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* Rugnux: Processes serial crystallography data from XFELs - SACLA (MPCCD), PAL-XFEL and European XFEL (CXI), LCLS (XTC) and SwissFEL Alvra (JUNGFRAU with a CrystFEL module geometry) - with several files or Jungfraujoch master files merged in one run (`rugnux *_master.h5`). * Rugnux: Stills processing takes a known unit cell and space group as a starting point, finds the beam centre (and, with a cell, the detector distance) from the images, detects the saturation level in other facilities' files and refines the placement of individual detector panels. * Rugnux: The stills report gives R_split and CC1/2 from frame half-sets, comparable with CrystFEL. * jfjoch_viewer: Opens the same XFEL file formats. * Validation: A stills battery checks Rugnux against deposited structures from SACLA, PAL-XFEL, LCLS, European XFEL and SwissFEL. * Rugnux: More reliable convergence of rotation scaling, and live molecular replacement starts as soon as the model is uploaded. * jfjoch_broker: Initialize clears the previous dataset's bearer tokens, image buffer and live Rugnux status, and a slow CUDA JIT cache is reported at start. Reviewed-on: #88 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
47 lines
2.0 KiB
C++
47 lines
2.0 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 <cstdint>
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#include <deque>
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#include <vector>
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#include <Eigen/Dense>
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// Acceleration of a fixed-point iteration x -> F(x) that converges linearly. Each round hands in the
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// state x it started from and F(x), where one plain round took it; the residual r = F(x) - x is what
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// the plain iteration would step. The state the next round starts from is F(x) corrected by the
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// combination of the last few rounds' steps that best cancels r, so the slow directions the plain
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// iteration creeps along - a handful of them, whose contraction is close to one - are taken in a few
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// rounds. Where r = 0 the correction is 0: the fixed point is the plain iteration's.
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//
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// Each component carries a weight in the norm r is measured in; a component of weight 0 takes F(x)
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// unchanged and is not part of the fit. The history is dropped, and the round is a plain one, when
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// the set of components of non-zero weight changed, since the differences of the history are then
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// differences of different things.
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//
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// Acceleration is for a map that contracts. A residual that grows from one round to the next says the
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// iteration is not on its way to a fixed point here - it walks, or the map itself moved - and
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// extrapolating from its history takes it further along the walk. From that round on every round is
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// a plain one.
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class AndersonMixing {
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public:
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explicit AndersonMixing(int depth) : depth(depth) {}
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std::vector<double> Next(const std::vector<double> &x, const std::vector<double> &fx,
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const std::vector<double> &w);
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int Restarts() const { return restarts; }
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bool Stopped() const { return stopped; }
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private:
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int depth;
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int restarts = 0;
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bool stopped = false;
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std::deque<Eigen::VectorXd> dx, dr; // x and r differences of consecutive rounds, newest last
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Eigen::VectorXd x_last, r_last;
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std::vector<uint8_t> support_last;
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double r_norm_last = 0.0;
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};
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