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Correctly get space group from Hall symbol #36

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Merged
jbeilstenedmands merged 1 commit into from
Nov 14, 2025
Merged

Correctly get space group from Hall symbol #36

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5 changes: 3 additions & 2 deletions dx2/crystal.cxx
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Original file line number Diff line number Diff line change
Expand Up @@ -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);
}

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