Reactions of a mechanism as flat device tables (compressed rows per reaction), in MemorySpace. All quantities SI with kmol, in double precision in every build. Concentrations C_k = rho Y_k / W_k. More...

#include <kinetics.h>

Public Types
template<typename T >
using	View1 = Kokkos::View< T *, MemorySpace >

Public Member Functions
KOKKOS_INLINE_FUNCTION void	plog_level (const uint32_t l, const double log_T, const double inv_T, double &k, double &dlnk_dT) const
	Sum of the PLOG rates at pressure level l and its d ln k / dT.

KOKKOS_INLINE_FUNCTION void	pressure_rate (const uint32_t i, const double log_T, const double inv_T, const double ln_p, double &k, double &dlnk_dT, double &dlnk_dlnp) const
	Rate constant of a PLOG or Chebyshev reaction at T and ln p, with d ln k / dT at fixed p and d ln k / d ln p.

KOKKOS_INLINE_FUNCTION double	third_body (const uint32_t i, const double *C, const double C_total) const
	Third-body concentration of reaction i.

KOKKOS_INLINE_FUNCTION void	falloff_function (const uint32_t i, const double T, const double Pr, double &F, double &dlnF_dlnPr, double &dlnF_dT) const
	Falloff blending F(Pr, T) and its logarithmic derivatives d ln F / d ln Pr and d ln F / dT at fixed Pr.

KOKKOS_INLINE_FUNCTION uint32_t	derivatives_size () const
	Doubles of ReactionDerivatives storage.

template<typename Lanes >
KOKKOS_INLINE_FUNCTION void	rates_of_progress (const Lanes &lanes, const double T, const double C, const double C_total, const double g_RT, const double h_RT, double q, const ReactionDerivatives *d) const
	Rates of progress q_i [kmol/(m^3 s)] of every reaction (one per lane) and, with derivatives, what the Jacobian needs.

KOKKOS_INLINE_FUNCTION void	rates_of_progress (const double T, const double C, const double g_RT, double *q) const
	Rates of progress of one thread, without derivatives.

template<typename Lanes >
KOKKOS_INLINE_FUNCTION void	production_rates (const Lanes &lanes, const double q, double omega, double *partial=nullptr) const
	Net production rates omega_k = sum_i nu_ki q_i [kmol/(m^3 s)], one species per lane, summed by reaction index (or the same sums of any per-reaction quantity, e.g. dq_dT).

KOKKOS_INLINE_FUNCTION void	production_rates (const double q, double omega) const

template<typename Lanes >
KOKKOS_INLINE_FUNCTION void	production_jacobian_entries (const Lanes &lanes, const ReactionDerivatives &d, double values, double all_columns) const
	The structural entries of the Jacobian of the production rates (d omega_k / d C_j at fixed T, without the part shared by all columns), values[e] for entry e = (entry_row(e), entry_column(e)), one entry per lane; and that shared part of each row in all_columns.

template<typename Lanes >
KOKKOS_INLINE_FUNCTION void	production_jacobian (const Lanes &lanes, const ReactionDerivatives &d, double J, const uint32_t stride, double all_columns=nullptr) const
	Jacobian of the production rates with respect to the concentrations at fixed T, one row per lane: J[dense_index(stride, k, j)] = d omega_k / d C_j for j < n_species (by rows, or by columns for lanes with Lanes::column_major).

Static Public Member Functions
static KOKKOS_INLINE_FUNCTION double	plain_power (const double C, const double order)
	C^order: repeated products for integer orders, pow of max(C, 0) otherwise.

static KOKKOS_INLINE_FUNCTION double	power (const double C, const double order, const double C_reg=C_REG)
	Mass-action factor C^order, regularized below C_reg for 0 < order < 1.

static KOKKOS_INLINE_FUNCTION double	power_derivative (const double C, const double order, const double C_reg=C_REG)
	d power(C, order) / dC.

static KOKKOS_INLINE_FUNCTION double	arrhenius (const double A, const double b, const double Ea_R, const double log_T, const double inv_T)

