espaloma.graphs.utils.regenerate_impropers.regenerate_impropers

espaloma.graphs.utils.regenerate_impropers.regenerate_impropers(g: espaloma.graphs.graph.Graph, improper_def='smirnoff')

Method to regenerate the improper nodes according to the specified method of permuting the impropers. Modifies the esp.Graph’s heterograph in place and returns the new heterograph. NOTE: This will clear the data on all n4_improper nodes, including previously generated improper from JanossyPoolingImproper.