Method store

src/openms/source/FORMAT/MSPGenericFile.cpp:168–236

  }

  void MSPGenericFile::store(const String& filename, const MSExperiment& library) const
  {
    std::ofstream output_file(filename.c_str());

    // checking if file is writable
    if (!File::writable(filename))
    {
      throw Exception::FileNotWritable(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION, filename);
    }

    for (const auto& spectrum : library.getSpectra())
    {
      if (spectrum.getName().empty())
      {
        throw Exception::MissingInformation(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION,
                                            "The current spectrum misses the Name information.");
      }
      if (spectrum.size())// we will not store spectrum with no peaks
      {
        output_file << "Name: " << spectrum.getName() << '\n';
        output_file << "Retention Time: " << spectrum.getRT() << '\n';
        const auto& synonyms = spectrum.getMetaValue("Synon");
        if (synonyms.valueType() == OpenMS::DataValue::DataType::STRING_VALUE)
        {
          StringList list;
          synonyms.toString().split(synonyms_separator_, list);
          for (const auto& syn : list)
          {
            output_file << "Synon: " << syn << '\n';
          }
        }
        if (spectrum.metaValueExists("CAS#") && spectrum.metaValueExists("NIST#"))
        {
          output_file << "CAS#: " << spectrum.getMetaValue("CAS#") << ";  NIST#: " << spectrum.getMetaValue("NIST#") << '\n';
        }
        // Other metadata
        static const std::array<std::string, 4> ignore_metadata = {"Synon", "CAS#", "NIST#", "Num Peaks"};
        std::vector<String> keys;
        spectrum.getKeys(keys);
        for (const auto& key : keys)
        {
          const auto& value = spectrum.getMetaValue(key);
          if (std::find(ignore_metadata.begin(), ignore_metadata.end(), key) == ignore_metadata.end())
          {
            output_file << key << ": " << value << '\n';
          }
        }
        // Peaks
        output_file << "Num Peaks: " << spectrum.size() << '\n';
        int peak_counter = 0;
        for (const auto& peak : spectrum)
        {
          output_file << peak.getPos() << ":" << peak.getIntensity() << " ";
          if ((++peak_counter % 5) == 0)
          {
            output_file << '\n';
          }
        }