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

#include <BALL/FORMAT/GAMESSDatFile.h>

Inheritance diagram for BALL::GAMESSDatFile:

Classes
class	block
struct	State
Public Member Functions
Constructors and Destructors

	GAMESSDatFile ()
	GAMESSDatFile (const String &filename, File::OpenMode open_mode=std::ios::in)
virtual	~GAMESSDatFile ()
Assignment.

const GAMESSDatFile &	operator= (const GAMESSDatFile &rhs)
Reading and Writing of Kernel Datastructures

virtual bool	write (const Molecule &molecule)
virtual bool	write (const System &molecule)
virtual Molecule *	read ()
virtual bool	read (System &system)
Accessors

void	newMolecule ()
void	setMoleculeName (char *name)
void	insertAtom (char *element, float charge, float x, float y, float z)
void	insertBond (Index a1, Index a2)
void	inBlock (const char *blockname)
void	insertBlockedData (const char key, const char value)
void	insertBlockedData (const String &key, const String &value)
String &	getBlockedData (const String &block, const String &key)
const String &	getBlockedData (const String &block, const String &key) const
void	clearParameters ()
Static Public Attributes
static State	state
Protected Member Functions
virtual void	initRead_ ()
Protected Attributes
Molecule *	molecule_
String	current_block_
StringHashMap< block >	blocks_
String	symmetry_group_

Detailed Description

GAMESSDat file class. This class enables BALL to read and write input and output .dat files for the GAMESS quantum chemistry application.

Definition at line 23 of file GAMESSDatFile.h.

Constructor & Destructor Documentation

BALL::GAMESSDatFile::GAMESSDatFile ( )

Default constructor

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

Detailed constructor

Exceptions:

Exception::FileNotFound

if the file could not be opened

virtual BALL::GAMESSDatFile::~GAMESSDatFile ( ) [virtual]

Destructor

Member Function Documentation

void BALL::GAMESSDatFile::clearParameters ( )

const String& BALL::GAMESSDatFile::getBlockedData	(	const String &	block,
		const String &	key
	)			const

String& BALL::GAMESSDatFile::getBlockedData	(	const String &	block,
		const String &	key
	)

void BALL::GAMESSDatFile::inBlock ( const char * blockname )

virtual void BALL::GAMESSDatFile::initRead_ ( ) [protected, virtual]

Initialize internals for read. This method is called by the default implementation of read(System& system) . Its purpose is the initialization of internal members holding, for example, header information from the file. The default implementation provided is empty.

Reimplemented from BALL::GenericMolFile.

void BALL::GAMESSDatFile::insertAtom	(	char *	element,
		float	charge,
		float	x,
		float	y,
		float	z
	)

void BALL::GAMESSDatFile::insertBlockedData	(	const String &	key,
		const String &	value
	)

void BALL::GAMESSDatFile::insertBlockedData	(	const char *	key,
		const char *	value
	)

void BALL::GAMESSDatFile::insertBond	(	Index	a1,
		Index	a2
	)

void BALL::GAMESSDatFile::newMolecule ( )

const GAMESSDatFile& BALL::GAMESSDatFile::operator= ( const GAMESSDatFile & rhs )

Assignment operator. Create a new object pointing to the same filename.

Exceptions:

Exception::FileNotFound

if the file could not be opened

virtual bool BALL::GAMESSDatFile::read ( System & system ) [virtual]

Read a System from the GAMESSDatFile. If the GAMESS .dat - file contains additional lines apart from the molecule itself, they are stored in this class.

Exceptions:

Exception::ParseError

if a syntax error was encountered

Reimplemented from BALL::GenericMolFile.

virtual Molecule* BALL::GAMESSDatFile::read ( ) [virtual]

Read a Molecule from the GAMESSDatFile. If the GAMESS .dat - file contains additional lines apart from the molecule itself, they are stored in this class.

Exceptions:

Exception::ParseError

if a syntax error was encountered

Reimplemented from BALL::GenericMolFile.

void BALL::GAMESSDatFile::setMoleculeName ( char * name )