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#!/usr/bin/python
# coding=UTF-8
# ex:ts=4:sw=4:et=on
# Copyright (c) 2013, Mathijs Dumon
# All rights reserved.
# Complete license can be found in the LICENSE file.
import unittest
import numpy as np
from pyxrd.calculations.data_objects import AtomData, AtomTypeData, ComponentData
from pyxrd.calculations.components import get_factors
__all__ = [
'TestComponentCalcs',
]
class TestComponentCalcs(unittest.TestCase):
def setUp(self):
self.atom_type_data = AtomTypeData( # this is the data for a H atom
par_a = np.asanyarray([0.413048,0.294953,0.187491,0.080701,0.023736]),
par_b = np.asanyarray([15.569946,32.398468,5.711404,61.889874,1.334118]),
par_c = 0.000049,
debye = 0
)
self.layer_atom = AtomData(
atom_type = self.atom_type_data,
pn = 1,
default_z = 0,
z = 0
)
self.interlayer_atom = AtomData(
atom_type = self.atom_type_data,
pn = 1,
default_z = 0.55,
z = 0.55
)
self.component_data = ComponentData(
layer_atoms = [self.layer_atom, ],
interlayer_atoms = [self.interlayer_atom, ],
volume = 1.0,
weight = 1.0,
d001 = 0.55,
default_c = 0.6,
delta_c = 0.02,
lattice_d = 0.45
)
def tearDown(self):
del self.interlayer_atom
del self.layer_atom
del self.atom_type_data
def test_not_none(self):
self.assertIsNotNone(self.atom_type_data)
self.assertIsNotNone(self.layer_atom)
self.assertIsNotNone(self.interlayer_atom)
def test_get_factors(self):
result = get_factors(
np.asanyarray([2.2551711385, 2.478038901, 2.7001518288, 2.9214422642, 3.1418428, 3.3612863, 3.5797059197, 3.7970351263]),
self.component_data
)
self.assertIsNotNone(result)
pass # end of class
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