OBNasaThermoData Class Reference

#include <openbabel/kinetics.h>

Inheritance diagram for OBNasaThermoData:

Public Member Functions
	OBNasaThermoData ()
virtual OBGenericData *	Clone (OBBase *parent) const
double	GetCoeff (unsigned n) const
void	SetCoeff (unsigned n, const double val)
double	GetLoT () const
double	GetMidT () const
double	GetHiT () const
void	SetLoT (double val)
void	SetMidT (double val)
void	SetHiT (double val)
char	GetPhase () const
void	SetPhase (char ph)
void	SetAttribute (const std::string &v)
void	SetOrigin (const DataOrigin s)
virtual const std::string &	GetAttribute () const
unsigned int	GetDataType () const
virtual const std::string &	GetValue () const
virtual DataOrigin	GetOrigin () const

Protected Attributes
double	Coeffs [14]
double	LoT
double	MidT
double	HiT
char	phase
std::string	_attr
unsigned int	_type
DataOrigin	_source

Detailed Description

Thermodynamic data in old style NASA polynomial form for OBMol.

This is a venerable data format used to describe specific heats, enthalpies and entropies, particularly in the gas phase and at high temperatures. There is a standard datafile with fixed format (for punched cards!) which can be read and written to this OBMol extension using the thermo format. It is also used in chemkin format and in cmlreact format For a brief description of the meaning of the coefficients see http://www.me.berkeley.edu/gri_mech/data/nasa_plnm.html The first 7 coefficients are for the high temperature range MidT to HiT; and the second 7 are for the low temperature range LoT to MidT Note that there is a more modern NASA polynomial with more terms, which is not supported here.

Constructor & Destructor Documentation

OBNasaThermoData()

OBNasaThermoData ( )

inline

Member Function Documentation

Clone()

virtual OBGenericData* Clone ( OBBase *  parent ) const

inlinevirtual

Reimplemented from OBGenericData.

GetCoeff()

double GetCoeff ( unsigned  n ) const

inline

SetCoeff()

void SetCoeff ( unsigned  n, const double  val  )

inline

GetLoT()

double GetLoT ( ) const

inline

GetMidT()

double GetMidT ( ) const

inline

GetHiT()

double GetHiT ( ) const

inline

SetLoT()

void SetLoT ( double  val )

inline

SetMidT()

void SetMidT ( double  val )

inline

SetHiT()

void SetHiT ( double  val )

inline

GetPhase()

char GetPhase ( ) const

inline

SetPhase()

void SetPhase ( char  ph )

inline

SetAttribute()

void SetAttribute ( const std::string &  v )

inlineinherited

Set the attribute (key), which can be used to retrieve this data.

Referenced by OBGastChrg::AssignPartialCharges(), OpenBabel::ComparePairSecond(), OBMol::DoTransformations(), OBMol::FindLSSR(), OBMol::FindSSSR(), OBForceField::GetAtomTypes(), OBMol::GetFormula(), OBMol::GetLSSR(), OBForceField::GetPartialCharges(), OBMol::GetSSSR(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

SetOrigin()

void SetOrigin ( const DataOrigin  s )

inlineinherited

Set the origin of this data, which can be used to filter the data.

Referenced by OBGastChrg::AssignPartialCharges(), OpenBabel::ComparePairSecond(), OBMol::DoTransformations(), OBMol::FindAngles(), OBMol::FindLSSR(), OBMol::FindSSSR(), OBMol::FindTorsions(), OBMol::GetFormula(), OBMol::GetLSSR(), OBMol::GetSSSR(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

GetAttribute()

virtual const std::string& GetAttribute ( ) const

inlinevirtualinherited

Returns

The attribute (key), which can be used to retrieve this data

Referenced by OpenBabel::extract_thermochemistry(), and OBMoleculeFormat::MakeCombinedMolecule().

GetDataType()

unsigned int GetDataType ( ) const

inlineinherited

Returns

the data type for this object as defined in OBGenericDataType

GetValue()

virtual const std::string& GetValue ( ) const

inlinevirtualinherited

Base class returns a default value (the attribute type) but should never be called.

Reimplemented in OBPairData, and OBCommentData.

Referenced by OBDepict::AddAtomLabels(), OBDepict::DrawMolecule(), OBDescriptor::FilterCompare(), and OBDescriptor::GetValues().

GetOrigin()

virtual DataOrigin GetOrigin ( ) const

inlinevirtualinherited

Member Data Documentation

Coeffs

double Coeffs[14]

protected

LoT

double LoT

protected

MidT

double MidT

protected

HiT

double HiT

protected

phase

char phase

protected

_attr

std::string _attr

protectedinherited

attribute tag (e.g., "UnitCell", "Comment" or "Author")

Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().

_type

unsigned int _type

protectedinherited

attribute type – declared for each subclass

Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().

_source

DataOrigin _source

protectedinherited

source of data for accounting

Referenced by OBConformerData::operator=(), OBSymmetryData::operator=(), OBTorsionData::operator=(), and OBAngleData::operator=().

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

• kinetics.h