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A production broker on rc.170 segfaulted again in the FilterFFTResults length sort, in a binary that does contain the rc.170 non-finite guard (verified from its disassembly: the two isfinite tests are compiled in and skip the insert). With magnitude and length guaranteed finite, the only remaining way that sort sees a NaN key is a NaN direction vector - and the one place that writes the direction grid is SearchCap. SearchCap swaps in a temporary cap grid but restored it around ExecuteFFT only. The fill can run out of memory, the upload can fail, and the .at() that reads the peak back throws on exactly the corrupted result row this search has to survive - any of those left the cap grid installed on an indexer the pool hands the next image. If the axis was ever not a direction, axis.Normalize() is NaN and the leaked grid is 16384 NaN directions, which is that crash on every image afterwards. The restore now covers the whole body, and an axis that is not finite and non-zero is refused instead of normalized into NaN. The peak is also tested against the minimum length before the .at() rather than after, so an unusable peak with a corrupted index no longer throws at all. DirectionsChanged uploaded the grid with three unchecked cudaMemcpy calls, and the spot upload in ExecuteFFT had three more: a silently failed upload leaves the device holding the previous grid, so the directions the host reads the results against are not the ones the kernel used. Checked like the rest of the file. Tests: [Indexing] (9 cases, 115 assertions) and RotationIndexer pass. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
555 lines
26 KiB
C++
555 lines
26 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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#include <algorithm>
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#include <cmath>
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#include <numeric>
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#include "../../common/JFJochMath.h"
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#include "FFTIndexer.h"
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#include <Eigen/Eigen>
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#include "PostIndexingRefinement.h"
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// Following Steller, Bolotovsky & Rossmann (1997) J. Appl. Cryst. 30, 1036-1040
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FFTIndexer::FFTIndexer(const IndexingSettings &settings)
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: max_length_A(settings.GetFFT_MaxUnitCell_A()),
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min_length_A(settings.GetFFT_MinUnitCell_A()),
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min_angle_deg(settings.GetFFT_MinAngle_deg()),
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max_angle_deg(settings.GetFFT_MaxAngle_deg()),
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nDirections(settings.GetFFT_NumVectors()),
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refine_threads(static_cast<unsigned>(settings.GetRefineThreads())),
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result_fft(nDirections) {
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// Reciprocal-magnitude histogram in one_over_d = 1/d units (the internal convention -
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// the spot coordinates and histogram_spacing are 1/d too; the resolution limit converts
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// as 1/HighRes). NB in this code Q always means the powder 2*pi/d, so 1/d is named
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// one_over_d, never q. The histogram covers the data range [0, one_over_d_max] and is
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// zero-padded by OVERSAMPLING for sub-bin peak localisation (finer cell lengths than the
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// raw bin width gives). len_coeff (= 2*max_length/histogram_size) cancels the factor, so
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// recovered lengths are independent of it. The padding factor is 2*pi: a historical value
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// from when the extent was mistakenly written as 2*pi/d (the Q convention); it is kept
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// because the exact amount sets which marginal frames index - rounding it to a nearby
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// integer shifts the indexing rate ~0.5-1% (measured on the test datasets).
