Detailed Description

Castela vibrational relaxation rate implementation.

Maps the Castela coefficients onto the common internal representation using

\[A = R/p_0,\qquad b = 1,\qquad C0 = 18.42 + a_k b_k,\qquad C13 = -a_k. \]

The remaining temperature-dependent coefficients are zero.

Definition at line 32 of file CastelaVibrationalRelaxationRate.h.

Public Member Functions
	CastelaVibrationalRelaxationRate (double a, double b, double referencePressure=OneAtm)
	CastelaVibrationalRelaxationRate (const AnyMap &node, const UnitStack &rate_units={})
void	setParameters (const AnyMap &node, const UnitStack &rate_units) override
	Set parameters.
unique_ptr< MultiRateBase >	newMultiRate () const override
	Create a rate evaluator for reactions of a particular derived type.
const string	type () const override
	String identifying reaction rate specialization.
Public Member Functions inherited from VibrationalRelaxationRate
void	setParameters (const AnyMap &node, const UnitStack &rate_units) override
	Set parameters.
void	setContext (const Reaction &rxn, const Kinetics &kin) override
	Set context of reaction rate evaluation.
double	evalFromStruct (const VibrationalRelaxationData &shared_data) const
double	ddTScaledFromStruct (const VibrationalRelaxationData &shared_data) const
	Evaluate the scaled temperature derivative.
void	check (const string &equation) override
	Check basic syntax and settings of reaction rate expression.
void	validate (const string &equation, const Kinetics &kin) override
	Validate the reaction rate expression.
Public Member Functions inherited from ReactionRate
	ReactionRate (const ReactionRate &other)
ReactionRate &	operator= (const ReactionRate &other)
virtual const string	subType () const
	String identifying sub-type of reaction rate specialization.
AnyMap	parameters () const
	Return the parameters such that an identical Reaction could be reconstructed using the newReaction() function.
const Units &	conversionUnits () const
	Get the units for converting the leading term in the reaction rate expression.
virtual void	setRateUnits (const UnitStack &rate_units)
	Set the units of the reaction rate expression.
size_t	rateIndex () const
	Reaction rate index within kinetics evaluator.
void	setRateIndex (size_t idx)
	Set reaction rate index within kinetics evaluator.
double	eval (double T)
	Evaluate reaction rate based on temperature.
double	eval (double T, double extra)
	Evaluate reaction rate based on temperature and an extra parameter.
double	eval (double T, span< const double > extra)
	Evaluate reaction rate based on temperature and an extra vector parameter.
bool	valid () const
	Get flag indicating whether reaction rate is set up correctly.
bool	compositionDependent ()
	Boolean indicating whether rate has compositional dependence.
void	setCompositionDependence (bool comp_dep)
	Set rate compositional dependence.

Protected Member Functions
void	getRateParameters (AnyMap &rateNode) const override
	Store the model-specific coefficients in the rate-constant node.
Protected Member Functions inherited from VibrationalRelaxationRate
	VibrationalRelaxationRate ()
	Default constructor.
	VibrationalRelaxationRate (double A, double b, double C0, double C13, double Cm, double m, double Cn, double n)
	Construct from the common internal representation.
void	getParameters (AnyMap &node) const override
	Write the fields shared by all vibrational relaxation rates, then delegate the model-specific rate-constant entries to getRateParameters().
void	getPreExponentialFactor (AnyMap &rateNode) const

Private Attributes
double	m_castela_a = 0.0
	Castela coefficient a.
double	m_castela_b = 0.0
	Castela coefficient b.
double	m_referencePressure = OneAtm
	Reference pressure.

Additional Inherited Members
Static Protected Member Functions inherited from VibrationalRelaxationRate
static void	requireKeys (const AnyMap &node, const string &rateType, const string &where, std::initializer_list< string > keys)
static void	forbidKeys (const AnyMap &node, const string &rateType, const string &where, std::initializer_list< string > keys)
Protected Attributes inherited from VibrationalRelaxationRate
double	m_A = NAN
	Pre-exponential constant for the reaction rate.
double	m_b = NAN
	Temperature exponent for the reaction rate.
double	m_C0 = 0.0
	Dimensionless constant in the exponential.
double	m_C13 = 0.0
	Coefficient multiplying \( T^{-1/3} \).
double	m_Cm = 0.0
	Coefficient multiplying \( T^{-m} \).
double	m_m = 1.0
	Temperature exponent used by the Cm term.
double	m_Cn = 0.0
	Coefficient multiplying \( T^{-n} \).
double	m_n = 1.0
	Temperature exponent used by the Cn term.
Protected Attributes inherited from ReactionRate
AnyMap	m_input
	Input data used for specific models.
size_t	m_rate_index = npos
	Index of reaction rate within kinetics evaluator.
bool	m_valid = false
	Flag indicating whether reaction rate is set up correctly.
bool	m_composition_dependent_rate = false
	Flag indicating composition dependent rate.
Units	m_conversion_units {0.}
	Units of the leading term in the reaction rate expression.