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"""
Python script to showcase the simple model language by resolving a stack string
and plotting SLD and reflectivity for neutrons.
Script requires matplotlib and refnx to run:
pip install matplotlib refnx
If ran without installing orsopy, remember to put folder in PYTHONPATH.
Be aware of other orsopy version that might be installed by pip.
To be sure run: pip uninstall orsopy
"""
import sys
import yaml
from matplotlib import pyplot
from numpy import linspace
from refnx.reflect import SLD, ReflectModel, Structure
from orsopy.fileio import model_language
q = linspace(0.001, 0.2, 200)
def main(txt=None):
if txt is None:
txt = sys.argv[1]
if txt.endswith(".yml"):
dtxt = yaml.safe_load(open(txt, "r").read())
if "data_source" in dtxt:
dtxt = dtxt["data_source"]
if "sample" in dtxt:
dtxt = dtxt["sample"]["model"]
sample = model_language.SampleModel(**dtxt)
txt += f"\n{sample.stack}"
else:
sample = model_language.SampleModel(stack=txt)
# initial model before resolving any names
print(repr(sample), "\n")
print("\n".join([repr(ss) for ss in sample.resolve_stack()]), "\n")
layers = sample.resolve_to_layers()
print("\n".join([repr(li) for li in layers]))
structure = Structure()
for lj in layers:
m = SLD(lj.material.get_sld() * 1e6)
structure |= m(lj.thickness.as_unit("angstrom"), lj.roughness.as_unit("angstrom"))
model = ReflectModel(structure, bkg=0.0)
structurex = Structure()
for lj in layers:
m = SLD(lj.material.get_sld(xray_energy="Cu") * 1e6)
structurex |= m(lj.thickness.as_unit("angstrom"), lj.roughness.as_unit("angstrom"))
modelx = ReflectModel(structurex, bkg=0.0)
pyplot.figure(figsize=(12, 5))
pyplot.subplot(121)
pyplot.semilogy(q, model(q), label="neutron")
pyplot.semilogy(q, modelx(q), label="x-ray (Cu)")
pyplot.legend()
pyplot.title(txt)
pyplot.xlabel("q [Å$^{-1}$]")
pyplot.ylabel("Neutron-reflectivity")
pyplot.subplot(122)
pyplot.plot(*structure.sld_profile(), label="neutron")
pyplot.plot(*structurex.sld_profile(), label="x-ray (Cu)")
pyplot.legend()
pyplot.title(txt)
pyplot.ylabel("SLD / $10^{-6} \\AA^{-2}$")
pyplot.xlabel("distance / $\\AA$")
pyplot.show()
if __name__ == "__main__":
main()
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