The rotation predictor and RotationPartiality used the mosaicity alone. Energy
bandwidth broadens a reflection's rocking curve as (dlambda/lambda)*tan(theta_B),
resolution-dependent and negligible at low angle, so on a large-bandwidth beam the
modelled reflecting range was too narrow exactly where the crystal still diffracts:
0.064 deg of broadening against a fitted 0.083, i.e. 26% at the detector edge. The
stills predictor has carried the term since it was written; only rotation was missing
it.
Add it in the three places that have to agree. The predictor widens both its
acceptance window and the partiality it hands to integration; the merge widens the
partiality it recomputes from the smoothed mosaicity; and the per-image mosaicity fit
subtracts the same term before fitting, so what it returns is the intrinsic mosaicity
rather than the mosaicity plus the beam. Without that last part the bandwidth would be
counted twice.
The term goes in without the 1/zeta of the usual expression: the erf already divides
by zeta, so adding a per-reflection width that itself carries 1/zeta would divide by it
twice - up to 20x at the minimum zeta. dphi = delta*tan(theta_B), and the zeta stays
where it was. The rotation identity dtheta/dphi = zeta was checked against a numerical
solve of the diffraction condition at four resolutions and three orientations.
Monochromatic data is untouched by construction - the term is guarded on a non-zero
bandwidth and is an assignment, not arithmetic, when there is none. Verified: 246456
reflections byte-identical through the predictor, 4.7 million rocking-fraction
evaluations with no bitwise difference, and identical merge tables end to end. The
bandwidth is read from the file (incident_wavelength_spread) or from --bandwidth, and
is absent from every dataset in the rotation battery.
On the bandwidth dataset the fitted mosaicity becomes resolution-independent
(0.0745 -> 0.0719 deg), the prediction window widens, frames per rocking event go
4.6 -> 5.3, per-image correlation to the merge rises 0.710 -> 0.725, and R_meas
improves 0.1-0.7 pp in every shell while CC1/2 falls 0.6-0.9 pp in the outer two.
Merged quality is net neutral: the combine normalises by sum(partiality), so a uniform
widening largely cancels.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
leonarski_fandClaude Opus 5
f4e281b2f5