OBNasaThermoData Class Reference

Thermodynamic data in old style NASA polynomial form for OBMol. More...

#include <openbabel/kinetics.h>

Inheritance diagram for OBNasaThermoData:

List of all members.

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

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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.

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Constructor & Destructor Documentation

OBNasaThermoData

(

)

[inline]

Referenced by OBNasaThermoData::Clone().

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Member Function Documentation

virtual OBGenericData* Clone

(

OBBase *

parent )

const [inline, virtual]

Reimplemented from OBGenericData.

double GetCoeff

(

unsigned

n )

const [inline]

void SetCoeff	(	unsigned	n,
		const double	val
	)		[inline]

double GetLoT

(

)

const [inline]

double GetMidT

(

)

const [inline]

double GetHiT

(

)

const [inline]

void SetLoT

(

double

val )

[inline]

void SetMidT

(

double

val )

[inline]

void SetHiT

(

double

val )

[inline]

char GetPhase

(

)

const [inline]

void SetPhase

(

char

ph )

[inline]

void SetAttribute

(

const std::string &

v )

[inline, inherited]

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

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

void SetOrigin

(

const DataOrigin

s )

[inline, inherited]

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

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

virtual const std::string& GetAttribute

(

)

const [inline, virtual, inherited]

Returns:

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

Referenced by OBMoleculeFormat::MakeCombinedMolecule().

unsigned int GetDataType

(

)

const [inline, inherited]

Returns:

the data type for this object as defined in OBGenericDataType

virtual const std::string& GetValue

(

)

const [inline, virtual, inherited]

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

Reimplemented in OBCommentData, and OBPairData.

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

virtual DataOrigin GetOrigin

(

)

const [inline, virtual, inherited]

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Member Data Documentation

double Coeffs[14] [protected]

Referenced by OBNasaThermoData::GetCoeff(), and OBNasaThermoData::SetCoeff().

double LoT [protected]

Referenced by OBNasaThermoData::GetLoT(), and OBNasaThermoData::SetLoT().

double MidT [protected]

Referenced by OBNasaThermoData::GetMidT(), and OBNasaThermoData::SetMidT().

double HiT [protected]

Referenced by OBNasaThermoData::GetHiT(), and OBNasaThermoData::SetHiT().

char phase [protected]

Referenced by OBNasaThermoData::GetPhase(), and OBNasaThermoData::SetPhase().

std::string _attr [protected, inherited]

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

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

unsigned int _type [protected, inherited]

attribute type -- declared for each subclass

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

DataOrigin _source [protected, inherited]

source of data for accounting

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

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

• kinetics.h