Source code for PyMca5.EPDL97.GenerateEADLShellNonradiativeRates

__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']

[docs]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()