cgexplore.topologies.CustomTopology

class cgexplore.topologies.CustomTopology(building_blocks, vertex_prototypes, edge_prototypes, vertex_alignments=None, vertex_positions=None, reaction_factory=GenericReactionFactory(), num_processes=1, optimizer=<stk._internal.optimizers.null.NullOptimizer object>, scale_multiplier=1.0)

Bases: object

Container for a custom topology graph.

Methods

construct

Construct topology.

Parameters:

• building_blocks (Iterable[BuildingBlock] | dict[BuildingBlock, Sequence[int]])

• vertex_prototypes (Sequence[Vertex])

• edge_prototypes (Sequence[Edge])

• vertex_alignments (dict[int, int] | None)

• vertex_positions (dict[int, ndarray] | None)

• reaction_factory (ReactionFactory)

• num_processes (int)

• optimizer (Optimizer)

• scale_multiplier (float)

construct()

Construct topology.

Return type:

ConstructionResult