leonarski_fandClaude Opus 4.8
a79f05134b
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WriteReflections now emits a third format alongside the MTZ and mmCIF: a SHELX HKLF-4 text file (<prefix>.hkl), the direct input for SHELXC / ANODE / SHELXD. Fixed FORMAT(3I4,2F8.2), one record per reflection as h k l I sig(I), ending with the 0 0 0 terminator. Two things make it a valid substructure-solution input: - Bijvoet mates are written separately (I(+) at +hkl, I(-) at -hkl) so the anomalous differences survive; a reflection with no anomalous split is written once as its mean. - Intensities are put on a common scale so the largest value fits the fixed F8.2 field (negative weak intensities would otherwise overflow it). I and sigma share the scale, so the anomalous signal is untouched; the absolute scale is irrelevant to SHELXC/ANODE, which use only ratios. The MTZ writer's Bijvoet row-building is factored into a shared BuildMergedRows helper so the MTZ and HKL outputs agree (MTZ output is byte-equivalent to before). docs/RUGNUX.md updated to describe the three reflection formats. Validated end-to-end on lysozyme: SHELXC reads the .hkl and reports real anomalous signal (<d"/sig> 1.6 at low res), and ANODE locates the Met/Cys S and a chloride at 6.5-9 sigma from the unmodified file. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
40 lines
1.7 KiB
C++
40 lines
1.7 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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// SHELX HKLF-4 text file (h k l I sigma(I), Bijvoet mates separate) for SHELXC / ANODE.
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void WriteShelxHklReflections(const std::vector<MergedReflection> &reflections,
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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); |