tfep.tests.app.check_atom_groups

tfep.tests.app.check_atom_groups(tfep_map_cls: Type[TFEPMapBase], fix_origin: bool, fix_orientation: bool, mapped_atoms: Sequence[int] | str | None, conditioning_atoms: Sequence[int] | str | None, expected_mapped: List[int] | None, expected_conditioning: List[int] | None, expected_fixed: List[int] | None, expected_mapped_fixed_removed: List[int] | None, expected_conditioning_fixed_removed: List[int] | None, round_trip: bool = True, **kwargs)

Test selection of mapped, conditioning, fixed, and reference frame atoms.

This also tests: - That a forward-inverse round trip yields the original input. - That the conditioning atoms are not changed but affect the output. - That the fixed atoms are not changed and do not affect the output.

Parameters:

round_trip (bool, optional) – If False, this will not check that a forward-inverse round trip yields the original input.