def calculate_external_CrystalCalculator(GEOMETRY_TYPE,
CRYSTAL_NAME,
THICKNESS,
MILLER_H,
MILLER_K,
MILLER_L,
ASYMMETRY_ANGLE,
AZIMUTHAL_ANGLE,
ENERGY_POINTS,
ENERGY_MIN,
ENERGY_MAX,
ANGLE_DEVIATION_POINTS,
ANGLE_DEVIATION_MIN,
ANGLE_DEVIATION_MAX,
STOKES_S0,
STOKES_S1,
STOKES_S2,
STOKES_S3,
INCLINATION_ANGLE,
DUMP_TO_FILE,
FILE_NAME="tmp.dat"):
# Create a GeometryType object:
# Bragg diffraction = 0
# Bragg transmission = 1
# Laue diffraction = 2
# Laue transmission = 3
if GEOMETRY_TYPE == 0:
GEOMETRY_TYPE_OBJECT = BraggDiffraction()
elif GEOMETRY_TYPE == 1:
GEOMETRY_TYPE_OBJECT = BraggTransmission()
elif GEOMETRY_TYPE == 2:
GEOMETRY_TYPE_OBJECT = LaueDiffraction()
elif GEOMETRY_TYPE == 3:
GEOMETRY_TYPE_OBJECT = LaueTransmission()
else:
raise Exception(
"CrystalCalculator: The geometry type could not be interpreted!"
)
# Create a diffraction setup.
# At this stage I translate angles in radians, energy in eV and all other values in SI units.
print("CrystalCalculator: Creating a diffraction setup...\n")
if ENERGY_POINTS == 1:
if ENERGY_MIN != ENERGY_MAX:
raise Exception(
"CrystalCalculator: Finite energy range with only one sampled value!"
)
diffraction_setup = DiffractionSetupSweeps(
geometry_type=GEOMETRY_TYPE_OBJECT, # GeometryType object
crystal_name=str(CRYSTAL_NAME), # string
thickness=float(THICKNESS) * 1e-2, # meters
miller_h=int(MILLER_H), # int
miller_k=int(MILLER_K), # int
miller_l=int(MILLER_L), # int
asymmetry_angle=float(ASYMMETRY_ANGLE) / 180 * np.pi, # radians
azimuthal_angle=float(AZIMUTHAL_ANGLE) / 180 * np.pi, # radians
energy_min=float(ENERGY_MIN), # eV
energy_max=float(ENERGY_MAX), # eV
energy_points=int(ENERGY_POINTS), # int
angle_deviation_min=float(ANGLE_DEVIATION_MIN) * 1e-6, # radians
angle_deviation_max=float(ANGLE_DEVIATION_MAX) * 1e-6, # radians
angle_deviation_points=int(ANGLE_DEVIATION_POINTS)) # int
# Create a Diffraction object.
diffraction = Diffraction()
# Create a DiffractionResult object holding the results of the diffraction calculations.
print("CrystalCalculator: Calculating the diffraction results...\n")
diffraction_result = diffraction.calculateDiffraction(
diffraction_setup)
# Create a StokesVector object.
incoming_stokes_vector = StokesVector(
[STOKES_S0, STOKES_S1, STOKES_S2, STOKES_S3])
# Create a MuellerDiffraction object.
mueller_diffraction = MuellerDiffraction(
diffraction_result, incoming_stokes_vector,
float(INCLINATION_ANGLE) * np.pi / 180)
# Create a MullerResult object.
print("CrystalCalculator: Calculating the Stokes vector...\n")
mueller_result = mueller_diffraction.calculate_stokes()
# Create the data to output.
output_data = MailingBox(diffraction_result, mueller_result)
# Dump data to file if requested.
if DUMP_TO_FILE == 1:
print("CrystalCalculator: Writing data in {file}...\n".format(
file=FILE_NAME))
with open(FILE_NAME, "w") as file:
try:
file.write(
"VALUES:\n\n"
"geometry type: {geometry_type}\n"
"crystal name: {crystal_name}\n"
"thickness: {thickness}\n"
"miller H: {miller_h}\n"
"miller K: {miller_k}\n"
"miller L: {miller_l}\n"
"asymmetry angle: {asymmetry_angle}\n"
"azimuthal angle: {azimuthal_angle}\n"
"energy points: {energy_points}\n"
"energy minimum: {energy_min}\n"
"energy maximum: {energy_max}\n"
"deviation angle points: {angle_deviation_points}\n"
"deviation angle minimum: {angle_deviation_min}\n"
"deviation angle maximum: {angle_deviation_max}\n"
"inclination angle: {inclination_angle}\n"
"incoming Stokes vector: {incoming_stokes_vector}\n\n"
"RESULTS:\n\n"
"S-Polarization:\n"
"Intensity: {s_intensity}\n"
"Phase: {s_phase}\n\n"
"P-Polarization:\n"
"Intensity: {p_intensity}\n"
"Phase: {p_phase}\n\n"
"SP-Difference:\n"
"Intensity: {sp_intensity}\n"
"Phase: {sp_phase}\n\n"
"Stokes vector:\n"
"S0: {s0}\n"
"S1: {s1}\n"
"S2: {s2}\n"
"S3: {s3}\n\n"
"Degree of circular polarization: {pol_degree}".format(
geometry_type=GEOMETRY_TYPE_OBJECT.description(),
crystal_name=CRYSTAL_NAME,
thickness=THICKNESS,
miller_h=MILLER_H,
miller_k=MILLER_K,
miller_l=MILLER_L,
asymmetry_angle=ASYMMETRY_ANGLE,
azimuthal_angle=AZIMUTHAL_ANGLE,
energy_points=ENERGY_POINTS,
energy_min=ENERGY_MIN,
energy_max=ENERGY_MAX,
angle_deviation_points=ANGLE_DEVIATION_POINTS,
angle_deviation_min=ANGLE_DEVIATION_MIN,
angle_deviation_max=ANGLE_DEVIATION_MAX,
inclination_angle=INCLINATION_ANGLE,
incoming_stokes_vector=incoming_stokes_vector.
components(),
s_intensity=diffraction_result.sIntensityByEnergy(
ENERGY_MIN),
s_phase=diffraction_result.sPhaseByEnergy(
ENERGY_MIN, deg=True),
p_intensity=diffraction_result.pIntensityByEnergy(
ENERGY_MIN),
p_phase=diffraction_result.pPhaseByEnergy(
ENERGY_MIN, deg=True),
sp_intensity=diffraction_result.
differenceIntensityByEnergy(ENERGY_MIN),
sp_phase=diffraction_result.
differencePhaseByEnergy(ENERGY_MIN, deg=True),
s0=mueller_result.s0_by_energy(ENERGY_MIN),
s1=mueller_result.s1_by_energy(ENERGY_MIN),
s2=mueller_result.s2_by_energy(ENERGY_MIN),
s3=mueller_result.s3_by_energy(ENERGY_MIN),
pol_degree=mueller_result.
polarization_degree_by_energy(ENERGY_MIN)))
file.close()
print("File written to disk: %s" % FILE_NAME)
except:
raise Exception(
"CrystalCalculator: The data could not be dumped onto the specified file!"
)
return output_data
def testConstructor(self):
bragg_diffraction = BraggDiffraction()
self.assertEqual(bragg_diffraction.description(), "Bragg diffraction")