Cantera: ThirdBodyCalc3 Class Reference

Cantera 2.6.0

Calculate and apply third-body effects on reaction rates, including non- unity third-body efficiencies. More...

#include <ThirdBodyCalc.h>

Public Member Functions
void	install (size_t rxnNumber, const std::map< size_t, double > &efficiencies, double default_efficiency, bool mass_action)
	Install reaction that uses third-body effects in ThirdBodyCalc3 manager. More...

void	resizeCoeffs (size_t nSpc, size_t nRxn)
	Resize the sparse coefficient matrix. More...

void	update (const vector_fp &conc, double ctot, double *concm) const
	Update third-body concentrations in full vector. More...

void	multiply (double output, const double concm)
	Multiply output with effective third-body concentration. More...

Eigen::SparseMatrix< double >	derivatives (const double *product)
	Calculate derivatives with respect to species concentrations. More...

void	scale (const double in, double out, double factor) const
	Scale entries involving third-body collider in law of mass action by factor. More...

void	scaleM (const double in, double out, const double *concm, double factor) const
	Scale entries involving third-body collider in rate expression by third-body concentration and factor. More...

bool	empty () const
	Return boolean indicating whether ThirdBodyCalc3 is empty. More...

Protected Attributes
std::vector< size_t >	m_reaction_index
	Indices of reactions that use third-bodies within vector of concentrations. More...

std::vector< size_t >	m_mass_action_index
	Indices within m_reaction_index of reactions that consider third-body effects in the law of mass action. More...

std::vector< size_t >	m_no_mass_action_index
	Indices within m_reaction_index of reactions that consider third-body effects in the rate expression. More...

std::vector< std::vector< size_t > >	m_species
	m_species[i][j] is the index of the j-th species in reaction i. More...

std::vector< vector_fp >	m_eff
	m_eff[i][j] is the efficiency of the j-th species in reaction i. More...

vector_fp	m_default
	The default efficiency for each reaction. More...

std::vector< Eigen::Triplet< double > >	m_efficiencyList
	Sparse efficiency matrix (compensated for defaults) Each triplet corresponds to (reaction index, species index, efficiency) More...

Eigen::SparseMatrix< double >	m_multipliers
	Sparse derivative multiplier matrix. More...

Detailed Description

Calculate and apply third-body effects on reaction rates, including non- unity third-body efficiencies.

Definition at line 88 of file ThirdBodyCalc.h.

Member Function Documentation

◆ install()

void install	(	size_t	rxnNumber,
		const std::map< size_t, double > &	efficiencies,
		double	default_efficiency,
		bool	mass_action
	)

inline

Install reaction that uses third-body effects in ThirdBodyCalc3 manager.

Definition at line 92 of file ThirdBodyCalc.h.

References AssertTrace, ThirdBodyCalc3::m_default, ThirdBodyCalc3::m_eff, ThirdBodyCalc3::m_efficiencyList, ThirdBodyCalc3::m_mass_action_index, ThirdBodyCalc3::m_no_mass_action_index, ThirdBodyCalc3::m_reaction_index, ThirdBodyCalc3::m_species, and Cantera::npos.

◆ resizeCoeffs()

void resizeCoeffs	(	size_t	nSpc,
		size_t	nRxn
	)

inline

Resize the sparse coefficient matrix.

Definition at line 116 of file ThirdBodyCalc.h.

References ThirdBodyCalc3::m_default, ThirdBodyCalc3::m_efficiencyList, ThirdBodyCalc3::m_multipliers, and ThirdBodyCalc3::m_reaction_index.

◆ update()

void update	(	const vector_fp &	conc,
		double	ctot,
		double *	concm
	)		const

inline

Update third-body concentrations in full vector.

Definition at line 144 of file ThirdBodyCalc.h.

References ThirdBodyCalc3::m_default, ThirdBodyCalc3::m_eff, ThirdBodyCalc3::m_reaction_index, and ThirdBodyCalc3::m_species.

Referenced by GasKinetics::update_rates_C().

◆ multiply()

void multiply	(	double *	output,
		const double *	concm
	)

inline

Multiply output with effective third-body concentration.

Definition at line 155 of file ThirdBodyCalc.h.

References ThirdBodyCalc3::m_mass_action_index, and ThirdBodyCalc3::m_reaction_index.

Referenced by GasKinetics::processThirdBodies().

