OBGlobalDataBase Class Reference

#include <openbabel/data.h>

Inheritance diagram for OBGlobalDataBase:

Public Member Functions
	OBGlobalDataBase ()
virtual	~OBGlobalDataBase ()
void	Init ()
virtual size_t	GetSize ()
void	SetReadDirectory (char *dir)
void	SetEnvironmentVariable (char *var)
virtual void	ParseLine (const char *)

Protected Attributes
bool	_init
const char *	_dataptr
std::string	_filename
std::string	_dir
std::string	_subdir
std::string	_envvar

Detailed Description

Base data table class, handles reading data files.

Base data table class–reads ASCII data files in various formats

1. Checks for the environment variable _envvar (defaults to "BABEL_DATADIR")

• Tries the _subdir directory if defined (def. "data") and then the main directory

1. Checks for the directory _dir (def. determined by the build environment)

• Tries the subdirectory corresponding to this version, then the main directory

1. Reverts to the compiled-in default data

Constructor & Destructor Documentation

OBGlobalDataBase()

OBGlobalDataBase ( )

inline

Constructor.

~OBGlobalDataBase()

virtual ~OBGlobalDataBase ( )

inlinevirtual

Destructor.

Member Function Documentation

Init()

void Init

(

)

Read in the data file, falling back as needed.

Referenced by OBRotorList::Init().

GetSize()

virtual size_t GetSize ( )

inlinevirtual

Returns

the size of the database (for error checking)

Reimplemented in OBResidueData, OBTypeTable, OBAtomicHeatOfFormationTable, OBPhModel, OBRotorRules, OBRingTyper, OBAtomTyper, and OBBondTyper.

SetReadDirectory()

void SetReadDirectory ( char *  dir )

inline

Set the directory before calling Init()

SetEnvironmentVariable()

void SetEnvironmentVariable ( char *  var )

inline

Set the environment variable to use before calling Init()

ParseLine()

virtual void ParseLine ( const char *  )

inlinevirtual

Specified by particular table classes (parses an individual data line)

Reimplemented in OBResidueData, OBTypeTable, OBAtomicHeatOfFormationTable, OBPhModel, OBRotorRules, OBRingTyper, OBAtomTyper, and OBBondTyper.

Member Data Documentation

_init

bool _init

protected

Whether the data been read already.

_dataptr

const char* _dataptr

protected

Default data table if file is unreadable.

_filename

std::string _filename

protected

File to search for.

_dir

std::string _dir

protected

Data directory for file if _envvar fails.

_subdir

std::string _subdir

protected

Subdirectory (if using environment variable)

_envvar

std::string _envvar

protected

Environment variable to check first.

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The documentation for this class was generated from the following files:

• data.h
• data.cpp