def test_reciprocal_lattice(self):
Mg2Si = Lattice.from_parameters(1.534,
0.405,
0.683,
90.,
106.,
90.,
x_aligned_with_a=False)
[astar, bstar, cstar] = Mg2Si.reciprocal_lattice()
self.assertAlmostEqual(astar[0], 0.678, 3)
self.assertAlmostEqual(astar[1], 0., 3)
self.assertAlmostEqual(astar[2], 0., 3)
self.assertAlmostEqual(bstar[0], 0., 3)
self.assertAlmostEqual(bstar[1], 2.469, 3)
self.assertAlmostEqual(bstar[2], 0., 3)
self.assertAlmostEqual(cstar[0], 0.420, 3)
self.assertAlmostEqual(cstar[1], 0., 3)
self.assertAlmostEqual(cstar[2], 1.464, 3)
def test_110_normal_monoclinic(self):
"""Testing (110) plane normal in monoclinic crystal structure.
This test comes from
http://www.mse.mtu.edu/~drjohn/my3200/stereo/sg5.html
corrected for a few errors in the html page.
In this test, the lattice is defined with the c-axis aligned with the Z direction of the Cartesian frame.
"""
Mg2Si = Lattice.from_parameters(1.534,
0.405,
0.683,
90.,
106.,
90.,
x_aligned_with_a=False)
a = Mg2Si.matrix[0]
b = Mg2Si.matrix[1]
c = Mg2Si.matrix[2]
self.assertAlmostEqual(a[0], 1.475, 3)
self.assertAlmostEqual(a[1], 0., 3)
self.assertAlmostEqual(a[2], -0.423, 3)
self.assertAlmostEqual(b[0], 0., 3)
self.assertAlmostEqual(b[1], 0.405, 3)
self.assertAlmostEqual(b[2], 0., 3)
self.assertAlmostEqual(c[0], 0., 3)
self.assertAlmostEqual(c[1], 0., 3)
self.assertAlmostEqual(c[2], 0.683, 3)
p = HklPlane(1, 1, 1, Mg2Si)
Gc = p.scattering_vector()
self.assertAlmostEqual(Gc[0], 1.098, 3)
self.assertAlmostEqual(Gc[1], 2.469, 3)
self.assertAlmostEqual(Gc[2], 1.464, 3)
self.assertAlmostEqual(p.interplanar_spacing(), 0.325, 3)
Ghkl = np.dot(Mg2Si.matrix, Gc)
self.assertEqual(Ghkl[0], 1.) # h
self.assertEqual(Ghkl[1], 1.) # k
self.assertEqual(Ghkl[2], 1.) # l
def load(file_path='experiment.txt'):
with open(file_path, 'r') as f:
dict_exp = json.load(f)
sample = Sample()
sample.set_name(dict_exp['Sample']['Name'])
sample.set_position(dict_exp['Sample']['Position'])
if 'Geometry' in dict_exp['Sample']:
sample_geo = ObjectGeometry()
sample_geo.set_type(dict_exp['Sample']['Geometry']['Type'])
sample.set_geometry(sample_geo)
if 'Material' in dict_exp['Sample']:
a, b, c = dict_exp['Sample']['Material']['Lengths']
alpha, beta, gamma = dict_exp['Sample']['Material']['Angles']
centering = dict_exp['Sample']['Material']['Centering']
symmetry = Symmetry.from_string(
dict_exp['Sample']['Material']['Symmetry'])
material = Lattice.from_parameters(a,
b,
c,
alpha,
beta,
gamma,
centering=centering,
symmetry=symmetry)
sample.set_material(material)
if 'Microstructure' in dict_exp['Sample']:
micro = Microstructure(
dict_exp['Sample']['Microstructure']['Name'])
for i in range(len(
dict_exp['Sample']['Microstructure']['Grains'])):
dict_grain = dict_exp['Sample']['Microstructure']['Grains'][i]
grain = Grain(
dict_grain['Id'],
Orientation.from_euler(
dict_grain['Orientation']['Euler Angles (degrees)']))
grain.position = np.array(dict_grain['Position'])
grain.volume = dict_grain['Volume']
micro.grains.append(grain)
sample.set_microstructure(micro)
exp = Experiment()
exp.set_sample(sample)
source = XraySource()
source.set_position(dict_exp['Source']['Position'])
if 'Min Energy (keV)' in dict_exp['Source']:
source.set_min_energy(dict_exp['Source']['Min Energy (keV)'])
if 'Max Energy (keV)' in dict_exp['Source']:
source.set_max_energy(dict_exp['Source']['Max Energy (keV)'])
exp.set_source(source)
for i in range(len(dict_exp['Detectors'])):
dict_det = dict_exp['Detectors'][i]
if dict_det['Class'] == 'Detector2d':
det = Detector2d(size=dict_det['Size (pixels)'])
det.ref_pos = dict_det['Reference Position (mm)']
if dict_det['Class'] == 'RegArrayDetector2d':
