XYZFile.h

Go to the documentation of this file.

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

#ifndef BALL_FORMAT_XYZFILE_H
#define BALL_FORMAT_XYZFILE_H

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

namespace BALL 
{
  class System;
  class Molecule;
  class AtomContainer;

  class BALL_EXPORT XYZFile
    : public GenericMolFile
  {
    public:


    XYZFile();

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

    virtual ~XYZFile();
    

    
    virtual bool write(const AtomContainer& ac)
      throw(File::CannotWrite);

    virtual bool write(const System& system)
      throw(File::CannotWrite);
    
    virtual bool write(const Molecule& mol)
      throw(File::CannotWrite);

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

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

    BALL_DEPRECATED const String& getComent() const { return comment_; }
    
    const String& getComment() const { return comment_; }

    private:
      const XYZFile& operator = (const XYZFile& file);

    String comment_;
    
  };
} // namespace BALL

#endif // BALL_FORMAT_XYZFILE_H

---