def dSpacing(self):
"""
Returns the lattice spacing d in A.
:return: Lattice spacing.
"""
# Retrieve lattice spacing d from xraylib in Angstrom.
d_spacing = xraylib.Crystal_dSpacing(self._crystal, self.millerH(),
self.millerK(), self.millerL())
return d_spacing
def calc_rocking_curve_shift(crystal='Si',
energy=8,
h=1,
k=1,
l=1,
rel_angle=1,
debye_temp_factor=1):
'''
Calculates the angular shift of the Rocking Curve. It uses xraylib.
Parameters:
- crystal: crystal material. [str]
- energy: energy in keV. [float]
- h, k, l: Miller indexes. [int]
- rel_angle: relative angle [float]
- debye_temp_factor: Debye Temperature Factor. [float]
Returns:
- w0: Angular shift of the Rocking Curve in rad. [float]
References:
Elements of modern X-ray physics / Jens Als-Nielsen, Des McMorrow – 2nd ed. Cap. 6.
'''
# Function:
def calc_g(d, r0, Vc, F):
return abs((2 * d * d * r0 / (Vc)) * F)
# Calculating rocking curve shift:
cryst = xraylib.Crystal_GetCrystal(crystal)
bragg = xraylib.Bragg_angle(cryst, energy, h, k, l)
r0 = physical_constants['classical electron radius'][0]
F0 = xraylib.Crystal_F_H_StructureFactor(cryst, energy, 0, 0, 0,
debye_temp_factor, rel_angle)
d = 1e-10 * xraylib.Crystal_dSpacing(cryst, h, k, l)
V = 1e-30 * cryst['volume']
g0 = calc_g(d, r0, V, F0)
w0 = (g0 / (np.pi)) * np.tan(bragg)
return w0
def test_crystal_diffraction(self):
crystals_list = xraylib.Crystal_GetCrystalsList()
self.assertEqual(len(crystals_list), 38)
for crystal_name in crystals_list:
cs = xraylib.Crystal_GetCrystal(crystal_name)
self.assertEqual(crystal_name, cs['name'])
with self.assertRaises(ValueError):
cs = xraylib.Crystal_GetCrystal(None)
with self.assertRaises(ValueError):
cs = xraylib.Crystal_GetCrystal("non-existent-crystal")
cs = xraylib.Crystal_GetCrystal("Diamond")
cs_copy = xraylib.Crystal_MakeCopy(cs)
with self.assertRaises(ValueError):
xraylib.Crystal_AddCrystal(cs)
with self.assertRaises(ValueError):
xraylib.Crystal_AddCrystal(cs_copy)
cs_copy['name'] = "Diamond-copy"
xraylib.Crystal_AddCrystal(cs_copy)
cs_copy['name'] = 20012016
with self.assertRaises(TypeError):
xraylib.Crystal_AddCrystal(cs_copy)
cs_copy['name'] = "Diamond-copy"
cs_copy['atom'] = list()
with self.assertRaises(TypeError):
xraylib.Crystal_AddCrystal(cs_copy)
cs_copy['atom'] = (25, "jkewjfpwejffj", None, )
with self.assertRaises(TypeError):
xraylib.Crystal_AddCrystal(cs_copy)
del cs_copy['atom']
with self.assertRaises(KeyError):
xraylib.Crystal_AddCrystal(cs_copy)
crystals_list = xraylib.Crystal_GetCrystalsList()
self.assertEqual(len(crystals_list), 39)
for crystal_name in crystals_list:
cs = xraylib.Crystal_GetCrystal(crystal_name)
self.assertEqual(crystal_name, cs['name'])
current_ncrystals = len(crystals_list)
for i in range(xraylib.CRYSTALARRAY_MAX):
cs_copy = xraylib.Crystal_MakeCopy(cs)
cs_copy['name'] = "Diamond copy {}".format(i)
if current_ncrystals < xraylib.CRYSTALARRAY_MAX:
xraylib.Crystal_AddCrystal(cs_copy)
current_ncrystals = current_ncrystals + 1
self.assertEqual(len(xraylib.Crystal_GetCrystalsList()), current_ncrystals)
else:
with self.assertRaises(RuntimeError):
xraylib.Crystal_AddCrystal(cs_copy)
