bbprepared.selectors.Selector¶

class bbprepared.selectors.Selector[source]¶

Bases: object

Select atom ids in stk molecules by deleters.

Methods

`get_atomic_positions`
`select_atoms`
`yield_stepwise`

get_atomic_positions(molecule)[source]¶

Parameters:: molecule (BuildingBlock)
Return type:: tuple[ndarray[tuple[Any, …], dtype[float64]], …]

select_atoms(molecule)[source]¶

Parameters:: molecule (BuildingBlock)
Return type:: tuple[int, …]

yield_stepwise(molecule)[source]¶

Parameters:: molecule (BuildingBlock)
Return type:: Iterator[tuple[int, …]]