Phase Transfer reaction solver functions. More...

Include dependency graph for rxn_HL_phase_transfer.c:

Macros
#define	TEMPERATURE_K_ env_data[0]

#define	PRESSURE_PA_ env_data[1]

#define	MIN_WATER_ 1.0e-4

#define	JAC_GAS 0

#define	JAC_AERO 1

#define	DELTA_H_ float_data[0]

#define	DELTA_S_ float_data[1]

#define	DIFF_COEFF_ float_data[2]

#define	PRE_C_AVG_ float_data[3]

#define	A_ float_data[4]

#define	C_ float_data[5]

#define	CONV_ float_data[6]

#define	MW_ float_data[7]

#define	NUM_AERO_PHASE_ int_data[0]

#define	GAS_SPEC_ (int_data[1] - 1)

#define	MFP_M_ rxn_env_data[0]

#define	ALPHA_ rxn_env_data[1]

#define	EQUIL_CONST_ rxn_env_data[2]

#define	KGM3_TO_PPM_ rxn_env_data[3]

#define	NUM_INT_PROP_ 2

#define	NUM_FLOAT_PROP_ 8

#define	NUM_ENV_PARAM_ 4

#define	DERIV_ID_(x) int_data[NUM_INT_PROP_ + x]

#define	JAC_ID_(x) int_data[NUM_INT_PROP_ + 1 + NUM_AERO_PHASE_ + x]

#define	PHASE_INT_LOC_(x) (int_data[NUM_INT_PROP_ + 2 + 6 * NUM_AERO_PHASE_ + x] - 1)

#define	PHASE_REAL_LOC_(x) (int_data[NUM_INT_PROP_ + 2 + 7 * NUM_AERO_PHASE_ + x] - 1)

#define	AERO_SPEC_(x) (int_data[PHASE_INT_LOC_(x)] - 1)

#define	AERO_WATER_(x) (int_data[PHASE_INT_LOC_(x) + 1] - 1)

#define	AERO_PHASE_ID_(x) (int_data[PHASE_INT_LOC_(x) + 2] - 1)

#define	AERO_REP_ID_(x) (int_data[PHASE_INT_LOC_(x) + 3] - 1)

#define	NUM_AERO_PHASE_JAC_ELEM_(x) (int_data[PHASE_INT_LOC_(x) + 4])

#define	PHASE_JAC_ID_(x, s, e) int_data[PHASE_INT_LOC_(x) + 5 + (s) * NUM_AERO_PHASE_JAC_ELEM_(x) + e]

#define	SMALL_WATER_CONC_(x) (float_data[PHASE_REAL_LOC_(x)])

#define	EFF_RAD_JAC_ELEM_(x, e) float_data[PHASE_REAL_LOC_(x) + 1 + e]

#define	NUM_CONC_JAC_ELEM_(x, e) float_data[PHASE_REAL_LOC_(x) + 1 + NUM_AERO_PHASE_JAC_ELEM_(x) + e]

Functions
void	rxn_HL_phase_transfer_get_used_jac_elem (ModelData model_data, int rxn_int_data, double rxn_float_data, Jacobian jac)
	Flag Jacobian elements used by this reaction.

void	rxn_HL_phase_transfer_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_HL_phase_transfer_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_HL_phase_transfer_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_HL_phase_transfer_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_HL_phase_transfer_print (int rxn_int_data, double rxn_float_data)
	Print the Phase Transfer reaction parameters.

Detailed Description

Phase Transfer reaction solver functions.

Definition in file rxn_HL_phase_transfer.c.

Macro Definition Documentation

◆ A_

#define A_ float_data[4]

Definition at line 34 of file rxn_HL_phase_transfer.c.

◆ AERO_PHASE_ID_

#define AERO_PHASE_ID_ ( x ) (int_data[PHASE_INT_LOC_(x) + 2] - 1)

Definition at line 55 of file rxn_HL_phase_transfer.c.

◆ AERO_REP_ID_

#define AERO_REP_ID_ ( x ) (int_data[PHASE_INT_LOC_(x) + 3] - 1)

Definition at line 56 of file rxn_HL_phase_transfer.c.

◆ AERO_SPEC_

#define AERO_SPEC_ ( x ) (int_data[PHASE_INT_LOC_(x)] - 1)

Definition at line 53 of file rxn_HL_phase_transfer.c.

