gmx_fatal(FARGS, "Topology (%d atoms) does not match trajectory (%d atoms)", top.atoms.nr, natoms);
}
- bBox = (ir->ePBC != epbcNONE);
+ bBox = (ir->pbcType != PbcType::No);
grid = init_grid(bBox, box, (rcut > r2cut) ? rcut : r2cut, ngrid);
nabin = static_cast<int>(acut / abin);
nrbin = static_cast<int>(rcut / rbin);