relentless.simulate.EnsembleAverage#

class relentless.simulate.EnsembleAverage(filename, every, rdf=None, assume_constraints=False)#

Compute average properties.

Parameters:

  • filename (str) – Filename to record quantities to. May be set to None so that no file is written.

  • every (int) – Interval of time steps at which to average thermodynamic properties of the ensemble.

  • rdf (dict) –

    Options for computing the RDF. If specified, the RDF is computed for each pair of types in the simulation.

    The dictionary must have the following keys:

    • stop: largest bin distance

    • num: number of bins

    It may also have the following keys:

    • every: sampling frequency (defaults to the same as for properties)

  • assume_constraints (bool) –

    If True, allow the analyzer to assume that constraints implied by the SimulationOperation are valid. This can decrease the simulation time required. For example, the number of particles of each type only needs to be computed once for a constant-number integrator.

    Note

    An implementation of this operation is not required to do anything when this option is set, but it is allowed to.

Methods

post_run(sim, sim_op)

pre_run(sim, sim_op)

process(sim, sim_op)