leonarski_fandClaude Opus 4.8
b1cd49c6b5
The first pass of two-pass rotation indexing was the slow "getting there" phase. Profiling RunIndexing showed the cost is the serial Ceres candidate refinement (up to 4 FFT candidate cells x 2 XtalOptimizer solves each), not spot finding or the cuFFT kernel. - XtalOptimizer: add a num_threads arg (default 1) so a caller running a few refinements concurrently can give each several cores. - RotationIndexer::RunIndexing: seed the candidates serially, run their up-to-8 XtalOptimizer solves concurrently (4 Ceres threads each), select serially in candidate order (identical result). ~10-13x on the candidate loop. - Rugnux: feed both first-pass schemes (spread + wedge) serially, then run their RunIndexing() passes in parallel - overlapping one scheme's cuFFT with the other's Ceres. Size the FFT indexer pool to 2 for the rotation path (it fires only twice) instead of the default 4, avoiding wasted cuFFT-plan init. First-pass wall 2.1-6.5x faster across a 12-crystal battery; whole lysoC run 17.7->10.5s. All 12 crystals bit-identical (scheme, validation count, space group). Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
54 lines
1.7 KiB
C++
54 lines
1.7 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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float max_time = 1.0;
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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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