text: /******************************************************************************
  
    This source file is part of the Avogadro project.
  
    Copyright 2015 Kitware, Inc.
  
    This source code is released under the New BSD License, (the "License").
  
    Unless required by applicable law or agreed to in writing, software
    distributed under the License is distributed on an "AS IS" BASIS,
    WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
    See the License for the specific language governing permissions and
    limitations under the License.
  
  ******************************************************************************/
  
  #ifndef AVOGADRO_QUANTUMIO_NWCHEMLOG_H
  #define AVOGADRO_QUANTUMIO_NWCHEMLOG_H
  
  #include "avogadroquantumioexport.h"
  #include <avogadro/core/array.h>
  #include <avogadro/core/gaussianset.h>
  #include <avogadro/io/fileformat.h>
  
  #include <vector>
  
  namespace Avogadro {
  namespace QuantumIO {
  
  class AVOGADROQUANTUMIO_EXPORT NWChemLog : public Io::FileFormat
  {
  public:
    NWChemLog();
    ~NWChemLog() override;
    void outputAll();
  
    Operations supportedOperations() const override
    {
      return Read | File | Stream | String;
    }
  
    FileFormat* newInstance() const override { return new NWChemLog; }
    std::string identifier() const override { return "Avogadro: NWChem"; }
    std::string name() const override { return "NWChem Log"; }
    std::string description() const override { return "NWChem log file format."; }
  
    std::string specificationUrl() const override { return ""; }
  
    std::vector<std::string> fileExtensions() const override;
    std::vector<std::string> mimeTypes() const override;
  
    bool read(std::istream& in, Core::Molecule& molecule) override;
    bool write(std::ostream&, const Core::Molecule&) override
    {
      // Empty, as we do not write out NWChem log files.
      return false;
    }
  
  private:
    void processLine(std::istream& in, Core::Molecule& mol);
  
    // Read the atoms, and their geometry.
    void readAtoms(std::istream& in, Core::Molecule& mol);
  
    // Read the projected frequencies.
    void readFrequencies(const std::string& line, std::istream& in,
                         Core::Molecule& mol);
  
    // Read the projected frequency intensities.
    void readIntensities(std::istream& in, Core::Molecule& mol);
  
    Core::Array<double> m_frequencies;
    Core::Array<double> m_intensities;
    Core::Array<Core::Array<Vector3>> m_Lx;
  };
  
  } // End namespace QuantumIO
  } // End namespace Avogadro
  
  #endif
  