The rc178 branch continued after #88 was squash-merged; this is its content fromb9ada7914(the tree #88 squashed) to094eee31a, as one change on main. The individual commits stay on the rc178 branch: - still battery: --cold evicts each set's input from the page cache; Alvra pixel masks; manifest fixes - AGIPD: converter to one rigid panel per module, int16 photons, mask folded in; still battery reads the converted sets - DetectorModules: panel look-up by id, plane -> panel, plane bounds and a per-pixel walk; mask size checked - tests: [PanelLayout] equivalence harness, stacked vs assembled panel layout - Dense per-pixel maps through the panel table (panel layout stage 1) - Panel id on spots and the panel table in the start message - Viewer and preview show a panel detector as it lies on the detector plane - Panel layout stage 3: per-panel spot finding (CPU+GPU, CCL) and raster algorithms on the plane raster - Panel layout stage 2: prediction and Bragg integration through the panel table - XTC reader: frames handed up as stored, streams indexed in parallel - XFEL reader: integer frames stay integer, one gain, placement by panel - EXTERNAL_TEST_DATA_STILLS.md: images used vs the entry for every set; drop "Not in the battery" - still battery: EuXFEL sets read the depositors' Cheetah CXI files directly; AGIPD converter removed - float32_to_int16.py: a non-finite pixel becomes -32768, the int16 error marker, not a zero count - CrystFEL geometry: read the pixel masks and bad regions instead of ignoring them - Panel layout stage 5: the XFEL reader hands up the stored frame and its panel table - Panel table persisted in NXmx; modulation grid and pre-scan memo key on the plane - still battery: Alvra sets take their pixel mask from the CrystFEL geometry, not --mask-good - still battery: take the deposited model as mmCIF where the RCSB has no PDB-format file - still battery: dimple gets PDB-format coordinates converted from an mmCIF-only deposition - stills fixed cost: geometry refinement and pre-scan do the same work in less wall time - stills geometry sample and trial spot finding run as many workers as the image pass - Stills integration: background ring reach measured on empty apertures, radial curvature from the whole frame - StillsPartialityRefine: the partiality width is the run's, measured on the crystals, not the prediction window's - MergeOnTheFly: capture term and multiplicative outlier band for the stills merge (both opt-in) - Stills given a cell: the written cell is the mean over the frames that are merged - Stills: the radial curvature correction decided per run on the same empty apertures - StillsPartialityRefine: measure the run width only on shells with signal - Stills pre-scan: report the paired z of the radial-correction comparison - module placement: the five concurrent fits each keep every thread - still battery: score R-free against the deposited data through the same dimple protocol - still battery: the R-free target is the lower of the deposition's dimple and published values - Stills: background clip follows the radial curve; signal disk from the lattice spacing - Stills keep an overloaded observation as a lower bound instead of dropping it - Stills: drop the lattice-spacing signal disk; the correction decision back on the plain clip - battery: R-free against the deposition without refinement only, one protocol for rotation and stills - still battery: EuXFEL sets run on a 2,000-image subset for now - stills geometry refinement: fit the detector distance and the cell together - stills geometry refinement: a distance given with --detector-distance is held in the joint fit - Metal integration engine: back to its panel-s5 kernels; Mac stills keep the old clip, no saturation count - Metal integration test: the CPU comparison runs on a rotation experiment - Stills: kept overloads go back to the drop where they are not concentrated at low resolution - stills distance search: an absolute 30-3000 mm scan, a sample found without d-limits, the fit iterated - battery results: XFEL still battery 20261022-1358 on rc1780cf62452c- 12 sets, cold, R_free unrefined - battery results: still summary gains the resolution of our merge and of the deposition - Pre-scan masks a pixel at the saturation limit on most frames, as one holding the error value - Stills keep an overload as a lower bound only where it has pixels at the limit; run-level gate removed - XFEL reader: a per-frame mask is read the way the frames are, its chunk inflated outside the HDF5 lock - stills distance search: every centre scanned with a wider acceptance, a larger sample where nothing indexes - rugnux usage: --beam-center-check describes the absolute 30-3000 mm stills distance scan, not the old 60-160 % grid - stills: detector tilt refined in the geometry pre-pass, kept where held-out frames agree - CLAUDE.md: the changelog is written once, just before the merge into main - condensed one-liners of what users get - broker: serve the placed model and its maps of the last rugnux live run (/rugnux/model.cif, /rugnux/map.ccp4) - frontend: Mol* viewer of the placed model and its density on the Rugnux live page - writer: _model.cif from rugnux live keeps the input model's metadata, as the served model.cif does - rugnux live maps: one unit cell centred on the model; the viewer opens on all of it - Anomalous difference map: ANOM/PHANOM in _maps.mtz, /rugnux/map.ccp4?type=anom, a magenta mesh in the viewer - Mol* viewer: open with the maps drawn within 10 A of the centre of view - Mol* viewer: aaredb's structure-viewer setup, on a black stage - rugnux: the gain of a stills file that states none is read off its single-photon peak where the background resolves photons - Mol* viewer: in