rxn_troe.c File Reference

Troe reaction solver functions. More...

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Macros
#define	TEMPERATURE_K_   env_data[0]
#define	PRESSURE_PA_   env_data[1]
#define	NUM_REACT_   int_data[0]
#define	NUM_PROD_   int_data[1]
#define	K0_A_   float_data[0]
#define	K0_B_   float_data[1]
#define	K0_C_   float_data[2]
#define	KINF_A_   float_data[3]
#define	KINF_B_   float_data[4]
#define	KINF_C_   float_data[5]
#define	FC_   float_data[6]
#define	N_   float_data[7]
#define	SCALING_   float_data[8]
#define	CONV_   float_data[9]
#define	RATE_CONSTANT_   (rxn_env_data[0])
#define	NUM_INT_PROP_   2
#define	NUM_FLOAT_PROP_   10
#define	REACT_(x)   (int_data[NUM_INT_PROP_ + x] - 1)
#define	PROD_(x)   (int_data[NUM_INT_PROP_ + NUM_REACT_ + x] - 1)
#define	DERIV_ID_(x)   int_data[NUM_INT_PROP_ + NUM_REACT_ + NUM_PROD_ + x]
#define	JAC_ID_(x)   int_data[NUM_INT_PROP_ + 2 * (NUM_REACT_ + NUM_PROD_) + x]
#define	YIELD_(x)   float_data[NUM_FLOAT_PROP_ + x]

Functions
void	rxn_troe_get_used_jac_elem (int *rxn_int_data, double *rxn_float_data, Jacobian *jac)
	Flag Jacobian elements used by this reaction.
void	rxn_troe_update_ids (ModelData *model_data, int *deriv_ids, Jacobian jac, int *rxn_int_data, double *rxn_float_data)
	Update the time derivative and Jacbobian array indices.
void	rxn_troe_update_env_state (ModelData *model_data, int *rxn_int_data, double *rxn_float_data, double *rxn_env_data)
	Update reaction data for new environmental conditions.
void	rxn_troe_calc_deriv_contrib (ModelData *model_data, TimeDerivative time_deriv, int *rxn_int_data, double *rxn_float_data, double *rxn_env_data, realtype time_step)
	Calculate contributions to the time derivative \(f(t,y)\) from this reaction.
void	rxn_troe_calc_jac_contrib (ModelData *model_data, Jacobian jac, int *rxn_int_data, double *rxn_float_data, double *rxn_env_data, realtype time_step)
	Calculate contributions to the Jacobian from this reaction.
void	rxn_troe_print (int *rxn_int_data, double *rxn_float_data)
	Print the Troe reaction parameters.

Detailed Description

Troe reaction solver functions.

Definition in file rxn_troe.c.

Macro Definition Documentation

CONV_

#define CONV_   float_data[9]

Definition at line 31 of file rxn_troe.c.

DERIV_ID_

#define DERIV_ID_

(

x

)

int_data[NUM_INT_PROP_ + NUM_REACT_ + NUM_PROD_ + x]

Definition at line 37 of file rxn_troe.c.

FC_

#define FC_   float_data[6]

Definition at line 28 of file rxn_troe.c.

JAC_ID_

#define JAC_ID_

(

x

)

int_data[NUM_INT_PROP_ + 2 * (NUM_REACT_ + NUM_PROD_) + x]

Definition at line 38 of file rxn_troe.c.

K0_A_

#define K0_A_   float_data[0]

Definition at line 22 of file rxn_troe.c.

K0_B_

#define K0_B_   float_data[1]

Definition at line 23 of file rxn_troe.c.

K0_C_

#define K0_C_   float_data[2]

Definition at line 24 of file rxn_troe.c.

KINF_A_

#define KINF_A_   float_data[3]

Definition at line 25 of file rxn_troe.c.

KINF_B_

#define KINF_B_   float_data[4]

Definition at line 26 of file rxn_troe.c.

KINF_C_

#define KINF_C_   float_data[5]

Definition at line 27 of file rxn_troe.c.

N_

#define N_   float_data[7]

Definition at line 29 of file rxn_troe.c.

NUM_FLOAT_PROP_

#define NUM_FLOAT_PROP_   10

Definition at line 34 of file rxn_troe.c.

NUM_INT_PROP_

#define NUM_INT_PROP_   2

Definition at line 33 of file rxn_troe.c.

NUM_PROD_

#define NUM_PROD_   int_data[1]

Definition at line 21 of file rxn_troe.c.

