perses.rjmc.topology_proposal.ProposalEngine

class perses.rjmc.topology_proposal.ProposalEngine(system_generator, proposal_metadata=None, always_change=True, verbose=False)

This defines a type which, given the requisite metadata, can produce Proposals (namedtuple) of new topologies.

system_generator : SystemGenerator

The SystemGenerator to use to generate new System objects for proposed Topology objects

proposal_metadata : dict

Contains information necessary to initialize proposal engine

verbose : bool, optional, default=False

If True, print verbose debugging output

Attributes:

chemical_state_list

Methods

compute_state_key(topology)	Compute the corresponding state key of a given topology, according to this proposal engine’s scheme.
propose(current_system, current_topology[, …])	Base interface for proposal method.

__init__(system_generator, proposal_metadata=None, always_change=True, verbose=False)

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(system_generator[, …])	Initialize self.
compute_state_key(topology)	Compute the corresponding state key of a given topology, according to this proposal engine’s scheme.
propose(current_system, current_topology[, …])	Base interface for proposal method.

Attributes

chemical_state_list

compute_state_key(topology)

Compute the corresponding state key of a given topology, according to this proposal engine’s scheme.

Parameters:

topology : app.Topology

the topology in question

Returns:

chemical_state_key : str

The chemical_state_key

propose(current_system, current_topology, current_metadata=None)

Base interface for proposal method.