CADETProcess.simulator.Cadet

class CADETProcess.simulator.Cadet(timeout, use_dll, time_resolution, resolution_cutoff, n_cycles, evaluate_stationarity, n_cycles_min, n_cycles_batch, n_cycles_max, raise_exception_on_max_cycles)

Bases: SimulatorBase

CADET class for running a simulation for given process objects.

Attributes:

install_path: str

Path to the root of the CADET installation

time_outUnsignedFloat

Maximum duration for simulations

model_solver_parametersModelSolverParameters

Container for solver parameters

unit_discretization_parametersUnitDiscretizationParameters

Container for unit discretization parameters

discretization_weno_parametersDiscretizationWenoParameters

Container for weno discretization parameters in units

adsorption_consistency_solver_parametersConsistencySolverParameters

Container for consistency solver parameters

solver_parametersSolverParameters

Container for general solver settings

time_integrator_parametersSolverTimeIntegratorParameters

Container for time integrator parameters

return_parametersReturnParameters

Container for return information of the system

..todo::

Implement method for loading CADET file that have not been generated with CADETProcess and create Process

See also

ReturnParameters

ModelSolverParameters

SolverParameters

SolverTimeIntegratorParameters

CadetAPI

add_inlet_section(model_units: Dict, sec_index: int, unit_index: int, coeffs: ndarray) → None

Add piecewise cubic polynomial section to inlet.

add_parameter_section(model_units: Dict, sec_index: int, unit_index: int, unit_model: UnitBaseClass, parameter: str, state: ndarray) → None

Add section value to parameter branch.

cadet_connections(flow_rates: dict, flow_sheet: FlowSheet) → list

list: Connections matrix for flow_rates state.

Parameters:

flow_ratesdict

UnitOperations with outgoing flow rates.

flow_sheetFlowSheet

Object which hosts units (for getting unit index).

Returns:

lslist

Connections matrix for DESCRIPTION.

check_cadet() → bool

Check if CADET installation can run a basic LWE example.

Returns:

bool

True if the test simulation completed successfully, False otherwise.

Raises:

CADETProcessError

If the simulation fails, an exception is raised with the error message.

Notes

This method tests the CADET installation by executing a basic LWE (Load, Wash, Elute) example. It creates a CADET model using the LWE data stored in an HDF5 file and runs the simulation. After the simulation, it checks the return code to determine if the test was successful.

create_lwe(file_path=None)

Create basic LWE example and loads the configuration into self.

Parameters:

file_pathPath, optional

Path to store HDF5 file. If None, temporary file will be created and deleted after simulation.

get_adsorption_config(binding: BindingBaseClass) → Dict

Config branch /input/model/unit_xxx/adsorption for individual unit.

Binding model parameters are extracted and converted to CADET format.

Parameters:

bindingBindingBaseClass

Binding model

See also

get_unit_config

get_cadet_version() → tuple[str, str]

Get version and branch name of the currently instanced CADET build.

Returns:

tuple[str, str]

The CADET version as x.x.x and the branch name.

Raises:

ValueError

If version and branch name cannot be found in the output string.

RuntimeError

If any unhandled event during running the subprocess occurs.

get_input_model(process: Process) → Dict

Config branch /input/model/.

See also

model_connections

model_solver

model_units

input_model_parameters

Notes

!!! External functions not implemented yet

get_input_return(process: Process) → dict

Config branch /input/return.

get_input_sensitivity(process: Process) → dict

Config branch /input/sensitivity.

get_input_solver(process: Process) → Dict

Config branch /input/solver/.

See also

solver_sections

solver_time_integrator

get_model_connections(process: Process) → Dict

Config branch /input/model/connections.

get_model_units(process: Process) → Dict

Config branches for all units /input/model/unit_000 … unit_xxx.

See also

get_unit_config

get_unit_index

get_new_cadet_instance() → Cadet

Return new CadetAPI instance.

get_parameter_sensitivities(process: Process) → Dict

Config branches for all parameter sensitivities /input/sensitivity/param_000 … param_xxx.

get_port_index(flow_sheet: FlowSheet, unit: UnitBaseClass, port: str) → int

Return port index in CADET format xxx.

Parameters:

portstring

Indexed port

unitUnitOperation

port of unit

Returns:

port_indexindex

Return the port_index in CADET format xxx

get_process_config(process: Process) → Dict

Create the CADET config.

Returns:

configDict

/

See also

get_input_model

get_input_solver

get_input_return

get_input_sensitivity

Notes

Sensitivities not implemented yet.

get_reaction_config(reaction: ReactionBaseClass) → Dict

Config branch /input/model/unit_xxx/reaction for individual unit.

Reaction model parameters are extracted and converted to CADET format.

Parameters:

reactionReactionBaseClass

Reaction model

See also

get_unit_config

get_sensitivity_config(process: Process, sens: Dict) → Dict

Return sensitivity config.

get_simulation_results(process: Process, cadet: Cadet, time_elapsed: float | None = None, return_information: dict | None = None) → SimulationResults

Read simulation results from CADET configuration.

Parameters:

processProcess

Process that was simulated.

cadetCadetAPI

Cadet object with simulation results.

time_elapsedfloat

Time of simulation.

return_information: ReturnInformation

CADET-cli return information.

Returns:

resultsSimulationResults

Simulation results including process and solver configuration.

..todo::

Implement method to read .h5 files that have no process associated.

get_solver_sections(process: Process) → Dict

Config branch /input/solver/sections.

get_tempfile_name() → str

Return name of tempfile.

get_unit_config(unit: UnitBaseClass) → Dict

Config branch /input/model/unit_xxx for individual unit.

The unit operation parameters are converted to CADET format

See also

get_adsorption_config

Notes

In CADET, the parameter unit_config[‘discretization’].NBOUND should be moved to binding config or unit config

get_unit_index(process: Process, unit: UnitBaseClass) → str

Return unit index in CADET format unit_xxx.

Parameters:

processProcess

process to be simulated

unitUnitOperation

Indexed object

Returns:

unit_indexstr

Return the unit index in CADET format unit_XXX

get_unit_return_parameters(process: Process) → Dict

Config branches for all units /input/return/unit_000 … unit_xxx.

load_from_h5(file_path: PathLike) → Cadet

Load data from HDF5 file.

load_simulation_results(process: Process, file_path: PathLike) → SimulationResults

Load simulation results.

locks_process() → Callable

Lock process to enable caching.

run_h5(file_path: PathLike) → Cadet

Load and run h5 file.

save_to_h5(process: Process, file_path: PathLike) → None

Save process config as h5 file.

set_section_dependent_parameters(model_units: Dict, process: Process) → None

Add time dependent model parameters to units.

property temp_dir: dict

Return temp dir.

timeout

Parameter descriptor for unsigned floating-point parameters.

use_dll

Parameter descriptor constrained to boolean values.

Notes

This class also supports casting integers 0 and 1 to their boolean equivalents.

property version: str

str: The version of the Cadet installation.