rc179: everything on rc178 after its merge into main (#88), except the CHANGELOG
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
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@@ -11,6 +11,7 @@
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#include "../../common/CompressedImage.h"
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#include "../../common/JFJochMath.h"
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#include "../../common/ParallelFor.h"
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#include "../../common/PanelRows.h"
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#ifdef JFJOCH_USE_CUDA
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#include "../../common/CUDAWrapper.h"
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#include "BeamCenterBackgroundGPU.h"
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@@ -181,13 +182,20 @@ FindBeamCenterFromBackground(const DiffractionExperiment &experiment, const Pixe
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band.tan_lo = tan_lo;
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band.tan_hi = tan_hi;
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// The pixels are binned at their place on the plane.
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const DetectorModules &modules = experiment.GetModules();
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std::vector<BackgroundPanel> panels;
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for (const auto &m: modules.Get())
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panels.push_back({static_cast<int>(m.x0), static_cast<int>(m.y0), static_cast<int>(m.width),
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static_cast<int>(m.height), m.ox, m.oy, m.fx, m.fy, m.sx, m.sy});
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#ifndef JFJOCH_USE_CUDA
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(void) allow_device;
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#else
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// With a GPU the two passes over the pixels run there, and only the cells come back.
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std::unique_ptr<BeamCenterBackgroundGPU> gpu;
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if (allow_device && get_gpu_count() > 0)
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gpu = std::make_unique<BeamCenterBackgroundGPU>(W, H, block_row, usable.data(), mean.data());
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gpu = std::make_unique<BeamCenterBackgroundGPU>(W, H, block_row, panels, usable.data(), mean.data());
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#endif
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float step_x = 0.0f, step_y = 0.0f, sigma_x = 0.0f, sigma_y = 0.0f;
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@@ -209,25 +217,25 @@ FindBeamCenterFromBackground(const DiffractionExperiment &experiment, const Pixe
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int32_t *cells = band_cell.data() + static_cast<size_t>(block_row[b]) * W;
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float *values = band_value.data() + static_cast<size_t>(block_row[b]) * W;
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size_t n_band = 0;
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for (int y = block_row[b]; y < block_row[b + 1]; y++) {
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for (int x = 0; x < W; x++) {
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const size_t i = static_cast<size_t>(y) * W + x;
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if (!usable[i])
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continue;
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float jac_x, jac_y;
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const int cell = BackgroundBandCell(band, x, y, beam_x, beam_y, jac_x, jac_y);
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if (cell < 0)
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continue;
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cells[n_band] = cell;
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values[n_band] = mean[i];
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n_band++;
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b_count[cell]++;
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b_sum[cell] += mean[i];
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b_sum_sq[cell] += static_cast<double>(mean[i]) * mean[i];
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b_jx[cell] += jac_x;
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b_jy[cell] += jac_y;
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}
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}
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ForEachPixelInRows(modules, W, block_row[b], block_row[b + 1], [&](int64_t p, size_t i, double px, double py) {
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if (!usable[i])
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return;
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auto x = static_cast<float>(px), y = static_cast<float>(py);
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if (p >= 0) // as the device has it
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BackgroundPlanePoint(panels[p], static_cast<int>(i % W), static_cast<int>(i / W), x, y);
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float jac_x, jac_y;
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const int cell = BackgroundBandCell(band, x, y, beam_x, beam_y, jac_x, jac_y);
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if (cell < 0)
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return;
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cells[n_band] = cell;
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values[n_band] = mean[i];
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n_band++;
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b_count[cell]++;
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b_sum[cell] += mean[i];
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b_sum_sq[cell] += static_cast<double>(mean[i]) * mean[i];
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b_jx[cell] += jac_x;
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b_jy[cell] += jac_y;
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});
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band_pixels[b] = n_band;
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});
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fold(true);
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