def testis_diffracting(self):
#TODO: Test is_diffractiong() with other cases
plane1 = plane.Plane(1, 1, 1)
plane2 = plane.Plane(1, 0, 1)
# FCC
self.assertTrue(
calculations.is_diffracting(plane1, self.cubic, self.atomsfcc,
self.scatter))
self.assertFalse(
calculations.is_diffracting(plane2, self.cubic, self.atomsfcc,
self.scatter))
# BCC
self.assertFalse(
calculations.is_diffracting(plane1, self.cubic, self.atomsbcc,
self.scatter))
self.assertTrue(
calculations.is_diffracting(plane2, self.cubic, self.atomsbcc,
self.scatter))
# HCP
self.assertFalse(
calculations.is_diffracting(plane1, self.hexagonal, self.atomshcp,
self.scatter))
self.assertTrue(
calculations.is_diffracting(plane2, self.hexagonal, self.atomshcp,
self.scatter))
def testinterplanarangle(self):
# Problem 2.15
plane1 = plane.Plane(1, 0, 0)
plane2 = plane.Plane(1, 1, 0)
angle = calculations.interplanarangle(plane1, plane2, self.L4)
angle *= 180 / pi
self.assertAlmostEqual(angle, 44.7387, 3)
def testzoneaxis(self):
# Example 2.16
plane1 = plane.Plane(-0.0963, 0.1243, 0.2018)
plane2 = plane.Plane(0.1084, -0.0880, 0.2947)
zone = calculations.zoneaxis(plane1, plane2, self.L3)
expected_zone = [1.0219, 0.8478, 0.0888]
self.assertTrue(vectors.almostequal(zone, expected_zone, 3))
# Problem 2.9
plane1 = plane.Plane(0.1166, 0.0968, 0.0101)
plane2 = plane.Plane(-0.0286, 0.0369, 0.0599)
zone = calculations.zoneaxis(plane1, plane2, self.L3)
expected_zone = [0.0895, -0.097, -0.0030]
self.assertTrue(vectors.almostequal(zone, expected_zone, 3))
def testdiffraction_intensity(self):
plane1 = plane.Plane(1, 1, 1)
plane2 = plane.Plane(1, 0, 1)
# FCC
intensity = calculations.diffraction_intensity(plane1, self.cubic,
self.atomsfcc,
self.scatter)
expected_intensity = 757.78198507326738
self.assertAlmostEqual(intensity, expected_intensity)
intensity = calculations.diffraction_intensity(plane2, self.cubic,
self.atomsfcc,
self.scatter)
expected_intensity = 0
self.assertAlmostEqual(intensity, expected_intensity)
# BCC
intensity = calculations.diffraction_intensity(plane1, self.cubic,
self.atomsbcc,
self.scatter)
expected_intensity = 0
self.assertAlmostEqual(intensity, expected_intensity)
intensity = calculations.diffraction_intensity(plane2, self.cubic,
self.atomsbcc,
self.scatter)
expected_intensity = 234.69367215181771
self.assertAlmostEqual(intensity, expected_intensity)
# HCP
intensity = calculations.diffraction_intensity(plane1, self.cubic,
self.atomshcp,
self.scatter)
expected_intensity = 0
self.assertAlmostEqual(intensity, expected_intensity)
intensity = calculations.diffraction_intensity(plane2, self.cubic,
self.atomshcp,
self.scatter)
expected_intensity = 176.02025411386322
self.assertAlmostEqual(intensity, expected_intensity)
def testformfactor(self):
plane1 = plane.Plane(1, 1, 1)
plane2 = plane.Plane(1, 0, 1)
# FCC
formfactor = calculations.formfactor(plane1, self.cubic, self.atomsfcc,
self.scatter)
expected_formfactor = 27.527840181773566
self.assertAlmostEqual(abs(formfactor), expected_formfactor)
formfactor = calculations.formfactor(plane2, self.cubic, self.atomsfcc,
self.scatter)
expected_formfactor = 0
self.assertAlmostEqual(abs(formfactor), expected_formfactor)
# BCC
formfactor = calculations.formfactor(plane1, self.cubic, self.atomsbcc,
self.scatter)
expected_formfactor = 0
self.assertAlmostEqual(abs(formfactor), expected_formfactor)
formfactor = calculations.formfactor(plane2, self.cubic, self.atomsbcc,
self.scatter)
expected_formfactor = 15.319715145909786
self.assertAlmostEqual(abs(formfactor), expected_formfactor)
