diff --git a/dx2/crystal.cxx b/dx2/crystal.cxx index 64b6106..d22ed31 100644 --- a/dx2/crystal.cxx +++ b/dx2/crystal.cxx @@ -58,8 +58,9 @@ Crystal::Crystal(json crystal_data) { Vector3d rsc{{crystal_data["real_space_c"][0], crystal_data["real_space_c"][1], crystal_data["real_space_c"][2]}}; - space_group_ = - *gemmi::find_spacegroup_by_name(crystal_data["space_group_hall_symbol"]); + std::string hall_symbol = crystal_data["space_group_hall_symbol"]; + gemmi::GroupOps ops = gemmi::symops_from_hall(hall_symbol.c_str()); + space_group_ = *gemmi::find_spacegroup_by_ops(ops); init_from_abc(rsa, rsb, rsc); }