diff --git a/image_analysis/lattice_search/LatticeSearch.cpp b/image_analysis/lattice_search/LatticeSearch.cpp index 7b9ba324..c2257a68 100644 --- a/image_analysis/lattice_search/LatticeSearch.cpp +++ b/image_analysis/lattice_search/LatticeSearch.cpp @@ -339,6 +339,7 @@ LatticeSearchResult LatticeSearch(const CrystalLattice &L, double dist_tolerance .conventional = L_niggli.Multiply(c.reindex), .system = c.system, .centering = c.centering, + .reindex = c.reindex, }; } } @@ -349,5 +350,6 @@ LatticeSearchResult LatticeSearch(const CrystalLattice &L, double dist_tolerance .conventional = L_niggli, .system = gemmi::CrystalSystem::Triclinic, .centering = 'P', + .reindex = gemmi::Mat33(1, 0, 0, 0, 1, 0, 0, 0, 1), }; } diff --git a/image_analysis/lattice_search/LatticeSearch.h b/image_analysis/lattice_search/LatticeSearch.h index 21b26c4c..b6866d48 100644 --- a/image_analysis/lattice_search/LatticeSearch.h +++ b/image_analysis/lattice_search/LatticeSearch.h @@ -16,6 +16,10 @@ struct LatticeSearchResult { CrystalLattice conventional; gemmi::CrystalSystem system = gemmi::CrystalSystem::Triclinic; char centering = 'P'; // 'P','A','B','C','I','F','R' + + // Change-of-basis from primitive_reduced to conventional: + // conventional = primitive_reduced.Multiply(reindex) + gemmi::Mat33 reindex = gemmi::Mat33(1, 0, 0, 0, 1, 0, 0, 0, 1); }; LatticeSearchResult LatticeSearch(const CrystalLattice& L, double dist_tolerance = 0.03, double angle_tolerance_deg = 3);