Method loadMoleculesFrom

Lattice/Scripting/ScriptAPI.cpp:275–315

}

std::vector<std::string> ScriptAPI::loadMoleculesFrom(const std::filesystem::path& path) {
    if (!std::filesystem::exists(path)) {
        throw std::runtime_error("molecule path does not exist: '" + path.string() + "'");
    }

    std::vector<std::filesystem::path> pdbFiles;
    if (std::filesystem::is_regular_file(path)) {
        if (lowercase(path.extension().string()) != ".pdb") {
            throw std::runtime_error("molecule file must have .pdb extension: '" + path.string() + "'");
        }
        pdbFiles.push_back(path);
    } else if (std::filesystem::is_directory(path)) {
        for (const std::filesystem::directory_entry& entry : std::filesystem::directory_iterator(path)) {
            if (!entry.is_regular_file()) {
                continue;
            }
            if (lowercase(entry.path().extension().string()) != ".pdb") {
                continue;
            }
            pdbFiles.push_back(entry.path());
        }
    } else {
        throw std::runtime_error("molecule path must be a .pdb file or directory: '" + path.string() + "'");
    }

    std::sort(pdbFiles.begin(), pdbFiles.end());

    std::vector<std::string> loadedNames;
    loadedNames.reserve(pdbFiles.size());
    for (const std::filesystem::path& pdbPath : pdbFiles) {
        const std::string moleculeName = pdbPath.stem().string();
        if (moleculeName.empty()) {
            continue;
        }

        simulation_.loadMoleculeTemplate(moleculeName, pdbPath);
        loadedNames.push_back(moleculeName);
    }

    return loadedNames;
}

} // namespace Lattice