MOPACInputFile.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//

#ifndef BALL_FORMAT_MOPACINPUTFILE_H
#define BALL_FORMAT_MOPACINPUTFILE_H

#ifndef BALL_COMMON_GLOBAL_H
# include <BALL/COMMON/global.h>
#endif

#ifndef BALL_FORMAT_GENERICMOLFILE_H
# include <BALL/FORMAT/genericMolFile.h>
#endif

#ifndef BALL_KERNEL_ATOMCONTAINER_H
# include <BALL/KERNEL/atomContainer.h>
#endif

#ifndef BALL_DATATYPE_STRING_H
# include <BALL/DATATYPE/string.h>
#endif

namespace BALL
{
  class BALL_EXPORT MOPACInputFile
    : public GenericMolFile
  {
    public:

      MOPACInputFile();

      MOPACInputFile(const String& filename,
                     File::OpenMode open_mode = std::ios::in);

      virtual ~MOPACInputFile();


      virtual bool write(const Molecule& molecule);

      virtual bool write(const System& system);

      // TODO:
//      virtual Molecule* read();

      // TODO: 
//      virtual bool read(System& system);


    protected:
      void writeHeader_(const AtomContainer& ac);
      void writeAtoms_(const AtomContainer& ac);

      String default_mopac_keywords_;
  };
}
#endif // BALL_FORMAT_MOPACINPUTFILE_H