XYZFile Class Reference
[Molecular structure file formats]

XYZ file class. More...

#include <XYZFile.h>

Inheritance diagram for XYZFile:

List of all members.

Reading and Writing of Kernel Datastructures
virtual bool	write (const System &system) throw (File::CannotWrite)
	Write a system to the XYZ file.
virtual bool	read (System &system)
	Read a system from the XYZ file.
virtual XYZFile &	operator>> (System &system)
	Read a system from the XYZ file.
virtual XYZFile &	operator<< (const System &system)
	Write a system to the XYZ file.
const XYZFile &	operator= (const XYZFile &file) throw ()
const String &	getComent () const
Public Member Functions
Constructors and Destructors
	XYZFile ()
	Default constructor.
	XYZFile (const String &filename, File::OpenMode open_mode=std::ios::in) throw (Exception::FileNotFound)
	Detailed constructor.
	XYZFile (const XYZFile &file) throw (Exception::FileNotFound)
	Copy constructor.
virtual	~XYZFile () throw ()
	Destructor.

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Detailed Description

XYZ file class.

This class enables BALL to read and write XMol XYZ files. The XYZ format is a very simple molecular file format. In general it contains only the atom type (i.e., the element) and the cartesian coordinates of the structure. Newer versions of this file format also contain bonds (without bond order) and atom names.

The first line of each XYZ file contains a single integer number: the number of atoms in the file. The second line is just a comment line. When reading a XYZ file, BALL stores this comment as the name attribute of the system read. Similarly, on writing the system, it's name is written to this comment line. All remaining lines contain the element symbol and the three coordinates in free format.

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Constructor & Destructor Documentation

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

Detailed constructor. Create a XYZ file and open it with mode open_mode (reading is default) Parameters: filename  the filename open_mode  the openmode - default is File::IN