The warning said the diffraction limit "runs from 3.34 to 2.45 A depending on
direction" and stopped there, so a reader was told the crystal is anisotropic
and given no direction to act on. It fires on 19 of 113 datasets in the battery.
The eigenvectors are already measured and already written to the merged mmCIF
as `_reflns.pdbx_aniso_B_tensor_eigenvector_N_ortho`; they had simply never
reached the human report. The tensor is fitted on s = frac.mat * (h,k,l), so in
that Cartesian frame a*, b*, c* are the rows of frac.mat and naming the axis is
one dot product per eigenvector. The label is exact in every Laue class that
has a free tensor direction except triclinic, and the cosine is printed so a
loose fit shows as one.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01EFEJG6WBQv8th4UJFNe53N
leonarski_fandClaude Opus 5
3be79fb1b6
