def get_element_atomic_number(element_str):
r"""
A wrapper to ``SymbolToAtomicNumber`` function from ``xraylib``.
Returns atomic number for the sybmolic element name (e.g. ``C`` or ``Fe``).
Parameters
----------
element_str: str
sybmolic representation of an element
Returns
-------
Atomic number of the element ``element_str``. If element is invalid, then
the function returns 0.
"""
if LooseVersion(xraylib.__version__) < LooseVersion("4.0.0"):
xraylib.SetErrorMessages(0) # Turn off error messages from ``xraylib``
try:
val = xraylib.SymbolToAtomicNumber(element_str)
except ValueError:
# Imitate the behavior of xraylib 3
val = 0
return val
def parse_compound_formula(compound_formula):
r"""
Parses the chemical formula of a compound and returns the dictionary,
which contains element name, atomic number, number of atoms and mass fraction
in the compound.
Parameters
----------
compound_formula: str
chemical formula of the compound in the form ``FeO2``, ``CO2`` or ``Fe``.
Element names must start with capital letter.
Returns
-------
dictionary of dictionaries, data on each element in the compound: key -
sybolic element name, value - a dictionary that contains ``AtomicNumber``,
``nAtoms`` and ``massFraction`` of the element. The elements are sorted
in the order of growing atomic number.
Raises
------
RuntimeError is raised if compound formula cannot be parsed
"""
if LooseVersion(xraylib.__version__) < LooseVersion("4.0.0"):
xraylib.SetErrorMessages(
0) # This is supposed to stop XRayLib from printing
# internal error messages, but it doesn't work
try:
compound_data = xraylib.CompoundParser(compound_formula)
except (SystemError, ValueError):
msg = f"Invalid chemical formula '{compound_formula}' is passed, parsing failed"
raise RuntimeError(msg)
# Now create more manageable structure
compound_dict = {}
for e_an, e_mf, e_na in zip(compound_data["Elements"],
compound_data["massFractions"],
compound_data["nAtoms"]):
e_name = xraylib.AtomicNumberToSymbol(e_an)
compound_dict[e_name] = {
"AtomicNumber": e_an,
"nAtoms": e_na,
"massFraction": e_mf
}
return compound_dict
#!/usr/bin/env python3
import urllib.request
from io import StringIO
import lxml.etree as ET
import re
import xraylib as xrl
xrl.SetErrorMessages(0)
lbl_url = "http://nucleardata.nuclear.lu.se/toi/nuclide.asp?iZA="
nuclide_codes = sorted(("260055", "940238", "960244", "480109", "530125",
"950241", "640153", "270057", "560133", "550137"))
with open("../../src/xraylib-radionuclides-internal.h",
"w") as output_int, open("../../include/xraylib-radionuclides.h",
"w") as output_header:
header_begin = '''/*
Copyright (c) 2014-2018, Tom Schoonjans
All rights reserved.
Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are met:
* Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer.
* Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.
* The names of the contributors may not be used to endorse or promote products derived from this software without specific prior written permission.
THIS SOFTWARE IS PROVIDED BY Tom Schoonjans ''AS IS'' AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL Tom Schoonjans BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*/
**kwargs)
try:
import xraylib
except ImportError:
logger.warning('Xraylib is not installed on your machine. ' +
XraylibNotInstalledError.message_post)
xraylib = None
if xraylib is None:
# do nothing, for now
pass
else:
xraylib.XRayInit()
xraylib.SetErrorMessages(0)
line_list = [
xraylib.KA1_LINE, xraylib.KA2_LINE, xraylib.KA3_LINE, xraylib.KB1_LINE,
xraylib.KB2_LINE, xraylib.KB3_LINE, xraylib.KB4_LINE, xraylib.KB5_LINE,
xraylib.LA1_LINE, xraylib.LA2_LINE, xraylib.LB1_LINE, xraylib.LB2_LINE,
xraylib.LB3_LINE, xraylib.LB4_LINE, xraylib.LB5_LINE, xraylib.LG1_LINE,
xraylib.LG2_LINE, xraylib.LG3_LINE, xraylib.LG4_LINE, xraylib.LL_LINE,
xraylib.LE_LINE, xraylib.MA1_LINE, xraylib.MA2_LINE, xraylib.MB_LINE,
xraylib.MG_LINE
]
shell_list = [
xraylib.K_SHELL, xraylib.L1_SHELL, xraylib.L2_SHELL, xraylib.L3_SHELL,
xraylib.M1_SHELL, xraylib.M2_SHELL, xraylib.M3_SHELL, xraylib.M4_SHELL,
xraylib.M5_SHELL, xraylib.N1_SHELL, xraylib.N2_SHELL, xraylib.N3_SHELL,
def ABSORB(Beam_Theta, Detector_Theta, Beam_Energy, t):
