autofragment.multilevel.layers

Computational layer definitions for multi-level methods.

This module defines data structures for representing multi-level computational schemes like ONIOM, where different regions of a molecular system are treated at different levels of theory.

Example

>>> from autofragment.multilevel import LayerType, ComputationalLayer
>>> qm_layer = ComputationalLayer(
...     name="active_site",
...     layer_type=LayerType.HIGH,
...     method="B3LYP",
...     basis_set="6-31G*",
...     atom_indices={0, 1, 2, 3, 4}
... )

Classes

ComputationalLayer(name, layer_type, method)	A single computational layer in a multi-level scheme.
EmbeddingType(value)	Type of embedding for QM/MM calculations.
LayerType(value)	Type of computational layer in a multi-level scheme.
LinkAtom(qm_atom_index, mm_atom_index[, ...])	A link atom placed at a covalent boundary between layers.
MultiLevelScheme(name[, layers, ...])	Container for multiple computational layers.