◆ AERO_WATER_

#define AERO_WATER_ ( x ) (int_data[PHASE_INT_LOC_(x) + 1] - 1)

Definition at line 54 of file rxn_HL_phase_transfer.c.

◆ ALPHA_

#define ALPHA_ rxn_env_data[1]

Definition at line 41 of file rxn_HL_phase_transfer.c.

◆ C_

#define C_ float_data[5]

Definition at line 35 of file rxn_HL_phase_transfer.c.

◆ CONV_

#define CONV_ float_data[6]

Definition at line 36 of file rxn_HL_phase_transfer.c.

◆ DELTA_H_

#define DELTA_H_ float_data[0]

Definition at line 30 of file rxn_HL_phase_transfer.c.

◆ DELTA_S_

#define DELTA_S_ float_data[1]

Definition at line 31 of file rxn_HL_phase_transfer.c.

◆ DERIV_ID_

#define DERIV_ID_ ( x ) int_data[NUM_INT_PROP_ + x]

Definition at line 47 of file rxn_HL_phase_transfer.c.

◆ DIFF_COEFF_

#define DIFF_COEFF_ float_data[2]

Definition at line 32 of file rxn_HL_phase_transfer.c.

◆ EFF_RAD_JAC_ELEM_

#define EFF_RAD_JAC_ELEM_	(	x,
		e
	)	float_data[PHASE_REAL_LOC_(x) + 1 + e]

Definition at line 61 of file rxn_HL_phase_transfer.c.

◆ EQUIL_CONST_

#define EQUIL_CONST_ rxn_env_data[2]

Definition at line 42 of file rxn_HL_phase_transfer.c.

◆ GAS_SPEC_

#define GAS_SPEC_ (int_data[1] - 1)

Definition at line 39 of file rxn_HL_phase_transfer.c.

◆ JAC_AERO

#define JAC_AERO 1

Definition at line 28 of file rxn_HL_phase_transfer.c.

◆ JAC_GAS

#define JAC_GAS 0

Definition at line 27 of file rxn_HL_phase_transfer.c.

◆ JAC_ID_

#define JAC_ID_ ( x ) int_data[NUM_INT_PROP_ + 1 + NUM_AERO_PHASE_ + x]

Definition at line 48 of file rxn_HL_phase_transfer.c.

◆ KGM3_TO_PPM_

#define KGM3_TO_PPM_ rxn_env_data[3]

Definition at line 43 of file rxn_HL_phase_transfer.c.

◆ MFP_M_

#define MFP_M_ rxn_env_data[0]

Definition at line 40 of file rxn_HL_phase_transfer.c.

◆ MIN_WATER_

#define MIN_WATER_ 1.0e-4

Definition at line 24 of file rxn_HL_phase_transfer.c.

◆ MW_

#define MW_ float_data[7]

Definition at line 37 of file rxn_HL_phase_transfer.c.

◆ NUM_AERO_PHASE_

#define NUM_AERO_PHASE_ int_data[0]

Definition at line 38 of file rxn_HL_phase_transfer.c.

◆ NUM_AERO_PHASE_JAC_ELEM_

#define NUM_AERO_PHASE_JAC_ELEM_ ( x ) (int_data[PHASE_INT_LOC_(x) + 4])

Definition at line 57 of file rxn_HL_phase_transfer.c.

◆ NUM_CONC_JAC_ELEM_

#define NUM_CONC_JAC_ELEM_	(	x,
		e
	)	float_data[PHASE_REAL_LOC_(x) + 1 + NUM_AERO_PHASE_JAC_ELEM_(x) + e]

Definition at line 62 of file rxn_HL_phase_transfer.c.

◆ NUM_ENV_PARAM_

#define NUM_ENV_PARAM_ 4

Definition at line 46 of file rxn_HL_phase_transfer.c.

◆ NUM_FLOAT_PROP_

#define NUM_FLOAT_PROP_ 8

Definition at line 45 of file rxn_HL_phase_transfer.c.

◆ NUM_INT_PROP_

#define NUM_INT_PROP_ 2

Definition at line 44 of file rxn_HL_phase_transfer.c.

◆ PHASE_INT_LOC_

#define PHASE_INT_LOC_ ( x ) (int_data[NUM_INT_PROP_ + 2 + 6 * NUM_AERO_PHASE_ + x] - 1)

Definition at line 49 of file rxn_HL_phase_transfer.c.

