OBPhModel Class Reference

Corrections for pH used by OBMol::CorrectForPH(). More...

#include <phmodel.h>

Inheritance diagram for OBPhModel:


Public Member Functions
	OBPhModel ()
	~OBPhModel ()
void	ParseLine (const char *)
	Specified by particular table classes (parses an individual data line).
unsigned int	GetSize ()
	Returns: the number of chemical transformations
void	AssignSeedPartialCharge (OBMol &)
void	CorrectForPH (OBMol &)
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().
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

Corrections for pH used by OBMol::CorrectForPH().

OBPhModel ( )

~OBPhModel ( )

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 AssignSeedPartialCharge ( OBMol & )

void CorrectForPH ( OBMol & )

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: