def test_parse_spectrum_file(fname):
specdicts = io.parse_spectrum_file(fname)
assert specdicts
for specdict in specdicts:
assert specdict.keys() == specdicts[0].keys()
assert "intensity" in specdict
assert "energy" in specdict
def test_parse_invalid_spectrum_file():
with pytest.raises(FileNotFoundError):
io.parse_spectrum_file("tests/fixtures/nonexistent.txt")
with pytest.raises(ValueError):
io.parse_spectrum_file("tests/fixtures/faulty.xy")
with pytest.raises(ValueError):
io.parse_spectrum_file("tests/fixtures/ag-fitted.xpl")
def test_spectrum_container():
class ObservingException(Exception):
pass
def cb_exception(*_args):
raise ObservingException
specdicts = io.parse_spectrum_file("tests/fixtures/TiO2-110-f.txt")
spectra = SpectrumContainer()
for specdict in specdicts:
spectra.add_spectrum(**specdict)
assert len(specdicts) == len(spectra)
spectra.connect("changed-spectrum", cb_exception)
spectra.connect("changed-peak", cb_exception)
with pytest.raises(ObservingException):
spectra.spectra[0].normalization_divisor = 3.1
with pytest.raises(ObservingException):
spectrum = spectra.spectra[1]
peak = spectrum.model.add_peak("p1", area=50, fwhm=0.3, position=3)
peak.set_constraint("fwhm", max=4.2)
spectra2 = SpectrumContainer()
assert len(spectra2) == len(specdicts)
SpectrumContainer.cleanup()
def tio2f():
"""TiO2-110-f dataset containing 22 individual spectra."""
specdicts = io.parse_spectrum_file("tests/fixtures/TiO2-110-f.txt")
return Spectrum(**specdicts[3])
# pylint: disable=missing-docstring
# pylint: disable=redefined-outer-name
import pytest
import numpy as np
import matplotlib.pyplot as plt
from gxps.spectrum import Spectrum
from gxps import io
from gxps import processing as proc
########## Fixtures
parsed_sdicts = [
io.parse_spectrum_file("tests/fixtures/TiO2-110-f.txt"),
io.parse_spectrum_file("tests/fixtures/Al-NE-FeCr-S02p6-Fe2p-3.xy"),
io.parse_spectrum_file("tests/fixtures/21-04_015-XAS_100.xy"),
]
parsed_spectra = [Spectrum(**sdictlist[-1]) for sdictlist in parsed_sdicts]
@pytest.fixture
def tio2f():
"""TiO2-110-f dataset containing 22 individual spectra."""
specdicts = io.parse_spectrum_file("tests/fixtures/TiO2-110-f.txt")
return Spectrum(**specdicts[3])
parsed_spectra.append(Spectrum(
energy=[1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11],
intensity=[4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14],