Merge pull request COMCIFS#250 from rowlesmr/new-phase-dataitems

Author: rowlesmr

cif_pow.dic

@@ -10101,6 +10101,86 @@ save_PD_PHASE
 
 save_
 
+save_pd_phase.atten_coef_mu_calc
+
+    _definition.id                '_pd_phase.atten_coef_mu_calc'
+    _definition.update            2025-07-15
+    _description.text
+;
+    The calculated linear attenuation coefficient, μ, in units of inverse
+    millimetres, also known as the linear absorption coefficient. The value
+    is obtained from the atomic content of the phase, the crystallographic
+    density, and the radiation wavelength.
+;
+    _name.category_id             pd_phase
+    _name.object_id               atten_coef_mu_calc
+    _type.purpose                 Measurand
+    _type.source                  Derived
+    _type.container               Single
+    _type.contents                Real
+    _enumeration.range            0.0:
+    _units.code                   reciprocal_millimetres
+
+save_
+
+save_pd_phase.atten_coef_mu_calc_su
+
+    _definition.id                '_pd_phase.atten_coef_mu_calc_su'
+    _definition.update            2025-07-15
+    _description.text
+;
+    Standard uncertainty of _pd_phase.atten_coef_mu_calc.
+;
+    _name.category_id             pd_phase
+    _name.object_id               atten_coef_mu_calc_su
+    _name.linked_item_id          '_pd_phase.atten_coef_mu_calc'
+    _units.code                   reciprocal_millimetres
+
+    _import.get                   [{'file':templ_attr.cif  'save':general_su}]
+
+save_
+
+save_pd_phase.density_diffrn
+
+    _definition.id                '_pd_phase.density_diffrn'
+    _definition.update            2025-07-15
+    _description.text
+;
+    Crystallographic density calculated from unit cell and atomic content.
+;
+    _name.category_id             pd_phase
+    _name.object_id               density_diffrn
+    _type.purpose                 Measurand
+    _type.source                  Derived
+    _type.container               Single
+    _type.contents                Real
+    _enumeration.range            0.0:
+    _units.code                   megagrams_per_metre_cubed
+    _method.purpose               Evaluation
+    _method.expression
+;
+    _pd_phase.density_diffrn = 1.6605 * _cell.atomic_mass / _cell.volume
+;
+
+save_
+
+save_pd_phase.density_diffrn_su
+
+    _definition.id                '_pd_phase.density_diffrn_su'
+    _definition.update            2025-07-15
+    _description.text
+;
+    Standard uncertainty of _pd_phase.density_diffrn.
+;
+    _name.category_id             pd_phase
+    _name.object_id               density_diffrn_su
+    _name.linked_item_id          '_pd_phase.density_diffrn'
+    _units.code                   megagrams_per_metre_cubed
+
+    _import.get                   [{'file':templ_attr.cif  'save':general_su}]
+
+save_
+
 save_pd_phase.id
 
     _definition.id                '_pd_phase.id'
@@ -10125,6 +10205,45 @@ save_pd_phase.id
 
 save_
 
+save_pd_phase.mass_atten_coef_mu_calc
+
+    _definition.id                '_pd_phase.mass_atten_coef_mu_calc'
+    _definition.update            2025-07-15
+    _description.text
+;
+    The calculated mass attenuation coefficient, μ^*^, in units of square
+    millimetres per gram, also known as the mass absorption coefficient. The
+    calculated μ^*^ will be obtained from the atomic content the phase and
+    the radiation wavelength.
+;
+    _name.category_id             pd_phase
+    _name.object_id               mass_atten_coef_mu_calc
+    _type.purpose                 Measurand
+    _type.source                  Derived
+    _type.container               Single
+    _type.contents                Real
+    _enumeration.range            0.0:
+    _units.code                   millimetres_squared_per_gram
+
+save_
+
+save_pd_phase.mass_atten_coef_mu_calc_su
+
+    _definition.id                '_pd_phase.mass_atten_coef_mu_calc_su'
+    _definition.update            2022-10-27
+    _description.text
+;
+    Standard uncertainty of _pd_phase.mass_atten_coef_mu_calc.
+;
+    _name.category_id             pd_phase
+    _name.object_id               mass_atten_coef_mu_calc_su
+    _name.linked_item_id          '_pd_phase.mass_atten_coef_mu_calc'
+    _units.code                   millimetres_squared_per_gram
+
+    _import.get                   [{'file':templ_attr.cif  'save':general_su}]
+
+save_
+
 save_pd_phase.name
 
     _definition.id                '_pd_phase.name'
@@ -14537,6 +14656,9 @@ save_
 
        Update replacements of _pd_calib_std.detector_id.
 
+       Added _pd_phase.density_diffrn, _pd_phase.atten_coef_mu_calc, and
+       _pd_phase.mass_atten_coef_mu_calc.
+
        Moved _pd_pref_orient_spherical_harmonics.texture_index to
        _pd_pref_orient.spherical_harmonics_texture_index as it isn't
        required to loop. Consolidated _pd_pref_orient_march_dollase.geom