line with AareDB's StructureView at its current head (8ece2c2) - ACKNOWLEDGEMENT: the web frontend's Mol* viewer follows AareDB's setup (G. Gotthard, PSI) - stills tilt decision: the modules stay where the run placed them - still battery: no distance pins and no per-set tuning flags; gain from the data except where a file's baseline hides it - battery results: rc178 6f6f69 - full still battery and full rotation battery with REFMAC - Bragg integration: a CCD rotation sweep's sigmas at the measured gain, intensities in photons - BackgroundGain: the gain of a frame that resolves photons is the spacing of its photon peaks, so a baseline left in the frame no longer hides it - ShadowFinder: measure the background's azimuthal modulation instead of predicting it from the polarization - BackgroundGain: one gain estimate for rotation and stills; the still battery no longer gives EuXFEL 152 its gain - ShadowFinder: measure the modulation robustly under a wide one-sided shadow - ShadowFinderTest: a one-sided shadow is not fitted as part of the background's modulation - ShadowFinder: back to the predicted polarization factor, in the plane the background shows - MXAnalysisAfterFPGA: the Bragg engine's edge mask in the image's layout, so raw / untransformed FPGA runs start again - battery results: still battery on rc178 e54f55 replaces the earlier rc178 still tables - XFELReader: per-frame mask and photon conversion without a library call or a branch per pixel - stills geometry trial: the hypotheses a search asks are indexed side by side - stills tilt decision: the fits start beside the pre-scan and the geometry trial - XFELReader: a deflated frame is inflated and converted a piece at a time, while it is in the cache - XFELReader: a byte-shuffled frame is unshuffled a piece at a time, a whole pixel per step - GeometryRefiner: residuals carry only the blocks a fit moves; beam and distance one block - GeometryRefiner: a spot's residual differentiates its observed and predicted halves apart - docs: EXTERNAL_TEST_DATA lists every open-arm battery set, with corrected values and counts - battery: doc_check.py cross-checks the manifests against the dataset pages - stills module placement: the placement fit gets half the threads, each held-out fit an eighth - still battery: the EuXFEL sets run on all their frames, as the published still runs did - battery results: still battery on rc178 a0ce6c, cold on a quiet machine, replaces the earlier rc178 table - macOS build: explicit size_t in the XFEL reader's row bounds; parentheses in the CPU preprocessor's select Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_015CeEGgpKdfkCTJb3YNMJcu
346 lines
14 KiB
C++
346 lines
14 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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#include "JFJochMath.h"
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#include <algorithm>
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#include <bit>
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#include <cmath>
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#include <thread>
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#include <future>
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#include "AzimuthalIntegrationMapping.h"
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#include "JFJochException.h"
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#include "DiffractionGeometry.h"
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#include "RawToConvertedGeometry.h"
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#include "TableChecksum.h"
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#include "ParallelFor.h"
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#include "PanelRows.h"
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AzimuthalIntegrationMapping::AzimuthalIntegrationMapping(const DiffractionExperiment &experiment,
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const PixelMask &mask,
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size_t in_nthreads)
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: AzimuthalIntegrationMapping(experiment, mask, nullptr, in_nthreads) {}
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AzimuthalIntegrationMapping::AzimuthalIntegrationMapping(const DiffractionExperiment &experiment,
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const PixelMask &mask,
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AzimuthalIntegrationGeometryCache &cache,
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size_t in_nthreads)
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: AzimuthalIntegrationMapping(experiment, mask, &cache, in_nthreads) {}
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AzimuthalIntegrationMapping::AzimuthalIntegrationMapping(const DiffractionExperiment &experiment,
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const PixelMask& mask,
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AzimuthalIntegrationGeometryCache *cache,
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size_t in_nthreads)
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: settings(experiment.GetAzimuthalIntegrationSettings()),
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wavelength(experiment.GetWavelength_A()),
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// The dimensions of the image this mapping is built for: converted when the geometry is
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// transformed, raw when it is not. They have to match pixel_to_bin, which is sized per mode
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// below - the adaptive spot finders walk the image with these and index pixel_to_bin with it.
