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kups.application.potential.classical.ewald

State-binding constructors for Ewald potentials.

These adapters take a :class:~kups.core.lens.Lens into a concrete simulation state and wire its particles, systems, neighbor list, and parameters into the state-agnostic factories in kups.potential.classical.ewald.

Parameters may live on the state (state.ewald_parameters) or be passed directly via parameters=; in the latter case they are bound with a constant lens and the state need not carry a parameter field. For incremental (probe) updates with constant parameters, the cache is read from a conventional ewald_cache attribute.

IsCachedEwaldGraphState

Bases: IsEwaldGraphState, Protocol

:class:IsEwaldGraphState carrying an incremental-update cache (params passed in).

Source code in src/kups/application/potential/classical/ewald.py 
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class IsCachedEwaldGraphState[Cache](IsEwaldGraphState, Protocol):
    """:class:`IsEwaldGraphState` carrying an incremental-update cache (params passed in)."""

    @property
    def ewald_cache(self) -> Cache: ...

IsEwaldGraphState

Bases: IsState[IsEwaldPointData, HasCell[Periodic3D]], IsNeighborListState[IsUniversalNeighborlistParams], Protocol

Particles, systems, and neighbor list for an Ewald graph (no parameters).

Source code in src/kups/application/potential/classical/ewald.py 
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class IsEwaldGraphState(
    IsState[IsEwaldPointData, HasCell[Periodic3D]],
    IsNeighborListState[IsUniversalNeighborlistParams],
    Protocol,
):
    """Particles, systems, and neighbor list for an Ewald graph (no parameters)."""

IsEwaldState

Bases: IsEwaldGraphState, Protocol

:class:IsEwaldGraphState that also carries Ewald parameters on the state.

Source code in src/kups/application/potential/classical/ewald.py 
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class IsEwaldState[Params](IsEwaldGraphState, Protocol):
    """:class:`IsEwaldGraphState` that also carries Ewald parameters on the state."""

    @property
    def ewald_parameters(self) -> Params: ...

make_ewald_from_state(state, probe=None, *, parameters=None, gradient=None, include_exclusion_mask=False, neighborlist_factory=AdaptiveNeighborList.from_state) 

make_ewald_from_state(
    state: Lens[
        State,
        IsEwaldState[MaybeCached[EwaldParameters, Any]],
    ],
    probe: None = None,
    *,
    parameters: None = None,
    gradient: None = None,
    include_exclusion_mask: bool = False,
    neighborlist_factory: NeighborListFactory[
        IsEwaldState[MaybeCached[EwaldParameters, Any]]
    ] = ...,
) -> EwaldPotential[
    State, EmptyType, EmptyType, Patch[Any]
]

make_ewald_from_state(
    state: Lens[
        State,
        IsEwaldState[MaybeCached[EwaldParameters, Any]],
    ],
    probe: None = None,
    *,
    parameters: None = None,
    gradient: Lens[Geometry, PositionsAndCell],
    include_exclusion_mask: bool = False,
    neighborlist_factory: NeighborListFactory[
        IsEwaldState[MaybeCached[EwaldParameters, Any]]
    ] = ...,
) -> EwaldPotential[
    State, PositionsAndCell, EmptyType, Patch[Any]
]

make_ewald_from_state(
    state: Lens[
        State,
        IsEwaldState[
            HasCache[
                EwaldParameters,
                EwaldCache[EmptyType, EmptyType],
            ]
        ],
    ],
    probe: Probe[
        State, P, IsGraphProbe[IsEwaldPointData, Literal[2]]
    ],
    *,
    parameters: None = None,
    gradient: None = None,
    include_exclusion_mask: bool = False,
    neighborlist_factory: NeighborListFactory[
        IsEwaldState[
            HasCache[
                EwaldParameters,
                EwaldCache[EmptyType, EmptyType],
            ]
        ]
    ] = ...,
) -> EwaldPotential[State, EmptyType, EmptyType, P]

make_ewald_from_state(
    state: Lens[
        State,
        IsEwaldState[
            HasCache[
                EwaldParameters,
                EwaldCache[PositionsAndCell, EmptyType],
            ]
        ],
    ],
    probe: Probe[
        State, P, IsGraphProbe[IsEwaldPointData, Literal[2]]
    ],
    *,
    parameters: None = None,
    gradient: Lens[Geometry, PositionsAndCell],
    include_exclusion_mask: bool = False,
    neighborlist_factory: NeighborListFactory[
        IsEwaldState[
            HasCache[
                EwaldParameters,
                EwaldCache[PositionsAndCell, EmptyType],
            ]
        ]
    ] = ...,
) -> EwaldPotential[State, PositionsAndCell, EmptyType, P]

make_ewald_from_state(
    state: Lens[State, IsEwaldGraphState],
    probe: None = None,
    *,
    parameters: EwaldParameters,
    gradient: None = None,
    include_exclusion_mask: bool = False,
    neighborlist_factory: NeighborListFactory[
        IsEwaldGraphState
    ] = ...,
) -> EwaldPotential[
    State, EmptyType, EmptyType, Patch[Any]
]

make_ewald_from_state(
    state: Lens[State, IsEwaldGraphState],
    probe: None = None,
    *,
    parameters: EwaldParameters,
    gradient: Lens[Geometry, PositionsAndCell],
    include_exclusion_mask: bool = False,
    neighborlist_factory: NeighborListFactory[
        IsEwaldGraphState
    ] = ...,
) -> EwaldPotential[
    State, PositionsAndCell, EmptyType, Patch[Any]
]

