OBBondTyper Class Reference

Assigns bond types for file formats without bond information. More...

#include <bondtyper.h>

Inheritance diagram for OBBondTyper:


Public Member Functions
	OBBondTyper ()
	~OBBondTyper ()
void	Init ()
	Read in the data file, falling back as needed.
void	SetReadDirectory (char *dir)
	Set the directory before calling Init().
void	SetEnvironmentVariable (char *var)
	Set the environment variable to use before calling Init().
OBBondTyper Database Utilities
void	ParseLine (const char *)
	Specified by particular table classes (parses an individual data line).
unsigned int	GetSize ()
	Returns: the size of the database (for error checking)
Bond Perception Routines
void	AssignFunctionalGroupBonds (OBMol &mol)
	Assign bonds to functional groups based on the bond typer database.
Protected Attributes
bool	_init
	whether the data been read already
const char *	_dataptr
	default data table if file is unreadable
std::string	_filename
	file to search for
std::string	_dir
	data directory for file if _envvar fails
std::string	_subdir
	subdirectory (if using environment variable)
std::string	_envvar
	environment variable to check first

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.

OBBondTyper ( )

~OBBondTyper ( )

void ParseLine ( const char * buffer ) [virtual]

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

Reimplemented from OBGlobalDataBase.

unsigned int GetSize ( ) [inline, virtual]

Reimplemented from OBGlobalDataBase.

void AssignFunctionalGroupBonds ( OBMol & mol )

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

void Init ( ) [inherited]

Read in the data file, falling back as needed.

void SetReadDirectory ( char * dir ) [inline, inherited]

Set the directory before calling Init().

void SetEnvironmentVariable ( char * var ) [inline, inherited]

Set the environment variable to use before calling Init().

bool _init [protected, inherited]

whether the data been read already

const char* _dataptr [protected, inherited]

default data table if file is unreadable

std::string _filename [protected, inherited]

file to search for

std::string _dir [protected, inherited]

data directory for file if _envvar fails

std::string _subdir [protected, inherited]

subdirectory (if using environment variable)

std::string _envvar [protected, inherited]

environment variable to check first

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