COMCIFS / Powder_Dictionary

CIF definitions for powder diffraction
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new definition of pd_phase.id #45

Closed rowlesmr closed 1 year ago

rowlesmr commented 1 year ago

From #39, the use of _pd_phase.id has moved beyond its current definition as merely a synonym to be used in _pd_refln.phase_id.

How should it be changed?

Directly copying from _pd_diffractogram.id yields:

save_pd_phase.id

    _definition.id                '_pd_phase.id'
    _alias.definition_id          '_pd_phase_id'
    _definition.update            2022-11-18
    _description.text

;
    Arbitrary label identifying a phase.
    If missing, _pd_block.id is used.
;
    _name.category_id             pd_phase
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code
    _method.purpose               Evaluation
    _method.expression
;
    _pd_phase.id = _pd_block.id
;

save_
jamesrhester commented 1 year ago

Yes, this definition is reasonably good. I'm not sure that _pd_block.id really works as a substitute for the phase id, because the dREL does not "see" data blocks - it operates on the entirety of the data set after information from all data blocks has been combined, and so if there are multiple blocks making up the data set the assignment is ambiguous. I may have made the same mistake with the _pd_diffractogram.id definition.

Probably best to just leave this dREL out, as follows:


save_pd_phase.id

    _definition.id                '_pd_phase.id'
    _alias.definition_id          '_pd_phase_id'
    _definition.update            2022-11-18
    _description.text
;
    Arbitrary label identifying a phase.
;
    _name.category_id             pd_phase
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_
rowlesmr commented 1 year ago

This has to wait until #39 is sorted.

rowlesmr commented 1 year ago

Not relevant any more.