leonarski_f
680c36c20d
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* `rugnux --mode calibration` writes `<prefix>.json` beside the `.poni`, whose `dataset_settings` member is a `jfjoch_broker` `dataset_settings` body as it stands. * `rugnux` and `jfjoch_viewer` read PILATUS miniCBF sweeps natively, without conversion. * Masters written by other facilities open, including Eiger 1.x and third-party NXmx variants. * `rugnux` measures the beam centre on every run, and indexes with it when the file's value indexes nothing. * A detector swung out on a 2theta arm is placed where the file says it stands, and the calibration can hold the tilt fixed. * `rugnux` writes the unmerged MTZ by default, and a P1 merge beside it, so a wrong space group can be re-merged without reprocessing. * Significant improvements to symmetry handling in `rugnux`: the lattice, the point group, the setting and the systematic absences. * The `rugnux` report gives the resolution the CC1/2 fit reached, beside the range the reflections were written to. * The `rugnux` report gives the twinning statistics measured before the space group was decided, beside the ones measured after. * The `rugnux` report gives the strong-direction diffraction limit, and warns when CC1/2 is not monotone with resolution. * `rugnux` ranks screw axes on the evidence their absences carry, rather than on how many control reflections a candidate happens to have. * Twinning is no longer reported when the L-test contradicts it. * The `rugnux` report gives the detector tilt, the measured tilt and the direct beam beside the beam centre, and a post-refined beam centre is judged against the run's own measurement rather than the file's. * `--no-refine-tilt` holds the detector tilt at the value in the file, instead of zeroing it, when the calibration starts from the spots. * The `jfjoch_viewer` grid scan view draws the cells in the proportion of the scan steps, so the map has the shape of the scanned area. Reviewed-on: #76 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
51 lines
1.7 KiB
C++
51 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, 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, std::optional<double> d_max_limit);
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bool AcceptReflection(const Reflection &r, double d_min_limit, double d_max_limit); |