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.