COMCIFS / Powder_Dictionary

CIF definitions for powder diffraction
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Content type of the `_pd_meas.time_of_flight` data item should be `Real` instead of `Integer` #60

Closed vaitkus closed 1 year ago

vaitkus commented 1 year ago

The _pd_meas.time_of_flight data item is currently defined as having the Integer content type, however, this is in conflict with the historical usage of the item. For instance, the example provided in https://github.com/COMCIFS/Powder_Dictionary/pull/39#issuecomment-1319558773 that was adapted from 3.3.7.1 of IT Vol G. has the value of _pd_meas_time_of_flight set to 750.4. Furthermore, multiple files in the COD also contain real values for this item, take for example an excerpt from COD entry 4001328:

loop_
_pd_meas_time_of_flight
_pd_proc_d_spacing
_pd_meas_intensity_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
40399.9 0.83622 0.088(4) 0.0 0.0531 .
40403.95 0.83630 0.078(4) 63751. 0.0531 0.0843
40408.0 0.83639 0.092(4) 49654. 0.0531 0.0841
40412.05 0.83647 0.082(4) 59802. 0.0531 0.0838
40416.1 0.83655 0.083(4) 56326. 0.0531 0.0836
40420.1 0.83664 0.085(4) 54570. 0.0531 0.0833
40424.15 0.83672 0.085(4) 57408. 0.0531 0.0830
#...

Similarly, the _pd_meas_step_count_time data item is also defined as Integer, though it could potentially take a Real value. However, in this case, the entirety of the COD only contains 4 instances of this data item and all of the values are Integers.

Should:

briantoby commented 1 year ago

On Jan 5, 2023, at 7:35 PM, Antanas Vaitkus @.**@.>> wrote:

Should:

Yes! (IMO)

jamesrhester commented 1 year ago

Definitely yes, I see no reason why they should be integers.

rowlesmr commented 1 year ago

Starting a PR now...