def test_right_hkl_number_calculated_for_BCC(self):
"""Assert that the right number of hkl sets is returned for BCC"""
_structure_name = "BCC"
_handler = BraggEdgeCalculator(structure_name=_structure_name,
number_of_set=5)
_handler.calculate_hkl()
_hkl = _handler.hkl
self.assertEqual(5, len(_hkl))
def test_d_spacing_for_first_hkl_of_bcc(self):
"""Assert the d_spacing values for the first BCC structure are correct"""
_handler = BraggEdgeCalculator(structure_name = "BCC", lattice=1.)
_handler.calculate_hkl()
_handler.calculate_bragg_edges()
self.assertAlmostEqual(0.7071, _handler.d_spacing[0], delta=0.0001)
self.assertAlmostEqual(0.5, _handler.d_spacing[1], delta=0.0001)
self.assertAlmostEqual(0.4083, _handler.d_spacing[2], delta=0.0001)
def test_right_hkl_number_calculated_for_BCC(self):
"""Assert that the right number of hkl sets is returned for BCC"""
_structure_name = "BCC"
_handler = BraggEdgeCalculator(structure_name = _structure_name,
number_of_set = 5)
_handler.calculate_hkl()
_hkl = _handler.hkl
self.assertEqual(5, len(_hkl))
def test_bragg_edge_for_first_hkl_of_bcc(self):
"""Assert the bragg edge values for the first BCC structure are correct"""
_handler = BraggEdgeCalculator(structure_name = "BCC", lattice=1.)
_handler.calculate_hkl()
_handler.calculate_bragg_edges()
self.assertAlmostEqual(1.4142, _handler.bragg_edges[0], delta=0.0001)
self.assertAlmostEqual(1.0, _handler.bragg_edges[1], delta=0.0001)
self.assertAlmostEqual(0.8165, _handler.bragg_edges[2], delta=0.0001)
def test_right_hkl_set_is_calculated_for_BCC(self):
"""Assert that the right set of hkl sets is returned for BCC"""
_structure_name = "BCC"
_handler = BraggEdgeCalculator(structure_name=_structure_name,
number_of_set=5)
_handler.calculate_hkl()
_hkl = _handler.hkl
self.assertEqual([1, 1, 0], _hkl[0])
self.assertEqual([2, 0, 0], _hkl[1])
self.assertEqual([2, 1, 1], _hkl[2])
self.assertEqual([2, 2, 0], _hkl[3])
self.assertEqual([2, 2, 2], _hkl[4])
def test_right_hkl_set_is_calculated_for_BCC(self):
"""Assert that the right set of hkl sets is returned for BCC"""
_structure_name = "BCC"
_handler = BraggEdgeCalculator(structure_name = _structure_name,
number_of_set = 5)
_handler.calculate_hkl()
_hkl = _handler.hkl
self.assertEqual([1, 1, 0], _hkl[0])
self.assertEqual([2, 0, 0], _hkl[1])
self.assertEqual([2, 1, 1], _hkl[2])
self.assertEqual([2, 2, 0], _hkl[3])
self.assertEqual([2, 2, 2], _hkl[4])
def test_d_spacing_for_first_hkl_of_bcc(self):
"""Assert the d_spacing values for the first BCC structure are correct"""
_handler = BraggEdgeCalculator(structure_name="BCC", lattice=1.)
_handler.calculate_hkl()
_handler.calculate_bragg_edges()
self.assertAlmostEqual(0.7071, _handler.d_spacing[0], delta=0.0001)
self.assertAlmostEqual(0.5, _handler.d_spacing[1], delta=0.0001)
self.assertAlmostEqual(0.4083, _handler.d_spacing[2], delta=0.0001)
def test_bragg_edge_for_first_hkl_of_bcc(self):
"""Assert the bragg edge values for the first BCC structure are correct"""
_handler = BraggEdgeCalculator(structure_name="BCC", lattice=1.)
_handler.calculate_hkl()
_handler.calculate_bragg_edges()
self.assertAlmostEqual(1.4142, _handler.bragg_edges[0], delta=0.0001)
self.assertAlmostEqual(1.0, _handler.bragg_edges[1], delta=0.0001)
self.assertAlmostEqual(0.8165, _handler.bragg_edges[2], delta=0.0001)
def test_calculate_bragg_edges_algorithm_fail_when_no_lattice_given(self):
"""Assert that ValueError is correctly raised when no lattice is provided"""
_handler = BraggEdgeCalculator(structure_name="BCC")
self.assertRaises(ValueError, _handler.calculate_bragg_edges)
def test_right_structure_name_is_passed_in_assigned(self):
"""Assert that structure name assigned is correctly saved"""
_structure_name = "BCC"
_handler = BraggEdgeCalculator()
_handler.structure = _structure_name
self.assertEqual("BCC", _handler.structure)
def test_right_structure_name_is_passed_in_constructor(self):
"""Assert that structure name passed in constructor is correctly used"""
_structure_name = "BCC"
_handler = BraggEdgeCalculator(structure_name=_structure_name)
self.assertEqual("BCC", _handler.structure)
def test_calling_without_arguments(self):
"""Testing that class can be called with default arguments from python2 and 3"""
_handler = BraggEdgeCalculator()
self.assertEqual("FCC", _handler.structure)
def test_right_structure_name_is_passed_in_assigned(self):
"""Assert that structure name assigned is correctly saved"""
_structure_name = "BCC"
_handler = BraggEdgeCalculator()
_handler.structure = _structure_name
self.assertEqual("BCC", _handler.structure)
