PD_CALIB_WAVELENGTH is currently keyed on _pcw.diffractogram_id and _pcw.phase_id for the diffractogram and phase which were used to calibrate the wavelength, and on _pcw.diffrn_id "which identifies the diffraction experiment to which this calibration belongs.".
Is this last data item necessary (or even overtly harmful)? Given that if anything associated with DIFFRN changing changes _diffrn.id, a change (for example) in temperature is a new experiment, and therefore, a new calibration, which isn't right.
Also, the other calibration categories store calibration values; this one doesn't. It should have (at least) _pcw.wavelength_id, _pcw.wavelength_value, and _pcw.wavelength_wt. _pcw.wavelength_id should also be added as a key. _pcw.wavelength_values with the same _pcw.wavelength_id must be consistent.
Does this work?
diff_synch_calib_values
###
# This is from a synchrotron.
# You collect two diffraction patterns (eg Aussietron PD beamline)
# Specimen contains Si and LaB6.
# There is one wavelength value
###
loop_
_pd_calib_wavelength.diffractogram_id
_pd_calib_wavelength.phase_id
_pd_calib_wavelength.wavelength_id
_pd_calib_wavelength.wavelength_value
CALIB_PATTERN_1 CALIB_PHASE_1 1 1.23456
CALIB_PATTERN_1 CALIB_PHASE_2 1 1.23456
CALIB_PATTERN_2 CALIB_PHASE_1 1 1.23456
CALIB_PATTERN_2 CALIB_PHASE_2 1 1.23456
diff_lab_calib_values
###
# This is from a lab with a funky monochromator.
# You collect one diffraction pattern from one phase
# There are three wavelength values
###
loop_
_pd_calib_wavelength.diffractogram_id
_pd_calib_wavelength.phase_id
_pd_calib_wavelength.wavelength_id
_pd_calib_wavelength.wavelength_value
_pd_calib_wavelength.wavelength_wt
CALIB_PATTERN_a CALIB_PHASE_a a 1.23456 0.7
CALIB_PATTERN_a CALIB_PHASE_a b 1.34567 0.2
CALIB_PATTERN_a CALIB_PHASE_a c 1.45678 0.1
data_synch_data
_pd_diffractogram_id SYNCH
loop_
_diffrn_radiation_wavelength.id
1
#...
data_lab_data
_pd_diffractogram_id LAB
loop_
_diffrn_radiation_wavelength.id
a b c
#...
data_common_unknown_phase
_pd_phase.id COMPLICATED_STRUCTURE
#which is in both patterns
#...
PD_CALIB_WAVELENGTH
is currently keyed on_pcw.diffractogram_id
and_pcw.phase_id
for the diffractogram and phase which were used to calibrate the wavelength, and on_pcw.diffrn_id
"which identifies the diffraction experiment to which this calibration belongs.".Is this last data item necessary (or even overtly harmful)? Given that if anything associated with
DIFFRN
changing changes_diffrn.id
, a change (for example) in temperature is a new experiment, and therefore, a new calibration, which isn't right.Also, the other calibration categories store calibration values; this one doesn't. It should have (at least)
_pcw.wavelength_id
,_pcw.wavelength_value
, and_pcw.wavelength_wt
._pcw.wavelength_id
should also be added as a key._pcw.wavelength_value
s with the same_pcw.wavelength_id
must be consistent.Does this work?