Public Attributes
uint32_t	n_species = 0

uint32_t	n_reactions = 0

View1< uint8_t >	type

View1< uint8_t >	falloff

View1< uint8_t >	reversible

Kokkos::View< double *[3], Kokkos::LayoutRight, MemorySpace >	rate

Kokkos::View< double *[3], Kokkos::LayoutRight, MemorySpace >	low

Kokkos::View< double *[5], Kokkos::LayoutRight, MemorySpace >	falloff_params

View1< uint32_t >	forward_offset

View1< uint32_t >	forward_species

View1< double >	forward_order

View1< uint32_t >	reverse_offset

View1< uint32_t >	reverse_species

View1< double >	reverse_order

View1< uint32_t >	net_offset

View1< uint32_t >	net_species

View1< double >	net_nu

View1< uint32_t >	species_offset

View1< uint32_t >	species_reaction

View1< double >	species_nu

View1< uint32_t >	chunk_offset

View1< uint32_t >	chunk_end

View1< uint32_t >	entry_row

View1< uint32_t >	entry_column

View1< uint32_t >	entry_offset

View1< uint32_t >	term_source

View1< double >	term_coefficient

View1< double >	delta_nu

View1< uint32_t >	efficiency_offset

View1< uint32_t >	efficiency_species

View1< double >	efficiency_extra

View1< double >	default_efficiency

View1< uint32_t >	plog_offset

View1< double >	plog_ln_p

View1< uint32_t >	plog_rate_offset

Kokkos::View< double *[3], Kokkos::LayoutRight, MemorySpace >	plog_rate

View1< uint32_t >	chebyshev_offset

View1< uint32_t >	chebyshev_n_p

View1< double >	chebyshev

Kokkos::View< double *[4], Kokkos::LayoutRight, MemorySpace >	chebyshev_range

double	C_reg = C_REG

Static Public Attributes
static constexpr double	C_REG = 1e-12
	Concentration [kmol/m^3] below which orders 0 < n < 1 follow C_reg^n x ((2 - n) + (n - 1) x), x = C / C_reg (linear in C for x < 0): C^1 at C_reg, with a bounded slope at C = 0 where n C^(n - 1) diverges.

static constexpr uint32_t	MAX_KEPT = 4
	Factors C^order of a reaction's products that the derivatives reuse.

Detailed Description

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>
struct chemistry::KineticsTable< MemorySpace >

Reactions of a mechanism as flat device tables (compressed rows per reaction), in MemorySpace. All quantities SI with kmol, in double precision in every build. Concentrations C_k = rho Y_k / W_k.

Rates follow Cantera: k = A T^b exp(-Ea / RT); three-body reactions multiply both directions by [M] = sum_k eff_k C_k; falloff reactions use k = k_inf Pr / (1 + Pr) F with Pr = k_0 [M] / k_inf and F = 1 (Lindemann), Troe or SRI; PLOG reactions interpolate ln k linearly in ln p between the bracketing pressures (constant outside them), summing the rates given at one pressure; Chebyshev reactions take log10 k as a series in reduced 1/T and log10 p, with p = C_total R T; reversible reactions take k_r = k_f / K_c with K_c = exp(-sum_k nu_k g_k / RT) (p_atm / RT)^(sum_k nu_k).

Member Typedef Documentation

◆ View1

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

template<typename T >

using chemistry::KineticsTable< MemorySpace >::View1 = Kokkos::View<T *, MemorySpace>

Member Function Documentation

◆ arrhenius()

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

static KOKKOS_INLINE_FUNCTION double chemistry::KineticsTable< MemorySpace >::arrhenius	(	const double	A,
		const double	b,
		const double	Ea_R,
		const double	log_T,
		const double	inv_T
	)

inlinestatic

◆ derivatives_size()

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

KOKKOS_INLINE_FUNCTION uint32_t chemistry::KineticsTable< MemorySpace >::derivatives_size ( ) const

inline

Doubles of ReactionDerivatives storage.

◆ falloff_function()

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

KOKKOS_INLINE_FUNCTION void chemistry::KineticsTable< MemorySpace >::falloff_function	(	const uint32_t	i,
		const double	T,
		const double	Pr,
		double &	F,
		double &	dlnF_dlnPr,
		double &	dlnF_dT
	)		const

inline

Falloff blending F(Pr, T) and its logarithmic derivatives d ln F / d ln Pr and d ln F / dT at fixed Pr.

◆ plain_power()

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

static KOKKOS_INLINE_FUNCTION double chemistry::KineticsTable< MemorySpace >::plain_power	(	const double	C,
		const double	order
	)

inlinestatic

C^order: repeated products for integer orders, pow of max(C, 0) otherwise.

◆ plog_level()

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

KOKKOS_INLINE_FUNCTION void chemistry::KineticsTable< MemorySpace >::plog_level	(	const uint32_t	l,
		const double	log_T,
		const double	inv_T,
		double &	k,
		double &	dlnk_dT
	)		const

inline

Sum of the PLOG rates at pressure level l and its d ln k / dT.

◆ power()

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

static KOKKOS_INLINE_FUNCTION double chemistry::KineticsTable< MemorySpace >::power	(	const double	C,
		const double	order,
		const double	C_reg = `C_REG`
	)

inlinestatic

Mass-action factor C^order, regularized below C_reg for 0 < order < 1.

