from typing import Optional
from easyscience import global_object
from numpy import arange
from ..collections.layer_collection import LayerCollection
from ..elements.layers.layer import Layer
from ..elements.materials.material import Material
from .base_assembly import BaseAssembly
[docs]
class GradientLayer(BaseAssembly):
"""A set of discrete gradient layers changing from the front to the back material.
The front layer is where the neutron beam starts in, it has an index of 0.
"""
[docs]
def __init__(
self,
front_material: Optional[Material] = None,
back_material: Optional[Material] = None,
thickness: Optional[float] = 2.0,
roughness: Optional[float] = 0.2,
discretisation_elements: int = 10,
name: str = 'EasyGradienLayer',
unique_name: Optional[str] = None,
interface=None,
):
"""Constructor.
:param front_material: Material of front of the layer
:param back_material: Material of back of the layer
:param thickness: Thicknkess of the layer
:param roughness: Roughness of the layer
:param discretisation_elements: Number of discrete layers
:param name: Name for gradient layer, defaults to 'EasyGradienLayer'.
:param interface: Calculator interface, defaults to `None`.
"""
if front_material is None:
front_material = Material(0.0, 0.0, 'Air')
self._front_material = front_material
if back_material is None:
back_material = Material(6.36, 0.0, 'D2O')
self._back_material = back_material
if discretisation_elements < 2:
raise ValueError('Discretisation elements must be greater than 2.')
self._discretisation_elements = discretisation_elements
gradient_layers = _prepare_gradient_layers(
front_material=front_material,
back_material=back_material,
discretisation_elements=discretisation_elements,
interface=interface,
)
super().__init__(
layers=gradient_layers,
name=name,
unique_name=unique_name,
interface=interface,
type='Gradient-layer',
)
self._setup_thickness_constraints()
self._enable_thickness_constraints()
self._setup_roughness_constraints()
self._enable_roughness_constraints()
# Set the thickness and roughness properties
self.thickness = thickness
self.roughness = roughness
@property
def thickness(self) -> float:
"""Get the thickness of the gradient layer in Angstrom."""
return self.front_layer.thickness.value * self._discretisation_elements
@thickness.setter
def thickness(self, thickness: float) -> None:
"""Set the thickness of the gradient layer.
:param thickness: Thickness of the gradient layer in Angstroms.
"""
self.front_layer.thickness.value = thickness / self._discretisation_elements
@property
def roughness(self) -> float:
"""Get the Roughness of the gradient layer in Angstrom."""
return self.front_layer.roughness.value
@roughness.setter
def roughness(self, roughness: float) -> None:
"""Set the roughness of the gradient layer.
:param roughness: Roughness of the gradient layer in Angstroms.
"""
self.front_layer.roughness.value = roughness
@property
def _dict_repr(self) -> dict[str, str]:
"""A simplified dict representation."""
return {
'thickness': float(self.thickness), # Conversion to float is necessary to prevent property reference in dict
'discretisation_elements': int(self._discretisation_elements), # Same as above
'back_layer': self.back_layer._dict_repr,
'front_layer': self.front_layer._dict_repr,
}
[docs]
def as_dict(self, skip: Optional[list[str]] = None) -> dict:
"""Produces a cleaned dict using a custom as_dict method to skip necessary things.
The resulting dict matches the parameters in __init__
:param skip: List of keys to skip, defaults to `None`.
"""
this_dict = super().as_dict(skip=skip)
# Determined in __init__
del this_dict['layers']
return this_dict
def _linear_gradient(
front_value: float,
back_value: float,
discretisation_elements: int,
) -> list[float]:
discrete_step = (back_value - front_value) / discretisation_elements
if discrete_step != 0:
# Both front and back values are included
gradient = arange(front_value, back_value + discrete_step, discrete_step)
else:
gradient = [front_value] * discretisation_elements
return gradient
def _prepare_gradient_layers(
front_material: Material,
back_material: Material,
discretisation_elements: int,
interface=None,
) -> LayerCollection:
gradient_sld = _linear_gradient(
front_value=front_material.sld.value,
back_value=back_material.sld.value,
discretisation_elements=discretisation_elements,
)
gradient_isld = _linear_gradient(
front_value=front_material.isld.value,
back_value=back_material.isld.value,
discretisation_elements=discretisation_elements,
)
gradient_layers = []
for i in range(discretisation_elements):
material_i = Material(gradient_sld[i], gradient_isld[i], interface=interface)
layer = Layer(
material=material_i,
thickness=0.0,
roughness=0.0,
name=str(i),
interface=interface,
unique_name=global_object.generate_unique_name('GradientLayer'),
)
gradient_layers.append(layer)
return LayerCollection(gradient_layers)