◆ PHASE_JAC_ID_

#define PHASE_JAC_ID_	(	x,
		s,
		e
	)	int_data[PHASE_INT_LOC_(x) + 5 + (s) * NUM_AERO_PHASE_JAC_ELEM_(x) + e]

Definition at line 58 of file rxn_HL_phase_transfer.c.

◆ PHASE_REAL_LOC_

#define PHASE_REAL_LOC_ ( x ) (int_data[NUM_INT_PROP_ + 2 + 7 * NUM_AERO_PHASE_ + x] - 1)

Definition at line 51 of file rxn_HL_phase_transfer.c.

◆ PRE_C_AVG_

#define PRE_C_AVG_ float_data[3]

Definition at line 33 of file rxn_HL_phase_transfer.c.

◆ PRESSURE_PA_

#define PRESSURE_PA_ env_data[1]

Definition at line 20 of file rxn_HL_phase_transfer.c.

◆ SMALL_WATER_CONC_

#define SMALL_WATER_CONC_ ( x ) (float_data[PHASE_REAL_LOC_(x)])

Definition at line 60 of file rxn_HL_phase_transfer.c.

◆ TEMPERATURE_K_

#define TEMPERATURE_K_ env_data[0]

Definition at line 19 of file rxn_HL_phase_transfer.c.

Function Documentation

◆ rxn_HL_phase_transfer_calc_deriv_contrib()

void rxn_HL_phase_transfer_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.

Bug:: this does not work for modal/binned aero reps. Needs update following the logic in the SIMPOL partitioning 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 265 of file rxn_HL_phase_transfer.c.

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◆ rxn_HL_phase_transfer_calc_jac_contrib()

void rxn_HL_phase_transfer_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 354 of file rxn_HL_phase_transfer.c.

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◆ rxn_HL_phase_transfer_get_used_jac_elem()

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

Flag Jacobian elements used by this reaction.

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
jac	Jacobian

Definition at line 72 of file rxn_HL_phase_transfer.c.

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◆ rxn_HL_phase_transfer_print()

void rxn_HL_phase_transfer_print	(	int *	rxn_int_data,
		double *	rxn_float_data
	)

Print the Phase Transfer 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 510 of file rxn_HL_phase_transfer.c.

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◆ rxn_HL_phase_transfer_update_env_state()

void rxn_HL_phase_transfer_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 Phase Transfer 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 209 of file rxn_HL_phase_transfer.c.

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◆ rxn_HL_phase_transfer_update_ids()

void rxn_HL_phase_transfer_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 149 of file rxn_HL_phase_transfer.c.

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Macros

Functions

Detailed Description

Macro Definition Documentation

◆ A_

◆ AERO_PHASE_ID_

◆ AERO_REP_ID_

◆ AERO_SPEC_

◆ AERO_WATER_

◆ ALPHA_

◆ C_

◆ CONV_

◆ DELTA_H_

◆ DELTA_S_

◆ DERIV_ID_

◆ DIFF_COEFF_

◆ EFF_RAD_JAC_ELEM_

◆ EQUIL_CONST_

◆ GAS_SPEC_

◆ JAC_AERO

◆ JAC_GAS

◆ JAC_ID_

◆ KGM3_TO_PPM_

◆ MFP_M_

◆ MIN_WATER_

◆ MW_

◆ NUM_AERO_PHASE_

◆ NUM_AERO_PHASE_JAC_ELEM_

◆ NUM_CONC_JAC_ELEM_

◆ NUM_ENV_PARAM_

◆ NUM_FLOAT_PROP_

◆ NUM_INT_PROP_

◆ PHASE_INT_LOC_

◆ PHASE_JAC_ID_

◆ PHASE_REAL_LOC_

◆ PRE_C_AVG_

◆ PRESSURE_PA_

◆ SMALL_WATER_CONC_

◆ TEMPERATURE_K_

Function Documentation

◆ rxn_HL_phase_transfer_calc_deriv_contrib()

◆ rxn_HL_phase_transfer_calc_jac_contrib()

◆ rxn_HL_phase_transfer_get_used_jac_elem()

◆ rxn_HL_phase_transfer_print()

◆ rxn_HL_phase_transfer_update_env_state()

◆ rxn_HL_phase_transfer_update_ids()