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

#include <BALL/FORMAT/GAMESSLogFile.h>

Inheritance diagram for BALL::GAMESSLogFile:


Classes
struct	State
Public Member Functions
Constructors and Destructors
	GAMESSLogFile ()
	GAMESSLogFile (const GAMESSLogFile &file) throw (Exception::FileNotFound)
	GAMESSLogFile (const String &filename, File::OpenMode open_mode=std::ios::in) throw (Exception::FileNotFound)
virtual	~GAMESSLogFile ()
Assignment.
const GAMESSLogFile &	operator= (const GAMESSLogFile &rhs) throw (Exception::FileNotFound)
Reading and Writing of Kernel Logastructures
virtual bool	write (const Molecule &molecule) throw (File::CannotWrite)
virtual bool	write (const System &molecule) throw (File::CannotWrite)
virtual Molecule *	read () throw (Exception::ParseError)
virtual bool	read (System &system) throw (Exception::ParseError)
Accessors
void	newMolecule ()
void	setMoleculeName (char *name)
void	insertAtom (const String &element, float charge, float x, float y, float z)
void	insertBond (Index a1, Index a2)
void	clearBonds ()
void	setCurrentCharge (float charge)
void	setUnitConversionFactor (float factor)
void	addCoefficient (float coefficient)
void	initializeBasisSet ()
QMBasisSet &	getBasisSet ()
const QMBasisSet &	getBasisSet () const
void	addBasisOption (const String &key, const String &value)
String	getBasisOption (const String &key)
Public Attributes
Index	current_atom
Index	current_set
Index	current_coefficient_line
Size	basis_size
bool	molecule_already_defined
System *	system
Static Public Attributes
static State	state
Protected Member Functions
virtual void	initRead_ ()
Protected Attributes
Molecule *	molecule_
float	factor_
splitValenceSet	qmbs_
StringHashMap< String >	basis_options_

Detailed Description

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

Constructor & Destructor Documentation

BALL::GAMESSLogFile::GAMESSLogFile ( )

Default constructor

BALL::GAMESSLogFile::GAMESSLogFile ( const GAMESSLogFile & file ) throw (Exception::FileNotFound)

Copy constructor

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

Detailed constructor

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

Destructor

Member Function Documentation

void BALL::GAMESSLogFile::addBasisOption	(	const String &	key,
		const String &	value
	)

void BALL::GAMESSLogFile::addCoefficient ( float coefficient )

void BALL::GAMESSLogFile::clearBonds ( )

String BALL::GAMESSLogFile::getBasisOption ( const String & key )

const QMBasisSet& BALL::GAMESSLogFile::getBasisSet ( ) const

QMBasisSet& BALL::GAMESSLogFile::getBasisSet ( )

void BALL::GAMESSLogFile::initializeBasisSet ( )

virtual void BALL::GAMESSLogFile::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::GAMESSLogFile::insertAtom	(	const String &	element,
		float	charge,
		float	x,
		float	y,
		float	z
	)

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

void BALL::GAMESSLogFile::newMolecule ( )

const GAMESSLogFile& BALL::GAMESSLogFile::operator= ( const GAMESSLogFile & rhs ) throw (Exception::FileNotFound)

Assignment operator.

virtual bool BALL::GAMESSLogFile::read ( System & system ) throw (Exception::ParseError) [virtual]

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

Reimplemented from BALL::GenericMolFile.

virtual Molecule* BALL::GAMESSLogFile::read ( ) throw (Exception::ParseError) [virtual]

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

Reimplemented from BALL::GenericMolFile.

void BALL::GAMESSLogFile::setCurrentCharge ( float charge )