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width(experiment.GetXPixelsNum()),
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height(experiment.GetYPixelsNum()),
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modules(experiment.GetModules()) {
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if (width <= 0)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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"Detector width must be above 0");
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if (height <= 0)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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"Detector height must be above 0");
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if (settings.GetBinCount() >= UINT16_MAX)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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"Cannot handle more than 65534 az. int. bins");
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polarization_factor = experiment.GetPolarizationFactor();
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if (in_nthreads == 0)
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nthreads = AvailableCpus();
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else
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nthreads = in_nthreads;
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nthreads = std::clamp<size_t>(nthreads, 1, 64);
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if (!experiment.IsGeometryTransformed())
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SetupRawGeom(experiment, mask.GetMaskRaw());
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else if (cache)
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SetupConvGeomCached(experiment.GetDiffractionGeometry(), mask.GetMask(), *cache);
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else
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SetupConvGeom(experiment.GetDiffractionGeometry(), &mask.GetMask());
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UpdateMaxBinNumber();
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pixel_to_bin_checksum = TableChecksum(pixel_to_bin.data(), pixel_to_bin.size() * sizeof(uint16_t));
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corrections_checksum = TableChecksum(corrections.data(), corrections.size() * sizeof(float));
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}
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void AzimuthalIntegrationMapping::SetupConvGeomRows(const DiffractionGeometry &geom, const std::vector<uint32_t> *mask,
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size_t row0, size_t row_end) {
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// Each pixel at its place on the plane. A pixel on no panel keeps what a masked one has.
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ForEachPixelInRows(modules, static_cast<int64_t>(width), static_cast<int64_t>(row0),
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static_cast<int64_t>(std::min(row_end, height)),
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[&](int64_t, size_t pxl, double px, double py) {
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SetupPixel(geom, mask, static_cast<uint32_t>(pxl), static_cast<float>(px),
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static_cast<float>(py));
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});
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}
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void AzimuthalIntegrationMapping::SetupConvGeom(const DiffractionGeometry &geom, const std::vector<uint32_t> *mask) {
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pixel_to_bin.resize(width * height, UINT16_MAX);
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pixel_resolution.resize(width * height, 0);
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corrections.resize(width * height, 0);
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if (mask && mask->size() != width * height)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Mask size invalid");
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if (nthreads <= 1) {
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SetupConvGeomRows(geom, mask, 0, height);
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} else {
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auto local_nthreads = std::min(nthreads, height);
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std::vector<std::future<void>> futures;
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futures.reserve(local_nthreads);
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for (size_t t = 0; t < local_nthreads; ++t)
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futures.emplace_back(std::async(std::launch::async,
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&AzimuthalIntegrationMapping::SetupConvGeomRows,
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this, std::cref(geom), mask,
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t * height / local_nthreads,
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(t + 1) * height / local_nthreads));
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for (auto &f: futures)
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f.get();
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}
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}
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void AzimuthalIntegrationMapping::SetupConvGeomCached(const DiffractionGeometry &geom,
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const std::vector<uint32_t> &mask,
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AzimuthalIntegrationGeometryCache &cache) {
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if (mask.size() != width * height)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Mask size invalid");
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// Everything SetupPixel reads, compared bit for bit.
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std::vector<uint32_t> key;
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for (const float f: {geom.GetBeamX_pxl(), geom.GetBeamY_pxl(), geom.GetDetectorDistance_mm(),
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geom.GetPixelSize_mm(), geom.GetWavelength_A(),
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settings.GetLowQ_recipA(), settings.GetHighQ_recipA(), settings.GetQSpacing_recipA(),
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polarization_factor.value_or(0.0f)})
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key.push_back(std::bit_cast<uint32_t>(f));
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for (const float f: geom.GetDetectorMatrix().arr())
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key.push_back(std::bit_cast<uint32_t>(f));
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key.insert(key.end(), {static_cast<uint32_t>(settings.GetAzimuthalBinCount()),
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static_cast<uint32_t>(settings.IsSolidAngleCorrection()),
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static_cast<uint32_t>(settings.IsPolarizationCorrection()),
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static_cast<uint32_t>(polarization_factor.has_value()),
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static_cast<uint32_t>(width), static_cast<uint32_t>(height)});
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// The panel table: the same geometry places the pixels elsewhere when a panel has moved.
