leonarski_fandClaude Opus 5
b161da05c1
The per-image refinement stopped on a wall-clock budget (40 ms, and 20 ms for the rotation-only extra pass). Online that is exactly right - the budget is real and an image that overruns it costs the acquisition. Offline it means the same file refines to a different lattice depending on what else the machine was doing at the time, which is not a property reprocessing should have. Bound it by iteration count instead when the caller is offline. IndexAndRefine takes the workflow as a constructor argument: the receiver asks for the wall-clock bound, rugnux and the viewer get the reproducible one. 50 iterations is Ceres' own default; the per-image problem converges well inside it, so it bounds the pathological case rather than the normal one - measured on five battery crystals, every number is unchanged from the timed version. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
64 lines
2.5 KiB
C++
64 lines
2.5 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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#pragma once
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#include <optional>
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#include "../common/GoniometerAxis.h"
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#include "../common/CrystalLattice.h"
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#include "../common/DiffractionGeometry.h"
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#include "../common/SpotToSave.h"
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#include "gemmi/symmetry.hpp"
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struct XtalOptimizerData {
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DiffractionGeometry geom;
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CrystalLattice latt;
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gemmi::CrystalSystem crystal_system = gemmi::CrystalSystem::Triclinic;
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int64_t min_spots = 8;
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float min_length_A = 5.0;
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float max_length_A = 500.0;
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float min_angle_deg = 60.0f;
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float max_angle_deg = 120.0f;
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bool refine_beam_center = true;
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bool refine_distance_mm = false;
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bool refine_detector_angles = false;
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bool refine_unit_cell = true; // This refines unit cell size + angles - orientation is always refined
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bool refine_rotation_axis = false;
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bool index_ice_rings = true;
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// Weight each spot by how strong it is for its resolution, so that low-confidence spots contribute
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// without driving the fit (see SpotConfidenceWeights). Off by default: the indexers call this with a
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// spot list they have already selected, it is the per-image refinement that gets the raw list.
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bool weight_spots_by_confidence = false;
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// Stopping rule. max_iterations > 0 bounds the solver by ITERATIONS, which is reproducible;
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// otherwise it is bounded by max_time, wall-clock seconds, which is not - the same image refines
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// to a different answer on a busier machine. Online acquisition needs the wall-clock bound because
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// its budget is real; offline reprocessing wants the reproducible one.
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float max_time = 1.0;
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int max_iterations = 0;
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std::optional<GoniometerAxis> axis;
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// output
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std::optional<double> beam_corr_x;
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std::optional<double> beam_corr_y;
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// For rotation only optimizer
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std::optional<double> angle_corr;
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std::optional<Coord> angle_axis;
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};
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// num_threads sets the Ceres solver thread count for the internal least-squares refine. It defaults
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// to 1 because XtalOptimizer is usually called from many threads at once; raise it only when a caller
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// runs a small number of refinements concurrently and wants each to use several cores.
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bool XtalOptimizer(XtalOptimizerData &data, const std::vector<std::vector<SpotToSave>> &spots,
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int num_threads = 1);
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bool XtalOptimizerRotationOnly(XtalOptimizerData &data, const std::vector<SpotToSave> &spots, float tolerance);
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