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#/*##########################################################################
#
# The PyMca X-Ray Fluorescence Toolkit
#
# Copyright (c) 2004-2015 European Synchrotron Radiation Facility
#
# This file is part of the PyMca X-ray Fluorescence Toolkit developed at
# the ESRF by the Software group.
#
# Permission is hereby granted, free of charge, to any person obtaining a copy
# of this software and associated documentation files (the "Software"), to deal
# in the Software without restriction, including without limitation the rights
# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
# copies of the Software, and to permit persons to whom the Software is
# furnished to do so, subject to the following conditions:
#
# The above copyright notice and this permission notice shall be included in
# all copies or substantial portions of the Software.
#
# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
# THE SOFTWARE.
#
#############################################################################*/
__author__ = "V.A. Sole - ESRF Data Analysis"
__contact__ = "sole@esrf.fr"
__license__ = "MIT"
__copyright__ = "European Synchrotron Radiation Facility, Grenoble, France"
__doc__= "Generate specfiles with EADL97 shell transition probabilities"
import os
import sys
import EADLParser
Elements = ['H', 'He',
'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne',
'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar',
'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe',
'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se',
'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo',
'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn',
'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce',
'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy',
'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W',
'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb',
'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th',
'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf',
'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg',
'Bh', 'Hs', 'Mt']
def getHeader(filename):
text = '#F %s\n' % filename
text += '#U00 This file is a conversion to specfile format of \n'
text += '#U01 directly extracted EADL97 nonradiative transition probabilities.\n'
text += '#U02 EADL itself can be found at:\n'
text += '#U03 http://www-nds.iaea.org/epdl97/libsall.htm\n'
text += '#U04 The code used to generate this file has been:\n'
text += '#U05 %s\n' % os.path.basename(__file__)
text += '#U06\n'
text += '\n'
return text
if __name__ == "__main__":
shellList = EADLParser.getBaseShellList()
workingShells = ['K', 'L1', 'L2', 'L3', 'M1', 'M2', 'M3', 'M4', 'M5']
for shell in workingShells:
fname = "EADL97_%sShellNonradiativeRates.dat" % shell[0]
print("fname = %s" % fname)
if shell in ['K', 'L1', 'M1']:
if os.path.exists(fname):
os.remove(fname)
nscan = 0
outfile = open(fname, 'wb')
tmpText = getHeader(fname)
if sys.version < '3.0':
outfile.write(tmpText)
else:
outfile.write(tmpText.encode('UTF-8'))
nscan += 1
for i in range(1,101):
print("Z = %d, Element = %s" % (i, Elements[i-1]))
element = Elements[i-1]
ddict = {}
for key0 in shellList:
tmpKey = key0.split()[0]
if tmpKey in workingShells:
if workingShells.index(tmpKey) <= workingShells.index(shell):
continue
for key1 in shellList:
tmpKey = key1.split()[0]
if tmpKey in workingShells:
if workingShells.index(tmpKey) <= workingShells.index(shell):
continue
key = "%s-%s%s" % (shell, key0.split()[0], key1.split()[0])
if shell in [key0.split()[0], key1.split()[0]]:
continue
ddict[key] = [0.0, 0.0]
try:
ddict = EADLParser.getNonradiativeTransitionProbabilities(\
Elements.index(element)+1,
shell=shell)
print("%s Shell nonradiative emission probabilities " % shell)
except IOError:
#This happens when reading elements not presenting the transitions
pass
#continue
if i == 1:
#generate the labels
nTransitions = 0
tmpText = '#L Z TOTAL'
for key0 in workingShells:
tmpKey = key0.split()[0]
if tmpKey in workingShells:
if workingShells.index(tmpKey) <= workingShells.index(shell):
continue
for key1 in shellList:
tmpKey = key1.split()[0]
if tmpKey in workingShells:
if workingShells.index(tmpKey) <= workingShells.index(shell):
continue
key = "%s-%s%s" % (shell, key0.split()[0], key1.split()[0])
tmpText += ' %s' % (key)
nTransitions += 1
text = '#S %d %s-Shell nonradiative rates\n' % (nscan, shell)
text += '#N %d\n' % (2 + nTransitions)
text += tmpText + '\n'
else:
text = ''
# this loop calculates the totals, because it cannot be deduced from the subset
# transitions written in the file
total = 0.0
for key0 in shellList:
tmpKey = key0.split()[0]
if tmpKey in workingShells:
if workingShells.index(tmpKey) <= workingShells.index(shell):
continue
for key1 in shellList:
tmpKey = key1.split()[0]
if tmpKey in workingShells:
if workingShells.index(tmpKey) <= workingShells.index(shell):
continue
key = "%s-%s%s" % (shell, key0.split()[0], key1.split()[0])
total += ddict.get(key, [0.0, 0.0])[0]
text += '%d %.7E' % (i, total)
for key0 in workingShells:
tmpKey = key0.split()[0]
if tmpKey in workingShells:
if workingShells.index(tmpKey) <= workingShells.index(shell):
continue
for key1 in shellList:
tmpKey = key1.split()[0]
if tmpKey in workingShells:
if workingShells.index(tmpKey) <= workingShells.index(shell):
continue
key = "%s-%s%s" % (shell, key0.split()[0], key1.split()[0])
valueToWrite = ddict.get(key, [0.0, 0.0])[0]
if valueToWrite == 0.0:
text += ' 0.0'
else:
text += ' %.7E' % valueToWrite
text += '\n'
if sys.version < '3.0':
outfile.write(text)
else:
outfile.write(text.encode('UTF-8'))
if sys.version < '3.0':
outfile.write('\n')
else:
outfile.write('\n'.encode('UTF-8'))
if sys.version < '3.0':
outfile.write('\n')
else:
outfile.write('\n'.encode('UTF-8'))
outfile.close()
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