MOPACOutputFile.h

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

#ifndef BALL_FORMAT_MOPACOUTPUTFILE_H
#define BALL_FORMAT_MOPACOUTPUTFILE_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 MOPACOutputFile
    : public GenericMolFile
  {
    public:

      MOPACOutputFile();

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

      virtual ~MOPACOutputFile();


      // TODO
//      virtual bool write(const Molecule& molecule);

      // TODO
//      virtual bool write(const System& system);

      virtual Molecule* read();

      virtual bool read(System& system);

      
      virtual void clear();

    protected:
      void addAtom_(const String& line, Molecule* mol);

      std::vector<Atom*> atoms_;
      std::map<String, Size> type_counts_;
  };
}
#endif // BALL_FORMAT_MOPACOUTPUTFILE_H