python-RAT/RATapi/examples/domains/domains_custom_XY.py at 30fdc6be2dbb7c1e88f1cb064ecc93fb3d675422 · DrPaulSharp/python-RAT · GitHub

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"""An example of using domains with a Custom XY model."""

import pathlib

import RATapi as RAT


def domains_custom_XY():
    """Calculate an example of a layer containing domains using a custom XY model.

    Domains custom XY models operate in the same way as domains custom layer models,
    in that there is an additional input to the custom model
    specifying the domain to be calculated.

    This is then used within the function to calculate the correct SLD profile
    for each contrast and domain. In this example, we simulate a hydrogenated layer
    on a silicon substrate, containing domains of a larger SLD, against D2O, SMW and water.
    """
    problem = RAT.Project(calculation="domains", model="custom xy", geometry="substrate/liquid")

    problem.parameters.append(name="Oxide Thickness", min=10.0, value=20.0, max=50.0, fit=True)
    problem.parameters.append(name="Layer Thickness", min=1.0, value=30.0, max=500.0, fit=True)
    problem.parameters.append(name="Layer SLD", min=-0.5e-6, value=-0.5e-6, max=0.0, fit=True)
    problem.parameters.append(name="Layer Roughness", min=2.0, value=5.0, max=7.0, fit=True)
    problem.parameters.append(name="Domain SLD", min=1.0e-6, value=1.0e-6, max=5.0e-6, fit=True)

    problem.bulk_in.set_fields(0, name="Silicon", value=2.073e-6, max=1.0, fit=False)
    problem.scalefactors.set_fields(0, min=0.8, value=1.0, max=1.1, fit=True)

    problem.bulk_out.append(name="SLD SMW", min=2.0e-6, value=2.073e-6, max=2.1e-6)
    problem.bulk_out.append(name="SLD H2O", min=-0.6e-6, value=-0.56e-6, max=-0.5e-6)

    # Add the custom file
    problem.custom_files.append(
        name="Domain Layer",
        filename="domains_XY_model.py",
        language="python",
        path=pathlib.Path(__file__).parent,
    )

    # Make contrasts
    problem.contrasts.append(
        name="D2O",
        background="Background 1",
        resolution="Resolution 1",
        scalefactor="Scalefactor 1",
        bulk_in="Silicon",
        bulk_out="SLD D2O",
        domain_ratio="Domain Ratio 1",
        data="Simulation",
        model=["Domain Layer"],
    )

    problem.contrasts.append(
        name="SMW",
        background="Background 1",
        resolution="Resolution 1",
        scalefactor="Scalefactor 1",
        bulk_in="Silicon",
        bulk_out="SLD SMW",
        domain_ratio="Domain Ratio 1",
        data="Simulation",
        model=["Domain Layer"],
    )

    problem.contrasts.append(
        name="H2O",
        background="Background 1",
        resolution="Resolution 1",
        scalefactor="Scalefactor 1",
        bulk_in="Silicon",
        bulk_out="SLD H2O",
        domain_ratio="Domain Ratio 1",
        data="Simulation",
        model=["Domain Layer"],
    )

    controls = RAT.Controls()
    problem, results = RAT.run(problem, controls)

    return problem, results


if __name__ == "__main__":
    problem, results = domains_custom_XY()
    RAT.plotting.plot_ref_sld(problem, results, True)