#include <BALL/FORMAT/KCFFile.h>

Inheritance diagram for BALL::KCFFile:

Public Types
Type definitions
typedef HashMap< const Atom *, Position >	AtomIndexMap

typedef HashMap< Position, Atom * >	IndexAtomMap

Public Member Functions
Constructors and Destructors
	KCFFile ()

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

virtual	~KCFFile ()

Reading and Writing of Kernel Datastructures
virtual bool	write (const Molecule &molecule)

virtual bool	write (const System &system)

virtual bool	read (System &system)

virtual Molecule *	read ()

const KCFFile &	operator= (const KCFFile &file)

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
Constants
static const char *	ENTRY_TAG

static const char *	NODE_TAG

static const char *	EDGE_TAG

static const char *	DELIMITER_TAG

static const char *	CONTINUED_LINE

Protected Member Functions
bool	readENTRY_ (Molecule &mol)

bool	readNODE_ (Molecule &mol, IndexAtomMap &index_to_atom)

bool	readEDGE_ (IndexAtomMap &index_to_atom)

bool	readDELIMITER_ ()

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

virtual void	initWrite_ ()

Additional Inherited Members
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)

Protected Attributes inherited from BALL::LineBasedFile
String	line_
	buffer for the line in use More...

Position	line_number_
	line number in the file More...

bool	trim_whitespaces_

vector< char >	line_buffer_
	buffer for the line More...

vector< char >	col_buffer_
	buffer for column parsing More...

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

static TransformationManager	transformation_manager_

static Size	transformation_methods_

Detailed Description

KEGG KCF file class. This class reads and writes KEGG (Kyoto Encyclopedia of Genes and Genomes) KCF (KEGG Chemical Function) files.

Definition at line 27 of file KCFFile.h.

Member Typedef Documentation

typedef HashMap<const Atom*, Position> BALL::KCFFile::AtomIndexMap

Definition at line 43 of file KCFFile.h.

typedef HashMap<Position, Atom*> BALL::KCFFile::IndexAtomMap

Definition at line 44 of file KCFFile.h.

Constructor & Destructor Documentation

BALL::KCFFile::KCFFile ( )

Default constructor

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

Detailed constructor

Exceptions

Exception::FileNotFound if the file could not be opened

virtual BALL::KCFFile::~KCFFile ( )

virtual

Destructor

Member Function Documentation

const KCFFile& BALL::KCFFile::operator= ( const KCFFile & file )

virtual bool BALL::KCFFile::read ( System & system )

virtual

Read a system from a KCF File. Each molecule in the file is stored as an individual instance of Molecule within the system. Previous contents of the system are erased.

Exceptions

Exception::ParseError if a syntax error was encountered

Reimplemented from BALL::GenericMolFile.

virtual Molecule* BALL::KCFFile::read ( )

virtual

Read a single molecule from the file If unscuccesful, a NULL pointer is returned.

Exceptions

Exception::ParseError if a syntax error was encountered

Reimplemented from BALL::GenericMolFile.

bool BALL::KCFFile::readDELIMITER_ ( )

protected

bool BALL::KCFFile::readEDGE_ ( IndexAtomMap & index_to_atom )

protected

bool BALL::KCFFile::readENTRY_ ( Molecule & mol )

protected

bool BALL::KCFFile::readNODE_	(	Molecule &	mol,
		IndexAtomMap &	index_to_atom
	)

protected

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

virtual

Write a molecule to a KCF file.

Exceptions

File::CannotWrite if writing to the file failed

Reimplemented from BALL::GenericMolFile.

virtual bool BALL::KCFFile::write ( const System & system )

virtual

Write a system to the KCF file. Each Molecule in the system is written as distinct molecule in the KCF file.

Exceptions

File::CannotWrite if writing to the file failed

Reimplemented from BALL::GenericMolFile.

Member Data Documentation

const char* BALL::KCFFile::CONTINUED_LINE

static

Definition at line 38 of file KCFFile.h.

const char* BALL::KCFFile::DELIMITER_TAG

static

Definition at line 37 of file KCFFile.h.

const char* BALL::KCFFile::EDGE_TAG

static

Definition at line 36 of file KCFFile.h.

const char* BALL::KCFFile::ENTRY_TAG

static

Definition at line 34 of file KCFFile.h.

const char* BALL::KCFFile::NODE_TAG

static

Definition at line 35 of file KCFFile.h.

Public Types

Public Member Functions

Static Public Attributes

Protected Member Functions

Additional Inherited Members

Detailed Description

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation