Jungfraujoch/tools/XdsIntegrateParser.h

// SPDX-FileCopyrightText: 2024 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only


#pragma once

#include <algorithm>
#include <string>
#include <vector>
#include <unordered_map>
#include <cstdint>

#include "../common/CrystalLattice.h"

struct CcHalfByResolutionResult {
    std::vector<double> cc;
    std::vector<int32_t> pairs;
    std::vector<float> shell_mean_one_over_d2;
};

struct HKLData {
    int64_t h ,k,l;
    double I = 0.0;
    double sigma = 0.0;
    int32_t last_image = 0;
    int32_t count = 0;
    float rlp = 0.0;
    float image_number = -100;

    std::vector<double> tail; // any remaining numeric columns
};

using IntegrateMap = std::unordered_map<uint64_t, std::vector<HKLData>>;

IntegrateMap ParseXdsIntegrateHkl(const std::string& filename);

CcHalfByResolutionResult ComputeCcByResolution(
    const CrystalLattice& lattice,
    const IntegrateMap& ours,
    const IntegrateMap& xds,
    float d_min,
    float d_max,
    int32_t nshells);