pengwann.interactions.AtomicInteractionContainer

class pengwann.interactions.AtomicInteractionContainer(sub_interactions)

Data structure for storing multiple AtomicInteraction objects.

This class exists simply to faciliate convenient indexing and filtering over a sequence of AtomicInteraction objects. AtomicInteractionContainer objects can be indexed in the same manner as numpy arrays e.g. interaction_container[i, j] will return all interactions between atoms i and j.

Attributes:

sub_interactionssequence of AtomicInteraction

The sequence of AtomicInteraction objects to be stored.

Methods

filter_by_species(symbols)	Return a subset of AtomicInteraction objects filtered by atomic species.
with_integrals(energies, mu[, ...])	Return an updated container with integrated descriptors for all interactions.

See also

AtomicInteraction

Examples

To obtain the AtomicInteraction between atoms 0 and 1:

>>> atomic_interaction_01 = interaction_container[0, 1]

To iterate over all AtomicInteraction objects:

>>> for atomic_interaction in interaction_container:
>>>     # Do something for each interaction.

To iterate over all the interactions between atom 0 and any other atom:

>>> for atomic_interaction in interaction_container[0]:
>>>     # Do something for each interaction.

To iterate over all interactions including certain atomic species/elemental symbols:

>>> symbols = ("Fe", "O")
>>> for atomic_interaction in interaction_container.filter_by_species(symbols):
>>>     # Do something for each Fe-O interaction.