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const float oversampling = 2.0f * static_cast<float>(PI);
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const float one_over_d_max = 1.0f / settings.GetFFT_HighResolution_A();
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histogram_spacing = 1.0f / (2.0f * max_length_A);
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histogram_size = std::ceil(oversampling * one_over_d_max / histogram_spacing);
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input_size = histogram_size * nDirections;
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output_size = (histogram_size / 2 + 1) * nDirections;
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if (max_length_A <= settings.GetFFT_HighResolution_A())
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throw std::invalid_argument("Largest unit cell cannot be smaller than resolution");
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if (nDirections <= 1)
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throw std::invalid_argument("FFTWIndexer: number of directions must be > 1");
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if (!(max_length_A > 0.f))
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throw std::invalid_argument("FFTWIndexer: max_length_A must be > 0");
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if (!(settings.GetFFT_HighResolution_A() > 0.f))
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throw std::invalid_argument("FFTWIndexer: high resolution must be > 0");
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if (histogram_size < 1)
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throw std::invalid_argument("FFTWIndexer: histogram_size must be >= 1");
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if (histogram_size > 1000000)
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throw std::invalid_argument("FFTWIndexer: histogram_size too large");
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SetupDirectionVectors();
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}
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void FFTIndexer::SetupDirectionVectors() {
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direction_vectors.reserve(static_cast<size_t>(nDirections));
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const double phi = (1.0 + std::sqrt(5.0)) / 2.0; // Golden ratio
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const double golden_angle = 2.0 * PI / phi;
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for (int i = 0; i < nDirections; i++) {
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// Half-sphere distribution (z in [0,1])
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double z = static_cast<double>(i) / static_cast<double>(nDirections - 1);
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double theta = golden_angle * static_cast<double>(i);
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double radius = std::sqrt(std::max(0.0, 1.0 - z * z));
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double x = radius * std::cos(theta);
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double y = radius * std::sin(theta);
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// Add unit vector to the list
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direction_vectors.emplace_back(static_cast<float>(x),
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static_cast<float>(y),
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static_cast<float>(z));
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}
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}
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void FFTIndexer::SetupUnitCell(const std::optional<UnitCell> &cell) {
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reference_unit_cell = cell;
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}
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void Sort(Coord &A, Coord &B, Coord &C) {
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// A is the smallest, C is the largest
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if (A.Length() > B.Length())
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std::swap(A, B);
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if (B.Length() > C.Length())
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std::swap(B, C);
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if (A.Length() > B.Length())
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std::swap(A, B);
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}
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std::vector<CrystalLattice> FFTIndexer::ReduceResults(const std::vector<Coord> &results, bool widen) const {
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if (results.size() < 3)
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return {};
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std::vector<CrystalLattice> candidates;
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if (!widen) {
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// Standard: combine only the shortest few filtered vectors (original behaviour, unchanged).
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for (int i = 0; i < 3; i++) {
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for (int j = 0; j < 3; j++) {
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for (int k = 0; k < 3; k++) {
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if (i + j + k + 2 >= results.size())
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break;
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Coord A = results[i];
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Coord B = results[(i + j + 1)];
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Coord C = results[(i + j + 1) + k + 1];
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// sort vectors by length for reduction
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Sort(A,B,C);
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CrystalLattice raw(A, B, C);
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CrystalLattice reduced = raw.NiggliReduce(); // Reduce cell
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const auto uc = reduced.GetUnitCell();
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if (uc.a < min_length_A || uc.b < min_length_A || uc.c < min_length_A)
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continue;
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float alpha = uc.alpha, beta = uc.beta, gamma = uc.gamma;
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if (alpha < min_angle_deg || alpha > max_angle_deg ||
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beta < min_angle_deg || beta > max_angle_deg ||
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gamma < min_angle_deg || gamma > max_angle_deg)
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continue;
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// Three coplanar rows are invisible to the two tests above: they give perfectly
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// ordinary lengths and angles - 30 to 150 deg admits any flat combination - and
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// only the volume betrays them. Such a cell has no reciprocal basis at all
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// (1/V -> infinity), so it cannot be refined, only crashed into.
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if (reduced.VolumeFraction() < MIN_BASIS_VOLUME_FRACTION)
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continue;
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candidates.emplace_back(std::move(reduced));
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}
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}
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}
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return candidates;
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}
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// Fallback: anchor the two short axes (first 12) but let the third reach any longer axis, so a
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// large/elongated cell whose long axis sits beyond the standard window is built. Dedup because
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// most triples of one lattice Niggli-reduce to the same cell (keeps the refine set small).
