53 lines
1.4 KiB
C++
53 lines
1.4 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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inline uint64_t hkl_key_16(int64_t h, int64_t k, int64_t l) {
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const uint16_t bias = 512; // maps -512..512 -> 0..1024
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uint64_t uh = static_cast<uint16_t>(std::clamp(h + bias, int64_t(0), int64_t(1024)));
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uint64_t uk = static_cast<uint16_t>(std::clamp(k + bias, int64_t(0), int64_t(1024)));
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uint64_t ul = static_cast<uint16_t>(std::clamp(l + bias, int64_t(0), int64_t(1024)));
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return uh | (uk << 16) | (ul << 32);
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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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