meld.remd.leader.LeaderReplicaExchangeRunner

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

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)[source]

Initialize a LeaderReplicaExchangeRunner

Parameters

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

Return type

List[float]

property max_steps: int

number of steps to run

Return type

int

property n_replicas: int

number of replicas

Return type

int

run(communicator, system_runner, store)[source]

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

Return type

int

to_worker()[source]

Convert leader to worker

Return type

WorkerReplicaExchangeRunner