#/*########################################################################## # # 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 constans" import os 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 Shell constants.\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__": #K Shell fname = "EADL97_KShellConstants.dat" if os.path.exists(fname): os.remove(fname) outfile = open(fname, 'wb') outfile.write(getHeader(fname)) for i in range(1,101): #for i in range(82,83): print("%d %s" % (i, Elements[i-1])) if i == 1: text = '#S 1 K Shell Fluorescence Yields\n' label_text = "" n = 1 label_text += ' omegaK' n += 1 text += '#N %d\n' % n text += '#L Z' + label_text text += '\n' outfile.write(text) text = "%d" % i ddict = EADLParser.getFluorescenceYields(i) value = ddict.get('K (1s1/2)', 0.0) text += ' %.4E' % (value) text += '\n' outfile.write(text) outfile.write("\n") outfile.close() #L Shell fname = "EADL97_LShellConstants.dat" if os.path.exists(fname): os.remove(fname) outfile = open(fname, 'wb') outfile.write(getHeader(fname)) shell_list = ['L1 (2s1/2)', 'L2 (2p1/2)', 'L3 (2p3/2)'] for nshell in range(1,4): shell = shell_list[nshell-1] for i in range(1,101): #for i in range(82,83): print("%d %s" % (i, Elements[i-1])) if i == 1: text = '#S %s %s x-ray data\n' % (shell[1], shell[0:2]) label_text = "" n = 1 if nshell == 1: label_text += ' f12 f13 omegaL1' n += 3 elif nshell == 2: label_text += ' f23 omegaL2' n += 2 else: label_text += ' omegaL3' n += 1 text += '#N %d\n' % n text += '#L Z' + label_text text += '\n' outfile.write(text) text = "%d" % i ddict = EADLParser.getFluorescenceYields(i) ddict.update(EADLParser.getLShellCosterKronigYields(i)) omega = ddict.get(shell, 0.0) if nshell == 1: f12 = ddict.get('f12', 0.0) f13 = ddict.get('f13', 0.0) text += ' %.4E %.4E %.4E\n' % (f12, f13, omega) elif nshell == 2: f23 = ddict.get('f23', 0.0) text += ' %.4E %.4E\n' % (f23, omega) elif nshell == 3: text += ' %.4E\n' % (omega) outfile.write(text) outfile.write("\n") outfile.close() #M Shell fname = "EADL97_MShellConstants.dat" if os.path.exists(fname): os.remove(fname) outfile = open(fname, 'wb') outfile.write(getHeader(fname)) shell_list = ['M1 (3s1/2)', 'M2 (3p1/2)', 'M3 (3p3/2)', 'M4 (3d3/2)', 'M5 (3d5/2)'] for nshell in range(1,6): shell = shell_list[nshell-1] for i in range(1,101): #for i in range(82,83): print("%d %s" % (i, Elements[i-1])) if i == 1: text = '#S %s %s x-ray data\n' % (shell[1], shell[0:2]) label_text = "" n = 1 if nshell == 1: label_text += ' f12 f13 f14 f15 omegaM1' n += 5 elif nshell == 2: label_text += ' f23 f24 f25 omegaM2' n += 4 elif nshell == 3: label_text += ' f34 f35 omegaM3' n += 3 elif nshell == 4: label_text += ' f45 omegaM4' n += 2 else: label_text += ' omegaM5' n += 1 text += '#N %d\n' % n text += '#L Z' + label_text text += '\n' outfile.write(text) text = "%d" % i ddict = EADLParser.getFluorescenceYields(i) ddict.update(EADLParser.getMShellCosterKronigYields(i)) omega = ddict.get(shell, 0.0) if nshell == 1: f12 = ddict.get('f12', 0.0) f13 = ddict.get('f13', 0.0) f14 = ddict.get('f14', 0.0) f15 = ddict.get('f15', 0.0) text += ' %.4E %.4E %.4E %.4E %.4E\n' % (f12, f13, f14, f15, omega) elif nshell == 2: f23 = ddict.get('f23', 0.0) f24 = ddict.get('f24', 0.0) f25 = ddict.get('f25', 0.0) text += ' %.4E %.4E %.4E %.4E\n' % (f23, f24, f25, omega) elif nshell == 3: f34 = ddict.get('f34', 0.0) f35 = ddict.get('f35', 0.0) text += ' %.4E %.4E %.4E\n' % (f34, f35, omega) elif nshell == 4: f45 = ddict.get('f45', 0.0) text += ' %.4E %.4E\n' % (f45, omega) else: text += ' %.4E\n' % (omega) outfile.write(text) outfile.write("\n") outfile.close()