leonarski_f
fc68a9baed
Build Packages / Unit tests (push) Skipped
Build Packages / build:rpm (ubuntu2404_nocuda) (push) Successful in 8m34s
Build Packages / build:rpm (ubuntu2204_nocuda) (push) Successful in 10m0s
Build Packages / build:rpm (rocky8_nocuda) (push) Successful in 10m23s
Build Packages / build:rpm (rocky8_sls9) (push) Successful in 10m23s
Build Packages / build:rpm (rocky9_nocuda) (push) Successful in 11m16s
Build Packages / build:rpm (rocky9_sls9) (push) Successful in 11m49s
Build Packages / build:rpm (ubuntu2404) (push) Successful in 8m32s
Build Packages / build:rpm (ubuntu2204) (push) Successful in 9m15s
Build Packages / XDS test (durin plugin) (push) Successful in 7m16s
Build Packages / Generate python client (push) Successful in 16s
Build Packages / build:rpm (rocky9) (push) Successful in 10m12s
Build Packages / Create release (push) Skipped
Build Packages / Build documentation (push) Successful in 47s
Build Packages / DIALS test (push) Successful in 10m18s
Build Packages / XDS test (JFJoch plugin) (push) Successful in 5m46s
Build Packages / build:rpm (rocky8) (push) Successful in 1h41m2s
Build Packages / XDS test (neggia plugin) (push) Successful in 1h59m18s
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
27 lines
699 B
C++
27 lines
699 B
C++
// SPDX-FileCopyrightText: 2024 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
|
|
// SPDX-License-Identifier: GPL-3.0-only
|
|
|
|
#pragma once
|
|
|
|
#include <ostream>
|
|
#include <optional>
|
|
#include <vector>
|
|
#include "../gemmi_gph/gemmi/unitcell.hpp"
|
|
|
|
struct UnitCell {
|
|
float a;
|
|
float b;
|
|
float c;
|
|
float alpha;
|
|
float beta;
|
|
float gamma;
|
|
|
|
operator gemmi::UnitCell() const;
|
|
|
|
[[nodiscard]] bool is_finite() const;
|
|
[[nodiscard]] bool is_close(const UnitCell &ref, float dist_tolerance, float angle_tolerance_deg) const;
|
|
};
|
|
|
|
std::ostream &operator<<(std::ostream &output, const UnitCell &in);
|
|
std::optional<UnitCell> MeanUnitCell(const std::vector<UnitCell> &cells);
|