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

#include <BALL/FORMAT/CIFFile.h>

Inheritance diagram for BALL::CIFFile:

[legend]

List of all members.

Classes
class	Datablock
class	Datacontent
class	Item
class	SaveFrame
struct	State
Public Member Functions
Constructors and Destructors
	CIFFile ()
	CIFFile (const String &filename, File::OpenMode open_mode=std::ios::in)
virtual	~CIFFile ()
Reading and Writing of Crytallographic Information
virtual bool	write ()
virtual bool	read ()
Accessors
void	inSafeframe (const char *name)
void	inItem (const char *name)
void	inDatablock (const char *name)
void	insertDatablock (const Datablock &datablock)
const Datablock &	getDatablock (const String &name) const
Datablock &	getDatablock (const String &name)
bool	hasDatablock (const String &name) const
void	setMolecule (Molecule *molecule)
void	clearParameters ()
Static Public Attributes
static State	state
Protected Member Functions
virtual void	initRead_ ()
Protected Attributes
Molecule *	molecule_
String	current_datablock_
String	current_saveframe_
String	current_item_
StringHashMap< Index >	datablocks_hash_
vector< Datablock >	datablocks_

---

Detailed Description

CIF file class. This class enables BALL to read and write input and output CIF files for the NMR shift application.

Definition at line 32 of file CIFFile.h.

---

Constructor & Destructor Documentation

BALL::CIFFile::CIFFile

(

)

Default constructor

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

Detailed constructor

Exceptions:

Exception::FileNotFound

if the file could not be opened

virtual BALL::CIFFile::~CIFFile

(

)

[virtual]

Destructor

---

Member Function Documentation

void BALL::CIFFile::clearParameters

(

)

Datablock& BALL::CIFFile::getDatablock

(

const String &

name

)

const Datablock& BALL::CIFFile::getDatablock

(

const String &

name

)

const

bool BALL::CIFFile::hasDatablock

(

const String &

name

)

const

void BALL::CIFFile::inDatablock

(

const char *

name

)

void BALL::CIFFile::inItem

(

const char *

name

)

virtual void BALL::CIFFile::initRead_

(

)

[protected, virtual]

void BALL::CIFFile::inSafeframe

(

const char *

name

)

void BALL::CIFFile::insertDatablock

(

const Datablock &

datablock

)

virtual bool BALL::CIFFile::read

(

)

[virtual]

Read a CIFFile.

Exceptions:

Exception::ParseError

if a syntax error was encountered

Reimplemented in BALL::NMRStarFile.

void BALL::CIFFile::setMolecule

(

Molecule *

molecule

)

virtual bool BALL::CIFFile::write

(

)

[virtual]

Write a CIFFile.

Exceptions:

File::CannotWrite

if writing to the file failed

---

Member Data Documentation

String BALL::CIFFile::current_datablock_ [protected]

Definition at line 276 of file CIFFile.h.

String BALL::CIFFile::current_item_ [protected]

Definition at line 278 of file CIFFile.h.

String BALL::CIFFile::current_saveframe_ [protected]

Definition at line 277 of file CIFFile.h.

vector<Datablock> BALL::CIFFile::datablocks_ [protected]

Definition at line 281 of file CIFFile.h.

StringHashMap<Index> BALL::CIFFile::datablocks_hash_ [protected]

Definition at line 280 of file CIFFile.h.

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

Definition at line 274 of file CIFFile.h.

State BALL::CIFFile::state [static]

Definition at line 269 of file CIFFile.h.