leonarski_f
fc68a9baed
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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_process: Generate a dedicated file (_process.h5), which can be used as a replacement for the _master.h5 file for a reanalyzed dataset. jfjoch_process: Improve the performance of scaling and merging, implement on the fly scaling. jfjoch_writer: All final data analysis results are repopulated in the _master.h5 file. jfjoch_scale: Dedicated tool for rescaling/merging existing data. jfjoch_viewer: Fix bugs where pixel labels where displayed on a wrong pixel. WARNING! Scaling and merging are experimental at the moment, and may not provide reasonable results for the time being. Reviewed-on: #56
52 lines
1.7 KiB
C++
52 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 <cmath>
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#include <cstdint>
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#include <stdexcept>
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#include <tuple>
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#include "../../common/Reflection.h"
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#include "gemmi/symmetry.hpp"
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struct HKLKey {
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int h = 0;
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int k = 0;
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int l = 0;
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bool plus = true;
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bool operator<(const HKLKey &o) const {
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return std::tie(h, k, l, plus) < std::tie(o.h, o.k, o.l, o.plus);
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}
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bool operator==(const HKLKey &o) const {
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return h == o.h && k == o.k && l == o.l && plus == o.plus;
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}
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[[nodiscard]] uint64_t pack() const;
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};
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class HKLKeyGenerator {
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bool merge_friedel;
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gemmi::SpaceGroup sg;
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gemmi::GroupOps ops;
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gemmi::ReciprocalAsu asu;
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public:
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HKLKeyGenerator(bool merge_friedel, int32_t space_group_number);
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HKLKeyGenerator(bool merge_friedel, const gemmi::SpaceGroup &sg);
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HKLKey operator()(const Reflection &r) const;
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HKLKey operator()(const MergedReflection &r) const;
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HKLKey operator()(int32_t h, int32_t k, int32_t l) const;
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bool IsSystematicallyAbsent(int32_t h, int32_t k, int32_t l) const;
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bool IsSystematicallyAbsent(const Reflection &r) const;
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};
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HKLKey CanonicalHKL(const Reflection &r, bool merge_friedel, const std::optional<gemmi::SpaceGroup> &sg);
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HKLKey CanonicalHKL(const MergedReflection &r, bool merge_friedel, const std::optional<gemmi::SpaceGroup> &sg);
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HKLKey CanonicalHKL(int32_t h, int32_t k, int32_t l, bool merge_friedel, const std::optional<gemmi::SpaceGroup> &sg);
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bool AcceptReflection(const Reflection &r, std::optional<double> d_min_limit);
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bool AcceptReflection(const Reflection &r, double d_min_limit); |