Bragg prediction: how far to walk the lattice is a setting, not a literal

max_hkl was hardcoded to 100 at the one place production builds the prediction
settings, so the only way to change it was to edit and rebuild - and it is not a
constant of the method, it is a property of the cell. An axis is truncated once
a/d_min exceeds it: 100 covers a 150 A axis at 1.5 A, but the same axis at 1.0 A,
or a 250 A axis anywhere, loses its outermost reflections with nothing said.

Move it into BraggIntegrationSettings next to the other prediction/integration
parameters and add rugnux --max-hkl (1..511, default 100 - no behaviour change).
Like the integration radii and the background trim it stays out of the OpenAPI, so
the broker keeps the default it has today and live analysis cannot be handed a
range that would not finish; the offline front end, which knows its cell, can ask
for more. RugnuxCommandLine emits it when it is not the default.

Measured on five rotation crystals at --max-hkl 200: two are bit-identical at no
cost, and three were being truncated - one gains 419k observations (+17%) and
takes its high-shell CC1/2 from 15.1% to 25.8% for +14% wall clock, the other two
gain 12k and 5.8k observations with CC1/2 76.6->82.4% and 52.1->55.3% for +9% and
+1%. ISa is unchanged throughout, and no frame overflowed the prediction buffer.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
This commit is contained in:
2026-07-31 12:00:45 +02:00
co-authored by Claude Opus 5
parent 953302a9eb
commit a06c06931f
7 changed files with 40 additions and 1 deletions
+1 -1
View File
@@ -438,7 +438,7 @@ void IndexAndRefine::QuickPredictAndIntegrate(DataMessage &msg,
const BraggPredictionSettings settings_prediction{
.high_res_A = experiment.GetBraggIntegrationSettings().GetDMinLimit_A(),
.ewald_dist_cutoff = ewald_dist_cutoff,
.max_hkl = 100,
.max_hkl = experiment.GetBraggIntegrationSettings().GetMaxHKL(),
// Centering is a hypothesis to confirm, not assume: with no user-fixed space group, predict
// in P so the centering-absent reflections are integrated and the space-group search can
// confirm or disprove centering (and catch a missed superstructure). A user-fixed space