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

#include <BALL/FORMAT/GAMESSDatFile.h>

Inheritance diagram for BALL::GAMESSDatFile:

List of all members.

Classes
class	block
struct	State
Public Member Functions
Constructors and Destructors
	GAMESSDatFile ()
	GAMESSDatFile (const GAMESSDatFile &file) throw (Exception::FileNotFound)
	GAMESSDatFile (const String &filename, File::OpenMode open_mode=std::ios::in) throw (Exception::FileNotFound)
virtual	~GAMESSDatFile ()
Assignment.
const GAMESSDatFile &	operator= (const GAMESSDatFile &rhs) throw (Exception::FileNotFound)
Reading and Writing of Kernel Datastructures
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 (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.

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Constructor & Destructor Documentation

BALL::GAMESSDatFile::GAMESSDatFile

(

)

Default constructor

BALL::GAMESSDatFile::GAMESSDatFile

(

const GAMESSDatFile &

file

)

throw (Exception::FileNotFound)

Copy constructor

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

Detailed constructor

virtual BALL::GAMESSDatFile::~GAMESSDatFile

(

)

[virtual]

Destructor

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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

)

throw (Exception::FileNotFound)

Assignment operator.

virtual bool BALL::GAMESSDatFile::read

(

System &

system

)

throw (Exception::ParseError) [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.

Reimplemented from BALL::GenericMolFile.

virtual Molecule* BALL::GAMESSDatFile::read

(

)

throw (Exception::ParseError) [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.

Reimplemented from BALL::GenericMolFile.

void BALL::GAMESSDatFile::setMoleculeName

(

char *

name

)

virtual bool BALL::GAMESSDatFile::write

(

const System &

molecule

)

throw (File::CannotWrite) [virtual]

Write a system to a GAMESSDatFile. If additional GAMESS - keywords are stored in this class, they will be written as well.

Reimplemented from BALL::GenericMolFile.

virtual bool BALL::GAMESSDatFile::write

(

const Molecule &

molecule

)

throw (File::CannotWrite) [virtual]

Write a molecule to a GAMESSDatFile. If additional GAMESS - keywords are stored in this class, they will be written as well.

Reimplemented from BALL::GenericMolFile.

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Member Data Documentation

StringHashMap<block> BALL::GAMESSDatFile::blocks_ [protected]

String BALL::GAMESSDatFile::current_block_ [protected]

Molecule* BALL::GAMESSDatFile::molecule_ [protected]

State BALL::GAMESSDatFile::state [static]

String BALL::GAMESSDatFile::symmetry_group_ [protected]