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Should density items have the lower enumeration range of 0.0 instead of 1.0? #501

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vaitkus opened this issue Sep 2, 2024 · 0 comments

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vaitkus commented Sep 2, 2024

In issue #495 @nautolycus suggested that the enumeration values in dictionaries should preferably "<...> be confined to values that are physically possible rather than what might be thought "reasonable" (leaving the latter to validation applications or overlays) <...>". Based on this comment, the lower enumeration range of cell length items was changed back from 1.0: to 0.0:.

Maybe it would then also make sense to change the enumeration ranges of the _chemical_formula.weight_meas and _chemical_formula.weight from 1.0: to 0.0:, especially since the closely related data items _cell.atomic_mass, _exptl_crystal.density_diffrn and _exptl_crystal.density_meas already have the enumeration range of 0.0:.

Note, however, that the DDL1 dictionary also had the lower range of _chemical_formula.weight_meas and _chemical_formula.weight at 1.0:.

@vaitkus vaitkus changed the title Should density items have the lower enumeration range of 0.0 instead of 0.1? Should density items have the lower enumeration range of 0.0 instead of 1.0? Sep 20, 2024
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