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changed atom type names from "C⋄" to "C~", which is easier to type
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jewettaij committed Dec 3, 2024
1 parent f1b61d9 commit 7fd79fc
Showing 1 changed file with 3 additions and 5 deletions.
8 changes: 3 additions & 5 deletions moltemplate/force_fields/convert_OPLSAA_to_LT/oplsaa2lt.py
Original file line number Diff line number Diff line change
Expand Up @@ -43,11 +43,9 @@ def rename_type(ty: str) -> str:
for orig, changed in TYPE_CONVERSION_TUPLES:
ty = ty.replace(orig, changed)
if len(ty) == 1:
# It is a good idea to make sure these strings are the same length.
# It doesn't matter which character we add to the end, as long
# as it's so rare that it's unlikely to be used by anyone else.
ty += '⋄' # (eg "C"->"C⋄")
assert len(ty) == 2 # The "ty" strings should all be 2-characters long
# It is a good idea to make sure these strings are the same length (2).
ty += '~' # (eg "C"->"C~") It doesn't matter which character we add
assert len(ty) == 2 # The "ty" strings should all be 2-characters long.
return ty


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