75 lines
2.4 KiB
C++
75 lines
2.4 KiB
C++
// Copyright (2019-2024) Paul Scherrer Institute
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#include "IndexerWrapper.h"
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void IndexerWrapper::Setup(const UnitCell &cell) {
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#ifdef JFJOCH_USE_CUDA
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indexer.iCellM() = CrystalLattice(cell).GetEigenMatrix();
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#endif
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}
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std::vector<IndexingResult> IndexerWrapper::Run(const std::vector<Coord> &coord, float indexing_threshold, int nspots) {
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#ifdef JFJOCH_USE_CUDA
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std::vector<IndexingResult> ret;
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if (nspots > coord.size())
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nspots = coord.size();
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if (nspots <= viable_cell_min_spots)
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return ret;
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assert(nspots <= MAX_SPOT_COUNT);
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assert(coord.size() <= MAX_SPOT_COUNT);
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for (int i = 0; i < coord.size(); i++) {
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indexer.spotX(i) = coord[i].x;
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indexer.spotY(i) = coord[i].y;
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indexer.spotZ(i) = coord[i].z;
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}
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// Index
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indexer.index(1, nspots);
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fast_feedback::refine::indexer_ifssr<float>::refine(indexer.spotM().topRows(nspots),
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indexer.oCellM(),
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indexer.oScoreV(),
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cifssr);
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// Find cell most similar to the current one
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for (unsigned i=0u; i<cpers.max_output_cells; i++)
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indexer.oScore(i) += fast_feedback::refine::cell_similarity(indexer.oCell(i), indexer.iCell(0), 0.02f);
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// Get best cell
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auto id = fast_feedback::refine::best_cell(indexer.oScoreV());
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auto cell = indexer.oCell(id).colwise().reverse();
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fast_feedback::refine::make_right_handed(cell);
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using M3x = Eigen::MatrixX3<float>;
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M3x resid = indexer.spotM().topRows(coord.size()) * cell.transpose();
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const M3x miller = round(resid.array());
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resid -= miller;
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auto indexed_spots = (resid.rowwise().norm().array() < indexing_threshold);
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auto indexed_spot_count = indexed_spots.topRows(nspots).count();
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// Conditions for indexing:
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// * There must be 9 AND 20% of all spots indexed
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// * Decision is only based on spots used for indexing (not all spots)
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if ((indexed_spot_count > viable_cell_min_spots) && (indexed_spot_count > 0.20 * nspots)) {
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IndexingResult result;
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result.l = CrystalLattice(cell);
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result.indexed_spot.resize(coord.size());
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for (int i = 0; i < coord.size(); i++)
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result.indexed_spot[i] = indexed_spots(i);
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ret.emplace_back(result);
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}
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return ret;
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#else
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return {};
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#endif
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} |