lattice_search: give Niggli character 40 its own reindex matrix
Character 40 carried a verbatim copy of character 35's matrix (0-10 / -100 / 00-1), whose determinant is 1. A C-centred conventional cell needs determinant 2, so a genuine oC lattice was returned as its primitive monoclinic cell while still being labelled Orthorhombic 'C': the refiner then clamped a ~117 degree beta to 90 and prediction dropped half the reflections of a cell that has no centring. International Tables A 3.1.3.1 gives 0-10 / 012 / -100 for character 40. Character 35 is correct as it stands and is left alone. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
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@@ -238,7 +238,7 @@ LatticeSearchResult LatticeSearch(const CrystalLattice &L, double dist_tolerance
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{
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40, 2,
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false, false, -B / 2, 0, 0, false, false,
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{0, -1, 0, -1, 0, 0, 0, 0, -1},
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{0, -1, 0, 0, 1, 2, -1, 0, 0},
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gemmi::CrystalSystem::Orthorhombic, 'C'
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},
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{
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