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Fix dREL. #511

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Fix dREL. #511

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jamesrhester
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A number of problems have accumulated in the dREL methods and functions in the current dictionary, fixed in this pull request:

  • dREL for atom_site_aniso.matrix_beta referred to undefined variable 'b' instead of 'a'
  • newlines cannot appear inside single-quote delimited strings
  • removed newlines in unusual places
  • must use uppercase when extracting atom type from atom label

James.Hester added 2 commits January 16, 2025 17:31
Fix dREL.
901f522 
- dREL for atom_site_aniso.matrix_beta referred to 'b' instead of 'a'
- newlines cannot appear inside single-quote delimited strings
- removed newlines in unusual places
- must use uppercase when extracting atom type from atom label
Fix layout.
302e806
vaitkus
vaitkus approved these changes Jan 16, 2025
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Looks good overall.

cif_core.dic
[ 0, 0, c.reciprocal_length_c ]])
_cell.convert_Uij_to_betaij =
1.4142 * Pi * Matrix([[ c.reciprocal_length_a, 0, 0 ],
[0, c.reciprocal_length_b, 0 ],
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Suggested change
[0, c.reciprocal_length_b, 0 ],
[ 0, c.reciprocal_length_b, 0 ],

cif_core.dic
@@ -27613,11 +27613,13 @@ save_function.atomtype

m = Len(s)
n = 1
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It seems that the 'n' variable is no longer needed at all.

cif_core.dic
If(n == 5) dummy = print('illegal translation in symmetry
xyz') s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)
If (inum == 1 and c != '/')
dummy = print('illegal num in symmetry xyz')
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Suggested change
dummy = print('illegal num in symmetry xyz')
dummy = print('illegal num in symmetry xyz')

cif_core.dic
If (m > 3 and s[3] in '+-' ) n = 4
f = ""
if (m > 0) f += Upper(s[0])
If (m > 1 and s[1] not in '0123456789') f += s[1]
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Maybe s[1] should be lowercased in case we have something like "FE+2"?

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@vaitkus vaitkus vaitkus approved these changes

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@jamesrhester @vaitkus