BALL  1.4.1
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Classes | Static Public Attributes | Protected Member Functions | Protected Attributes
BALL::CIFFile Class Reference

#include <BALL/FORMAT/CIFFile.h>

Inheritance diagram for BALL::CIFFile:
BALL::File BALL::NMRStarFile

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 DatablockgetDatablock (const String &name) const
DatablockgetDatablock (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

Moleculemolecule_
String current_datablock_
String current_saveframe_
String current_item_
StringHashMap< Indexdatablocks_hash_
vector< Datablockdatablocks_

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

Default constructor

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

Detailed constructor

Exceptions:
Exception::FileNotFoundif the file could not be opened
virtual BALL::CIFFile::~CIFFile ( ) [virtual]

Destructor


Member Function Documentation

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::ParseErrorif 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::CannotWriteif writing to the file failed

Member Data Documentation

Definition at line 276 of file CIFFile.h.

Definition at line 278 of file CIFFile.h.

Definition at line 277 of file CIFFile.h.

Definition at line 281 of file CIFFile.h.

Definition at line 280 of file CIFFile.h.

Definition at line 274 of file CIFFile.h.

Definition at line 269 of file CIFFile.h.

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