self.assertEqual(len(xraylib.Crystal_GetCrystalsList()), xraylib.CRYSTALARRAY_MAX)
cs = xraylib.Crystal_GetCrystal("Diamond")
# Bragg angle
angle = xraylib.Bragg_angle(cs, 10.0, 1, 1, 1)
self.assertAlmostEqual(angle, 0.3057795845795849)
with self.assertRaises(TypeError):
angle = xraylib.Bragg_angle(None, 10.0, 1, 1, 1)
with self.assertRaises(ValueError):
angle = xraylib.Bragg_angle(cs, -10.0, 1, 1, 1)
with self.assertRaises(TypeError):
angle = xraylib.Bragg_angle(cs, 1, 1, 1)
# Q_scattering_amplitude
tmp = xraylib.Q_scattering_amplitude(cs, 10.0, 1, 1, 1, math.pi/4.0)
self.assertAlmostEqual(tmp, 0.19184445408324474)
tmp = xraylib.Q_scattering_amplitude(cs, 10.0, 0, 0, 0, math.pi/4.0)
self.assertEqual(tmp, 0.0)
# Atomic factors
(f0, f_prime, f_prime2) = xraylib.Atomic_Factors(26, 10.0, 1.0, 10.0)
self.assertAlmostEqual(f0, 65.15)
self.assertAlmostEqual(f_prime, -0.22193271025027966)
self.assertAlmostEqual(f_prime2, 22.420270655080493)
with self.assertRaises(ValueError):
(f0, f_prime, f_prime2) = xraylib.Atomic_Factors(-10, 10.0, 1.0, 10.0)
# unit cell volume
tmp = xraylib.Crystal_UnitCellVolume(cs)
self.assertAlmostEqual(tmp, 45.376673902751)
# crystal dspacing
tmp = xraylib.Crystal_dSpacing(cs, 1, 1, 1)
self.assertAlmostEqual(tmp, 2.0592870875248344)
del cs
def new_bragg(cls,
DESCRIPTOR="Graphite",
H_MILLER_INDEX=0,
K_MILLER_INDEX=0,
L_MILLER_INDEX=2,
TEMPERATURE_FACTOR=1.0,
E_MIN=5000.0,
E_MAX=15000.0,
E_STEP=100.0,
SHADOW_FILE="bragg.dat"):
"""
SHADOW preprocessor for crystals - python+xraylib version
-"""
# retrieve physical constants needed
codata = scipy.constants.codata.physical_constants
codata_e2_mc2, tmp1, tmp2 = codata["classical electron radius"]
# or, hard-code them
# In [179]: print("codata_e2_mc2 = %20.11e \n" % codata_e2_mc2 )
# codata_e2_mc2 = 2.81794032500e-15
fileout = SHADOW_FILE
descriptor = DESCRIPTOR
hh = int(H_MILLER_INDEX)
kk = int(K_MILLER_INDEX)
ll = int(L_MILLER_INDEX)
temper = float(TEMPERATURE_FACTOR)
emin = float(E_MIN)
emax = float(E_MAX)
estep = float(E_STEP)
#
# end input section, start calculations
#
f = open(fileout, 'wt')
cryst = xraylib.Crystal_GetCrystal(descriptor)
volume = cryst['volume']
#test crystal data - not needed
itest = 1
if itest:
if (cryst == None):
sys.exit(1)
print(" Unit cell dimensions are %f %f %f" %
(cryst['a'], cryst['b'], cryst['c']))
print(" Unit cell angles are %f %f %f" %
(cryst['alpha'], cryst['beta'], cryst['gamma']))
print(" Unit cell volume is %f A^3" % volume)
print(" Atoms at:")
print(" Z fraction X Y Z")
for i in range(cryst['n_atom']):
atom = cryst['atom'][i]
print(" %3i %f %f %f %f" %
(atom['Zatom'], atom['fraction'], atom['x'], atom['y'],
atom['z']))
print(" ")
volume = volume * 1e-8 * 1e-8 * 1e-8 # in cm^3
#flag ZincBlende
f.write("%i " % 0)
#1/V*electronRadius
f.write("%e " % ((1e0 / volume) * (codata_e2_mc2 * 1e2)))
#dspacing
dspacing = xraylib.Crystal_dSpacing(cryst, hh, kk, ll)
f.write("%e " % (dspacing * 1e-8))
f.write("\n")
#Z's
atom = cryst['atom']
f.write("%i " % atom[0]["Zatom"])
f.write("%i " % atom[-1]["Zatom"])
f.write("%e " % temper) # temperature parameter
f.write("\n")
