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lines changed Original file line number Diff line number Diff line change @@ -906,12 +906,13 @@ def SetupGeneral(data, dirname):
906906 F000X = 0.
907907 F000N = 0.
908908 F000E = 0.
909- EFFtables = GetEFFtable (generalData ['AtomTypes' ])
909+ EFFtables = GetEFFtable (generalData ['AtomTypes' ]) # broken for charged species
910910 for i ,elem in enumerate (generalData ['AtomTypes' ]):
911911 F000X += generalData ['NoAtoms' ][elem ]* generalData ['Z' ]
912912 isotope = generalData ['Isotope' ][elem ]
913913 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 ]
915916 generalData ['F000X' ] = F000X
916917 generalData ['F000N' ] = F000N
917918 generalData ['F000E' ] = F000E
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