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Enumeration range for cell lengths #495
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@nautolycus this was indeed previously somewhat discussed in issue #64. The conclusion for the However, I think that the enumeration range can be changed (back) to |
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. |
Apologies if this has been considered before. The DDL1-based dictionary definition of the _cell_length_a etc. items has
_enumeration_range 0.0:
but the current core has e.g.
_enumeration.range 1.:
The enumeration range is imported from save_cell_length in templ_attr.cif and this seems to have entered at commit ada8718
I tend to favour the view that the enumeration ranges in the dictionary should be confined to values that are physically possible rather than what might be thought "reasonable" (leaving the latter to validation applications or overlays), so prefer the "non-negative" constraint rather than an arbitrary 1-angstrom cutoff. Any thoughts?
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