◆ derivatives()

Eigen::SparseMatrix< double > derivatives ( const double * product )

inline

Calculate derivatives with respect to species concentrations.

Parameters

product Product of law of mass action and rate terms.

Definition at line 166 of file ThirdBodyCalc.h.

References ThirdBodyCalc3::m_multipliers.

Referenced by GasKinetics::process_ddX().

◆ scale()

void scale	(	const double *	in,
		double *	out,
		double	factor
	)		const

inline

Scale entries involving third-body collider in law of mass action by factor.

Definition at line 172 of file ThirdBodyCalc.h.

References ThirdBodyCalc3::m_mass_action_index, and ThirdBodyCalc3::m_reaction_index.

Referenced by GasKinetics::process_ddC().

◆ scaleM()

void scaleM	(	const double *	in,
		double *	out,
		const double *	concm,
		double	factor
	)		const

inline

Scale entries involving third-body collider in rate expression by third-body concentration and factor.

Definition at line 181 of file ThirdBodyCalc.h.

References ThirdBodyCalc3::m_no_mass_action_index, and ThirdBodyCalc3::m_reaction_index.

Referenced by GasKinetics::process_ddC().

◆ empty()

bool empty ( ) const

inline

Return boolean indicating whether ThirdBodyCalc3 is empty.

Definition at line 191 of file ThirdBodyCalc.h.

References ThirdBodyCalc3::m_reaction_index.

Referenced by GasKinetics::process_ddC(), and GasKinetics::process_ddX().

Member Data Documentation

◆ m_reaction_index

std::vector<size_t> m_reaction_index

protected

Indices of reactions that use third-bodies within vector of concentrations.

Definition at line 197 of file ThirdBodyCalc.h.

Referenced by ThirdBodyCalc3::empty(), ThirdBodyCalc3::install(), ThirdBodyCalc3::multiply(), ThirdBodyCalc3::resizeCoeffs(), ThirdBodyCalc3::scale(), ThirdBodyCalc3::scaleM(), and ThirdBodyCalc3::update().

◆ m_mass_action_index

std::vector<size_t> m_mass_action_index

protected

Indices within m_reaction_index of reactions that consider third-body effects in the law of mass action.

Definition at line 201 of file ThirdBodyCalc.h.

Referenced by ThirdBodyCalc3::install(), ThirdBodyCalc3::multiply(), and ThirdBodyCalc3::scale().

◆ m_no_mass_action_index

std::vector<size_t> m_no_mass_action_index

protected

Indices within m_reaction_index of reactions that consider third-body effects in the rate expression.

Definition at line 205 of file ThirdBodyCalc.h.

Referenced by ThirdBodyCalc3::install(), and ThirdBodyCalc3::scaleM().

◆ m_species

std::vector<std::vector<size_t> > m_species

protected

m_species[i][j] is the index of the j-th species in reaction i.

Definition at line 208 of file ThirdBodyCalc.h.

Referenced by ThirdBodyCalc3::install(), and ThirdBodyCalc3::update().

◆ m_eff

std::vector<vector_fp> m_eff

protected

m_eff[i][j] is the efficiency of the j-th species in reaction i.

Definition at line 211 of file ThirdBodyCalc.h.

Referenced by ThirdBodyCalc3::install(), and ThirdBodyCalc3::update().

◆ m_default

vector_fp m_default

protected

The default efficiency for each reaction.

Definition at line 214 of file ThirdBodyCalc.h.

Referenced by ThirdBodyCalc3::install(), ThirdBodyCalc3::resizeCoeffs(), and ThirdBodyCalc3::update().

◆ m_efficiencyList

std::vector<Eigen::Triplet<double> > m_efficiencyList

protected

Sparse efficiency matrix (compensated for defaults) Each triplet corresponds to (reaction index, species index, efficiency)

Definition at line 218 of file ThirdBodyCalc.h.

Referenced by ThirdBodyCalc3::install(), and ThirdBodyCalc3::resizeCoeffs().

◆ m_multipliers

Eigen::SparseMatrix<double> m_multipliers

protected

Sparse derivative multiplier matrix.

Definition at line 221 of file ThirdBodyCalc.h.

Referenced by ThirdBodyCalc3::derivatives(), and ThirdBodyCalc3::resizeCoeffs().

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

ThirdBodyCalc.h