ga = (1e0+0j) + cmath.exp(1j*cmath.pi*(hh+kk)) \
+ cmath.exp(1j*cmath.pi*(hh+ll)) \
+ cmath.exp(1j*cmath.pi*(kk+ll))
gb = ga * cmath.exp(1j * cmath.pi * 0.5 * (hh + kk + ll))
ga_bar = ga.conjugate()
gb_bar = gb.conjugate()
f.write("(%20.11e,%20.11e ) \n" % (ga.real, ga.imag))
f.write("(%20.11e,%20.11e ) \n" % (ga_bar.real, ga_bar.imag))
f.write("(%20.11e,%20.11e ) \n" % (gb.real, gb.imag))
f.write("(%20.11e,%20.11e ) \n" % (gb_bar.real, gb_bar.imag))
zetas = numpy.array([atom[0]["Zatom"], atom[-1]["Zatom"]])
for zeta in zetas:
xx01 = 1e0 / 2e0 / dspacing
xx00 = xx01 - 0.1
xx02 = xx01 + 0.1
yy00 = xraylib.FF_Rayl(int(zeta), xx00)
yy01 = xraylib.FF_Rayl(int(zeta), xx01)
yy02 = xraylib.FF_Rayl(int(zeta), xx02)
xx = numpy.array([xx00, xx01, xx02])
yy = numpy.array([yy00, yy01, yy02])
fit = numpy.polyfit(xx, yy, 2)
#print "zeta: ",zeta
#print "z,xx,YY: ",zeta,xx,yy
#print "fit: ",fit[::-1] # reversed coeffs
#print "fit-tuple: ",(tuple(fit[::-1].tolist())) # reversed coeffs
#print("fit-tuple: %e %e %e \n" % (tuple(fit[::-1].tolist())) ) # reversed coeffs
f.write("%e %e %e \n" %
(tuple(fit[::-1].tolist()))) # reversed coeffs
npoint = int((emax - emin) / estep + 1)
f.write(("%i \n") % npoint)
for i in range(npoint):
energy = (emin + estep * i)
f1a = xraylib.Fi(int(zetas[0]), energy * 1e-3)
f2a = xraylib.Fii(int(zetas[0]), energy * 1e-3)
f1b = xraylib.Fi(int(zetas[1]), energy * 1e-3)
f2b = xraylib.Fii(int(zetas[1]), energy * 1e-3)
out = numpy.array([energy, f1a, abs(f2a), f1b, abs(f2b)])
f.write(("%20.11e %20.11e %20.11e \n %20.11e %20.11e \n") %
(tuple(out.tolist())))
f.close()
print("File written to disk: %s" % fileout)
def bragg():
"""
SHADOW preprocessor for crystals - python+xraylib version
-"""
# retrieve physical constants needed
codata = scipy.constants.codata.physical_constants
codata_e2_mc2, tmp1, tmp2 = codata["classical electron radius"]
# or, hard-code them
# In [179]: print("codata_e2_mc2 = %20.11e \n" % codata_e2_mc2 )
# codata_e2_mc2 = 2.81794032500e-15
print("bragg: SHADOW preprocessor for crystals - python+xraylib version")
fileout = raw_input("Name of output file : ")
f = open(fileout, 'wb')
print(" bragg (python) only works now for ZincBlende Cubic structures. ")
print(" Valid descriptor are: ")
print(" Si (alternatiovely Si_NIST, Si2) ")
print(" Ge")
print(" Diamond")
print(" GaAs, GaSb, GaP")
print(" InAs, InP, InSb")
print(" SiC")
descriptor = raw_input("Name of crystal descriptor : ")
cryst = xraylib.Crystal_GetCrystal(descriptor)
#test crystal data - not needed
itest = 1
if itest:
if (cryst == None):
sys.exit(1)
print " Unit cell dimensions are %f %f %f" % (cryst['a'],cryst['b'],cryst['c'])
print " Unit cell angles are %f %f %f" % (cryst['alpha'],cryst['beta'],cryst['gamma'])
volume = cryst['volume']
print " Unit cell volume is %f" % volume
volume = volume*1e-8*1e-8*1e-8 # in cm^3
print " Atoms at:"
print " Z fraction X Y Z"
for i in range(cryst['n_atom']):
atom = cryst['atom'][i]
print " %3i %f %f %f %f" % (atom['Zatom'], atom['fraction'], atom['x'], atom['y'], atom['z'])
print " "
print("Miller indices of crystal plane of reflection.")
