OBRateData Class Reference

Holds rate constant data for OBReaction. More...

#include <openbabel/kinetics.h>

Inheritance diagram for OBRateData:

List of all members.

Public Types
enum	rate_type { A, n, E }
enum	reaction_type {   ARRHENIUS = 55555, LINDERMANN, TROE, SRI,   THREEBODY }
Public Member Functions
virtual OBGenericData *	Clone (OBBase *parent) const
	OBRateData ()
double	GetRate (rate_type n) const
void	SetRate (rate_type n, const double val)
double	GetLoRate (rate_type n) const
void	SetLoRate (rate_type n, const double val)
double	GetTroeParam (int n) const
void	SetTroeParams (int n, const double val)
void	SetEfficiency (std::string id, double Eff)
double	GetEfficiency (std::string id)
bool	GetNextEff (std::string &id, double &Eff)
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
Public Attributes
reaction_type	ReactionType
Protected Attributes
double	Rates [3]
double	LoRates [3]
double	TroeParams [4]
std::map< std::string, double >	Efficiencies
std::string	_attr
unsigned int	_type
DataOrigin	_source

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Detailed Description

Holds rate constant data for OBReaction.

The data is in a form used by CHEMKIN, at least the original free versions developed by Sandia Labs. Cantera is a GPL chemical kinetics program with similar capabilities. Used by chemkin format and cml reaction format

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Member Enumeration Documentation

enum rate_type

Enumerator:

A
n
E

enum reaction_type

Enumerator:

ARRHENIUS
LINDERMANN
TROE
SRI
THREEBODY

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Constructor & Destructor Documentation

OBRateData

(

)

[inline]

Referenced by OBRateData::Clone().

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Member Function Documentation

virtual OBGenericData* Clone

(

OBBase *

parent )

const [inline, virtual]

Reimplemented from OBGenericData.

double GetRate

(

rate_type

n )

const [inline]

void SetRate	(	rate_type	n,
		const double	val
	)		[inline]

double GetLoRate

(

rate_type

n )

const [inline]

void SetLoRate	(	rate_type	n,
		const double	val
	)		[inline]

double GetTroeParam

(

int

n )

const [inline]

void SetTroeParams	(	int	n,
		const double	val
	)		[inline]

void SetEfficiency	(	std::string	id,
		double	Eff
	)		[inline]

double GetEfficiency

(

std::string

id )

[inline]

bool GetNextEff	(	std::string &	id,
		double &	Eff
	)		[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 Rates[3] [protected]

Referenced by OBRateData::GetRate(), OBRateData::OBRateData(), and OBRateData::SetRate().

double LoRates[3] [protected]

Referenced by OBRateData::GetLoRate(), OBRateData::OBRateData(), and OBRateData::SetLoRate().

double TroeParams[4] [protected]

Referenced by OBRateData::GetTroeParam(), OBRateData::OBRateData(), and OBRateData::SetTroeParams().

std::map<std::string,double> Efficiencies [protected]

Referenced by OBRateData::GetEfficiency(), OBRateData::GetNextEff(), and OBRateData::SetEfficiency().

reaction_type ReactionType

Referenced by OBRateData::OBRateData().

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