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const size_t n = std::min<size_t>(results.size(), 64);
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const size_t n_short = std::min<size_t>(n, 12);
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std::vector<UnitCell> candidate_cells; // parallel to `candidates`, see the dedup scan below
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for (size_t i = 0; i < n_short; i++) {
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for (size_t j = i + 1; j < n_short; j++) {
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for (size_t k = j + 1; k < n; k++) {
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Coord A = results[i], B = results[j], C = results[k];
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Sort(A, B, C);
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CrystalLattice reduced = CrystalLattice(A, B, C).NiggliReduce();
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const auto uc = reduced.GetUnitCell();
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if (uc.a < min_length_A || uc.b < min_length_A || uc.c < min_length_A)
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continue;
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if (uc.alpha < min_angle_deg || uc.alpha > max_angle_deg ||
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uc.beta < min_angle_deg || uc.beta > max_angle_deg ||
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uc.gamma < min_angle_deg || uc.gamma > max_angle_deg)
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continue;
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if (reduced.VolumeFraction() < MIN_BASIS_VOLUME_FRACTION)
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continue;
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bool duplicate = false;
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for (const auto &c : candidate_cells)
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if (c.is_close(uc, 0.02f, 1.0f)) { duplicate = true; break; }
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if (!duplicate) {
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// Keep each accepted candidate's cell rather than re-deriving it on the next
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// triple: GetUnitCell costs three acos, and this scan runs over every candidate
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// accepted so far, for every triple.
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candidate_cells.push_back(uc);
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candidates.emplace_back(std::move(reduced));
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}
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}
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}
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}
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return candidates;
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}
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std::vector<Coord> FFTIndexer::FilterFFTResults(size_t max_vectors,
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std::vector<float> *magnitudes) const {
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std::multimap<float, FFTResult> fft_result_map;
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// No legitimate row is non-finite (lengths are bin*coeff or -1, magnitudes guarded
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// prominences), but a corrupted result buffer would put NaN into the length sort below,
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// and std::sort with a NaN key walks out of bounds. Drop such rows instead.
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for (int i = 0; i < direction_vectors.size(); i++) {
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if (!std::isfinite(result_fft[i].magnitude) || !std::isfinite(result_fft[i].length))
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continue;
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fft_result_map.insert(std::make_pair(result_fft[i].magnitude, result_fft[i]));
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}
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std::vector<FFTResult> fft_result_filtered;
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int count = 0;
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// `it` outlives the loop: the extra scan at the end of the function carries on from the
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// first direction the budget did not reach.
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auto it = fft_result_map.rbegin();
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for (; it != fft_result_map.rend() && count < max_vectors; ++it, ++count) {
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fft_result_filtered.emplace_back(it->second);
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}
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std::vector<Coord> ret;
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// Remove vectors less than 5 deg apart, as most likely these are colinear
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const float COS_5_DEG = std::cos(5.0f * PI / 180.0f);
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// Minimum relative amplitude to accept a shorter vector (fundamental)
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// over a longer one (harmonic).
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// 0.25 means the fundamental frequency must have at least 25% of the
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// intensity of the harmonic. If less, the odd-indexed spots are likely
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// systematic absences or noise, and the longer vector is the true cell.
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constexpr float MIN_FUNDAMENTAL_PEAK_RATIO = 0.25f;
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std::vector<bool> ignore(fft_result_filtered.size(), false);
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for (int i = 0; i < fft_result_filtered.size(); i++) {
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if (ignore[i])
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continue;
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Coord dir_i = direction_vectors.at(fft_result_filtered[i].direction);
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float len_i = fft_result_filtered[i].length;
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int best_idx = i; // Index of the vector we currently plan to keep
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for (int j = i + 1; j < fft_result_filtered.size(); j++) {
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if (ignore[j]) continue;
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Coord dir_j = direction_vectors.at(fft_result_filtered[j].direction);
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// If vectors are colinear (angle < 5 deg)
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if (std::fabs(dir_i * dir_j) > COS_5_DEG) {
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ignore[j] = true;
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// CHECK: Is the new candidate (j) shorter than current best (best_idx)?
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// We prefer shorter vectors (fundamental periodicity) over longer ones (harmonics)
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// BUT only if the shorter vector has "enough" amplitude to be real.
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if (fft_result_filtered[j].length < len_i * 0.9f) {
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// Compare against 'i' (the strongest in the cluster) to define the noise floor.
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// Using 'best_idx' could allow stepping down into noise if we already swapped to a weak peak.
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float magnitude_ratio = fft_result_filtered[j].magnitude / fft_result_filtered[i].magnitude;
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// Heuristic: If the shorter vector has at least 25% of the amplitude of the
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// stronger (longer) vector, assume the shorter one is the true unit cell.
