Open rowlesmr opened 1 year ago
I think PD_SPEC
is the logical correlate of exptl_crystal
, so it should be sufficient to create a specimen identifier and then the corresponding data name in _diffrn.id
.
As far as specimens changing goes, the non-committal answer is that whenever anything in PD_SPEC
changes, then the specimen is different. Perhaps a "time in beam before experiment started" data name is useful as a PD_SPEC
data name, and then if this changes then you have a new specimen, but that also implies a new experiment (_diffrn.id
). Alternatively you could just have a series of experiments on the "same" specimen - I'm thinking here of battery cycling measurements, where the external specimen is the same but the cycling is causing internal changes.
From here, to hook into the diffraction experiment identifier, we need to define our own data name in the
DIFFRN
category corresponding to specimen identifier.How much of cif core do we need to reproduce?
_diffrn.crystal_id
appears to be the direct analogue we would want tocopyinform our new data item. But that is a pointer to_exptl_crystal.id
, which is it's own thing. Do we need to hook inPD_SPEC
,PD_PREP
, andPD_CHAR
? If we do, do we need to worry about specimens changing (ie insitu) affecting how we can identify them?