leonarski_fandClaude Opus 4.8
e4b3064254
Reference dataset (a): LoadReferenceMtz adds column selection + cell/SG/resolution + a data-vs-reference consistency check; jfjoch_process/jfjoch_scale gain --reference-column; the viewer gets a Reference section in the MX settings dock (worker-owned, independent of the loaded dataset) that flows into reprocessing jobs. 3D combine (-P rot3d): Combine3D weight-sums a reflection's per-frame partials into one counting-limited full before merging (orthogonal ScalingSettings::combine_3d flag, not a partiality model), with a de-biased Poisson variance. Crystal 2: ISa 1.7->8.4, R-meas ~67%->18.9%, intensities unchanged (CCref held). Quality metrics (b): R-meas (Diederichs-Karplus) + redundancy columns in MergeStats; ISa logged. jfjoch fulls 18.9% vs XDS 4.5% (same ASU/run). Profile-fit integrator (experimental): ProfileIntegrate2D (--integrator gaussian|empirical) is a reference-free, rot3d-compatible profile-fit extraction (the decomposed PixelRefine intensity step). Gaussian: R-meas 18.9->14.6%, ISa ->9.5. Anisotropy/per-region add nothing (the discriminating info is in the discarded rocking direction). See NEXTGEN_INTEGRATOR.md. --dump-observations exports the unmerged fulls for XDS comparison. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
22 lines
887 B
C
22 lines
887 B
C
// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
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// SPDX-License-Identifier: GPL-3.0-only
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#pragma once
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#include <QMetaType>
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#include <QString>
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#include <QStringList>
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// Display-ready summary of a loaded reference MTZ, sent from the worker (which owns the heavy
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// reflection array and loads it off the GUI thread) to the settings dock. The worker pre-formats
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// everything, so the dock just fills its column combo and shows the strings.
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struct ReferenceMtzInfo {
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bool loaded = false;
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QStringList columns; // candidate column labels, for the combo
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QString used_column; // the column currently in use
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QString summary; // reflection count, resolution, space group and cell
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QString warning; // consistency warning vs the loaded data (empty = consistent)
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};
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Q_DECLARE_METATYPE(ReferenceMtzInfo)
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