miller = raw_input("H K L: ")
miller = miller.split()
hh = int(miller[0])
kk = int(miller[1])
ll = int(miller[2])
#flag ZincBlende
f.write( "%i " % 0)
#1/V*electronRadius
f.write( "%e " % ((1e0/volume)*(codata_e2_mc2*1e2)) )
#dspacing
dspacing = xraylib.Crystal_dSpacing(cryst, hh, kk, ll)
f.write( "%e " % (dspacing*1e-8) )
f.write( "\n")
#Z's
atom = cryst['atom']
f.write( "%i " % atom[0]["Zatom"] )
f.write( "%i " % atom[7]["Zatom"] )
temper = raw_input("Temperature (Debye-Waller) factor (set 1 for default): ")
temper = float(temper)
f.write( "%e " % temper ) # temperature parameter
f.write( "\n")
ga = (1e0+0j) + cmath.exp(1j*cmath.pi*(hh+kk)) \
+ cmath.exp(1j*cmath.pi*(hh+ll)) \
+ cmath.exp(1j*cmath.pi*(kk+ll))
gb = ga * cmath.exp(1j*cmath.pi*0.5*(hh+kk+ll))
ga_bar = ga.conjugate()
gb_bar = gb.conjugate()
f.write( "(%20.11e,%20.11e ) \n" % (ga.real, ga.imag) )
f.write( "(%20.11e,%20.11e ) \n" % (ga_bar.real, ga_bar.imag) )
f.write( "(%20.11e,%20.11e ) \n" % (gb.real, gb.imag) )
f.write( "(%20.11e,%20.11e ) \n" % (gb_bar.real, gb_bar.imag) )
zetas = numpy.array([atom[0]["Zatom"],atom[7]["Zatom"]])
for zeta in zetas:
xx01 = 1e0/2e0/dspacing
xx00 = xx01-0.1
xx02 = xx01+0.1
yy00= xraylib.FF_Rayl(int(zeta),xx00)
yy01= xraylib.FF_Rayl(int(zeta),xx01)
yy02= xraylib.FF_Rayl(int(zeta),xx02)
xx = numpy.array([xx00,xx01,xx02])
yy = numpy.array([yy00,yy01,yy02])
fit = numpy.polyfit(xx,yy,2)
#print "zeta: ",zeta
#print "z,xx,YY: ",zeta,xx,yy
#print "fit: ",fit[::-1] # reversed coeffs
#print "fit-tuple: ",(tuple(fit[::-1].tolist())) # reversed coeffs
#print("fit-tuple: %e %e %e \n" % (tuple(fit[::-1].tolist())) ) # reversed coeffs
f.write("%e %e %e \n" % (tuple(fit[::-1].tolist())) ) # reversed coeffs
emin = raw_input("minimum photon energy (eV): ")
emin = float(emin)
emax = raw_input("maximum photon energy (eV): ")
emax = float(emax)
estep = raw_input("energy step (eV): ")
estep = float(estep)
npoint = int( (emax - emin)/estep + 1 )
f.write( ("%i \n") % npoint)
for i in range(npoint):
energy = (emin+estep*i)
f1a = xraylib.Fi(int(zetas[0]),energy*1e-3)
f2a = xraylib.Fii(int(zetas[0]),energy*1e-3)
f1b = xraylib.Fi(int(zetas[1]),energy*1e-3)
f2b = xraylib.Fii(int(zetas[1]),energy*1e-3)
out = numpy.array([energy,f1a,abs(f2a),f1b,abs(f2b)])
f.write( ("%20.11e %20.11e %20.11e \n %20.11e %20.11e \n") % ( tuple(out.tolist()) ) )
f.close()
print("File written to disk: %s" % fileout)
return None
# define miller indices, distances and photon energy in eV # hh = 1 kk = 1 ll = 1 d1 = 3000.0 d2 = 3000.0 alpha = 5.0 * numpy.pi / 180.0 # asymmetry angle in rad crystal_name = "Si" photon_energy_ev = 10000.0 # # get crystal info from xraylib # cryst = xraylib.Crystal_GetCrystal(crystal_name) dspacing = xraylib.Crystal_dSpacing(cryst,hh,kk,ll ) #sin_theta = (tocm/(photon_energy_ev*2.0*dspacing*1e-8)); #rt=2*p*q/(p+q)/sin_theta; #rs=2*p*q*sin_theta/(p+q); theta=numpy.arcsin(tocm/(photon_energy_ev*2.0*dspacing*1e-8)) t1 = theta + alpha t2 = theta - alpha #calculations s1 = numpy.sin(t1) s2 = numpy.sin(t2) s1_2 = s1*s1
def calc_Darwin_curve(delta_theta=np.linspace(-0.00015, 0.00015, 5000),
crystal='Si',
energy=8,
h=1,
k=1,
l=1,
rel_angle=1,
debye_temp_factor=1,
use_correction=True,
save_txt=True,
save_fig=True,
filename_to_save='Darwin_curve'):
'''
Calculates the Darwin curve. It does not considers absortion. Valid for s-polarization only.