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// If it's less than 25%, the shorter peak is likely noise/aliasing,
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// and the longer vector is the true primitive cell.
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if (magnitude_ratio > MIN_FUNDAMENTAL_PEAK_RATIO) {
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dir_i = dir_j;
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len_i = fft_result_filtered[j].length;
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best_idx = j;
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}
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}
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}
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}
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Coord best_dir = direction_vectors.at(fft_result_filtered[best_idx].direction);
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ret.push_back(best_dir * fft_result_filtered[best_idx].length);
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if (magnitudes)
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magnitudes->push_back(fft_result_filtered[best_idx].magnitude);
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}
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// Sort filtered vectors by magnitude
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if (magnitudes) {
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std::vector<size_t> order(ret.size());
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std::iota(order.begin(), order.end(), 0);
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std::sort(order.begin(), order.end(), [&](size_t a, size_t b) {
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return ret[a].Length() < ret[b].Length();
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});
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std::vector<Coord> sorted_ret;
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std::vector<float> sorted_mag;
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sorted_ret.reserve(order.size());
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sorted_mag.reserve(order.size());
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for (const auto i : order) {
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sorted_ret.push_back(ret[i]);
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sorted_mag.push_back((*magnitudes)[i]);
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}
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ret = std::move(sorted_ret);
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*magnitudes = std::move(sorted_mag);
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} else {
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std::sort(ret.begin(), ret.end(), [](const Coord &A, const Coord &B) {
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return A.Length() < B.Length();
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});
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}
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// max_vectors counts RAW search directions, but one lattice row is sampled by many neighbouring
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// directions of the 16k half-sphere, so nearly all the strongest entries belong to the same two or
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// three rows: 30 raw peaks prune down to only four or five distinct directions in practice, and
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// those are the strongest - hence the shortest, densest - rows. When a crystal's densest rows share
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// one plane, every direction that survives is coplanar, every triple ReduceResults forms from them
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// is degenerate, and the indexer returns no cell at all. Keep walking the same magnitude order for
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// a few more directions that are 5 deg clear of everything kept - the weak long axis that closes
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// such a cell sits well past where the budget stops. They are appended AFTER the sort, so the
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// entries above hold their positions and ReduceResults still forms every triple it formed before;
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// the shortlist only gains candidates at its end. Four, because the standard reduction combines
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// results[0..8] and a five-vector shortlist leaves most of that window unusable.
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constexpr int EXTRA_DISTINCT_DIRECTIONS = 4;
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for (int extra = 0; it != fft_result_map.rend() && extra < EXTRA_DISTINCT_DIRECTIONS; ++it) {
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Coord dir = direction_vectors.at(it->second.direction);
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bool distinct = true;
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for (const auto &v: ret) {
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if (std::fabs(dir * v.Normalize()) > COS_5_DEG) {
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distinct = false;
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break;
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}
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}
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if (distinct) {
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ret.push_back(dir * it->second.length);
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if (magnitudes)
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magnitudes->push_back(it->second.magnitude);
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extra++;
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}
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}
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return ret;
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}
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float FFTIndexer::IndexedFraction(const CrystalLattice &latt,
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const std::vector<Coord> &coord, size_t nspots) const {
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if (nspots == 0)
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return 0.0f;
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const Coord a = latt.Vec0(), b = latt.Vec1(), c = latt.Vec2();
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const float tol_sq = indexing_tolerance * indexing_tolerance;
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size_t indexed = 0;
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for (size_t i = 0; i < nspots; i++) {
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const Coord &s = coord[i];
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const float hf = a * s, kf = b * s, lf = c * s; // Coord operator* = dot product = Miller index
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// std::rint, not std::round: rounding half away from zero has to be a libm call, half to even is
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// inlined. Only the squared residual is used, and the rules can differ only at an exact .5, where
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// either leaves |frac| = 0.5 - so the indexed count is the same either way.
