search

COMCIFS / Powder_Dictionary

CIF definitions for powder diffraction
4 stars 4 forks source link

equivalence of `_pd_meas.point_id` & `_pd_proc.point_id` #109

Closed rowlesmr closed 1 year ago

rowlesmr commented 1 year ago

If, in the one data block (ie the same _pd_diffractogram.id), I have a loop of _pd_meas. data identified with _pd_meas.point_id and a separate loop of _pd_proc. data identified with _pd_proc.point_id, are packets with the same value of _pd_meas.point_id and _pd_proc.point_id, equivalent data points?

eg

data_block
_pd_diffractogram.id   THE_ONE

loop_ 
_pd_meas.point_id
_pd_meas.2theta_scan
_pd_meas.counts_total
1   25.00235   2780
#...

loop_ 
_pd_proc.point_id
_pd_proc.d_spacing
_pd_proc.intensity_total
1   3.4567   0.7851
#...

Does it mean that 25.00235° 2θ == 3.4567 Å, and that processing 2780 counts got me 0.7851 intensities?

(because _pd_proc.point_id, _pd_meas.point_id, and _pd_calc.point_id are all just _pd_data.point_id in trenchcoats...)

briantoby commented 1 year ago

Yes, but I’d like to see s.u., 0.785(15)

On Jan 25, 2023, at 7:31 AM, Matthew Rowles @.**@.>> wrote:

If, in the one data block (ie the same _pd_diffractogram.idhttp://pd_diffractogram.id), I have a loop of _pd_meas. data identified with _pd_meas.point_id and a separate loop of _pd_proc. data identified with _pd_proc.point_id, are packets with the same value of _pd_meas.point_id and _pd_proc.point_id, equivalent data points?

eg

data_block _pd_diffractogram.idhttp://pd_diffractogram.id THE_ONE

loop_ _pd_meas.point_id _pd_meas.time_of_flight _pd_meas.counts_total 1 25.00235 2780

...

loop_ _pd_proc.point_id _pd_proc.d_spacing _pd_proc.intensity_total 1 3.4567 0.7851

...

Does it mean that 25.00235° 2θ == 3.4567 Å, and that processing 2780 counts got me 0.7851 intensities?

— Reply to this email directly, view it on GitHubhttps://github.com/COMCIFS/Powder_Dictionary/issues/109, or unsubscribehttps://github.com/notifications/unsubscribe-auth/ACH7E2HTSZZAAIACJARQFXTWUETMVANCNFSM6AAAAAAUGKMIOE. You are receiving this because you are subscribed to this thread.Message ID: @.***>

rowlesmr commented 1 year ago

Thanks for the confirmation. Yes, my copy/paste missed the SU