leonarski_fandClaude Opus 4.8
a773aaa6a9
Build Packages / build:windows:cuda (push) Failing after 2m40s
Build Packages / build:windows:nocuda (push) Failing after 2m40s
Build Packages / build:rpm (ubuntu2404_nocuda) (push) Successful in 13m47s
Build Packages / build:rpm (rocky8_nocuda) (push) Successful in 14m42s
Build Packages / build:rpm (ubuntu2204_nocuda) (push) Successful in 14m46s
Build Packages / build:rpm (rocky8) (push) Successful in 14m52s
Build Packages / build:rpm (rocky9_nocuda) (push) Successful in 15m10s
Build Packages / build:rpm (rocky8_sls9) (push) Successful in 15m5s
Build Packages / build:rpm (rocky9_sls9) (push) Successful in 15m47s
Build Packages / Unit tests (push) Failing after 19m1s
Build Packages / Generate python client (push) Successful in 32s
Build Packages / Build documentation (push) Successful in 1m0s
Build Packages / Create release (push) Skipped
Build Packages / XDS test (JFJoch plugin) (push) Successful in 7m54s
Build Packages / XDS test (durin plugin) (push) Successful in 8m7s
Build Packages / XDS test (neggia plugin) (push) Successful in 8m24s
Build Packages / build:rpm (ubuntu2404) (push) Successful in 11m5s
Build Packages / build:rpm (ubuntu2204) (push) Successful in 12m4s
Build Packages / build:rpm (rocky9) (push) Successful in 12m58s
Build Packages / DIALS test (push) Successful in 12m32s
The .cif (--scaling-output cif) now carries the per-shell and overall merging statistics in the standard _reflns / _reflns_shell categories (resolution, redundancy, completeness, <I/sigma>, R-rim/R-meas, CC1/2) plus the Diederichs asymptotic I/sigma (ISa) as a free-text _reflns.pdbx_diffrn_ISa item (no standard CIF tag exists). The MergeStatistics and the ISa string are threaded through WriteReflections to the mmCIF writer; jfjoch_process and jfjoch_scale pass them. Values match the text statistics table. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
35 lines
1.4 KiB
C++
35 lines
1.4 KiB
C++
// SPDX-FileCopyrightText: 2025 Paul Scherrer Institute
|
|
// SPDX-License-Identifier: GPL-3.0-only
|
|
|
|
#pragma once
|
|
|
|
#include <string>
|
|
#include <vector>
|
|
|
|
#include "../common/Reflection.h"
|
|
#include "../common/UnitCell.h"
|
|
#include "../common/DiffractionExperiment.h"
|
|
|
|
struct MergeStatistics;
|
|
|
|
void WriteMmcifReflections(const std::vector<MergedReflection> &reflections,
|
|
const UnitCell &unitCell,
|
|
const DiffractionExperiment &experiment,
|
|
const MergeStatistics &statistics,
|
|
const std::string &isa,
|
|
const std::string &filename);
|
|
|
|
void WriteMtzReflections(const std::vector<MergedReflection> &reflections,
|
|
const UnitCell &unitCell,
|
|
const DiffractionExperiment &experiment,
|
|
const std::string &filename);
|
|
|
|
void WriteHKLReflections(const std::vector<MergedReflection> &reflections,
|
|
const std::string &filename);
|
|
|
|
void WriteReflections(const std::vector<MergedReflection> &reflections,
|
|
const UnitCell &unitCell,
|
|
const DiffractionExperiment &experiment,
|
|
const MergeStatistics &statistics,
|
|
const std::string &isa,
|
|
const std::string &filename); |