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prevent error from ea9e993 w/ions
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GSASII/GSASIIElem.py

Lines changed: 3 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -906,12 +906,13 @@ def SetupGeneral(data, dirname):
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F000X = 0.
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F000N = 0.
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F000E = 0.
909-
EFFtables = GetEFFtable(generalData['AtomTypes'])
909+
EFFtables = GetEFFtable(generalData['AtomTypes']) # broken for charged species
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for i,elem in enumerate(generalData['AtomTypes']):
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F000X += generalData['NoAtoms'][elem]*generalData['Z']
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isotope = generalData['Isotope'][elem]
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F000N += generalData['NoAtoms'][elem]*generalData['Isotopes'][elem][isotope]['SL'][0]
914-
F000E += generalData['NoAtoms'][elem]*ScatFac(EFFtables[elem],0.)[0]
914+
if elem in EFFtables:
915+
F000E += generalData['NoAtoms'][elem]*ScatFac(EFFtables[elem],0.)[0]
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generalData['F000X'] = F000X
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generalData['F000N'] = F000N
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generalData['F000E'] = F000E

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