meld.system.montecarlo.MonteCarloScheduler

class meld.system.montecarlo.MonteCarloScheduler(movers_with_weights, update_trials)[source]

Bases: object

Weighted random selection of Monte Carlo moves

__init__(movers_with_weights, update_trials)[source]

Initialize a MonteCarloscheduler

Parameters

  • movers_with_weights (List[Tuple[Mover, float]]) – a list of tuples of moves and weights

  • update_trials (int) – number of trials to perform

Note

Weights do not need to be normalized.

Methods

__init__(movers_with_weights, update_trials)

Initialize a MonteCarloscheduler

update(starting_state, runner)

Perform a series of Monte Carlo moves
update(starting_state, runner)[source]

Perform a series of Monte Carlo moves

Parameters

  • starting_state (IState) – initial state of system

  • runner (IRunner) – runner to evaluate energies

Return type

IState

Returns

the system state after Monte Carlo trials