pylj.model

The physical model a simulation runs: the species and the potential between each pair of them.

Simulation models.

class pylj.model.Model(species: Sequence[Species], pair_potentials: Mapping[tuple[Species, Species], PairPotential])

Bases: object

The species in a simulation and the potential between each pair of them.

Every pair of species, including each species with itself, has one entry in pair_potentials, keyed by the two species in either order.

Parameters:

• species – The species, assigned to the atoms in turn when a configuration is placed.

• pair_potentials – The potential between each pair of species.

Raises:

• ValueError – If species is empty or repeats a species, a key of pair_potentials is not a pair, an entry of pair_potentials names something that is not one of the species, a pair of species has no potential, or a cross pair is given in both orders.

• TypeError – If species is a single Species rather than a sequence, an item of species is not a Species, pair_potentials is not a mapping, or a value in pair_potentials is not a PairPotential instance.

property species: tuple[Species, ...]

The species, in the order they are assigned to atoms.

property pair_potentials: Mapping[tuple[Species, Species], PairPotential]

The potential between each pair of species.

classmethod single(species: Species, potential: PairPotential) → Self

Builds the model for one species.

Parameters:

• species – The one species.

• potential – The potential between two atoms of it.

potential(one: Species, other: Species) → PairPotential

Looks up the potential between two species.

The pair may be given in either order.

Parameters:

• one – One species of the pair.

• other – The other species; the same one for a pair of like atoms.

Raises:

KeyError – If either species is not in the model.