meld.remd.leader.LeaderReplicaExchangeRunner

class meld.remd.leader.LeaderReplicaExchangeRunner(n_replicas, max_steps, ladder, adaptor)

Bases: object

Class to coordinate running of replica exchange

This class doesn’t really know much about the calculation that is happening, but it’s the glue that holds everything together.

__init__(n_replicas, max_steps, ladder, adaptor)

Initialize a LeaderReplicaExchangeRunner

Parameters

• n_replicas (int) – number of replicas

• max_steps (int) – maximum number of steps to run

• ladder (NearestNeighborLadder) – ladder object to handle exchanges

• adaptor (Union[NullAdaptor, EqualAcceptanceAdaptor]) – adaptor object to handle alphas adaptation

Methods

__init__(n_replicas, max_steps, ladder, adaptor)	Initialize a LeaderReplicaExchangeRunner
run(communicator, system_runner, store)	Run replica exchange until finished
to_worker()	Convert leader to worker

Attributes

alphas	current values of alpha
max_steps	number of steps to run
n_replicas	number of replicas
step	current step

property alphas: List[float]

current values of alpha

property max_steps: int

number of steps to run

property n_replicas: int

number of replicas

run(communicator, system_runner, store)

Run replica exchange until finished

Parameters

• communicator (ICommunicator) – a communicator object to talk with workers

• system_runner (IRunner) – a interfaces.IRunner object to run the simulations

• store (DataStore) – a store object to handle storing data to disk

property step: int

current step

to_worker()

Convert leader to worker

Return type

WorkerReplicaExchangeRunner