TIS Analysis API

Abstract classes

MultiEnsembleSamplingAnalyzer([ensembles]) Abstract class for statistics from MC steps sampling multiple ensembles.

Result data class

TransitionDictResults(results_dict, network) Analysis result object for properties of a transition.

Flux calculations

DictFlux(flux_dict) Pre-calculated flux, provided as a dict.
MinusMoveFlux(scheme[, flux_pairs]) Calculating the flux from the minus move.

Histogrammers

EnsembleHistogrammer(ensembles, f, …) Generic code to calculate the properly weighted histograms of trajectory properties per ensemble.
PathLengthHistogrammer(ensembles[, …]) Histogramming path length distribution

Transition probability

StandardTransitionProbability(transition, …) Calculate the transition probability according to the TCP/CTP split.
ConditionalTransitionProbability(ensembles, …) Calculate the conditional transition probability, P(B|A_m)

Crossing probability function

FullHistogramMaxLambdas(transition, …[, …]) Histogramming the full max-lambda function (one way of getting TCP)
TotalCrossingProbability(max_lambda_calc[, …]) Calculate the total crossing probability function.

Full TIS analysis

TISAnalysis(network, flux_method, …) Generic class for TIS analysis.
StandardTISAnalysis(network[, steps, …]) Standard TIS analysis: flux, TCP, CTP.