leonarski_fandClaude Opus 5
db908c6ec1
A _process.h5 was internally inconsistent whenever the space group re-seated the lattice. The per-image reflections and lattices go to file as each image is processed, but the conventional setting is only chosen afterwards, so the file kept pre-reindex indices beside a post-reindex cell. Measured on an affected dataset, max|d_file - d(hkl, stored cell)| was 18.6 A. --mode scale then compared each frame's lattice against the stored cell, found none of 1800 acceptable, rejected every observation and died in the merge with "resolution calculation failed". /entry/MX/reindexMatrix now carries M with hkl_cell = M . hkl_written, and the reader applies it, so everything it hands out is in the setting of /entry/sample/unit_cell. Absent means the identity, so a file written before this reads exactly as before. On the affected dataset M comes out [[1,1,0],[0,1,1],[1,0,1]], det 2 - the primitive-to-body-centred basis its volume ratio implied - and the same measure falls from 18.6 A to 1.8e-5. Writing the reflections in the final setting instead was rejected: the per-image writer is shared with the broker, which streams and cannot buffer a run; and h,k,l, predicted_x/y and the per-image lattice are one consistent statement about one image, which retro-editing the indices would silently break. Two things turned up while fixing it. There are three re-seat sites, not one - the space-group search's own centred-lattice test re-seats too, and logged nothing - so the matrix composes over all of them. And the space group itself was never written: it was set only on the arm that searches, while a two-pass rotation run reuses pass 1's group and takes the other arm, so the canonical file carried a cell but no group and --mode scale merged in P1. --mode scale now reproduces --mode mx on the affected dataset: same space group and cell, 39329 unique reflections both, 100% of reflections common, CC 0.99985, sum|dI|/sum|I| = 0.0081. The residual is three reflections in 11.09 M crossing an ice-band edge, because mx carries the integrator's d and scale recomputes it from the cell. An unaffected dataset is byte-identical in .mtz, .hkl and .cif. An older affected file still cannot merge - M is not recoverable from it - but now says so in 51 s, naming both cells and the -S/-C override to use, instead of failing inside the merge. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01CHMmeM1d489zvNFT7ZMN2P
106 lines
4.5 KiB
C++
106 lines
4.5 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 <string>
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#include <array>
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#include <optional>
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#include <vector>
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#include <map>
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#include <memory>
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#include "../common/DiffractionGeometry.h"
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#include "../common/DiffractionExperiment.h"
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#include "../common/PixelMask.h"
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#include "../common/AzimuthalIntegrationMapping.h"
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struct JFJochReaderDataset {
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std::string arm_date;
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DiffractionExperiment experiment;
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// Shared, not copied, across dataset snapshots: the mask is constant for a run, so a per-frame
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// dataset refresh / mutable copy must not clone the full-detector (~tens of MB) mask. Held as
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// shared_ptr<const>; the rare edit (user mask) builds a fresh mask (copy-on-write). Never null.
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std::shared_ptr<const PixelMask> pixel_mask = std::make_shared<const PixelMask>();
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std::optional<int64_t> error_value;
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// The master file's detect_ice_rings key, kept as written rather than collapsed to a bool, so a
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// consumer can tell "the file asked for this" from "the file said nothing". Offline processing
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// defaults ice handling by geometry when the file is silent (see rugnux_cli).
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std::optional<bool> file_detect_ice_rings;
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std::string jfjoch_release;
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// Change of basis (3x3 integers, row major) from the setting the per-image reflections and
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// lattices in this file were written in to the setting of experiment's unit cell and space group:
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// hkl_cell = M . hkl_written. The per-image data are written as each image is processed, but the
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// space group - and the conventional setting that comes with it - is only settled after the merge,
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// so the two are not always the same setting. Empty means they are. Read straight from
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// /entry/MX/reindexMatrix; the reader applies it, so everything this class hands out is already in
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// the cell's setting.
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std::optional<std::array<int32_t, 9>> reindex_matrix;
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std::vector<float> az_int_bin_to_q;
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std::vector<float> az_int_bin_to_phi;
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size_t azimuthal_bins = 0;
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size_t q_bins = 0;
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std::vector<float> spot_count;
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std::vector<float> spot_count_indexed;
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std::vector<float> spot_count_low_res;
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std::vector<float> spot_count_ice_rings;
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std::vector<float> spot_count_ice_control;
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std::vector<float> indexing_result;
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std::vector<float> indexing_lattice_count;
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std::vector<float> bkg_estimate;
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std::vector<float> ice_ring_score;
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std::vector<float> resolution_estimate;
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std::vector<float> efficiency;
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std::vector<float> profile_radius;
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std::vector<float> mosaicity_deg;
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std::vector<float> b_factor;
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std::vector<float> integrated_reflections;
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std::vector<float> image_scale_factor;
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std::vector<float> image_scale_cc;
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std::vector<int64_t> max_value;
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// Per-image sweep-quality code from /entry/MX/sweepQuality: 0 = the image is in no flagged range,
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// otherwise a 1-based index into sweep_quality_reasons (the vocabulary stored beside it, so the
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// codes read back without this source). Both empty when the file carries no sweep quality, which
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// means the run never looked - not that every image was clean.
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std::vector<uint8_t> sweep_quality;
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std::vector<std::string> sweep_quality_reasons;
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// Maps this dataset's image index -> the original/collected image number it came from.
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// Empty means identity (image i == original image i). Lets a dataset be a subset (or strided
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// selection) of the truly collected images: reprocessing snapshots over a sub-range, and (in
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// future) a main dataset that was filtered on-the-fly during collection.
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std::vector<int> source_image_number;
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std::vector<std::string> roi;
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std::vector<std::vector<int64_t>> roi_sum;
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std::vector<std::vector<int64_t>> roi_sum_sq;
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std::vector<std::vector<int64_t>> roi_max;
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std::vector<std::vector<int64_t>> roi_npixel;
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std::vector<std::vector<float>> roi_x;
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std::vector<std::vector<float>> roi_y;
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// ROI definitions stored in the master file. The logical definitions populate
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// experiment.ROI() (they re-derive with the current geometry); roi_map is the
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// per-pixel bitmask as written (constant footprint), with roi_bit_index mapping
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// each ROI name to its bit.
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std::vector<uint16_t> roi_map;
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std::map<std::string, uint16_t> roi_bit_index;
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std::vector<std::string> calibration_data;
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JFJochReaderDataset() = default;
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JFJochReaderDataset(const JFJochReaderDataset &other) = default;
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};
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