GAMESSDatFile.h

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

#ifndef BALL_FORMAT_GAMESSDATFILE_H
#define BALL_FORMAT_GAMESSDATFILE_H

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

#ifndef BALL_DATATYPE_STRINGHASHMAP_H
# include <BALL/DATATYPE/stringHashMap.h>
#endif
namespace BALL
{
  class BALL_EXPORT GAMESSDatFile
    : public GenericMolFile
  {
    public:

      class block
      {
        public:
          String blockname;
          StringHashMap<String> data;

          void operator >> (std::ostream& os) const;
          
      };
      
      struct State
      {
        GAMESSDatFile* current_parser;
      };

      
      GAMESSDatFile();

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

      virtual ~GAMESSDatFile();
      

      
      const GAMESSDatFile& operator = (const GAMESSDatFile& 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(char* element, float charge, float x, float y, float z);

      void insertBond(Index a1, Index a2);
      
      void inBlock(const char* blockname);

      void insertBlockedData(const char* key, const char* value);

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

      String& getBlockedData(const String& block, const String& key);

      const String& getBlockedData(const String& block, const String& key) const;

      void clearParameters();
      
      static State state;

    protected:
      virtual void initRead_();

      Molecule* molecule_;
      
      String current_block_;
      StringHashMap<block> blocks_;
      String  symmetry_group_;
  };
}

#endif // BALL_FORMAT_GAMESSDATFILE_H

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