OBAtomHOF Class Reference

#include <openbabel/data.h>

Public Member Functions
	OBAtomHOF (std::string element, int charge, std::string method, std::string desc, double T, double value, int multiplicity, std::string unit)
	~OBAtomHOF ()
std::string	Element ()
int	Charge ()
std::string	Method ()
std::string	Desc ()
double	T ()
double	Value ()
int	Multiplicity ()
std::string	Unit ()

Detailed Description

helper class for OBAtomicHeatOfFormationTable

Stores both theoretical and experimental corrections needed to compute the Enthalpy of formation. In order to use these you need to perform Gaussian G2/G3/G4 or CBS-QB3 calculations.

Constructor & Destructor Documentation

OBAtomHOF()

OBAtomHOF ( std::string  element, int  charge, std::string  method, std::string  desc, double  T, double  value, int  multiplicity, std::string  unit  )

inline

Initialize Heat of Formation for atom.

Parameters

element	The element string
charge	The formal charge of the particle (if an ion)
method	The method used for determining the value
desc	Description of the value
T	Temperature
value	The value of the property (energy)
multiplicity	The multiplicity of the atomic system
unit	The (energy) unit

~OBAtomHOF()

~OBAtomHOF ( )

inline

Destructor.

Member Function Documentation

Element()

std::string Element ( )

inline

Return the chemical element.

Charge()

int Charge ( )

inline

Return the formal charge.

Method()

std::string Method ( )

inline

Return the method used for the measurement/calculation.

Desc()

std::string Desc ( )

inline

Return specification of the measurement/calculation type.

T()

double T ( )

inline

Return the temperature.

Value()

double Value ( )

inline

Return the (energy) value.

Multiplicity()

int Multiplicity ( )

inline

Return the multiplicity.

Unit()

std::string Unit ( )

inline

Return the (energy) unit.

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

• data.h