Grouper.counting module

class Grouper.counting.GraphBase

Bases: object

apply_enumeration_theorem(cycle_index, ntypes)

filter_inventory(inventory, edge_types, colors, edge_list)

generate_inventory(pattern_types, cycle_index=None, nnodes=None)

Prints the pattern inventory using the cycle index polynomial for the specified number of atom types (ntypes), with optional atom type substitutions.

Parameters:

ntypes (int) – Number of atom types.
atom_types (dict, optional) – A dictionary mapping atom type symbols to their names, e.g., {“t1”: “C”, “t2”: “O”}.

generate_permutations(values, coords)

get_cycle_index(permutation_group)

get_edges(vertexpositions, nn_dst, atol=0.1)

plot()

class Grouper.counting.NodeColoredGraph(edge_list, node_colors): Bases: GraphBase