Pass A (the box-sum) always computes an intensity-weighted centroid (the
observed spot position), but it was only emitted in BoxSum mode. Rotation
integration runs the profile path, so observed_x/y were left NAN there and no
positional (detector<->reciprocal) residual was possible downstream.
Emit the Pass-A centroid in the profile path too (CPU) and copy d_obs_x/d_obs_y
back in all modes (GPU) - Pass A fills them regardless of integrator mode.
observed_x/y are consumed only by the diagnostic HDF5 reflection table and the
viewer read-back; nothing in scaling/merge reads them, so merged output is
unchanged - the _process.h5 observed_x/y columns simply go from NAN to the real
centroid. This makes the observed position available to post-refinement.
Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
leonarski_fandClaude Opus 4.8
1911875e1c