import xraylib
xraylib.XRayInit()
xraylib.SetErrorMessages(0)
def GetMaterialMu(
E, data
): # send in the photon energy and the dictionary holding the layer information
Ele = data['Element']
Mol = data['MolFrac']
t = 0
for i in range(len(Ele)):
t += xraylib.AtomicWeight(xraylib.SymbolToAtomicNumber(
Ele[i])) * Mol[i]
mu = 0
for i in range(len(Ele)):
mu += (xraylib.CS_Total(xraylib.SymbolToAtomicNumber(Ele[i]), E) *
xraylib.AtomicWeight(xraylib.SymbolToAtomicNumber(Ele[i])) *
Mol[i] / t)
return mu # total attenuataion w/ coherent scattering in cm2/g
def Density(Material): # send a string of the compound of interest
if Material == 'ZnO':
return 5.6 #g/cm3
elif Material == 'CIGS':
return 5.75 #g/cm3
elif Material == 'ITO':
return 7.14 #g/cm3
elif Material == 'CdS':
return 4.826 #g/cm3
elif Material == 'Kapton': # http://physics.nist.gov/cgi-bin/Star/compos.pl?matno=179
return 1.42 #g/cm3
elif Material == 'SiN':
return 3.44 #g/cm3
if Material == 'Mo':
return 10.2 #g/cm3
def GetLayerInfo(
Layer
): #send in a string to get typical layer thickness and dictionary of composition
um_to_cm = 10**-4
if Layer == 'ZnO':
mat = {'Element': ['Zn', 'O'], 'MolFrac': [1, 1]}
t = 0.2 * um_to_cm
return mat, t
elif Layer == 'CdS':
mat = {'Element': ['Cd', 'S'], 'MolFrac': [1, 1]}
t = 0.05 * um_to_cm
return mat, t
elif Layer == 'Kapton':
mat = {
'Element': ['H', 'C', 'N', 'O'],
'MolFrac': [0.026362, 0.691133, 0.073270, 0.209235]
} # http://physics.nist.gov/cgi-bin/Star/compos.pl?matno=179
t = 26.6 * um_to_cm #measured using profilometer
return mat, t
elif Layer == 'ITO':
mat = {
'Element': ['In', 'Sn', 'O'],
'MolFrac': [1.8, 0.1, 2.9]
} #90% In2O3 #10% SnO2
t = 0.15 * um_to_cm
return mat, t
elif Layer == 'Mo':
mat = {'Element': ['Mo'], 'MolFrac': [1]}
t = 0.7 * um_to_cm
return mat, t
def GetFluorescenceEnergy(
Element, Beam
): # send in the element and the beam energy to get the Excited Fluorescence Energy
#this will return the highest energy fluorescence photon capable of being excited by the beam
Z = xraylib.SymbolToAtomicNumber(Element)
F = xraylib.LineEnergy(Z, xraylib.KA1_LINE)
if xraylib.EdgeEnergy(Z, xraylib.K_SHELL) > Beam:
F = xraylib.LineEnergy(Z, xraylib.LA1_LINE)
if xraylib.EdgeEnergy(Z, xraylib.L1_SHELL) > Beam:
F = xraylib.LineEnergy(Z, xraylib.LB1_LINE)
if xraylib.EdgeEnergy(Z, xraylib.L2_SHELL) > Beam:
F = xraylib.LineEnergy(Z, xraylib.LB1_LINE)
if xraylib.EdgeEnergy(Z, xraylib.L3_SHELL) > Beam:
F = xraylib.LineEnergy(Z, xraylib.LG1_LINE)
if xraylib.EdgeEnergy(Z, xraylib.M1_SHELL) > Beam:
F = xraylib.LineEnergy(Z, xraylib.MA1_LINE)
return F
def GetIIO(Layer, Energy):
ROI, t = GetLayerInfo(Layer)
return np.exp(-Density(Layer) * GetMaterialMu(Energy, ROI) * t)
#conversion factor
um_to_cm = 10**-4
t = t * um_to_cm
##Set incident Beam Energy and Detector Geometry
# Beam_Theta = 90 #degrees
# Detector_Theta = 47 #degrees
# Beam_Energy = 10.5 #keV
# Get Layor of interest information
L = 'CIGS'
ROI = {'Element': ['Cu', 'In', 'Ga', 'Se'], 'MolFrac': [0.8, 0.8, 0.2, 2]}
Elem = ROI['Element']
# define sublayers thickness and adjust based on measurement geometry
dt = 0.01 * um_to_cm # 10 nm stepsizes
steps = int(t / dt)
T = np.ones((steps, 1)) * dt
beam_path = T / np.sin(Beam_Theta * np.pi / 180)
fluor_path = T / np.sin(Detector_Theta * np.pi / 180)
# initialize variables to hold correction factors
iio = [None] * steps
factors = [None] * len(Elem)
#print 'For a film thickness of ', t/um_to_cm, 'microns:'
#loop over sublayers for self attenuation and top layer attenuation
ti = time()
for ind, Z in enumerate(Elem):
for N in range(steps):
beam_in = -Density(L) * GetMaterialMu(Beam_Energy,
ROI) * beam_path[0:N]
beam_out = -Density(L) * GetMaterialMu(
GetFluorescenceEnergy(Z, Beam_Energy), ROI) * fluor_path[0:N]
iio[N] = np.exp(np.sum(beam_in + beam_out))
factors[ind] = np.sum(iio) / N * GetIIO(
'Kapton', Beam_Energy) * GetIIO(
'Kapton', GetFluorescenceEnergy(Z, Beam_Energy))
#print 'The absorption of ', Z, 'in', L,'at beam energy', Beam_Energy,'is', round(factors[ind]*100,2)
#print 'Calculation Time = ', round(time()-ti,2),'s for ', steps, 'iterations on ', ind+1,' elements'
return factors