leonarski_f
ecdb7048a0
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PixelRefine no longer refines the cell, so the symmetry-constrained cell parameterisation inherited from XtalOptimizer has no manifold to constrain. The decompose->rebuild round-trip (Gram-Schmidt orientation + symmetry B matrix) merely reconstructed the lattice columns it started from, and for non-triclinic systems it re-idealised the indexed cell (averaging a,b for tetragonal; a,b,c for cubic; forcing alpha=gamma=90). Replace both six-way switches (PredictedNode and BuildParameterBlocks) with a single path: take the three real-space lattice columns (latt.Vec0/1/2()) directly and form the reciprocal node via the general cross-product inverse. This reproduces every crystal system exactly from the actual cell, is more faithful (no re-idealisation), and removes the crystal_system field plus two now-unused includes. PredictedNode de-templated (only ever called with double). Crystal symmetry still lives where it belongs: indexing (upstream) and merging (downstream via the space-group HKL key). A/B (both lyso P4_3 2_1 2 crystals, refined under tetragonal constraint, so the old idealisation was already a no-op): stat tables bit-identical across all shells -- crystal 2 CC1/2 94.6% / CCref 92.5%, jet CC1/2 91.9% / CCref 55.8% -- the only delta is 4th-digit float-ordering noise in the error-model b coefficient (0.8143->0.8141, same ISa). Same merged intensities => R-free unchanged. Net -81 lines. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>