Function parse_dataset_block

cpp_core/src/potcar_parser.cpp:359–979

}

PotcarDataset parse_dataset_block(const std::string& block_text, std::size_t dataset_index) {
    const auto lines = split_lines(block_text);
    if (lines.empty()) {
        throw std::runtime_error("parse_potcar: encountered empty dataset block");
    }

    PotcarDataset dataset;
    std::size_t local_part_idx = lines.size();
    std::size_t kinetic_error_idx = lines.size();
    std::size_t paw_radial_sets_idx = lines.size();
    std::size_t augmentation_idx = lines.size();
    std::size_t occupancies_idx = lines.size();
    std::size_t core_charge_partial_idx = lines.size();
    std::size_t core_charge_idx = lines.size();
    std::size_t core_charge_pseudo_idx = lines.size();
    std::size_t atomic_rho_idx = lines.size();
    std::vector<std::size_t> pseudo_wave_idxs;
    std::vector<std::size_t> ae_wave_idxs;
    std::vector<std::size_t> nonlocal_idxs;
    bool has_enmax = false;
    bool has_zval = false;
    bool has_mass = false;

    std::string first_nonempty_line;
    for (std::size_t i = 0; i < lines.size(); ++i) {
        const std::string trimmed = trim_copy(lines[i]);
        const std::string lower_trimmed = lower_copy(trimmed);
        if (first_nonempty_line.empty() && !trimmed.empty()) {
            first_nonempty_line = trimmed;
        }

        if (starts_with(lower_trimmed, "titel")) {
            dataset.titel = extract_title_value(trimmed);
        }
        if (!has_enmax) {
            if (const auto v = extract_value_by_key(lines[i], "ENMAX")) {
                dataset.enmax_ev = *v;
                has_enmax = true;
            }
        }
        if (!has_zval) {
            if (const auto v = extract_value_by_key(lines[i], "ZVAL")) {
                dataset.zval = *v;
                has_zval = true;
            }
        }
        if (!has_mass) {
            if (const auto v = extract_value_by_key(lines[i], "POMASS")) {
                dataset.mass_amu = *v;
                has_mass = true;
            }
        }
        if (!dataset.has_eatom) {
            if (const auto v = extract_value_by_key(lines[i], "EATOM")) {
                dataset.eatom_ev = *v;
                dataset.has_eatom = true;
            }
        }