From eefea7f36bad578f7b4407f99fc4cb30bb9712c7 Mon Sep 17 00:00:00 2001 From: Filip Leonarski Date: Fri, 20 Feb 2026 09:23:34 +0100 Subject: [PATCH] XtalOptimizer: Don't regularize lattices at input, as this can give problems to downstream procedures. We assume that SearchLattice gave reasonable response. Need to better handle this in the future. --- image_analysis/geom_refinement/XtalOptimizer.cpp | 5 ----- 1 file changed, 5 deletions(-) diff --git a/image_analysis/geom_refinement/XtalOptimizer.cpp b/image_analysis/geom_refinement/XtalOptimizer.cpp index 3809d314..0a4685df 100644 --- a/image_analysis/geom_refinement/XtalOptimizer.cpp +++ b/image_analysis/geom_refinement/XtalOptimizer.cpp @@ -427,8 +427,6 @@ bool XtalOptimizerInternal(XtalOptimizerData &data, const std::vector &spots, const float tolerance) { try { - data.latt.Regularize(data.crystal_system); - Coord vec0 = data.latt.Vec0(); Coord vec1 = data.latt.Vec1(); Coord vec2 = data.latt.Vec2(); @@ -635,9 +633,6 @@ bool XtalOptimizerInternal(XtalOptimizerData &data, // Triclinic via the same generic builder data.latt = AngleAxisAndCellToLattice(latt_vec0, latt_vec1, latt_vec2[0], latt_vec2[1], latt_vec2[2]); } - - data.latt.Regularize(data.crystal_system); - return true; } catch (...) { // Convergence problems, likely not updated