openpathsampling.analysis.ReplicaNetwork

class openpathsampling.analysis.ReplicaNetwork(scheme, steps, replicas=None)[source]

Analysis tool for networks of replica exchanges.

__init__(scheme, steps, replicas=None)[source]

Methods

__init__(scheme, steps[, replicas])

flow(bottom, top[, included_ensembles])

Replica "flow" between ensembles bottom and top.

flow_pd(bottom, top)

from_dict(dct)

matrix_and_dataframe(ens_i, ens_j, data[, ...])

Create sparse matrix and pandas.Dataframe from ensemble data.

mixing_matrix([steps, index_order, force])

Create the mixing matrix.

reorder_matrix(matrix, index_order)

Return dataframe with matrix row/columns in index_order.

to_dict()

transition_matrix([index_order, force])

Create the transition matrix.

trips(bottom, top)

Calculate round trips, up trips, and down trips.

Attributes

ensemble_order

ensemble_to_number

ensemble_to_string

n_ensembles

number_to_ensemble

number_to_string

string_to_ensemble

string_to_number