# HCP
formfactor = calculations.formfactor(plane1, self.hexagonal,
self.atomshcp, self.scatter)
expected_formfactor = 0
self.assertAlmostEqual(abs(formfactor), expected_formfactor)
formfactor = calculations.formfactor(plane2, self.hexagonal,
self.atomshcp, self.scatter)
expected_formfactor = complex(11.800945464186695, -6.8132790404402881)
self.assertAlmostEqual(formfactor.real, expected_formfactor.real)
self.assertAlmostEqual(formfactor.imag, expected_formfactor.imag)
def setUp(self):
unittest.TestCase.setUp(self)
self.plane1 = plane.Plane(3, 3, 3)
self.plane2 = plane.Plane(1, -2, 1, 0)
self.plane3 = plane.Plane(-1, -2, 1, 0)
def testare_planes_equivalent(self):
plane1 = plane.Plane(1, 1, 1)
plane2 = plane.Plane(-1, -1, -1)
self.assertTrue(
calculations.are_planes_equivalent(plane1, plane2, self.cubic))
def setUp(self):
unittest.TestCase.setUp(self)
# Manual testing
self.cubic = unitcell.create_cubic_unitcell(2)
self.tetragonal = unitcell.create_tetragonal_unitcell(2, 3)
self.orthorhombic = unitcell.create_orthorhombic_unitcell(1, 2, 3)
self.trigonal = unitcell.create_trigonal_unitcell(2, 35.0 / 180 * pi)
self.hexagonal = unitcell.create_hexagonal_unitcell(2, 3)
self.monoclinic = unitcell.create_monoclinic_unitcell(
1, 2, 3, 55.0 / 180 * pi)
self.triclinic = \
unitcell.create_triclinic_unitcell(1, 2, 3,
75.0 / 180 * pi, 55.0 / 180 * pi, 35.0 / 180 * pi)
self.planes = [
plane.Plane(1, 0, 0),
plane.Plane(1, 1, 0),
plane.Plane(1, 1, 1),
plane.Plane(2, 0, 2),
plane.Plane(1, 2, 3),
plane.Plane(4, 5, 6),
plane.Plane(0, 9, 2)
]
# Example 1.13 from Mathematical Crystallography (p.31-33)
self.L1 = unitcell.create_hexagonal_unitcell(4.914, 5.409)
self.atom1 = atomsite.AtomSite(8, (0.4141, 0.2681, 0.1188))
self.atom2 = atomsite.AtomSite(14, (0.4699, 0.0, 0.0))
self.atom3 = atomsite.AtomSite(14, (0.5301, 0.5301, 0.3333))
# Problem 1.13 from Mathematical Crystallography (p.34)
alpha = 93.11 / 180.0 * pi
beta = 115.91 / 180.0 * pi
gamma = 91.26 / 180.0 * pi
self.L2 = unitcell.create_triclinic_unitcell(8.173, 12.869, 14.165,
alpha, beta, gamma)
self.atom4 = atomsite.AtomSite(8, (0.3419, 0.3587, 0.1333))
self.atom5 = atomsite.AtomSite(14, (0.5041, 0.3204, 0.1099))
self.atom6 = atomsite.AtomSite(13, (0.1852, 0.3775, 0.1816))
# Example 2.16 and Problem 2.9 from Mathematical Crystallography (p.64-65)
alpha = 114.27 / 180.0 * pi
beta = 82.68 / 180.0 * pi
gamma = 94.58 / 180.0 * pi
self.L3 = unitcell.create_triclinic_unitcell(6.621, 7.551, 17.381,
alpha, beta, gamma)
# Problem 2.15 from Mathematical Crystallography (p.79)
alpha = 113.97 / 180.0 * pi
beta = 98.64 / 180.0 * pi
gamma = 67.25 / 180.0 * pi
self.L4 = unitcell.create_triclinic_unitcell(5.148, 7.251, 5.060,
alpha, beta, gamma)
# Scattering factors
relativepath = os.path.join('..', 'testdata', 'goodconfiguration.cfg')
configurationfilepath = Files.getCurrentModulePath(
__file__, relativepath)
self.scatter = scatteringfactors.XrayScatteringFactors(
configurationfilepath)
# Atom sites
self.atomsfcc = atomsites.AtomSites([
atomsite.AtomSite(14, 0.5, 0.5, 0.0),
atomsite.AtomSite(14, 0.5, 0.0, 0.5),
atomsite.AtomSite(14, 0.0, 0.5, 0.5),
atomsite.AtomSite(14, 0.0, 0.0, 0.0)
])
self.atomsbcc = atomsites.AtomSites([
atomsite.AtomSite(14, 0.5, 0.5, 0.5),
atomsite.AtomSite(14, 0.0, 0.0, 0.0)
])
self.atomshcp = atomsites.AtomSites([
atomsite.AtomSite(14, 1 / 3.0, 2 / 3.0, 0.5),
atomsite.AtomSite(14, 0.0, 0.0, 0.0)
])
def testplanespacing(self):
# Example 2.3
hkl = plane.Plane(3, 1, 2)
self.assertAlmostEqual(calculations.planespacing(hkl, self.L2), 1.964,
3)