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const float dh = hf - std::rint(hf);
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const float dk = kf - std::rint(kf);
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const float dl = lf - std::rint(lf);
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if (dh * dh + dk * dk + dl * dl < tol_sq)
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++indexed;
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}
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return static_cast<float>(indexed) / static_cast<float>(nspots);
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}
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std::vector<CrystalLattice> FFTIndexer::ReduceAndRefine(const std::vector<Coord> &coord, size_t nspots,
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const std::vector<Coord> &filtered, bool widen) {
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const auto r = ReduceResults(filtered, widen);
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Eigen::MatrixX3<float> oCell(r.size() * 3u, 3u);
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Eigen::VectorX<float> scores(r.size());
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for (int i = 0; i < r.size(); i++) {
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oCell(i * 3u, 0u) = r[i].Vec0().x;
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oCell(i * 3u, 1u) = r[i].Vec0().y;
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oCell(i * 3u, 2u) = r[i].Vec0().z;
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oCell(i * 3u + 1, 0u) = r[i].Vec1().x;
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oCell(i * 3u + 1, 1u) = r[i].Vec1().y;
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oCell(i * 3u + 1, 2u) = r[i].Vec1().z;
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oCell(i * 3u + 2, 0u) = r[i].Vec2().x;
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oCell(i * 3u + 2, 1u) = r[i].Vec2().y;
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oCell(i * 3u + 2, 2u) = r[i].Vec2().z;
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// Bootstrap score
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scores(i) = 0.2;
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}
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RefineParameters parameters{
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.viable_cell_min_spots = viable_cell_min_spots,
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.dist_tolerance_vs_reference = dist_tolerance_vs_reference,
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|
.reference_unit_cell = reference_unit_cell,
|
|
.min_length_A = min_length_A,
|
|
.max_length_A = max_length_A,
|
|
.min_angle_deg = min_angle_deg,
|
|
.max_angle_deg = max_angle_deg,
|
|
.indexing_tolerance = indexing_tolerance,
|
|
.refine_threads = refine_threads
|
|
};
|
|
|
|
return Refine(coord, nspots, oCell, scores, parameters);
|
|
}
|
|
|
|
// Vector perpendicular to a shortlist that lies in a single plane. Three vectors of one plane can
|
|
// never be reduced to a cell - every triple ReduceResults forms from them is degenerate - so a
|
|
// shortlist like that means the row that closes the cell was not among the search directions at all.
|
|
// The scatter matrix's smallest eigenvector is that plane's normal, and its eigenvalue ratio says how
|
|
// flat the set is: lambda_min/lambda_max = 2 <sin^2(out-of-plane angle)>. The threshold below is a
|
|
// 3.5 deg rms out-of-plane spread, which sits in a wide empty gap - measured over the accumulated
|
|
// clouds of ten rotation first passes, a degenerate shortlist scores 2e-5 to 3e-4 (0.2-0.8 deg) and
|
|
// every non-degenerate one 0.026 or more (7.7 deg and up).
|
|
std::optional<Coord> FFTIndexer::DegeneratePlaneNormal(const std::vector<Coord> &filtered) const {
|
|
// Below five rows the test says nothing: three directions drawn at random pass it 23% of the time
|
|
// and four 4.2%, against 0.7% at five and under 0.01% at eight (measured, 20000 draws each). A net
|
|
// that really is planar contributes far more rows than five - the crystal here gives sixteen.
|
|
if (filtered.size() < 5)
|
|
return {};
|
|
|
|
Eigen::Matrix3f scatter = Eigen::Matrix3f::Zero();
|
|
for (const auto &v : filtered) {
|
|
const Coord n = v.Normalize();
|
|
const Eigen::Vector3f e(n.x, n.y, n.z);
|
|
scatter += e * e.transpose();
|
|
}
|
|
|
|
Eigen::SelfAdjointEigenSolver<Eigen::Matrix3f> es(scatter);
|
|
if (es.info() != Eigen::Success)
|
|
return {};
|
|
|
|
constexpr float MAX_OUT_OF_PLANE = 0.0076f; // 2*<sin^2 eps> at eps_rms = 3.5 deg
|
|
if (es.eigenvalues()(0) > MAX_OUT_OF_PLANE * es.eigenvalues()(2))
|
|
return {};
|
|
|
|
const auto v = es.eigenvectors().col(0);
|
|
return Coord(v(0), v(1), v(2));
|
|
}
|
|
|
|
// One more transform, with every search direction inside a cap about `axis`. The peak of a length-L
|
|
// row stays coherent only within roughly 10.7/(L * sigma_perp) degrees of its own direction (sigma_perp
|
|
// = the spread of the accumulated cloud across that direction), which for a long axis is finer than the
|
|
// ~0.43 deg the half-sphere grid leaves between a direction and its nearest node. Spending the same
|
|
// number of directions on a 3 deg cap samples it to ~0.016 deg instead, so the row is found where the
|
|
// global pass could only miss it. The count is unchanged, so the transform and its plan are untouched
|
|
// and this costs exactly one extra pass.
