Analysis Tools

Path histograms

PathHistogram(left_bin_edges, bin_widths[, …])

N-dim sparse histogram for trajectories.

PathDensityHistogram(cvs, left_bin_edges, …)

Histogram for path density plot.

Replica network analysis

ReplicaNetwork(scheme, steps[, replicas])

Analysis tool for networks of replica exchanges.

ReplicaNetworkGraph(repx_network)

Wrapper for NetworkX graph object generated by replica exchange network.

Other analysis tools

ChannelAnalysis(steps, channels[, replica])

Analyze path sampling simulation for multiple channels.

ShootingPointAnalysis(steps, states)

Container and methods for shooting point analysis.