/usr/lib/python2.7/dist-packages/PyMca/EPDL97/GenerateEADLShellConstants.py is in pymca 4.7.1+dfsg-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 | __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
#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()
|