|
|
std::optional<Coord> FFTIndexer::SearchCap(const std::vector<Coord> &coord, size_t nspots,
|
|
const Coord &axis, float half_angle_deg) {
|
|
// An axis that is not a direction normalizes to NaN, and a grid of NaN directions is not a worse
|
|
// answer but a crash: every row it produces is a NaN length, and a NaN key makes the sort in
|
|
// FilterFFTResults walk off its index array. There is nothing to search about such an axis.
|
|
const float axis_length = axis.Length();
|
|
if (!std::isfinite(axis_length) || (axis_length <= 0.0f))
|
|
return {};
|
|
|
|
const Coord u = axis.Normalize();
|
|
Coord seed = std::fabs(u.x) < 0.9f ? Coord(1.0f, 0.0f, 0.0f) : Coord(0.0f, 1.0f, 0.0f);
|
|
const Coord e1 = (u % seed).Normalize();
|
|
const Coord e2 = u % e1;
|
|
|
|
const double cos_half = std::cos(half_angle_deg * PI / 180.0);
|
|
const double golden_angle = 2.0 * PI / ((1.0 + std::sqrt(5.0)) / 2.0);
|
|
|
|
std::vector<Coord> saved;
|
|
saved.swap(direction_vectors);
|
|
|
|
// The search borrows a member the object keeps using afterwards, and an indexer outlives a failed
|
|
// transform - the broker's pool logs the error and hands the same indexer the next image - so the
|
|
// grid has to go back however this function leaves. Everything between the swap and the restore is
|
|
// inside the try for that reason: the fill can run out of memory, the upload can fail, and the
|
|
// .at() below throws on exactly the corrupted result row this search has to survive. Leaving the
|
|
// cap grid installed poisons every later image on that indexer.
|
|
std::optional<Coord> found;
|
|
try {
|
|
direction_vectors.reserve(saved.size());
|
|
for (size_t i = 0; i < saved.size(); i++) {
|
|
// Same spiral as SetupDirectionVectors, with z restricted to the cap instead of the half-sphere.
|
|
const double z = 1.0 - (1.0 - cos_half) * static_cast<double>(i) / static_cast<double>(saved.size() - 1);
|
|
const double r = std::sqrt(std::max(0.0, 1.0 - z * z));
|
|
const double theta = golden_angle * static_cast<double>(i);
|
|
direction_vectors.emplace_back(u * static_cast<float>(z)
|
|
+ e1 * static_cast<float>(r * std::cos(theta))
|
|
+ e2 * static_cast<float>(r * std::sin(theta)));
|
|
}
|
|
DirectionsChanged();
|
|
|
|
ExecuteFFT(coord, nspots);
|
|
|
|
int best = 0;
|
|
for (int i = 1; i < nDirections; i++)
|
|
if (result_fft[i].magnitude > result_fft[best].magnitude)
|
|
best = i;
|
|
const FFTResult peak = result_fft[best];
|
|
if (peak.length >= min_length_A)
|
|
found = direction_vectors.at(peak.direction) * peak.length;
|
|
} catch (...) {
|
|
direction_vectors.swap(saved);
|
|
DirectionsChanged();
|
|
throw;
|
|
}
|
|
|
|
direction_vectors.swap(saved);
|
|
DirectionsChanged();
|
|
|
|
return found;
|
|
}
|
|
|
|
std::optional<SpindleSeverity> FFTIndexer::RunSeverityOnly(const std::vector<Coord> &coord) {
|
|
if (!spindle_axis || spindle_theta_max_deg <= 0 || coord.size() < SPINDLE_MIN_SPOTS)
|
|
return {};
|
|
const size_t nspots = std::min(coord.size(), static_cast<size_t>(FFT_MAX_SPOTS));
|
|
ExecuteFFT(coord, nspots);
|
|
std::vector<float> magnitudes;
|
|
const auto shortlist = FilterFFTResults(30, &magnitudes);
|
|
return SpindleBlindFraction(shortlist, magnitudes, *spindle_axis, spindle_theta_max_deg);
|
|
}
|
|
|
|
std::vector<CrystalLattice> FFTIndexer::RunInternal(const std::vector<Coord> &coord, size_t nspots) {
|
|
if (nspots > coord.size())
|
|
nspots = coord.size();
|
|
|
|
if (nspots < viable_cell_min_spots)
|
|
return {};
|
|
|
|
assert(nspots <= FFT_MAX_SPOTS);
|
|
assert(coord.size() <= FFT_MAX_SPOTS);
|
|
|
|
ExecuteFFT(coord, nspots);
|
|
|
|
// Standard reduction: 30 strongest peaks, shortest-vector triples. Unchanged for the common case.
