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

@@ -427,8 +427,6 @@ bool XtalOptimizerInternal(XtalOptimizerData &data,
                            const std::vector<SpotToSave> &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