CIFFile.h.REMOTE.2193.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: CIFFile.h,v 1.2 2007/08/22 09:59:45 anne Exp $
//

#ifndef BALL_FORMAT_CIFFILE_H
#define BALL_FORMAT_CIFFILE_H

#ifndef BALL_SYSTEM_FILE_H
# include <BALL/SYSTEM/file.h>
#endif

#ifndef BALL_DATATYPE_STRINGHASHMAP_H
# include <BALL/DATATYPE/stringHashMap.h>
#endif

#ifndef BALL_KERNEL_MOLECULE_H
# include <BALL/KERNEL/molecule.h>
#endif

#define CIFPARSER_LINE_LENGTH 2550

namespace BALL
{
  class BALL_EXPORT CIFFile
    : public File
  {
    public:
      BALL_CREATE(CIFFile)
  
      
      class Item
      {
        public:

          void clear() throw();
          void addPair(String key, String value) throw();
          void startLoop() throw();
          void addTag(String tag) throw();
          void addValue(String value) throw();
          
          /* a data item may be a tag-value pair or a table */
          bool is_loop;

          //StringHashMap< Index > data;
          std::vector<String> keys;
          std::vector<std::vector<String> > values;

          std::pair<String, String> entry;
          
          void operator >> (std::ostream& os) const
            throw();

      };
      
      class SaveFrame
      {
        public:
          
          String framename;
          
          std::vector<Item> items; 

          void clear();
          void start(String name); 
          void addDataItem(Item item);

          void operator >> (std::ostream& os) const
            throw();

      };

      class Datacontent
      {
        public:
          
          Datacontent() throw();
          Datacontent(SaveFrame new_saveframe) throw();
          Datacontent(Item new_item) throw();

          bool is_saveframe;
    
          SaveFrame sframe;

          Item dataitem;

          void operator >> (std::ostream& os) const
            throw();

      };
      
      class Datablock
      {
        public:

          String name;

          std::vector<Datacontent> data;
  
          void clear();
          
          void start(String blockname);

          void insertDatacontent(Datacontent content) throw();
          void insertDatacontent(const SaveFrame& new_saveframe) throw();
          void insertDatacontent(const Item item) throw();
          
          void setName(String blockname);

          void operator >> (std::ostream& os) const
            throw();
      };

      struct State
      {
        CIFFile* current_parser;
      };
      
      
      CIFFile()
        throw();

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

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

      virtual ~CIFFile()
        throw();
      

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

      
      
      virtual bool write()
        throw(File::CannotWrite);

      virtual bool read()
        throw(Exception::ParseError);
      

      void inSafeframe(const char* name)
        throw();
      
      void inItem(const char* name)
        throw();
      
      void inDatablock(const char* name)
        throw();

      void insertDatablock(const Datablock& datablock)
        throw();

      const Datablock getDatablock(const String& name)
        throw();

      void setMolecule(Molecule* molecule)
        throw();
    
      void clearParameters()
        throw();

      static State state;

    protected:
      virtual void initRead_();

      Molecule* molecule_;
      
      String current_datablock_;
      String current_saveframe_;
      String current_item_;
      
      StringHashMap<Datablock> datablocks_;
  };  
}
#endif // BALL_FORMAT_CIFFILE_H

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