Parameters:
- delta_theta: array containing values of (Theta - Theta_Bragg) in rad. [array]
- crystal: crystal material. [str]
- energy: energy in keV. [float]
- h, k, l: Miller indexes. [int]
- rel_angle: relative angle [float]
- debye_temp_factor: Debye Temperature Factor. [float]
- use_correction: if True, considers the corrected Bragg angle due to refraction. [boolean]
- save_txt: if True, saves the Darwin Curve in a .txt file. [boolean]
- save_fig: if True, saves a figure with the Darwin Curve in .png. [boolean]
- filename_to_save: name to save the figure and the .txt file. [string]
Returns:
- delta_theta: Array containing values of (Theta - Theta_Bragg) in rad. [array]
- R: Intensity reflectivity array. [array]
- zeta_total: Total Darwin width (delta_lambda/lambda). [float]
- zeta_FWHM: Darwin width FWHM (delta_lambda/lambda). [float]
- w_total: Total Angular Darwin width (delta_Theta) in rad. [float]
- w_FWHM: Angular Darwin width FWHM (delta_Theta) in rad. [float]
- w0: Angular shift of the Rocking Curve in rad. [float]
References:
Elements of modern X-ray physics / Jens Als-Nielsen, Des McMorrow – 2nd ed. Cap. 6.
'''
# Functions:
def calc_g(d, r0, Vc, F):
return abs((2 * d * d * r0 / (Vc)) * F)
def calc_xc(zeta, g, g0):
return np.pi * zeta / g - g0 / g
def calc_zeta_total(d, r0, Vc, F):
return (4 / np.pi) * (d) * (d) * (r0 * abs(F) / Vc)
def Darwin_curve(xc):
R = []
for x in xc:
if (x >= 1):
r = (x - np.sqrt(x * x - 1)) * (x - np.sqrt(x * x - 1))
if (x <= 1):
r = 1
if (x <= -1):
r = (x + np.sqrt(x * x - 1)) * (x + np.sqrt(x * x - 1))
R.append(r)
return np.array(R)
# Calculating Darwin curve:
cryst = xraylib.Crystal_GetCrystal(crystal)
bragg = xraylib.Bragg_angle(cryst, energy, h, k, l)
zeta = delta_theta / np.tan(bragg)
r0 = physical_constants['classical electron radius'][0]
FH = xraylib.Crystal_F_H_StructureFactor(cryst, energy, h, k, l,
debye_temp_factor, rel_angle)
F0 = xraylib.Crystal_F_H_StructureFactor(cryst, energy, 0, 0, 0,
debye_temp_factor, rel_angle)
d = 1e-10 * xraylib.Crystal_dSpacing(cryst, h, k, l)
V = 1e-30 * cryst['volume']
g = calc_g(d, r0, V, FH)
g0 = calc_g(d, r0, V, F0)
xc = calc_xc(zeta, g, g0)
R = Darwin_curve(xc)
zeta_total = calc_zeta_total(d, r0, V, FH)
zeta_FWHM = (3 / (2 * np.sqrt(2))) * zeta_total
w_total = zeta_total * np.tan(bragg)
w_FWHM = (3 / (2 * np.sqrt(2))) * w_total
w0 = (g0 / (np.pi)) * np.tan(bragg)
# Correcting curve offset (due to refraction):
if (use_correction):
delta_theta = delta_theta - w0
# Saving .txt file:
if (save_txt):
filename = filename_to_save + '.txt'
with open(filename, 'w') as f:
f.write('#Delta_Theta[rad] Intensity_Reflectivity \n')
for i in range(len(R)):
f.write('%.6E\t%.6E \n' % (delta_theta[i], R[i]))
# Plotting Graph:
plt.figure()
plt.plot(delta_theta, R, linewidth=1.8, color='black')
plt.fill_between(delta_theta, R, alpha=0.9, color='C0')
plt.ylabel('Intensity reflectivity', fontsize=13)
plt.xlabel('$\Delta$' + '$\Theta$' + ' [rad]', fontsize=13)
plt.xscale('linear')
plt.yscale('linear')
plt.minorticks_on()
plt.ticklabel_format(style='sci', axis='x', scilimits=(0, 0))
plt.tick_params(which='both',
axis='both',