det = RegArrayDetector2d(size=dict_det['Size (pixels)'])
det.pixel_size = dict_det['Pixel Size (mm)']
det.ref_pos = dict_det['Reference Position (mm)']
if 'Binning' in dict_det:
det.set_binning(dict_det['Binning'])
det.u_dir = np.array(dict_det['u_dir'])
det.v_dir = np.array(dict_det['v_dir'])
det.w_dir = np.array(dict_det['w_dir'])
exp.add_detector(det)
return exp
def load(file_path='experiment.txt'):
with open(file_path, 'r') as f:
dict_exp = json.load(f)
name = dict_exp['Sample']['Name']
sample = Sample(name=name)
sample.data_dir = dict_exp['Sample']['Data Dir']
sample.set_position(dict_exp['Sample']['Position'])
if 'Geometry' in dict_exp['Sample']:
sample_geo = ObjectGeometry()
sample_geo.set_type(dict_exp['Sample']['Geometry']['Type'])
sample.set_geometry(sample_geo)
if 'Material' in dict_exp['Sample']:
a, b, c = dict_exp['Sample']['Material']['Lengths']
alpha, beta, gamma = dict_exp['Sample']['Material']['Angles']
centering = dict_exp['Sample']['Material']['Centering']
symmetry = Symmetry.from_string(
dict_exp['Sample']['Material']['Symmetry'])
material = Lattice.from_parameters(a,
b,
c,
alpha,
beta,
gamma,
centering=centering,
symmetry=symmetry)
sample.set_material(material)
if 'Microstructure' in dict_exp['Sample']:
micro = Microstructure(
name=dict_exp['Sample']['Microstructure']['Name'],
file_path=os.path.dirname(file_path))
# crystal lattice
if 'Lattice' in dict_exp['Sample']['Microstructure']:
a, b, c = dict_exp['Sample']['Microstructure']['Lattice'][
'Lengths']
alpha, beta, gamma = dict_exp['Sample']['Microstructure'][
'Lattice']['Angles']
centering = dict_exp['Sample']['Microstructure']['Lattice'][
'Centering']
symmetry = Symmetry.from_string(
dict_exp['Sample']['Microstructure']['Lattice']
['Symmetry'])
lattice = Lattice.from_parameters(a,
b,
c,
alpha,
beta,
gamma,
centering=centering,
symmetry=symmetry)
micro.set_lattice(lattice)
grain = micro.grains.row
for i in range(len(
dict_exp['Sample']['Microstructure']['Grains'])):
dict_grain = dict_exp['Sample']['Microstructure']['Grains'][i]
grain['idnumber'] = int(dict_grain['Id'])
euler = dict_grain['Orientation']['Euler Angles (degrees)']
grain['orientation'] = Orientation.from_euler(euler).rod
grain['center'] = np.array(dict_grain['Position'])
grain['volume'] = dict_grain['Volume']
# if 'hkl_planes' in dict_grain:
# grain.hkl_planes = dict_grain['hkl_planes']
grain.append()
micro.grains.flush()
sample.set_microstructure(micro)
sample.microstructure.autodelete = True
# lazy behaviour, we load only the grain_ids path, the actual array is loaded in memory if needed
sample.grain_ids_path = dict_exp['Sample']['Grain Ids Path']
exp = Experiment()
exp.set_sample(sample)
source = XraySource()
source.set_position(dict_exp['Source']['Position'])
if 'Min Energy (keV)' in dict_exp['Source']:
source.set_min_energy(dict_exp['Source']['Min Energy (keV)'])
if 'Max Energy (keV)' in dict_exp['Source']:
source.set_max_energy(dict_exp['Source']['Max Energy (keV)'])
exp.set_source(source)
for i in range(len(dict_exp['Detectors'])):
dict_det = dict_exp['Detectors'][i]
if dict_det['Class'] == 'Detector2d':
det = Detector2d(size=dict_det['Size (pixels)'])
det.ref_pos = dict_det['Reference Position (mm)']
if dict_det['Class'] == 'RegArrayDetector2d':
det = RegArrayDetector2d(size=dict_det['Size (pixels)'])
det.pixel_size = dict_det['Pixel Size (mm)']
det.ref_pos = dict_det['Reference Position (mm)']
if 'Min Energy (keV)' in dict_exp['Detectors']:
det.tilt = dict_det['Tilts (deg)']
if 'Binning' in dict_det:
det.set_binning(dict_det['Binning'])
det.u_dir = np.array(dict_det['u_dir'])
det.v_dir = np.array(dict_det['v_dir'])
det.w_dir = np.array(dict_det['w_dir'])
exp.add_detector(det)
return exp