mx/Jungfraujoch
2
1
Fork 0
Code Issues Pull Requests Actions 4 Packages Projects Releases 67 Wiki Activity

rugnux: say which lattice the first pass rejected

Browse Source 
"Two-pass rotation indexing found only a lattice that indexes 2/60 validation
frames" tells a user that something went wrong and nothing about what. The
commonest cause is a metric symmetry promoted one class too far: the constrained
cell then misses every reflection by the small angle the constraint snapped
away, and the run dies with no way to see that a centred supercell setting was
chosen over the primitive one it should have kept.

Print the centring, crystal system and cell that was rejected.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
This commit is contained in:
leonarski_f
2026-08-06 21:17:10 +02:00
co-authored by Claude Opus 5
parent b71e8c6a56
commit 3f7b4b4686
1 changed files with 13 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files
rugnux/Rugnux.cpp
+13 -3
View File
@@ -835,12 +835,22 @@ ProcessResult Rugnux::RunPipeline(RugnuxObserver *observer, bool write_output, b
// frame in six, several times below the weakest crystal that still merges. It is checked AFTER
// the long-axis rescue, so a metric that rescue recovers is never rejected on its pre-rescue
// score.
if (best.score < static_cast<int>(validation.size()) / 6)
if (best.score < static_cast<int>(validation.size()) / 6) {
// Name the cell and Bravais class that was rejected. The commonest cause is a metric
// symmetry promoted one class too far - the constrained cell then misses every
// reflection by the small angle the constraint snapped away - and without the cell in
// the message there is nothing to see that from.
const auto &c = best.result->search_result.conventional.GetUnitCell();
throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
fmt::format("Two-pass rotation indexing found only a lattice that "
"indexes {}/{} validation frames - too few for it to be "
"this crystal's lattice.{}",
best.score, static_cast<int>(validation.size()), next_steps));
"this crystal's lattice. It was {}-centred {}, "
"{:.2f} {:.2f} {:.2f} {:.2f} {:.2f} {:.2f}.{}",
best.score, static_cast<int>(validation.size()),
best.result->search_result.centering,
gemmi::crystal_system_str(best.result->search_result.system),
c.a, c.b, c.c, c.alpha, c.beta, c.gamma, next_steps));
}
indexer->ForceRotationIndexerResult(*best.result);
logger.Info("Two-pass rotation indexing found lattice (scheme '{}': {}/{} validation frames)",
best.name, best.score, static_cast<int>(validation.size()));