Simulation

polymcsim.simulation

Main simulation interface for PolyMCsim polymer generation.

Simulation

A wrapper for the optimized PolyMCsim simulation engine.

__init__(config)

Initialize the simulation with a complete configuration.

Parameters:

Name	Type	Description	Default
config	SimulationInput	The detailed simulation configuration object.	required

get_graph()

Return the resulting polymer graph.

Returns:

Type	Description
Optional[Graph]	The polymer graph, or None if the simulation has not been run or failed.

get_metadata()

Return metadata from the simulation run.

Returns:

Type	Description
Optional[Dict[str, Any]]	The metadata dictionary, or None if the simulation has not been
Optional[Dict[str, Any]]	run or failed.

run()

Execute the simulation.

This method calls the core Numba-optimized Kinetic Monte Carlo engine and runs the simulation to completion based on the provided configuration. It stores the result internally and also returns it.

Returns:

Type	Description
SimulationResult	A SimulationResult object containing the final polymer network,
SimulationResult	metadata, and the input configuration.

run_batch(configs, max_workers=None)

Run a batch of simulations in parallel using a process pool.

Parameters:

Name	Type	Description	Default
configs	List[SimulationInput]	A list of simulation configurations.	required
max_workers	Optional[int]	The maximum number of worker processes to use. If None, it defaults to the number of CPUs on the machine.	None

Returns:

Type	Description
Dict[str, SimulationResult]	A dictionary mapping simulation names to their SimulationResult objects.
Dict[str, SimulationResult]	If a simulation fails, the error field of the result will be populated.

run_simulation(config)

Run a polymer generation simulation.