openff-interchange documentation

openff-interchange

VirtualSiteKey

pydantic model openff.interchange.models.VirtualSiteKey

Bases: TopologyKey

A unique identifier of a virtual site in the scope of a chemical topology.

Fields

• atom_indices (tuple[int] | None)

• match (Literal['once', 'all_permutations'])

• name (str)

• orientation_atom_indices (tuple[int, ...])

• type (str)

field atom_indices: tuple[int] | None = None

field orientation_atom_indices: tuple[int, ...] [Required]

The indices of the ‘orientation atoms’ which are used to define the position of this virtual site. The first atom is the ‘parent atom’ which defines which atom the virtual site is ‘attached’ to.

field type: str [Required]

The type of this virtual site parameter.

field name: str [Required]

The name of this virtual site parameter.

field match: Literal['once', 'all_permutations'] [Required]

The match attribute of the associated virtual site type