leonarski_fandClaude Opus 4.8
eae7ea90dc
The merged reflections were written in one of mtz/cif/txt selected by --scaling-output. Write both an MTZ and an mmCIF unconditionally instead - each has its uses downstream (MTZ for the CCP4/phenix tools, mmCIF for deposition) - and remove the format selector, the plain-text .hkl writer, and the now-unused IntensityFormat enum / ScalingSettings::FileFormat plumbing. 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
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// SPDX-License-Identifier: GPL-3.0-only
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#pragma once
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#include <string>
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#include <vector>
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#include "../common/Reflection.h"
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#include "../common/UnitCell.h"
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#include "../common/DiffractionExperiment.h"
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struct MergeStatistics;
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struct TwinningAnalysisResult;
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void WriteMmcifReflections(const std::vector<MergedReflection> &reflections,
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const UnitCell &unitCell,
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const DiffractionExperiment &experiment,
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const MergeStatistics &statistics,
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const std::string &isa,
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const TwinningAnalysisResult &twinning,
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const std::string &filename);
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void WriteMtzReflections(const std::vector<MergedReflection> &reflections,
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const UnitCell &unitCell,
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const DiffractionExperiment &experiment,
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const std::string &filename);
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void WriteReflections(const std::vector<MergedReflection> &reflections,
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const UnitCell &unitCell,
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const DiffractionExperiment &experiment,
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const MergeStatistics &statistics,
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const std::string &isa,
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const TwinningAnalysisResult &twinning,
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const std::string &filename); |