|
|
std::vector<float> magnitudes;
|
|
const auto shortlist = FilterFFTResults(30, &magnitudes);
|
|
|
|
// Free ride on that shortlist: how much of a single sweep's blind cone this orientation makes
|
|
// unrecoverable. Needs the spindle and the cone width, both already computed in Setup; costs one
|
|
// pass over 30-odd rows. The cone is the GEOMETRIC one (see spindle_theta_max_deg in Indexer.h),
|
|
// not the still's own spot resolution, which on a weak attenuated frame understates the sweep's
|
|
// real loss.
|
|
// The floor was calibrated on a pass over a frame's WHOLE spot list, but nspots here is whatever
|
|
// the caller fed this call - IndexAndRefine escalates 30 -> 80 -> all and usually stops at 30,
|
|
// so on a frame that indexes cleanly nothing is computed here; the caller then asks for the
|
|
// severity with a RunSeverityOnly pass over the full list instead of leaving it absent.
|
|
spindle_severity = {};
|
|
if (spindle_axis && spindle_theta_max_deg > 0 && nspots >= SPINDLE_MIN_SPOTS)
|
|
spindle_severity = SpindleBlindFraction(shortlist, magnitudes, *spindle_axis,
|
|
spindle_theta_max_deg);
|
|
|
|
auto lattices = ReduceAndRefine(coord, nspots, shortlist, false);
|
|
|
|
// If the best cell indexes few of the (un-refined) accumulated spots, the true cell may be large/
|
|
// elongated with a long axis beyond the standard triple window (a superstructure, or a satellite-
|
|
// bearing modulated crystal). OFFER widened alternatives too - the raw fraction here is not a
|
|
// reliable enough discriminator to replace, so the caller refines each candidate and picks the one
|
|
// that indexes best after geometry refinement. A well-indexing compact crystal keeps only its
|
|
// standard candidates (the widened pass never runs).
|
|
const float frac = lattices.empty() ? 0.0f : IndexedFraction(lattices.front(), coord, nspots);
|
|
if (frac < 0.5f) {
|
|
auto filtered = FilterFFTResults(60);
|
|
// A shortlist confined to one plane cannot close a cell whatever is done with it, and the row
|
|
// that would close it is the one perpendicular to that plane. Look for it there, at an angular
|
|
// resolution the global grid does not have.
|
|
if (const auto normal = DegeneratePlaneNormal(filtered))
|
|
if (const auto v = SearchCap(coord, nspots, *normal, 3.0f))
|
|
filtered.push_back(*v);
|
|
|
|
for (auto &w : ReduceAndRefine(coord, nspots, filtered, true)) {
|
|
bool duplicate = false;
|
|
for (const auto &l : lattices)
|
|
if (l.GetUnitCell().is_close(w.GetUnitCell(), 0.02f, 1.0f)) { duplicate = true; break; }
|
|
if (!duplicate)
|
|
lattices.push_back(std::move(w));
|
|
}
|
|
}
|
|
|
|
return lattices;
|
|
} |