BALL::XYZFile Class Reference
[Molecular structure file formats]

XYZ file class. More...

#include <XYZFile.h>

Inheritance diagram for BALL::XYZFile:

[legend]

List of all members.

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 ()
	Destructor.
Reading and Writing of Kernel Datastructures
virtual bool	write (const AtomContainer &ac) throw (File::CannotWrite)
	Write an AtomContainer to the XYZ file.
virtual bool	write (const System &system) throw (File::CannotWrite)
	Write a system to the XYZ file.
virtual bool	write (const Molecule &mol) throw (File::CannotWrite)
	Write a molecule to the XYZ file.
virtual bool	read (System &system) throw (Exception::ParseError)
	Read a system from the XYZ file.
virtual Molecule *	read () throw (Exception::ParseError)
	Read a molecule from the XYZ file.
const XYZFile &	operator= (const XYZFile &file)
BALL_DEPRECATED const String &	getComent () const
const String &	getComment () const

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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

BALL::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

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Member Function Documentation

BALL_DEPRECATED const String& BALL::XYZFile::getComent

(

)

const

Deprecated:

Instead of this method use XYZFile::getComment()