NUM_REACT_

#define NUM_REACT_   int_data[0]

Definition at line 20 of file rxn_troe.c.

PRESSURE_PA_

#define PRESSURE_PA_   env_data[1]

Definition at line 18 of file rxn_troe.c.

PROD_

#define PROD_

(

x

)

(int_data[NUM_INT_PROP_ + NUM_REACT_ + x] - 1)

Definition at line 36 of file rxn_troe.c.

RATE_CONSTANT_

#define RATE_CONSTANT_   (rxn_env_data[0])

Definition at line 32 of file rxn_troe.c.

REACT_

#define REACT_

(

x

)

(int_data[NUM_INT_PROP_ + x] - 1)

Definition at line 35 of file rxn_troe.c.

SCALING_

#define SCALING_   float_data[8]

Definition at line 30 of file rxn_troe.c.

TEMPERATURE_K_

#define TEMPERATURE_K_   env_data[0]

Definition at line 17 of file rxn_troe.c.

YIELD_

#define YIELD_

(

x

)

float_data[NUM_FLOAT_PROP_ + x]

Definition at line 39 of file rxn_troe.c.

Function Documentation

rxn_troe_calc_deriv_contrib()

void rxn_troe_calc_deriv_contrib	(	ModelData *	model_data,
		TimeDerivative	time_deriv,
		int *	rxn_int_data,
		double *	rxn_float_data,
		double *	rxn_env_data,
		realtype	time_step
	)

Calculate contributions to the time derivative \(f(t,y)\) from this reaction.

Parameters

model_data	Pointer to the model data, including the state array
time_deriv	TimeDerivative object
rxn_int_data	Pointer to the reaction integer data
rxn_float_data	Pointer to the reaction floating-point data
rxn_env_data	Pointer to the environment-dependent parameters
time_step	Current time step being computed (s)

Definition at line 143 of file rxn_troe.c.

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rxn_troe_calc_jac_contrib()

void rxn_troe_calc_jac_contrib	(	ModelData *	model_data,
		Jacobian	jac,
		int *	rxn_int_data,
		double *	rxn_float_data,
		double *	rxn_env_data,
		realtype	time_step
	)

Calculate contributions to the Jacobian from this reaction.

Parameters

model_data	Pointer to the model data
jac	Reaction Jacobian
rxn_int_data	Pointer to the reaction integer data
rxn_float_data	Pointer to the reaction floating-point data
rxn_env_data	Pointer to the environment-dependent parameters
time_step	Current time step being calculated (s)

Definition at line 189 of file rxn_troe.c.

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rxn_troe_get_used_jac_elem()

void rxn_troe_get_used_jac_elem	(	int *	rxn_int_data,
		double *	rxn_float_data,
		Jacobian *	jac
	)

Flag Jacobian elements used by this reaction.

Parameters

rxn_int_data	Pointer to the reaction integer data
rxn_float_data	Pointer to the reaction floating-point data
jac	Jacobian

Definition at line 47 of file rxn_troe.c.

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rxn_troe_print()

void rxn_troe_print	(	int *	rxn_int_data,
		double *	rxn_float_data
	)

Print the Troe reaction parameters.

Parameters

rxn_int_data	Pointer to the reaction integer data
rxn_float_data	Pointer to the reaction floating-point data

Definition at line 231 of file rxn_troe.c.

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rxn_troe_update_env_state()

void rxn_troe_update_env_state	(	ModelData *	model_data,
		int *	rxn_int_data,
		double *	rxn_float_data,
		double *	rxn_env_data
	)

Update reaction data for new environmental conditions.

For Troe reaction this only involves recalculating the rate constant.

Parameters

model_data	Pointer to the model data
rxn_int_data	Pointer to the reaction integer data
rxn_float_data	Pointer to the reaction floating-point data
rxn_env_data	Pointer to the environment-dependent parameters

Definition at line 107 of file rxn_troe.c.

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rxn_troe_update_ids()

void rxn_troe_update_ids	(	ModelData *	model_data,
		int *	deriv_ids,
		Jacobian	jac,
		int *	rxn_int_data,
		double *	rxn_float_data
	)

Update the time derivative and Jacbobian array indices.

Parameters

model_data	Pointer to the model data
deriv_ids	Id of each state variable in the derivative array
jac	Jacobian
rxn_int_data	Pointer to the reaction integer data
rxn_float_data	Pointer to the reaction floating-point data

Definition at line 72 of file rxn_troe.c.

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