Jungfraujoch/image_analysis/WriteReflections.h

// 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;
struct TwinningAnalysisResult;

// The error model as it is reported, already formatted. `isa` is the whole-range 1/sqrt(a*b), the
// same quantity XDS's ISa denotes, so a file written here is directly comparable with a CORRECT.LP;
// `isa_asymptotic` is the strong-reflection tier, which only the rotation path has. `a` and `b` are
// in XDS's convention, sigma^2 = a*(sigma0^2 + b*I^2). Empty strings are written as unknown.
struct ErrorModelReport {
    std::string isa;
    std::string isa_asymptotic;
    std::string a;
    std::string b;
};

// nthreads: workers for the per-reflection row formatting, which is the bulk of the file.
void WriteMmcifReflections(const std::vector<MergedReflection> &reflections,
                           const UnitCell &unitCell,
                           const DiffractionExperiment &experiment,
                           const MergeStatistics &statistics,
                           const ErrorModelReport &error_model,
                           const TwinningAnalysisResult &twinning,
                           const std::string &filename,
                           size_t nthreads);

void WriteMtzReflections(const std::vector<MergedReflection> &reflections,
                         const UnitCell &unitCell,
                         const DiffractionExperiment &experiment,
                         const std::string &filename);

// SHELX HKLF-4 text file (h k l I sigma(I), Bijvoet mates separate) for SHELXC / ANODE.
// nthreads: workers for the per-reflection row formatting, as for the mmCIF.
void WriteShelxHklReflections(const std::vector<MergedReflection> &reflections,
                              const DiffractionExperiment &experiment,
                              const std::string &filename,
                              size_t nthreads);

void WriteReflections(const std::vector<MergedReflection> &reflections,
                         const UnitCell &unitCell,
                         const DiffractionExperiment &experiment,
                         const MergeStatistics &statistics,
                         const ErrorModelReport &error_model,
                         const TwinningAnalysisResult &twinning,
                         const std::string &filename,
                         size_t nthreads);