Closed rowlesmr closed 1 year ago
Prompted by discussions https://github.com/COMCIFS/cif_core/pull/399#issuecomment-1587415980 https://github.com/COMCIFS/cif_core/issues/269#issuecomment-1589186767, I had a look at the data items with non-Single container types.
Single
They are:
List
Array
_pd_calc_overall.component_presentation_order
_pd_calc.component_intensity_net_list
_pd_calc.component_intensity_total_list
Matrix
_pd_background.air_or_thermal_diffuse_coefs_1
_pd_background.air_or_thermal_diffuse_coefs_1_su
_pd_background.air_or_thermal_diffuse_coefs_2
_pd_background.air_or_thermal_diffuse_coefs_2_su
_pd_background.chebyshev_coefs
_pd_background.chebyshev_coefs_su
_pd_background.cosine_fourier_series_coefs
_pd_background.cosine_fourier_series_coefs_su
_pd_background.line_segment_intensities
_pd_background.line_segment_intensities_su
_pd_background.line_segment_xs
_pd_background.polynomial_coefs
_pd_background.polynomial_coefs_su
_pd_background.polynomial_powers
_pd_background.polynomial_powers_su
_pd_pref_orient_march_dollase.hkl
_pd_pref_orient_spherical_harmonics.y_ij
I think all of these should be List, as they're just grouping together related values; they're not doing any maths with anything.
_pd_pref_orient_march_dollase.hkl could stay as a Matrix, as _refln.hkl is, too.
_refln.hkl
Will also need to rename _pd_calc.component_intensity_*_list to remove list from the name; maybe _pd_calc.component_intensities_*.
_pd_calc.component_intensity_*_list
list
_pd_calc.component_intensities_*
Prompted by discussions https://github.com/COMCIFS/cif_core/pull/399#issuecomment-1587415980 https://github.com/COMCIFS/cif_core/issues/269#issuecomment-1589186767, I had a look at the data items with non-
Single
container types.They are:
List
Array
_pd_calc_overall.component_presentation_order
_pd_calc.component_intensity_net_list
_pd_calc.component_intensity_total_list
Matrix
_pd_background.air_or_thermal_diffuse_coefs_1
_pd_background.air_or_thermal_diffuse_coefs_1_su
_pd_background.air_or_thermal_diffuse_coefs_2
_pd_background.air_or_thermal_diffuse_coefs_2_su
_pd_background.chebyshev_coefs
_pd_background.chebyshev_coefs_su
_pd_background.cosine_fourier_series_coefs
_pd_background.cosine_fourier_series_coefs_su
_pd_background.line_segment_intensities
_pd_background.line_segment_intensities_su
_pd_background.line_segment_xs
_pd_background.polynomial_coefs
_pd_background.polynomial_coefs_su
_pd_background.polynomial_powers
_pd_background.polynomial_powers_su
_pd_pref_orient_march_dollase.hkl
_pd_pref_orient_spherical_harmonics.y_ij
I think all of these should be
List
, as they're just grouping together related values; they're not doing any maths with anything._pd_pref_orient_march_dollase.hkl
could stay as aMatrix
, as_refln.hkl
is, too.Will also need to rename
_pd_calc.component_intensity_*_list
to removelist
from the name; maybe_pd_calc.component_intensities_*
.