GAMESSLogFile.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: GAMESSLogFile.h,v 1.2 2005/10/05 09:59:46 anhi Exp $
//

#ifndef BALL_FORMAT_GAMESSLOGFILE_H
#define BALL_FORMAT_GAMESSLOGFILE_H

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

#ifndef BALL_STRUCTURE_QMBASISSET_H
# include <BALL/STRUCTURE/QMBasisSet.h>
#endif

#ifndef BALL_STRUCTURE_SPLITVALENCESET_H
# include <BALL/STRUCTURE/splitValenceSet.h>
#endif

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

      BALL_CREATE(GAMESSLogFile)

      
      struct State
      {
        GAMESSLogFile* current_parser;
      };

      
      GAMESSLogFile()
        ;

      GAMESSLogFile(const GAMESSLogFile& file)
        throw(Exception::FileNotFound);

      GAMESSLogFile(const String& filename, File::OpenMode open_mode = std::ios::in)
        throw(Exception::FileNotFound);

      virtual ~GAMESSLogFile()
        ;
      

      
      const GAMESSLogFile& operator = (const GAMESSLogFile& rhs)
        throw(Exception::FileNotFound);


      
      virtual bool write(const Molecule& molecule)
        throw(File::CannotWrite);

      virtual bool write(const System& molecule)
        throw(File::CannotWrite);

      virtual Molecule* read()
        throw(Exception::ParseError);

      virtual bool read(System& system)
        throw(Exception::ParseError);


      void newMolecule()
        ;

      void setMoleculeName(char* name)
        ;     
      
      void insertAtom(const String& element, float charge, float x, float y, float z)
        ;

      void insertBond(Index a1, Index a2)
        ;

      void clearBonds()
        ;

      void setCurrentCharge(float charge)
        ;

      void setUnitConversionFactor(float factor)
        ;

      void addCoefficient(float coefficient)
        ;

      void initializeBasisSet()
        ;

      QMBasisSet& getBasisSet()
        ;

      const QMBasisSet& getBasisSet() const
        ;

      void addBasisOption(const String& key, const String& value)
        ;

      String getBasisOption(const String& key)
        ;
      
      static State state;
      Index  current_atom;
      Index  current_set;
      Index  current_coefficient_line;
      Size   basis_size;
      bool   molecule_already_defined;
      
      System *system; // needed for the datasetControl stuff
    protected:
      virtual void initRead_();

      Molecule*   molecule_;
      float       factor_;
      //QMBasisSet  qmbs_;
      splitValenceSet  qmbs_;

      StringHashMap<String> basis_options_;
  };
}

#endif // BALL_FORMAT_GAMESSLOGFILE_H