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# This file is part of xrayutilities.
#
# xrayutilities is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program; if not, see <http://www.gnu.org/licenses/>.
#
# Copyright (C) 2019-2020 Dominik Kriegner <dominik.kriegner@gmail.com>
import unittest
import numpy
import xrayutilities as xu
try:
import lmfit
except ImportError:
lmfit = None
@unittest.skipIf(lmfit is None, "the lmfit Python package is needed")
class Test_DynamicalModel(unittest.TestCase):
# define used layer stack
sub = xu.simpack.Layer(xu.materials.GaAs, numpy.inf)
lay = xu.simpack.Layer(xu.materials.AlGaAs(0.75), 995.64, relaxation=0.0)
pls = xu.simpack.PseudomorphicStack001("AlGaAs on GaAs", sub, lay)
hkl = (0, 0, 4)
# simulation parameters
kwargs = dict(I0=1e6, background=0, resolution_width=1e-5)
@classmethod
def setUpClass(cls):
cls.sdyn = xu.simpack.SimpleDynamicalCoplanarModel(
cls.pls, **cls.kwargs
)
cls.dyn = xu.simpack.DynamicalModel(cls.pls, **cls.kwargs)
cls.fms = xu.simpack.FitModel(cls.sdyn)
cls.fmd = xu.simpack.FitModel(cls.dyn)
qz = numpy.linspace(4.40, 4.50, 2000)
cls.ai = xu.simpack.coplanar_alphai(0, qz)
def test_Calculation(self):
sim = self.dyn.simulate(self.ai, hkl=self.hkl)
self.assertEqual(len(sim), len(self.ai))
self.assertTrue(numpy.all(sim >= self.kwargs["background"]))
self.assertTrue(numpy.all(sim <= self.kwargs["I0"]))
def test_FitModel_eval(self):
sim1 = self.sdyn.simulate(self.ai, hkl=self.hkl)
p = self.fms.make_params()
sim2 = self.fms.eval(p, x=self.ai, hkl=self.hkl)
for v1, v2 in zip(sim1, sim2):
self.assertAlmostEqual(v1, v2, places=10)
def test_FitModel_eval_dyn(self):
sim1 = self.dyn.simulate(self.ai, hkl=self.hkl)
p = self.fmd.make_params()
sim2 = self.fmd.eval(p, x=self.ai, hkl=self.hkl)
for v1, v2 in zip(sim1, sim2):
self.assertAlmostEqual(v1, v2, places=10)
def test_Consistency(self):
sim1 = self.sdyn.simulate(self.ai, hkl=self.hkl)
sim2 = self.dyn.simulate(self.ai, hkl=self.hkl)
self.assertEqual(len(sim1), len(sim2))
self.assertEqual(numpy.argmax(sim1), numpy.argmax(sim2))
self.assertAlmostEqual(
xu.math.fwhm_exp(self.ai, sim1),
xu.math.fwhm_exp(self.ai, sim2),
places=4,
)
self.assertTrue(
xu.math.fwhm_exp(self.ai, sim1) >= self.kwargs["resolution_width"]
)
if __name__ == "__main__":
unittest.main()
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