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* Rugnux: Performance improvements on GPU and CPU (more of the pre-scan and of scaling on the GPU, faster CPU spot finding and crystal refinement), with unchanged results. * Rugnux: More robust processing - patches of persistently hot pixels are masked, an inconsistent merge triggers a retry at the measured beam centre, and builds targeting different CPU levels give the same results. * Rugnux: Improved scaling and merging - reflections with an overloaded pixel are dropped, as in XDS, sparse rotation sweeps are scaled more reliably, and French-Wilson amplitudes use an anisotropic Wilson prior. * Rugnux: Improved space-group determination - glide planes in groups without a centre of symmetry, screw axes from short or weak axial rows kept when a higher group is adopted, and more reliable decisions on twinned and pseudo-symmetric crystals. * Rugnux: Improved small-molecule processing - spots that grow wider than the integration disk and split spots are integrated over their measured footprint, sparse lattices are integrated on every frame, and the `.hkl` file holds unmerged scaled reflections (SHELX HKLF 4). * Rugnux: Reads Rigaku d*TREK SMV images (Saturn CCD), including detector 2theta and encoded pixel overflows; home-source (rotating-anode) datasets were added to the validation battery. * jfjoch_viewer: Fixed processing failing at the end with "Wrong JPEG library version" on Linux; the merge window shows the space group with proper subscripts and a checklist of crystal pathologies. Reviewed-on: #84 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
83 lines
4.9 KiB
C++
83 lines
4.9 KiB
C++
// SPDX-FileCopyrightText: 2026 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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#include <utility>
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#include <vector>
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#include "BeamCenterFFT.h"
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#include "../../common/DiffractionExperiment.h"
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#include "../../common/PixelMask.h"
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struct BeamCenterEstimate {
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float beam_x_pxl = 0.0f;
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float beam_y_pxl = 0.0f;
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float sigma_pxl = 0.0f; // 1 sigma on the fitted shift, the larger of the two axes
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};
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// Beam centre from the isotropy of the scattered background, before anything is indexed.
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//
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// The solvent and air scatter is isotropic in 2-theta about the beam, so a centre that is off
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// shifts each azimuthal sector's radial profile by a different amount. Sector k's profile is
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// m_k * g(2theta + d_k), with the shift d_k = Jx_k*dx + Jy_k*dy and m_k an amplitude that
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// absorbs anything multiplicative and azimuthal - a holder arm, a cryostream shadow, a
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// flat-field gradient. Fitting the amplitude alongside the shift is what makes this usable:
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// a 50% shadow over one sextant otherwise reads as several tens of pixels of centre error.
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//
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// The leverage comes from the CURVATURE of the radial profile - the water ring - because for a
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// pure exponential decay g' is proportional to g and shift and amplitude are indistinguishable.
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// The sigma measures that leverage, so it grows as the curvature weakens, and the caller's gate on
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// it is what keeps an ill-determined centre out. It is a precision and not an accuracy: on a
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// background with NO curvature at all there is nothing to separate the two parameters, the fit
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// follows the noise in g' instead, and it does so confidently.
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//
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// `mean` is a per-pixel projection over a few tens of frames, NAN where no frame contributed.
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// nthreads = 0 asks for all hardware threads. The pixels are split into a fixed number of row
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// blocks whatever that count is, so the answer does not depend on it.
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//
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// `start` is where the walk begins; the centre in the file when it is not given. The walk advances
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// by a bounded distance per iteration, so where it starts decides how much of its budget is spent
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// travelling and - on a surface with more than one basin - which fixed point it can reach at all.
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//
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// With a GPU the passes over the pixels run on it (BeamCenterBackgroundGPU); allow_device = false
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// keeps them on the host, which is what the parity test compares against.
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std::optional<BeamCenterEstimate>
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FindBeamCenterFromBackground(const DiffractionExperiment &experiment, const PixelMask &mask,
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const std::vector<float> &mean, size_t nthreads = 0,
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std::optional<std::pair<float, float>> start = {},
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bool allow_device = true);
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// The precision of a centre that is the FFT capture alone, with no walk behind it. The capture is
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// a half-pixel grid position read off a surface, measured over 75 rotation datasets at a median
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// 3.2 px and a 90th percentile of 11 px from the truth, so this is what it knows the centre to -
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// a capture precision and not a fit precision. It is deliberately far above the ceiling the
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// callers adopt a centre on: a capture is evidence about where the beam is, not a measurement of
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// where it is.
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constexpr float BEAM_CENTER_CAPTURE_SIGMA_PXL = 5.0f;
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// The beam centre from the background, captured globally and then refined locally.
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//
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// The walk in FindBeamCenterFromBackground is a good local refiner and a poor searcher: it moves
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// one or two pixels per iteration, it is seeded at the centre in the file, and on a background
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// whose isotropy is broken it has a second basin to fall into. The FFT score is the opposite -
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// it evaluates EVERY candidate centre on the detector in one transform set, at a cost that does
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// not depend on how wrong the file is, but it returns a half-pixel grid position and no sigma.
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// Composing them takes the reach from one and the precision from the other: the capture chooses
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// the basin, the walk finishes inside it and reports what it knows the answer to.
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//
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// The shadow of the beam stop is blanked out of the image the capture scores. A one-sided opaque
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// region imposes a centrosymmetry of its own that can beat the background's - measured, an umbra
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// over 9.6 % of the detector put the capture 48 px out, and masking it put it back to 1.1 px,
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// while a random mask of the same area changed nothing.
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//
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// Where the walk declines at the capture the walk is asked again from the centre in the file, and
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// only where neither start gives it something to fit does the capture stand alone, at
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// BEAM_CENTER_CAPTURE_SIGMA_PXL - which is what lets a caller that only needs a hypothesis to test
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// still get one. Returns nothing only where the capture has no candidate either.
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std::optional<BeamCenterEstimate>
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FindBeamCenter(const DiffractionExperiment &experiment, const PixelMask &mask,
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const std::vector<float> &mean, size_t nthreads = 0,
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BeamCenterFFTResult *capture = nullptr);
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