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for (const auto &m: modules.Get()) {
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for (const int64_t i: {m.x0, m.y0, m.width, m.height})
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key.push_back(static_cast<uint32_t>(i));
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for (const double d: {m.ox, m.oy, m.fx, m.fy, m.sx, m.sy}) {
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const auto bits = std::bit_cast<uint64_t>(d);
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key.insert(key.end(), {static_cast<uint32_t>(bits), static_cast<uint32_t>(bits >> 32)});
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}
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}
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std::lock_guard lock(cache.m);
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auto &entries = cache.entries;
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auto it = std::find_if(entries.begin(), entries.end(), [&](const auto &e) { return e.key == key; });
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if (it == entries.end()) {
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SetupConvGeom(geom, nullptr);
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if (entries.size() == AzimuthalIntegrationGeometryCache::MAX_ENTRIES)
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entries.erase(entries.begin());
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entries.push_back({key, pixel_to_bin, pixel_resolution, corrections});
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} else {
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std::rotate(it, it + 1, entries.end());
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pixel_to_bin = entries.back().pixel_to_bin;
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pixel_resolution = entries.back().pixel_resolution;
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corrections = entries.back().corrections;
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}
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// What SetupPixel leaves at a masked pixel.
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ParallelChunks(static_cast<int>(mask.size()), nthreads, [&](int lo, int hi) {
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for (int i = lo; i < hi; i++)
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if (mask[i] != 0) {
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pixel_to_bin[i] = UINT16_MAX;
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pixel_resolution[i] = 0;
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corrections[i] = 0;
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}
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});
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}
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void AzimuthalIntegrationMapping::SetupRawGeom(const DiffractionExperiment &experiment,
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const std::vector<uint32_t> &mask) {
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if (mask.size() != RAW_MODULE_SIZE * experiment.GetModulesNum())
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Mask size invalid");
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pixel_to_bin.resize(RAW_MODULE_SIZE * experiment.GetModulesNum(), UINT16_MAX);
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pixel_resolution.resize(RAW_MODULE_SIZE * experiment.GetModulesNum(), 0);
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corrections.resize(RAW_MODULE_SIZE * experiment.GetModulesNum(), 0);
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auto geom = experiment.GetDiffractionGeometry();
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if (nthreads <= 1) {
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for (int m = 0; m < experiment.GetModulesNum(); m++) {
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for (int pxl = 0; pxl < RAW_MODULE_SIZE; pxl++) {
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auto [x,y] = RawToConvertedCoordinate(experiment, m, pxl);
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SetupPixel(geom, &mask, m * RAW_MODULE_SIZE + pxl, static_cast<float>(x), static_cast<float>(y));
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}
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}
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} else {
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auto local_nthreads = std::min<size_t>(nthreads, experiment.GetModulesNum());
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std::vector<std::future<void>> futures;
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futures.reserve(local_nthreads);
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for (size_t t = 0; t < local_nthreads; ++t) {
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const size_t module_begin = t * experiment.GetModulesNum() / local_nthreads;
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const size_t module_end = (t + 1) * experiment.GetModulesNum() / local_nthreads;
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futures.emplace_back(std::async(std::launch::async, [&, module_begin, module_end] {
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for (size_t m = module_begin; m < module_end; ++m) {
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for (int pxl = 0; pxl < RAW_MODULE_SIZE; ++pxl) {
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auto [x, y] = RawToConvertedCoordinate(experiment, m, pxl);
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SetupPixel(geom, &mask, m * RAW_MODULE_SIZE + pxl, static_cast<float>(x), static_cast<float>(y));
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}
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}
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}));
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}
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for (auto &f: futures)
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f.get();
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}
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}
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void AzimuthalIntegrationMapping::SetupPixel(const DiffractionGeometry &geom,
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const std::vector<uint32_t> *mask,
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uint32_t pxl, float x, float y) {
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if (mask && (*mask)[pxl] != 0)
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return;
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float d = geom.PxlToRes(x, y);
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float phi_rad = geom.Phi_rad(x, y);
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pixel_resolution[pxl] = d;
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float corr = 1.0;
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if (settings.IsSolidAngleCorrection())
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corr /= geom.CalcAzIntSolidAngleCorr(x, y);
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if (settings.IsPolarizationCorrection() && polarization_factor)
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corr /= geom.CalcAzIntPolarizationCorr(x, y, polarization_factor.value());
