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

#include <BALL/FORMAT/antechamberFile.h>

Inheritance diagram for BALL::AntechamberFile:

[legend]

List of all members.

Public Member Functions
Constructors and Destructors
	AntechamberFile ()
	AntechamberFile (const String &filename, File::OpenMode open_mode=std::ios::in)
virtual	~AntechamberFile ()
	Destructor.
Reading and Writing of Kernel Datastructures
virtual bool	write (const AtomContainer &ac)
virtual bool	write (const System &system)
virtual bool	read (System &system)
virtual Molecule *	read ()
virtual bool	write (const Molecule &molecule)
Protected Member Functions
void	ac_split_ (const String &line, std::vector< String > &split)

---

Detailed Description

Antechamber file format (ac-file) class.

This class is used to read and write antechamber input/output files.

Definition at line 25 of file antechamberFile.h.

---

Constructor & Destructor Documentation

BALL::AntechamberFile::AntechamberFile

(

)

Default constructor

BALL::AntechamberFile::AntechamberFile	(	const String &	filename,
		File::OpenMode	open_mode = std::ios::in
	)

Detailed constructor

Exceptions:

Exception::FileNotFound

if the file could not be opened

virtual BALL::AntechamberFile::~AntechamberFile

(

)

[virtual]

Destructor.

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Member Function Documentation

void BALL::AntechamberFile::ac_split_	(	const String &	line,
		std::vector< String > &	split
	)			[protected]

virtual Molecule* BALL::AntechamberFile::read

(

)

[virtual]

Read a Molecule from the ac file

Exceptions:

Exception::ParseError

if a syntax error was encountered

Reimplemented from BALL::GenericMolFile.

virtual bool BALL::AntechamberFile::read

(

System &

system

)

[virtual]

Read a system from the ac file

Exceptions:

Exception::ParseError

if a syntax error was encountered

Reimplemented from BALL::GenericMolFile.

virtual bool BALL::AntechamberFile::write

(

const Molecule &

molecule

)

[virtual]

Write a Molecule to the ac file

Exceptions:

File::CannotWrite

if writing to the file failed

Reimplemented from BALL::GenericMolFile.

virtual bool BALL::AntechamberFile::write

(

const System &

system

)

[virtual]

Write a system to the ac file

Exceptions:

File::CannotWrite

if writing to the file failed

Reimplemented from BALL::GenericMolFile.

virtual bool BALL::AntechamberFile::write

(

const AtomContainer &

ac

)

[virtual]

Write an AtomContainer to the ac file

Exceptions:

File::CannotWrite

if writing to the file failed