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
104 lines
6.2 KiB
C++
104 lines
6.2 KiB
C++
// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
|
|
// SPDX-License-Identifier: GPL-3.0-only
|
|
|
|
#pragma once
|
|
|
|
// =============================================================================
|
|
// SpotFootprint - how far a spot really reaches, measured on the data
|
|
// =============================================================================
|
|
//
|
|
// The integrator's r1 disk and r2..r3 background ring are fixed in pixels, chosen from spots near the
|
|
// beam. Away from it a spot can grow several times wider: radially from the sensor's parallax and the
|
|
// obliquity of the incidence, tangentially from the crystal's own spread (an azimuthal mosaic spread
|
|
// rotates the diffracted beam about the incident one, smearing the spot along the ring). Measured on
|
|
// small-molecule data at 20 keV, the standard deviation goes from 1 px near the beam to 5 px at the
|
|
// edge, so the fixed disk holds a quarter of the flux there and the background ring a third of it -
|
|
// an intensity loss that grows with resolution and that no scaling can see, because symmetry mates
|
|
// share their resolution.
|
|
//
|
|
// The widths the integrator learns itself cannot follow: they are second moments taken inside the r1
|
|
// disk, so they saturate near r1^2/4. Here each strong spot is measured with a window that follows
|
|
// the spot instead - three of its own standard deviations, iterated - separately along the radius and
|
|
// across it, and the widths are tabulated against the distance from the beam centre. The table goes
|
|
// to the integrator through BraggIntegrationSettings; where it says a spot outgrows the r1 disk, the
|
|
// background ring is moved clear of the spot and the profile is fitted at the measured width
|
|
// (BraggStencil.h). Compact spots leave the integration exactly as it was.
|
|
//
|
|
// A spot can also be in the wrong PLACE for the disk: a crystal of slightly misaligned domains - the
|
|
// ferroelastic domains of a crystal below a phase transition, a cracked or split crystal - records
|
|
// each reflection as two or more spots around the position the averaged lattice predicts, and they
|
|
// move apart with resolution. Each of them is compact, so the widths above, measured about each spot,
|
|
// say nothing; the r1 disk holds the gap between them and the background ring lands on them. What
|
|
// does see it is where the spots sit against the prediction: once the lattice is known, every
|
|
// indexed spot is compared with the predicted position of its own reflection on the same frame, and
|
|
// the mean square of that offset is added to the width of the spot, radially and tangentially apart.
|
|
// The table then describes the reflection rather than the spot - and on a crystal whose spots sit on
|
|
// their predictions it moves the widths by the prediction error alone, a fraction of a pixel.
|
|
// =============================================================================
|
|
|
|
#include <cstdint>
|
|
#include <vector>
|
|
|
|
#include "../../common/BraggIntegrationSettings.h"
|
|
#include "../../common/Reflection.h"
|
|
#include "../../common/SpotToSave.h"
|
|
#include "BraggStencil.h"
|
|
|
|
// One spot's measured widths, and its distance from the beam centre [px].
|
|
struct FootprintSpot {
|
|
float r_px = 0.0f;
|
|
float sigma_rad = 0.0f;
|
|
float sigma_tan = 0.0f;
|
|
};
|
|
|
|
// Measure the spots at the given (sub-pixel) positions on one preprocessed frame (INT32_MIN masked,
|
|
// INT32_MAX saturated) of a flat detector. A spot whose window holds an unreadable pixel, or no signal above its
|
|
// background, is left out. Results are appended in the order of the positions.
|
|
void MeasureFootprintSpots(const int32_t *img, int width, int height, float beam_x, float beam_y,
|
|
const std::vector<float> &x, const std::vector<float> &y,
|
|
std::vector<FootprintSpot> &out);
|
|
|
|
// The pixels [x0, x0 + w) x [y0, y0 + h) of a frame, rows w apart: the whole frame, or a square cut
|
|
// out of it about one spot.
|
|
struct FootprintTile {
|
|
const int32_t *pixels = nullptr;
|
|
int x0 = 0, y0 = 0, w = 0, h = 0;
|
|
};
|
|
enum class FootprintOutcome { Measured, LeftOut, OffTile };
|
|
|
|
// One spot at (x, y) of the image, on panel `pn` (BraggPanel: its plane position, the panel's pixel axes
|
|
// and its box), reading the frame through `tile`. The window stays on the panel; OffTile: it walked off
|
|
// the tile while still on the panel, so the spot has to be measured again, from the start, on a tile
|
|
// that holds more of the frame - the answer is then the one the whole frame gives.
|
|
FootprintOutcome MeasureFootprintSpot(const FootprintTile &tile, const BraggPanel &pn, float beam_x, float beam_y,
|
|
float x, float y, FootprintSpot &spot);
|
|
|
|
// Tabulate the spots: the median widths in bins of distance from the beam centre out to r_max. A bin
|
|
// holding too few spots takes the nearest bin that has enough; with no such bin the table is empty.
|
|
SpotFootprint FootprintFromSpots(const std::vector<FootprintSpot> &spots, float r_max);
|
|
|
|
// One indexed spot's offset from the predicted position of its reflection [px], along and across the
|
|
// radius, and the prediction's distance from the beam centre [px].
|
|
struct FootprintOffset {
|
|
float r_px = 0.0f;
|
|
float off_rad = 0.0f;
|
|
float off_tan = 0.0f;
|
|
bool operator<(const FootprintOffset &o) const {
|
|
return r_px != o.r_px ? r_px < o.r_px : off_rad != o.off_rad ? off_rad < o.off_rad : off_tan < o.off_tan;
|
|
}
|
|
};
|
|
|
|
// The offsets of one frame: every spot indexed on the main lattice against the reflection of the same
|
|
// hkl predicted on that frame. Spots whose reflection is not among the predictions are left out.
|
|
void MeasureFootprintOffsets(const std::vector<SpotToSave> &spots, const std::vector<Reflection> &reflections,
|
|
float beam_x, float beam_y, std::vector<FootprintOffset> &out);
|
|
|
|
// The width table with the offsets added in quadrature: in each distance bin of `widths`, the mean
|
|
// square offset along and across the radius. A bin holding too few offsets takes the nearest bin
|
|
// that has enough; with no such bin, or no widths, the widths come back unchanged.
|
|
SpotFootprint FootprintWithOffsets(const SpotFootprint &widths, std::vector<FootprintOffset> offsets);
|
|
|
|
// Spots per distance bin a table needs before it is believed.
|
|
constexpr int FOOTPRINT_MIN_SPOTS_PER_BIN = 20;
|
|
constexpr int FOOTPRINT_BINS = 12;
|