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Add _exptl absorpt.coefficient_mu_su #431

Merged
merged 72 commits into from
Jun 28, 2023
Merged

Add _exptl absorpt.coefficient_mu_su #431

merged 72 commits into from
Jun 28, 2023

Commits on Jun 25, 2023

  1. Add _exptl_absorpt.coefficient_mu_su

    @rowlesmr
    rowlesmr committed Jun 25, 2023
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  2. Changed source of _diffrn.ambient_temperature_su to match _diffrn.amb… 

    …ient_temperature
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  3. Changed source of _cell.reciprocal_*_su to match _cell.reciprocal_*

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  4. _cell.volume_su to Derived to match _cell.volume

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  5. change source _cell_measurement.pressure_su to Recorded to match _cel… 

    …l_measurement.pressure
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  6. _cell_measurement.temperature_su is Recorded

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  7. _diffrn_radiation_wavelength.value_su is Assigned

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  8. _refln.f_meas_su is Derived

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  9. _refln.f_squared_meas_su is Derived

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  10. _refln.intensity_meas_su is Recorded

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  11. _chemical.temperature_decomposition_su is Recorded

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  12. _chemical.temperature_sublimation_su is Recorded

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  13. _exptl_crystal.density_meas_su is Recorded

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  14. _exptl_crystal.density_meas_temp_su is Recorded

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  15. _geom_angle.value_su is Derived

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  16. _geom_bond.distance_su is Derived

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  17. _geom_contact.distance_su is Derived

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  18. _geom_hbond.angle_dha_su is derived

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  19. _geom_hbond.distance_da_su is Derived

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  20. _geom_hbond.distance_dh_su is Derived

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  21. _geom_hbond.distance_ha_su is Derived

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  22. _geom_torsion.angle_su is Derived

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  23. _atom_site.b_equiv_geom_mean_su is Derived

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  24. _atom_site.b_iso_or_equiv_su is Derived

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  25. _atom_site.occupancy_su is Derived

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  26. _atom_site.u_equiv_geom_mean_su is Derived

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  27. _atom_site.u_iso_or_equiv_su is Derived

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  28. _refine_diff.density_max_su is Derived

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  29. _refine_diff.density_min_su is Derived

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  30. _refine_diff.density_rms_su is Derived

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  31. _refine_ls.abs_structure_flack_su is Derived

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  32. _refine_ls.abs_structure_rogers_su is Derived

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  33. _refine_ls.extinction_coef_su is Derived

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  34. _refine_ls.goodness_of_fit_all_su is Derived

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  35. _refine_ls.goodness_of_fit_gt_su is Derived

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  36. Add audit text

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  37. correct name of _exptl_absorpt.coefficient_mu_su

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    rowlesmr committed Jun 25, 2023
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Commits on Jun 26, 2023

  1. Revert "_refine_ls.goodness_of_fit_gt_su is Derived" 

    This reverts commit a99749c.
    @rowlesmr
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  2. Revert "_refine_ls.goodness_of_fit_all_su is Derived" 

    This reverts commit 73323dc.
    @rowlesmr
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  3. Revert "_refine_ls.extinction_coef_su is Derived" 

    This reverts commit f8ad921.
    @rowlesmr
    rowlesmr committed Jun 26, 2023
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  4. Revert "_refine_ls.abs_structure_rogers_su is Derived" 

    This reverts commit 60d4ea9.
    @rowlesmr
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  5. Revert "_refine_ls.abs_structure_flack_su is Derived" 

    This reverts commit bc81796.
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  6. Revert "_refine_diff.density_rms_su is Derived" 

    This reverts commit 287c119.
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  7. Revert "_refine_diff.density_min_su is Derived" 

    This reverts commit f264e54.
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  8. Revert "_refine_diff.density_max_su is Derived" 

    This reverts commit c31da35.
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  9. Revert "_atom_site.u_iso_or_equiv_su is Derived" 

    This reverts commit 585faf7.
    @rowlesmr
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  10. Revert "_atom_site.u_equiv_geom_mean_su is Derived" 

    This reverts commit 7d49c32.
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  11. Revert "_atom_site.occupancy_su is Derived" 

    This reverts commit c738810.
    @rowlesmr
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  12. Revert "_atom_site.b_iso_or_equiv_su is Derived" 

    This reverts commit bf4a5e3.
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  13. Revert "_atom_site.b_equiv_geom_mean_su is Derived" 

    This reverts commit 848adbe.
    @rowlesmr
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  14. Revert "_geom_torsion.angle_su is Derived" 

    This reverts commit 77c649a.
    @rowlesmr
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  15. Revert "_geom_hbond.distance_ha_su is Derived" 

    This reverts commit 7e6ccb9.
    @rowlesmr
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  16. Revert "_geom_hbond.distance_dh_su is Derived" 

    This reverts commit 04e5956.
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  17. Revert "_geom_hbond.distance_da_su is Derived" 

    This reverts commit 2f64ecd.
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  18. Revert "_geom_hbond.angle_dha_su is derived" 

    This reverts commit 2dde104.
    @rowlesmr
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  19. Revert "_geom_contact.distance_su is Derived" 

    This reverts commit 5bdefa7.
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  20. Revert "_geom_bond.distance_su is Derived" 

    This reverts commit f401f0e.
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  21. Revert "_geom_angle.value_su is Derived" 

    This reverts commit 2a9b9bb.
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  22. Revert "_exptl_crystal.density_meas_temp_su is Recorded" 

    This reverts commit 2fc1852.
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  23. Revert "_exptl_crystal.density_meas_su is Recorded" 

    This reverts commit 7eb0798.
    @rowlesmr
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  24. Revert "_chemical.temperature_sublimation_su is Recorded" 

    This reverts commit b0c8849.
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  25. Revert "_chemical.temperature_decomposition_su is Recorded" 

    This reverts commit 6f33050.
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  26. Revert "_refln.intensity_meas_su is Recorded" 

    This reverts commit c158956.
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  27. Revert "_refln.f_squared_meas_su is Derived" 

    This reverts commit a3c6b56.
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  28. Revert "_refln.f_meas_su is Derived" 

    This reverts commit dd5b815.
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  29. Revert "_diffrn_radiation_wavelength.value_su is Assigned" 

    This reverts commit 62b241f.
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  30. Revert "_cell_measurement.temperature_su is Recorded" 

    This reverts commit f09af66.
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  31. Revert "change source _cell_measurement.pressure_su to Recorded to ma… 

    …tch _cell_measurement.pressure"

This reverts commit ab7907f.
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  32. Revert "_cell.volume_su to Derived to match _cell.volume" 

    This reverts commit a734fc1.
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  33. reverting previous changes

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  34. Revert "Changed source of _diffrn.ambient_temperature_su to match _di… 

    …ffrn.ambient_temperature"

This reverts commit 3d328c0.
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Commits on Jun 27, 2023

  1. Update changelog message.

    @vaitkus
    vaitkus committed Jun 27, 2023
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