Network

Functions for plotting the KineticTransitionNetwork object as a weighted graph. Nodes are minima (coloured by their function value), edges are present when transition states connect minima. The separation is inversely proportional to barrier height

topsearch.plotting.network.barrier_reweighting(ktn: KineticTransitionNetwork) → Graph

Calculate appropriate weighting for spring constants in the graph layout from barriers to ensure inversely proportional to barrier height. Returns reweighted network

topsearch.plotting.network.plot_network(ktn: KineticTransitionNetwork, label: str = '', colour_scheme: str = 'cool') → None

Plot the network using a weighted spring layout with larger barriers giving a larger separation between nodes