leonarski_f
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This is an UNSTABLE release. The release has significant modifications for data processing - in case of troubles go back to 1.0.0-rc.144. * jfjoch_broker: Improve azimuthal integration (add <I^2> calculation) * jfjoch_broker: Fixes around indexing, aiming to handle multi-lattice crystals (work in progress, it is not fully integrated) * jfjoch_writer: Save mean(I), stddev(I), and count(I) for each azimuthal bin Reviewed-on: #58
43 lines
1.0 KiB
C++
43 lines
1.0 KiB
C++
// SPDX-FileCopyrightText: 2024 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 <algorithm>
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#include <string>
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#include <vector>
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#include <unordered_map>
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#include <cstdint>
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#include "../common/CrystalLattice.h"
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struct CcHalfByResolutionResult {
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std::vector<double> cc;
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std::vector<int32_t> pairs;
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std::vector<float> shell_mean_one_over_d2;
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};
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struct HKLData {
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int64_t h ,k,l;
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double I = 0.0;
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double sigma = 0.0;
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int32_t last_image = 0;
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int32_t count = 0;
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float rlp = 0.0;
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float image_number = -100;
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std::vector<double> tail; // any remaining numeric columns
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};
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using IntegrateMap = std::unordered_map<uint64_t, std::vector<HKLData>>;
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IntegrateMap ParseXdsIntegrateHkl(const std::string& filename);
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CcHalfByResolutionResult ComputeCcByResolution(
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const CrystalLattice& lattice,
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const IntegrateMap& ours,
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const IntegrateMap& xds,
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float d_min,
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float d_max,
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int32_t nshells);
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