autoignition

Figure()

Class for creating ignition delay time figures with the standard layout:

• Inverse temperature (1000/T) x-axis (bottom)
• Log-scale IDT y-axis
• Secondary temperature x-axis (top)

Attributes:

Name	Type	Description
ax_temp		Temperature axis.
ax_inv		Inverse temperature axis.
prop_groups	dict[str, dict]	Property groups.

exp_props = {'linestyle': 'None', 'marker': 'o', 'capsize': 5} class-attribute instance-attribute

Default properties for errorbar plots.

sim_props = {} class-attribute instance-attribute

Default properties for all simulation line plots.

T_lim: tuple[float, float] property writable

Get/set the temperature [K] limits of the figure.

IDT_lim: tuple[float, float] property writable

Get/set the ignition delay time [s] limits of the figure.

plot_exp(T: list[float] | np.ndarray, IDT: list[float] | np.ndarray, *groups, **kwargs)

Parameters:

Name	Type	Description	Default
T	list[float] | ndarray	Temperatures [K].	required
IDT	list[float] | ndarray	Ignition delay times [s].	required
*groups		Property group names.	()

plot_sim(T: list[float] | np.ndarray, IDT: list[float] | np.ndarray, *groups, **kwargs)

Parameters:

Name	Type	Description	Default
T	list[float] | ndarray	Temperatures [K].	required
IDT	list[float] | ndarray	Ignition delay times [s].	required
*groups		Property group names.	()

Simulation(gas: ct.Solution | str, T: float, P: float, X: str | dict[str, float])

Parameters:

Name	Type	Description	Default
gas	Solution | str	Cantera gas phase object or filepath to mechanism.	required
T	float	Temperature [K].	required
P	float	Pressure [Pa].	required
X	str | dict[str, float]	Species mole fractions.	required

t: npt.NDArray[np.float64] property

Reactor elapsed time [s].

T: npt.NDArray[np.float64] property

Reactor temperature history [K].

P: npt.NDArray[np.float64] property

Reactor pressure history [Pa].

run(t: float = 1)

This function returns self to support call chaining.

Parameters:

Name	Type	Description	Default
t	float	Simulation end time [s].	1

save(filepath: str) -> str

Note

If filepath doesn't end with ".yaml", it will be appended automatically.

Warning

save will overwrite an existing file with the same filepath.

Parameters:

Name	Type	Description	Default
filepath	str	Filepath to save the state data.	required

Returns:

Type	Description
str	Filepath of saved state.

restore(filepath: str, mech: str) classmethod

Warning

Integrator state is not preserved; therefore, continuing a simulation from saved state data, although it will yield essentially the same results, will not exactly match a simulation ran without saving and reloading, as the integrator must take smaller steps initally.

Parameters:

Name	Type	Description	Default
filepath	str	Filepath to the saved state data in YAML format.	required
mech	str	Mechanism file to reinitialize the simulation and state.	required

X(species: str) -> npt.NDArray[np.float64]

Parameters:

Name	Type	Description	Default
species	str	Name of species.	required

Returns:

Type	Description
NDArray[float64]	Mole fraction history for the species.

ignition_delay_time(species: str | None = None, *, method: str = 'inflection') -> float | None

Calculates the ignition delay time from the reactor temperature history, or species mole fraction if given, using the specified method.

Note

Returns None if the ignition delay time is at the end of the simulation.

Parameters:

Name	Type	Description	Default
species	str | None	Name of species.	None
method	str	Method used to calculate ignition delay time. 'inflection' (max slope) 'max'	'inflection'

Returns:

Type	Description
float | None	Ignition delay time [s].

get_top_species(n: int | None = None, *, exclude: str | list[str] | None = None) -> list[str]

Parameters:

Name	Type	Description	Default
n	int | None	Number of species to include - all species are included by default.	None
exclude	str | list[str] | None	Species to exclude.	None

Returns:

Type	Description
list[str]	List of top n species by mole fraction in descending order.

SimulationPool(max_workers: int | None = None, output_dir: str | None = None, process_func: Callable[[Simulation], Any] | None = None)

Parameters:

Name	Type	Description	Default
max_workers	int | None	Maximum number of worker processes.	None
output_dir	str | None	Directory to output simulation files.	None
process_func	Callable[[Simulation], Any] | None	Optional function to process simulation results.	None

submit_simulation(mech: str, T: float, P: float, X, *, filename: str | None = None) -> int

Parameters:

Name	Type	Description	Default
mech	str	Filepath to Cantera mechanism.	required
T	float	Temperature [K].	required
P	float	Pressure [Pa].	required
X		Species mole fractions.	required
filename	str | None	Name of the output simulation file (default: sim[id].yaml).	None

Returns:

Name	Type	Description
id	int	Simulation ID number.