OBRateData Class Reference

#include <openbabel/kinetics.h>

Inheritance diagram for OBRateData:

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

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

Member Enumeration Documentation

rate_type

enum rate_type

Enumerator
A
n
E

reaction_type

enum reaction_type

Enumerator
ARRHENIUS
LINDERMANN
TROE
SRI
THREEBODY

Constructor & Destructor Documentation

OBRateData()

OBRateData ( )

inline

Referenced by OBRateData::Clone().

Member Function Documentation

Clone()

virtual OBGenericData* Clone ( OBBase *  parent ) const

inlinevirtual

Reimplemented from OBGenericData.

GetRate()

double GetRate ( rate_type  n ) const

inline

SetRate()

void SetRate ( rate_type  n, const double  val  )

inline

GetLoRate()

double GetLoRate ( rate_type  n ) const

inline

SetLoRate()

void SetLoRate ( rate_type  n, const double  val  )

inline

GetTroeParam()

double GetTroeParam ( int  n ) const

inline

SetTroeParams()

void SetTroeParams ( int  n, const double  val  )

inline

SetEfficiency()

void SetEfficiency ( std::string  id, double  Eff  )

inline

GetEfficiency()

double GetEfficiency ( std::string  id )

inline

GetNextEff()

bool GetNextEff ( std::string &  id, double &  Eff  )

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

Rates

double Rates[3]

protected

LoRates

double LoRates[3]

protected

TroeParams

double TroeParams[4]

protected

Efficiencies

std::map<std::string,double> Efficiencies

protected

ReactionType

reaction_type ReactionType

_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