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Merged
rowlesmr merged 2 commits into from
Jun 23, 2025
Merged

examples PD_PREP #210

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examples PD_PREP
rowlesmr Jun 19, 2025
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Merge branch 'master' into examples-PD_PREP
rowlesmr Jun 23, 2025
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18 changes: 17 additions & 1 deletion cif_pow.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -10149,6 +10149,22 @@ save_PD_PREP
_name.category_id PD_GROUP
_name.object_id PD_PREP
_category_key.name '_pd_prep.id'
_description_example.case
;
_pd_prep.char_id 'Acme anatase 1234'
_pd_prep.id 'rutile 1234'
_pd_prep.conditions
;
1 kg of anatase from Acme, Lot#1234 was placed in several
platinum crucible in a furnace at atmospheric pressure.
The furnace was heated at 5 K/min to 1100 K, and held there
overnight. The furnace was then switched off and allowed to
cool naturally. The batch was combined, homogenised, and
riffle-split into 50 g packets.
;
_pd_prep.pressure 101.3
_pd_prep.temperature 1100
;

save_

Expand Down Expand Up @@ -13078,7 +13094,7 @@ save_
disparate loop; they cannot be assigned values independently.

Added examples to PD_CALC_OVERALL, PD_CALIB_INCIDENT_INTENSITY, PD_CHAR,
_pd_diffractogram.id, PD_PEAK, PD_PHASE_MASS, PD_PROC_LS,
_pd_diffractogram.id, PD_PEAK, PD_PHASE_MASSS, PD_PREP, PD_PROC_LS,
PD_QPA_CALIB_FACTOR, PD_SPEC.

PD_CALIB_WAVELENGTH removed. _diffrn_radiation_wavelength.phase_id
Expand Down