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This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use. * rugnux: Add `--model model.pdb` - score the merged data against an atomic model and compute initial maps. It reports R-work/R-free (scaling the model to the observed amplitudes with an overall scale, an anisotropic B and a flat bulk solvent - the standard few-parameter model, so a batch of maps stays directly comparable) and writes 2Fo-Fc / Fo-Fc electron-density maps (CCP4) plus a map-coefficient MTZ. The structure itself is not refined; the model is only re-fractionalised into the data cell. * rugnux: The merged reflection output now carries French-Wilson amplitudes (|F| and its sigma) next to the intensities - MTZ `F`/`SIGF`, mmCIF `_refln.F_meas_au`, and the text HKL - computed with the correct centric/acentric Wilson prior and epsilon multiplicity, so a downstream program (e.g. phenix.refine) can refine against amplitudes. The intensity columns are unchanged. * rugnux: R-free test-set flags are now assigned deterministically and consistently across symmetry - a Bijvoet pair I(+)/I(-) is never split between the work and free sets, and the assignment is a reproducible per-hkl hash that depends only on the reflection index, so every dataset of one crystal form gets the same ~5% free set (what a multi-dataset campaign such as PanDDA needs). On small data the fraction is floored so the test set stays large enough for a stable R-free (~500 reflections, capped at 10%); it stays flat at 5% on ordinary data. When a reference MTZ carries a `FreeR_flag` column its test set is imported instead, letting a whole campaign inherit one shared free set. * rugnux: A reference MTZ (`--reference-mtz`) can now fix the space group and cell for rotation data too (previously rejected), without being used to scale - the rotation merge stays self-consistent. When the crystal has an indexing (merohedral) ambiguity - a lattice symmetry higher than its Laue symmetry, e.g. P3/P4/P6/C2 - the reference also resolves it: each candidate reindexing (identity plus the twin-law cosets of the metric symmetry) is scored by its intensity correlation against the reference and the data are re-merged in the best-correlating one. This is a metric-preserving relabelling of hkl (the cell is unchanged) and a no-op for a holohedral crystal such as lysozyme. * rugnux: `--model` validation now aligns the data to the model before scoring - the observed reflections are reindexed into the model's enantiomorph when the two differ only by hand (indistinguishable from merged intensities). A merohedral indexing ambiguity is resolved against the reference MTZ when one is given (so a whole campaign shares one indexing convention); only with a model and no reference does validation fall back to fitting each candidate reindexing and keeping the lowest R-free. * rugnux: De-novo symmetry - recover a genuine high-symmetry group whose data are imperfectly scaled. Such a merge's within-orbit chi² lands just past the self-consistency bound (each real symmetry step adds a little systematic scatter), right where a merohedral twin also lands, so the chi² ratio alone cannot separate them. The candidate is now rescued when the extra intensity-proportional systematic error it invokes stays small relative to the confirmed subgroup - a genuine symmetry step gains multiplicity without inflating the merge error model's b, whereas a twin forces non-equivalent reflections together and b balloons. Fixes cubic insulin (I23 instead of I222) with no change to any other crystal in the test battery, including the twins that must stay in their lower symmetry. * Docs: Document the French-Wilson amplitude estimation, R-free flagging, reference-based space-group/ambiguity resolution, and model-based validation/maps in CPU_DATA_ANALYSIS.md. * Frontend: The status-bar pill now shows a progress bar during detector calibration (previously only during measurement), and the calibration state and its button are labelled "Calibration"/"CALIBRATE" (the internal `Pedestal` state name is unchanged for back-compatibility).Reviewed-on: #70 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
54 lines
2.6 KiB
C++
54 lines
2.6 KiB
C++
// SPDX-FileCopyrightText: 2025 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 <optional>
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// Spot-intensity extraction method used by the Bragg integration engine. ProfileGaussian (default)
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// profile-fits with a measured-width Gaussian (Kabsch-style) - more accurate intensities than the
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// classical uniform BoxSum; validated on anomalous data (stronger S/Cl peaks vs box-sum). BoxSum is
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// the simpler, faster fallback. ProfileEmpirical learns the profile per resolution shell from strong
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// spots - see docs/CPU_DATA_ANALYSIS.md (Bragg integration).
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enum class IntegratorMode { BoxSum, ProfileGaussian, ProfileEmpirical };
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class BraggIntegrationSettings {
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IntegratorMode integrator_mode = IntegratorMode::ProfileGaussian;
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float r_1 = 4;
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float r_2 = 6;
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float r_3 = 10;
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float d_min_limit_A = 1.0;
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std::optional<float> fixed_profile_radius;
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float minimum_sigma_in_regards_to_i = 0.02;
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bool still_partiality = false; // experimental stills excitation-error partiality (rugnux --still-partiality)
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// Symmetric trimmed-mean fraction for the r2..r3 background ring: drop the lowest and highest this
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// fraction of ring pixels before averaging. Resists the high-side contamination (neighbour-spot
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// wings, tails, zingers) that biases the plain ring mean up and makes it over-subtract weak
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// high-angle reflections. Applied to monochromatic data (rotation and still); the integration engine
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// keeps the tuned high-side sigma-clip for broadband (non-zero bandwidth) data instead. 0 = plain ring
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// mean (rugnux --background-trim).
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float bkg_trim_fraction = 0.10f;
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public:
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BraggIntegrationSettings& R1(float input);
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BraggIntegrationSettings& R2(float input);
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BraggIntegrationSettings& R3(float input);
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BraggIntegrationSettings& DMinLimit_A(float input);
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BraggIntegrationSettings& FixedProfileRadius_recipA(std::optional<float> input);
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BraggIntegrationSettings& Integrator(IntegratorMode input);
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BraggIntegrationSettings& StillPartiality(bool input);
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BraggIntegrationSettings& BackgroundTrimFraction(float input);
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[[nodiscard]] IntegratorMode GetIntegrator() const;
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[[nodiscard]] float GetR1() const;
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[[nodiscard]] float GetR2() const;
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[[nodiscard]] float GetR3() const;
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[[nodiscard]] std::optional<float> GetFixedProfileRadius_recipA() const;
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[[nodiscard]] float GetDMinLimit_A() const;
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[[nodiscard]] float GetMinimumSigmaInRegardsToI() const;
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[[nodiscard]] bool GetStillPartiality() const;
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[[nodiscard]] float GetBackgroundTrimFraction() const;
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};
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