OBAtomicHeatOfFormationTable Class Reference

#include <openbabel/data.h>

Inheritance diagram for OBAtomicHeatOfFormationTable:

Public Member Functions
	OBAtomicHeatOfFormationTable (void)
	~OBAtomicHeatOfFormationTable ()
size_t	GetSize ()
void	ParseLine (const char *)
int	GetHeatOfFormation (std::string elem, int charge, std::string method, double T, double *dhof0, double *dhofT, double *S0T)
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

Atomic Heat of Formation Table.

Contributions of atoms to Enthalpy of Formation calculations performed in Gaussian, using the G2/G3/G4 or CBS-QB3 methods respectively. The energies produced by Gaussian have to be corrected according to their document on Thermochemistry with Gaussian. The data in the file BABEL_DATA/atomization_energies.txt supplies this information based on single atom calculations with Gaussian and the appropriate method and experimental data from Curtiss et al., J. Chem. Phys. 106 (1997) 1063-1079.

Constructor & Destructor Documentation

OBAtomicHeatOfFormationTable()

OBAtomicHeatOfFormationTable

(

void

)

Constructor.

~OBAtomicHeatOfFormationTable()

~OBAtomicHeatOfFormationTable ( )

inline

Destructor.

Member Function Documentation

GetSize()

size_t GetSize ( )

inlinevirtual

Returns

the number of elements in the Atomic Heat Of Formation table

Reimplemented from OBGlobalDataBase.

ParseLine()

void ParseLine ( const char *  line )

virtual

Read one line in the file and parse it.

Parameters

Unnamed

the line to be parsed

Reimplemented from OBGlobalDataBase.

GetHeatOfFormation()

int GetHeatOfFormation	(	std::string	elem,
		int	charge,
		std::string	method,
		double	T,
		double *	dhof0,
		double *	dhofT,
		double *	S0T
	)

Extract heat of formation and entropy for an atom.

Parameters

elem	The chemical element we're looking for
charge	At this formal charge
method	The method used for computing/measuring
T	The temperature
dhof0	The output energy at 0K
dhof1	The output energy at T
S0T	The entropy at T (it is 0 at 0K)

Returns

1 if the contribution to the Heat of Formation for this atom is known at temperature T. If 1 the values including all corrections are returned in the dhof variable.

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:

• data.h
• data.cpp