class EasyReflectometry.sample.elements.layers.layer_area_per_molecule.LayerAreaPerMolecule

Bases: Layer

The LayerAreaPerMolecule class allows a layer to be defined in terms of some molecular formula an area per molecule, and a solvent.

material: MaterialSolvated

Material that makes up the layer.

__init__(molecular_formula, thickness, solvent, solvent_fraction, area_per_molecule, roughness, name='EasyLayerAreaPerMolecule', interface=None)

Constructor.

Parameters:

• molecular_formula (str) – Formula for the molecule in the layer.

• thickness (Parameter) – Layer thickness in Angstrom.

• solvent (Material) – Solvent containing the molecule.

• solvent_fraction (Parameter) – Fraction of solvent in layer. Fx solvation or surface coverage.

• area_per_molecule (Parameter) – Area per molecule in the layer

• roughness (Parameter) – Upper roughness on the layer in Angstrom.

• name (str) – Name of the layer, defaults to “EasyLayerAreaPerMolecule”

• interface – Interface object, defaults to None

classmethod default(interface=None)

A default instance for layer defined from molecule formula and area per molecule.

Parameters:

interface – Calculator interface, defaults to None.

Return type:

LayerAreaPerMolecule

classmethod from_pars(molecular_formula, thickness, solvent, solvent_fraction, area_per_molecule, roughness, name='EasyLayerAreaPerMolecule', interface=None)

An instance for a layer described with the area per molecule, where the parameters are known.

Parameters:

• molecular_formula (str) – Formula for the molecule in the layer.

• thickness (float) – Layer thickness in Angstrom.

• solvent (Material) – Solvent in the layer.

• solvent_fraction (float) – Fraction of solvent in layer. Fx solvation or coverage.

• area_per_molecule (float) – Area per molecule.

• roughness (float) – Upper roughness on the layer in Angstrom.

• name (str) – Identifier, defaults to ‘EasyLayerAreaPerMolecule’.

• interface – Calculator interface, defaults to None.

Return type:

LayerAreaPerMolecule

property area_per_molecule: Parameter

Get the area per molecule.

property molecule: Material

Get the molecule material.

property solvent: Material

Get the solvent material.

property solvent_fraction: Parameter

Get the fraction of the layer occupied by the solvent. This could be a result of either water solvating the molecule, or incomplete surface coverage of the molecules.

user_data: dict

property molecular_formula: str

Get the formula of molecule the layer.

as_dict(skip=None)

Produces a cleaned using a austom as_dict method to skip necessary things.

Parameters:

skip (Optional[list]) – List of keys to skip, defaults to None.

Return type:

dict[str, str]