openff.toolkit.topology.HierarchyElement

class openff.toolkit.topology.HierarchyElement(scheme, identifier, atom_indices)[source]

An element in a metadata hierarchy scheme, such as a residue or chain.

__init__(scheme, identifier, atom_indices)[source]

Create a new hierarchy element.

Parameters

scheme (HierarchyScheme) – The scheme to which this HierarchyElement belongs
id (tuple of str and int) – Tuple of metadata values (not keys) that define the uniqueness criteria for this element
atom_indices (iterable int) – The indices of particles in scheme.parent that are in this element

Methods

`__init__`(scheme, identifier, atom_indices)	Create a new hierarchy element.
`atom`(index)	Get atom with a specified index.
`to_dict`()	Serialize this object to a basic dict of strings, ints, and floats

Attributes

`atoms`
`parent`

to_dict()[source]: Serialize this object to a basic dict of strings, ints, and floats

atom(index: int)[source]

Get atom with a specified index.