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corrections[pxl] = corr;
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if (d > 0) {
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float q = 2.0f * static_cast<float>(PI) / d;
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pixel_to_bin[pxl] = settings.GetBin(q, phi_rad * 180.0 / PI);
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}
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}
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uint16_t AzimuthalIntegrationMapping::GetBinNumber() const {
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return settings.GetBinCount();
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}
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const std::vector<uint16_t> &AzimuthalIntegrationMapping::GetPixelToBin() const {
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return pixel_to_bin;
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}
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const std::vector<float> &AzimuthalIntegrationMapping::GetBinToQ() const {
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return bin_to_q;
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}
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const std::vector<float> &AzimuthalIntegrationMapping::GetBinToD() const {
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return bin_to_d;
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}
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const std::vector<float> &AzimuthalIntegrationMapping::GetBinToTwoTheta() const {
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return bin_to_2theta;
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}
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const std::vector<float> &AzimuthalIntegrationMapping::GetBinToPhi() const {
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return bin_to_phi;
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}
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uint16_t AzimuthalIntegrationMapping::QToBin(float q) const {
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return settings.QToBin(q);
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}
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void AzimuthalIntegrationMapping::UpdateMaxBinNumber() {
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bin_to_q.resize(settings.GetBinCount());
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bin_to_d.resize(settings.GetBinCount());
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bin_to_2theta.resize(settings.GetBinCount());
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bin_to_phi.resize(settings.GetBinCount());
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for (int j = 0; j < settings.GetAzimuthalBinCount(); j++) {
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for (int i = 0; i < settings.GetQBinCount(); i++) {
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bin_to_q[j * settings.GetQBinCount() + i] = static_cast<float>(settings.GetQSpacing_recipA() * (i + 0.5) + settings.GetLowQ_recipA());
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bin_to_d[j * settings.GetQBinCount() + i] = 2.0f * static_cast<float>(PI) / bin_to_q[j * settings.GetQBinCount() + i];
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bin_to_2theta[j * settings.GetQBinCount() + i] = 2.0f * asinf(bin_to_q[i] * wavelength / (4.0f * static_cast<float>(PI))) * 180.0f /
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static_cast<float>(PI);
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bin_to_phi[j * settings.GetQBinCount() + i] = static_cast<float>(j) * 360.0f / static_cast<float>(settings.GetAzimuthalBinCount());
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}
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}
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}
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const std::vector<float> &AzimuthalIntegrationMapping::Corrections() const {
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return corrections;
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}
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const std::vector<float> &AzimuthalIntegrationMapping::Resolution() const {
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return pixel_resolution;
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}
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uint64_t AzimuthalIntegrationMapping::GetPixelToBinChecksum() const {
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return pixel_to_bin_checksum;
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}
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uint64_t AzimuthalIntegrationMapping::GetCorrectionsChecksum() const {
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return corrections_checksum;
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}
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std::shared_ptr<const std::vector<uint32_t>>
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AzimuthalIntegrationMapping::ResolutionMaskBits(std::optional<float> high_res,
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std::optional<float> low_res) const {
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const std::lock_guard lock(res_mask_mutex);
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if (res_mask_bits && res_mask_high == high_res && res_mask_low == low_res)
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return res_mask_bits;
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// An unset limit masks nothing at that end. At the high-resolution end 0 does that on its own - no
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// pixel has d < 0, and the detector's own edge is where the pixels stop anyway; at the
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// low-resolution end every pixel lies above any finite stand-in, so it takes an infinite one.
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const float high = high_res.value_or(0.0f);
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const float low = low_res.value_or(INFINITY);
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const size_t npixel = pixel_resolution.size();
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auto bits = std::make_shared<std::vector<uint32_t>>(npixel / 32 + (npixel % 32 != 0 ? 1 : 0), 0);
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for (size_t i = 0; i < npixel; i++)
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if (pixel_resolution[i] > low || pixel_resolution[i] < high)
|
|
(*bits)[i / 32] |= 1u << (i % 32);
|
|
|
|
res_mask_high = high_res;
|
|
res_mask_low = low_res;
|
|
res_mask_bits = bits;
|
|
return bits;
|
|
}
|
|
|
|
const AzimuthalIntegrationSettings &AzimuthalIntegrationMapping::Settings() const {
|
|
return settings;
|
|
}
|
|
|
|
size_t AzimuthalIntegrationMapping::GetWidth() const {
|
|
return width;
|
|
}
|
|
|
|
size_t AzimuthalIntegrationMapping::GetHeight() const {
|
|
return height;
|
|
}
|
|
|
|
int32_t AzimuthalIntegrationMapping::GetAzimuthalBinCount() const {
|
|
return settings.GetAzimuthalBinCount();
|
|
}
|
|
|
|
int32_t AzimuthalIntegrationMapping::GetQBinCount() const {
|
|
return settings.GetQBinCount();
|
|
}
|
|
|
|
size_t AzimuthalIntegrationMapping::GetNThreads() const {
|
|
return nthreads;
|
|
}
|