gmx_output_env_t* oenv;
const char * matfile, *otfile, *orfile;
t_topology top;
- int ePBC;
+ PbcType pbcType;
matrix boxtop, box, *sbox, avbox, corr;
rvec * xtop, *x, **sx;
int isize, nalloc, nallocn;
exit(0);
}
- read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC, &xtop, nullptr, boxtop, FALSE);
+ read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &pbcType, &xtop, nullptr, boxtop, FALSE);
get_index(&top.atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &isize, &index, &grpname);
nalloc = 0;
fprintf(stderr, "\rProcessing frame %d", f);
fflush(stderr);
}
- if (ePBC != epbcNONE)
+ if (pbcType != PbcType::No)
{
/* Scale all the configuration to the average box */
gmx::invertBoxMatrix(sbox[f], corr);