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 *)
unsigned int	GetSize ()
void	AssignSeedPartialCharge (OBMol &)
void	CorrectForPH (OBMol &)
void	Init ()
void	SetReadDirectory (char *dir)
void	SetEnvironmentVariable (char *var)
Protected Attributes
bool	_init
const char *	_dataptr
std::string	_filename
std::string	_dir
std::string	_subdir
std::string	_envvar

Detailed Description

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

OBPhModel ( )

~OBPhModel ( )

void ParseLine ( const char * ) [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: