc, top.atoms.nr, box, xp);
}
if (bReset)