meld.remd.adaptor.SwitchingCompositeAdaptor

class meld.remd.adaptor.SwitchingCompositeAdaptor(switching_time, first_adaptor, second_adaptor)

Bases: object

An adaptor that switches between two strategies at a specified time

__init__(switching_time, first_adaptor, second_adaptor)

Initialize a SwitchingCompositeAdaptor

Parameters

• switching_time (int) – when to switch from first_adaptor to second_adaptor

• first_adaptor (Union[NullAdaptor, EqualAcceptanceAdaptor]) – adaptor before switching_time

• second_adaptor (Union[NullAdaptor, EqualAcceptanceAdaptor]) – adaptor after switching_time

Methods

__init__(switching_time, first_adaptor, ...)	Initialize a SwitchingCompositeAdaptor
adapt(previous_lambdas, step)	Compute new optimal values of lambda.
get_acceptance_probabilities()	rtype ndarray
reset()	Forget about any previous updates.
update(i, accepted)	Update statistics

adapt(previous_lambdas, step)

Compute new optimal values of lambda.

Parameters

• previous_lambdas (List[float]) – the previous lambda values

• step (int) – the current simulation step

Return type

List[float]

Returns

the new, optimized lambda values

reset()

Forget about any previous updates.

Resets all internal counters and statistics to zero.

Return type

None

update(i, accepted)

Update statistics

Parameters

• i (int) – lower replica index of pair with attempted swap

• accepted (bool) – True if swap was successful

Return type

None