◆ power_derivative()

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

static KOKKOS_INLINE_FUNCTION double chemistry::KineticsTable< MemorySpace >::power_derivative	(	const double	C,
		const double	order,
		const double	C_reg = `C_REG`
	)

inlinestatic

d power(C, order) / dC.

◆ pressure_rate()

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

KOKKOS_INLINE_FUNCTION void chemistry::KineticsTable< MemorySpace >::pressure_rate	(	const uint32_t	i,
		const double	log_T,
		const double	inv_T,
		const double	ln_p,
		double &	k,
		double &	dlnk_dT,
		double &	dlnk_dlnp
	)		const

inline

Rate constant of a PLOG or Chebyshev reaction at T and ln p, with d ln k / dT at fixed p and d ln k / d ln p.

◆ production_jacobian()

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

template<typename Lanes >

KOKKOS_INLINE_FUNCTION void chemistry::KineticsTable< MemorySpace >::production_jacobian	(	const Lanes &	lanes,
		const ReactionDerivatives &	d,
		double *	J,
		const uint32_t	stride,
		double *	all_columns = `nullptr`
	)		const

inline

Jacobian of the production rates with respect to the concentrations at fixed T, one row per lane: J[dense_index(stride, k, j)] = d omega_k / d C_j for j < n_species (by rows, or by columns for lanes with Lanes::column_major).

Parameters

d	Derivatives from rates_of_progress at the same state.
all_columns	If not null, the part of row k that is the same in every column (third bodies at their default efficiency, PLOG and Chebyshev pressures) goes to all_columns[k] instead of J.

◆ production_jacobian_entries()

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

template<typename Lanes >

KOKKOS_INLINE_FUNCTION void chemistry::KineticsTable< MemorySpace >::production_jacobian_entries	(	const Lanes &	lanes,
		const ReactionDerivatives &	d,
		double *	values,
		double *	all_columns
	)		const

inline

The structural entries of the Jacobian of the production rates (d omega_k / d C_j at fixed T, without the part shared by all columns), values[e] for entry e = (entry_row(e), entry_column(e)), one entry per lane; and that shared part of each row in all_columns.

◆ production_rates() [1/2]

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

KOKKOS_INLINE_FUNCTION void chemistry::KineticsTable< MemorySpace >::production_rates	(	const double *	q,
		double *	omega
	)		const

inline

◆ production_rates() [2/2]

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

template<typename Lanes >

KOKKOS_INLINE_FUNCTION void chemistry::KineticsTable< MemorySpace >::production_rates	(	const Lanes &	lanes,
		const double *	q,
		double *	omega,
		double *	partial = `nullptr`
	)		const

inline

Net production rates omega_k = sum_i nu_ki q_i [kmol/(m^3 s)], one species per lane, summed by reaction index (or the same sums of any per-reaction quantity, e.g. dq_dT).

◆ rates_of_progress() [1/2]

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

KOKKOS_INLINE_FUNCTION void chemistry::KineticsTable< MemorySpace >::rates_of_progress	(	const double	T,
		const double *	C,
		const double *	g_RT,
		double *	q
	)		const

inline

Rates of progress of one thread, without derivatives.

◆ rates_of_progress() [2/2]

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

template<typename Lanes >

KOKKOS_INLINE_FUNCTION void chemistry::KineticsTable< MemorySpace >::rates_of_progress	(	const Lanes &	lanes,
		const double	T,
		const double *	C,
		const double	C_total,
		const double *	g_RT,
		const double *	h_RT,
		double *	q,
		const ReactionDerivatives *	d
	)		const

inline

Rates of progress q_i [kmol/(m^3 s)] of every reaction (one per lane) and, with derivatives, what the Jacobian needs.

Parameters

C	Concentrations (n_species), C_total their sum.
g_RT,h_RT	Species g / RT and h / RT at T (h_RT only with derivatives).
q	Rates of progress (n_reactions).
d	Null, or the derivatives (laid out by ReactionDerivatives::at).

◆ third_body()

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

KOKKOS_INLINE_FUNCTION double chemistry::KineticsTable< MemorySpace >::third_body	(	const uint32_t	i,
		const double *	C,
		const double	C_total
	)		const

inline

Third-body concentration of reaction i.

Member Data Documentation

◆ C_REG

template<typename MemorySpace = Kokkos::DefaultExecutionSpace::memory_space>

constexpr double chemistry::KineticsTable< MemorySpace >::C_REG = 1e-12

staticconstexpr

Concentration [kmol/m^3] below which orders 0 < n < 1 follow C_reg^n x ((2 - n) + (n - 1) x), x = C / C_reg (linear in C for x < 0): C^1 at C_reg, with a bounded slope at C = 0 where n C^(n - 1) diverges.