OBBondTyper Class Reference

#include <openbabel/bondtyper.cpp>

Inheritance diagram for OBBondTyper:

Public Member Functions
	OBBondTyper ()
	~OBBondTyper ()
void	Init ()
void	SetReadDirectory (char *dir)
void	SetEnvironmentVariable (char *var)
OBBondTyper Database Utilities
void	ParseLine (const char *)
size_t	GetSize ()
Bond Perception Routines
void	AssignFunctionalGroupBonds (OBMol &mol)

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

Detailed Description

Assigns bond types for file formats without bond information.

The OBBondTyper class is designed to read in a list of bond typing rules and apply them to molecules. It is called from the OBMol::PerceiveBondOrders() method.

Constructor & Destructor Documentation

OBBondTyper()

OBBondTyper

(

)

~OBBondTyper()

~OBBondTyper

(

)

Member Function Documentation

ParseLine()

void ParseLine ( const char *  )

virtual

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

Reimplemented from OBGlobalDataBase.

GetSize()

size_t GetSize ( )

inlinevirtual

Returns

the size of the database (for error checking)

Reimplemented from OBGlobalDataBase.

AssignFunctionalGroupBonds()

void AssignFunctionalGroupBonds

(

OBMol &

mol

)

Assign bonds to functional groups based on the bond typer database.

Init()

void Init ( )

inherited

Read in the data file, falling back as needed.

Referenced by OBRotorList::Init().

SetReadDirectory()

void SetReadDirectory ( char *  dir )

inlineinherited

Set the directory before calling Init()

SetEnvironmentVariable()

void SetEnvironmentVariable ( char *  var )

inlineinherited

Set the environment variable to use before calling Init()

Member Data Documentation

_init

bool _init

protectedinherited

Whether the data been read already.

_dataptr

const char* _dataptr

protectedinherited

Default data table if file is unreadable.

_filename

std::string _filename

protectedinherited

File to search for.

_dir

std::string _dir

protectedinherited

Data directory for file if _envvar fails.

_subdir

std::string _subdir

protectedinherited

Subdirectory (if using environment variable)

_envvar

std::string _envvar

protectedinherited

Environment variable to check first.

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

• bondtyper.h
• bondtyper.cpp