#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 ()

Public Member Functions inherited from BALL::GenericMolFile
	GenericMolFile ()

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

virtual	~GenericMolFile ()

const GenericMolFile &	operator= (const GenericMolFile &rhs)

virtual GenericMolFile &	operator>> (System &system)

virtual GenericMolFile &	operator<< (const System &system)

virtual GenericMolFile &	operator>> (Molecule &molecule)

virtual GenericMolFile &	operator<< (const Molecule &molecule)

Public Member Functions inherited from BALL::LineBasedFile
	LineBasedFile ()
	Default constructor. More...

	LineBasedFile (const String &filename, File::OpenMode open_mode=std::ios::in, bool trim_whitespaces=false)

void	clear ()

bool	operator== (const LineBasedFile &f)

bool	operator!= (const LineBasedFile &f)

const LineBasedFile &	operator= (const LineBasedFile &file)

Position	getLineNumber () const
	Get the last line number in the file. More...

const String &	getLine () const
	Return the current line. More...

String &	getLine ()
	Return the current line. More...

bool	readLine ()

bool	skipLines (Size number=1)

bool	search (const String &text, bool return_to_start=false)

bool	search (const String &text, const String &stop, bool return_to_start=false)

bool	gotoLine (Position line_number)

void	rewind ()

void	test (const char *file, int line, bool condition, const String &msg) const

String	getField (Index pos=0, const String &quotes="", const String &delimiters=String::CHARACTER_CLASS__WHITESPACE) const

bool	startsWith (const String &text) const
	Test if the current line starts with text. More...

bool	has (const String &text) const
	Return true if the current line contains text. More...

Index	switchString (const std::vector< String > &data) const

bool	parseColumnFormat (const char format, Position index, Size length, void arg)

void	enableTrimWhitespaces (bool state)
	Set wheter leading and trailing whitespaces in lines shall be removed. More...

bool	trimWhiteSpacesEnabled () const

Public Member Functions inherited from BALL::File
	File ()

	File (const String &name, OpenMode open_mode=std::ios::in)

virtual	~File ()

bool	isValid () const

bool	open (const String &name, File::OpenMode open_mode=std::ios::in)

bool	reopen ()

bool	reopen (File::OpenMode open_mode)

void	close ()

const String &	getName () const

void	setName (const String &name)

const String &	getOriginalName () const

Size	getSize ()

File::OpenMode	getOpenMode () const

Type	getType (bool trace_link) const

bool	copyTo (const String &destination_name, Size buffer_size=4096)

bool	moveTo (const String &destination_name)

bool	remove ()

bool	renameTo (const String &new_path)

bool	truncate (Size size=0)

std::fstream &	getFileStream ()

TransformationManager &	getTransformationManager ()

const TransformationManager &	getTransformationManager () const

bool	operator== (const File &file) const

bool	operator!= (const File &file) const

bool	isOpen () const

bool	isClosed () const

bool	isAccessible () const

bool	isCanonized () const

bool	isReadable () const

bool	isWritable () const

bool	isExecutable () const

Static Public Attributes
static State	state

Protected Member Functions
virtual void	initRead_ ()

Protected Member Functions inherited from BALL::GenericMolFile
virtual void	initWrite_ ()

Protected Attributes
Molecule *	molecule_

String	current_block_

StringHashMap< block >	blocks_

String	symmetry_group_

Additional Inherited Members
Public Types inherited from BALL::File
typedef std::ios::openmode	OpenMode

enum	Transformation { TRANSFORMATION__EXEC = 1, TRANSFORMATION__FILTER = 2, TRANSFORMATION__URL = 3 }

enum	Type { TYPE__UNKNOWN = 0, TYPE__DIRECTORY = 1, TYPE__CHAR_SPECIAL_FILE = 2, TYPE__BLOCK_SPECIAL_FILE = 3, TYPE__REGULAR_FILE = 4, TYPE__SYMBOLIC_LINK = 5, TYPE__SOCKET = 6, TYPE__FIFO_SPECIAL_FILE = 7 }

Static Public Member Functions inherited from BALL::File
static Size	getSize (String name)

static Type	getType (String name, bool trace_link)

static bool	copy (String source_name, String destination_name, Size buffer_size=4096)

static bool	move (const String &source_name, const String &destination_name)

static bool	remove (String name)

static bool	rename (String old_path, String new_path)

static bool	truncate (String path, Size size=0)

static bool	createTemporaryFilename (String &temporary, const String &suffix=".TMP")

static void	enableTransformation (Transformation transformation)

static void	disableTransformation (Transformation transformation)

static bool	isTransformationEnabled (Transformation transformation)

static void	registerTransformation (const String &pattern, const String &exec)

static void	unregisterTransformation (const String &pattern)

static bool	isAccessible (String name)

static bool	isReadable (String name)

static bool	isWritable (String name)

static bool	isExecutable (String name)

Static Protected Attributes inherited from BALL::File
static HashSet< String >	created_temp_filenames_

static TransformationManager	transformation_manager_

static Size	transformation_methods_

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 ( )

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

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

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

virtual void BALL::GAMESSDatFile::initRead_ ( )

protectedvirtual

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 char *	key,
		const char *	value
	)

void BALL::GAMESSDatFile::insertBlockedData	(	const String &	key,
		const String &	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 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.

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.

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

virtual bool BALL::GAMESSDatFile::write ( const Molecule & molecule )

virtual

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

Exceptions

File::CannotWrite if writing to the file failed

Reimplemented from BALL::GenericMolFile.

virtual bool BALL::GAMESSDatFile::write ( const System & molecule )

virtual

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

Exceptions

File::CannotWrite if writing to the file failed

Reimplemented from BALL::GenericMolFile.

Member Data Documentation

StringHashMap<block> BALL::GAMESSDatFile::blocks_

protected

Definition at line 143 of file GAMESSDatFile.h.

String BALL::GAMESSDatFile::current_block_

protected

Definition at line 142 of file GAMESSDatFile.h.

Molecule* BALL::GAMESSDatFile::molecule_

protected

Definition at line 140 of file GAMESSDatFile.h.

State BALL::GAMESSDatFile::state

static

Definition at line 135 of file GAMESSDatFile.h.

String BALL::GAMESSDatFile::symmetry_group_

protected

Definition at line 144 of file GAMESSDatFile.h.

Classes

Public Member Functions

Static Public Attributes

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation