The SMV reader only knew the ADSC vocabulary, so a Rigaku Saturn frame was
recognised as SMV and then refused for want of PIXEL_SIZE. A header naming
DETECTOR_NAMES is now read as d*TREK:
- pixel size and the point of normal incidence from <det>SPATIAL_DISTORTION_INFO;
- image directions from <det>DETECTOR_VECTORS combined by
<det>SPATIAL_DISTORTION_VECTORS, matched to a DetectorOrientation (a Saturn
944+ image is mirrored and turned a quarter, so the hand is preserved);
- distance and the detector circles (2theta etc.) from <det>GONIO_*, composed
into PONI angles; spindle from ROTATION_VECTOR, angles from ROTATION;
- wavelength from SCAN_WAVELENGTH, or the second number of SOURCE_WAVELENGTH
(the first is a count - the old NumAny fallback would have read 1.0 A);
- pixels above 32767 decoded as (v - 32768) * RAXIS_COMPRESSION_RATIO.
dxtbx's FormatSMVRigakuSaturnNoTS, which claims headers without
DTREK_DATE_TIME, ignores the distortion vectors; on a Saturn 944+ sweep that
puts the spindle 90 degrees off (DIALS: 12% indexed vs 98% with the vectors
applied, at the deposited cell). The arm geometry is confirmed by the data:
the refined direct beam of a 2theta = 10 deg sweep lands at x = 621.1 against
621.6 predicted. The anomalous map peaks at 11.5 sigma on the two K+ and
6-7 sigma on S and P, so the hand is right.
Battery, open arm: 5cc8 (rotating anode, Saturn 944+ SMV, 2theta = 10 deg
sweep) and 9jq9 (Ga K-alpha liquid-metal jet, PILATUS3 1M miniCBF, single
450 deg sweep), both IRRMC. Run 20261001-2132_84228b_dtrek-home-source:
9jq9 passes (P 21 21 21, 1.65 A); 5cc8 merges to 1.53 A at the deposited
cell but is called P 21 21 21 against the deposited P 21 21 2 (screw
evidence on 00l 68-78 nats, tNCS at (1/2,1/2,0.11)) - left failing, not
yet adjudicated. The Saturn gain (~5 ADU/photon) is not in the header and
is not modelled.
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
leonarski_fandClaude Opus 5.5
ac7c6af5a8