Comments (2)
@nautolycus this was indeed previously somewhat discussed in issue #64. The conclusion for the _cell_length_*
items was to choose 1.0:
as the new enumeration range based on the radius of a hydrogen atom and to backport this change to the legacy version of the DDL1 CIF_CORE
dictionary (see https://github.com/COMCIFS/DDL1-legacy-dictionaries/blob/main/dictionaries/cif_core.dic where is change is already present since around 2017).
However, I think that the enumeration range can be changed (back) to 0.0:
in both the DDL1 and the DDLm versions if needed without having a significant effect on the validation of existing CIF files. Personally, I also like the 0.0:
enumeration range better, but maybe @jamesrhester knowns the original reasoning that led to this change when migrating from DDL1 to DDLm?
from cif_core.
I have no insight to offer here, beyond supposing that perhaps certain dREL methods may have failed if provided with a zero-valued cell length, and so a minimal sensible value was chosen. I'm pretty certain there was no public discussion of this change, so reverting it would not be a problem. I have no objection to going back to 0.0.
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Related Issues (20)
- What is the `_type.source` of `SU`-related data items? HOT 10
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- Evaluation method of `_atom_site.type_symbol` HOT 3
- CIF2 grammar and `triple-quoted-string` and `quoted-string` HOT 2
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- Add `_alias.dictionary_uri` to aliases where possible HOT 1
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