direction='in',
right=True,
top=True,
labelsize=12)
plt.grid(which='both', alpha=0.2)
plt.tight_layout()
textstr = '\n'.join((r'$\zeta_{total}=$%.4E' % (zeta_total, ),
r'$\zeta_{FWHM}=$%.4E' % (zeta_FWHM, ),
r'$\omega_{total}=$%.4E rad' % (w_total, ),
r'$\omega_{FWHM}=$%.4E rad' % (w_FWHM, )))
props = dict(boxstyle='round', facecolor='wheat',
alpha=0.5) # wheat # gray
plt.text(0.05,
0.95,
textstr,
transform=plt.gca().transAxes,
fontsize=10,
verticalalignment='top',
bbox=props)
plt.show()
if (save_fig):
plt.savefig(filename_to_save + '.png', dpi=600)
return delta_theta, R, zeta_total, zeta_FWHM, w_total, w_FWHM, w0
def calcTemperatureFactor(temperature,
crystal='Si',
debyeTemperature=644.92,
millerIndex=[1, 1, 1],
atomicMass=28.09,
dSpacing=3.1354162886330583):
"""
Calculates the (Debye) temperature factor for single crystals.
Parameters
----------
temperature : float
Crystal temperature in Kelvin (positive number).
crystal : str
Crystal single-element symbol (e.g. Si, Ge, ...).
debyeTemperature : float
Debye temperature of the crystal material in Kelvin.
millerIndex : array-like (1D), optional
Miller indexes of the crystal orientation. For use with xraylib only.
atomicMass : float, optional.
Atomic mass of the crystal element (amu unit). if atomicMass == 0, get from xraylib.
dSpacing : float, optional.
dSpacing in Angstroms, given the crystal and millerIndex . if dSpacing == 0, get from xraylib.
Returns:
--------
temperatureFactor : float
Examples:
---------
### using xraylib:
>>> calcTemperatureFactor(80, crystal='Si', millerIndex=[3,1,1], debyeTemperature=644.92, dSpacing=0, atomicMass=0)
0.983851994268226
### forcing it to use given dSpacing and atomicMass:
>>> calcTemperatureFactor(80, crystal='Si', millerIndex=[1,1,1], debyeTemperature=644.92, atomicMass=28.09, dSpacing=3.1354163)
0.9955698950510736
References:
-----------
[1]: A. Freund, Nucl. Instrum. and Meth. 213 (1983) 495-501
[2]: M. Sanchez del Rio and R. J. Dejus, "Status of XOP: an x-ray optics software toolkit",
SPIE proc. vol. 5536 (2004) pp.171-174
"""
def debyeFunc(x):
return x / (np.exp(-x) - 1)
def debyePhi(y):
from scipy.integrate import quad
integral = quad(lambda x: debyeFunc(x), 0, y)[0]
return (1 / y) * integral
planck = 6.62607015e-34 # codata.Planck
Kb = 1.380649e-23 # codata.Boltzmann
atomicMassTokg = 1.6605390666e-27 # codata.atomic_mass
try:
import xraylib
h, k, l = millerIndex
crystalDict = xraylib.Crystal_GetCrystal(crystal)
if (dSpacing == 0):
dSpacing = xraylib.Crystal_dSpacing(crystalDict, h, k, l)
if (atomicMass == 0):
atomicMass = xraylib.AtomicWeight(
xraylib.SymbolToAtomicNumber(crystal))
except:
print(
"xraylib not available. Please give dSpacing and atomicMass manually."
)
if ((dSpacing == 0) or (atomicMass == 0)):
return np.nan
atomicMass *= atomicMassTokg # converting to [kg]
dSpacing *= 1e-10 # converting to [m]
x = debyeTemperature / (-1 * temperature) # invert temperature sign (!!!)
B0 = (3 * planck**2) / (2 * Kb * debyeTemperature * atomicMass)
BT = 4 * B0 * debyePhi(x) / x
ratio = 1 / (2 * dSpacing)
M = (B0 + BT) * ratio**2
temperatureFactor = np.exp(-M)
return temperatureFactor
