IndexAndRefine: For the moment - symmetry is enforced only if space group and unit cell are both provided
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@@ -65,17 +65,14 @@ IndexAndRefine::IndexingOutcome IndexAndRefine::DetermineLatticeAndSymmetry(Data
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auto latt = indexer_result.lattice[0];
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auto sg = experiment.GetGemmiSpaceGroup();
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// If space group provided => always enforce symmetry in refinement
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// If space group and cell provided => always enforce symmetry in refinement
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// If space group not provided => guess symmetry
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if (sg) {
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// If space group provided but no unit cell fixed, it is better to keep triclinic for now
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if (experiment.GetUnitCell()) {
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outcome.symmetry = LatticeMessage{
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.centering = sg->centring_type(),
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.niggli_class = 0,
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.crystal_system = sg->crystal_system()
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};
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}
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if (sg && experiment.GetUnitCell()) {
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outcome.symmetry = LatticeMessage{
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.centering = sg->centring_type(),
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.niggli_class = 0,
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.crystal_system = sg->crystal_system()
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};
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outcome.lattice_candidate = latt;
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} else {
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auto sym_result = LatticeSearch(latt);
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