def get_library(default_structure):
diffraction_calculator = pxm.DiffractionGenerator(300., 0.02)
dfl = pxm.DiffractionLibraryGenerator(diffraction_calculator)
structure_library = StructureLibrary(['Phase'], [default_structure],
[np.array([(0, 0, 0), (0, 0.2, 0)])])
return dfl.get_diffraction_library(structure_library, 0.017, 2.4, (72, 72))
def get_template_library(structure, rot_list, edc):
diff_gen = pxm.DiffractionLibraryGenerator(edc)
struc_lib = StructureLibrary(['A'], [structure], [rot_list])
library = diff_gen.get_diffraction_library(struc_lib,
calibration=1 / half_side_length,
reciprocal_radius=0.8,
half_shape=(half_side_length,
half_side_length),
with_direct_beam=False)
return library
def get_template_library(structure, rot_list, edc):
diff_gen = pxm.DiffractionLibraryGenerator(edc)
struc_lib = build_structure_lib(structure, rot_list)
library = diff_gen.get_diffraction_library(
struc_lib,
calibration=1 / half_side_length,
reciprocal_radius=0.6,
half_shape=(half_side_length, half_side_length),
representation='euler',
with_direct_beam=False)
return library
def get_library():
diffraction_calculator = pxm.DiffractionGenerator(300., 0.02)
dfl = pxm.DiffractionLibraryGenerator(diffraction_calculator)
element = pmg.Element('Si')
lattice = pmg.Lattice.cubic(5)
structure = pmg.Structure.from_spacegroup("F-43m", lattice, [element], [[0, 0, 0]])
structure_library = {'Si': (structure, [(0, 0, 0)])}
return dfl.get_diffraction_library(
structure_library, 0.017, 2.4, (72,72) ,'euler')
def show_rotation_list(structure_info, reciprocal_angstrom_per_pixel,
simulated_gaussian_sigma, beam_energy,
specimen_thickness):
phases = [structure_info['name']]
# Ångström^{-1}, extent of relrods in reciprocal space. Inverse of specimen thickness is a starting points
max_excitation_error = 1 / specimen_thickness
reciprocal_radius = reciprocal_angstrom_per_pixel * (half_pattern_size - 1)
structure = structure_info['structure']
rotation_list = generate_complete_rotation_list(structure,
*structure_info['corners'],
[0],
resolution=np.deg2rad(1))
# Only one inplane rotation angle, remove this extra dimension
rotation_list = rotation_list.reshape(rotation_list.shape[0], -1, 3, 3)
rotation_list_euler = rotation_matrices_to_euler(rotation_list)
structure_library = StructureLibrary(phases, [structure],
[rotation_list_euler])
gen = pxm.DiffractionGenerator(beam_energy,
max_excitation_error=max_excitation_error)
library_generator = pxm.DiffractionLibraryGenerator(gen)
diffraction_library = library_generator.get_diffraction_library(
structure_library,
calibration=reciprocal_angstrom_per_pixel,
reciprocal_radius=reciprocal_radius,
half_shape=(half_pattern_size, half_pattern_size),
with_direct_beam=False)
plot_lib_2d(diffraction_library,
phase_name=structure_info['name'],
rotation_list=rotation_list,
size=target_pattern_dimension_pixels,
scale=reciprocal_angstrom_per_pixel,
sigma=simulated_gaussian_sigma,
max_r=reciprocal_radius)
plt.show()