make_ewald_from_state(
    state: Lens[
        State,
        IsCachedEwaldGraphState[
            EwaldCache[EmptyType, EmptyType]
        ],
    ],
    probe: Probe[
        State, P, IsGraphProbe[IsEwaldPointData, Literal[2]]
    ],
    *,
    parameters: EwaldParameters,
    gradient: None = None,
    include_exclusion_mask: bool = False,
    neighborlist_factory: NeighborListFactory[
        IsCachedEwaldGraphState[
            EwaldCache[EmptyType, EmptyType]
        ]
    ] = ...,
) -> EwaldPotential[State, EmptyType, EmptyType, P]

make_ewald_from_state(
    state: Lens[
        State,
        IsCachedEwaldGraphState[
            EwaldCache[PositionsAndCell, EmptyType]
        ],
    ],
    probe: Probe[
        State, P, IsGraphProbe[IsEwaldPointData, Literal[2]]
    ],
    *,
    parameters: EwaldParameters,
    gradient: Lens[Geometry, PositionsAndCell],
    include_exclusion_mask: bool = False,
    neighborlist_factory: NeighborListFactory[
        IsCachedEwaldGraphState[
            EwaldCache[PositionsAndCell, EmptyType]
        ]
    ] = ...,
) -> EwaldPotential[State, PositionsAndCell, EmptyType, P]

Create an Ewald potential from a typed state, optionally with incremental updates.

When probe is None, builds a static potential by extracting components directly from the state. When a probe is provided, the potential supports incremental (cached) evaluation via the probe's patch mechanism.

Parameters:

Name Type Description Default
state Any

Lens focusing on the Ewald state (particles, systems, neighborlist, plus ewald_parameters when parameters is not given).

 required
probe Any

Probe for incremental updates. None for a static potential.

 None
parameters EwaldParameters | None

Constant Ewald parameters. When given they are bound with a constant lens and the state need not carry ewald_parameters; with a probe, the cache is read from state.ewald_cache.

 None
gradient Lens[Geometry, Any] | None

Relaxation filter Lens[Geometry, PositionsAndCell] selecting the optimizer DOFs to differentiate. Composed with the PointCloud-to-Geometry adapter; None computes no gradients.

 None
include_exclusion_mask bool

Whether to include the exclusion correction term in the returned potential.

 False

Returns:

Type Description
Any

An EwaldPotential combining short-range, long-range,
Any

self-energy, and (optionally) exclusion-correction terms.
Source code in src/kups/application/potential/classical/ewald.py 
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def make_ewald_from_state(
    state: Any,
    probe: Any = None,
    *,
    parameters: EwaldParameters | None = None,
    gradient: Lens[Geometry, Any] | None = None,
    include_exclusion_mask: bool = False,
    neighborlist_factory: NeighborListFactory[Any] = AdaptiveNeighborList.from_state,
) -> Any:
    """Create an Ewald potential from a typed state, optionally with incremental updates.

    When ``probe`` is ``None``, builds a static potential by extracting
    components directly from the state.  When a probe is provided, the
    potential supports incremental (cached) evaluation via the probe's
    patch mechanism.

    Args:
        state: Lens focusing on the Ewald state (particles, systems,
            neighborlist, plus ``ewald_parameters`` when ``parameters`` is not
            given).
        probe: Probe for incremental updates. ``None`` for a static
            potential.
        parameters: Constant Ewald parameters. When given they are bound with a
            constant lens and the state need not carry ``ewald_parameters``;
            with a ``probe``, the cache is read from ``state.ewald_cache``.
        gradient: Relaxation filter ``Lens[Geometry, PositionsAndCell]`` selecting
            the optimizer DOFs to differentiate. Composed with the
            ``PointCloud``-to-``Geometry`` adapter; ``None`` computes no
            gradients.
        include_exclusion_mask: Whether to include the exclusion
            correction term in the returned potential.

    Returns:
        An ``EwaldPotential`` combining short-range, long-range,
        self-energy, and (optionally) exclusion-correction terms.
    """
    gradient_lens: Any = EMPTY_LENS
    patch_idx_view = empty_patch_idx_view
    if gradient is not None:
        gradient_lens = pointcloud_geometry.nest(gradient)
        patch_idx_view = position_and_cell_idx_view
    if parameters is not None:
        param_view = const_lens(parameters)
    else:
        param_view = state.focus(
            lambda x: (
                x.ewald_parameters.data
                if isinstance(x.ewald_parameters, HasCache)
                else x.ewald_parameters
            )
        )
    cache_view = None
    if probe is not None:
        if parameters is None:
            param_view = state.focus(lambda x: x.ewald_parameters.data)
            cache_view = state.focus(lambda x: x.ewald_parameters.cache)
        else:
            cache_view = state.focus(lambda x: x.ewald_cache)

    def neighborlist_view(s: Any) -> NeighborList[Literal[2]]:
        return neighborlist_factory(state(s), param_view(s).cutoff)

    return make_ewald_potential(
        state.focus(lambda x: x.particles),
        state.focus(lambda x: x.systems),
        neighborlist_view,
        param_view,
        cache_view,
        probe,
        gradient_lens,
        EMPTY_LENS,
        EMPTY_LENS,
        patch_idx_view=patch_idx_view,
        include_exclusion_mask=include_exclusion_mask,
    )