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Improve DICTIONARY_AUDIT summaries before release. (#361)
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* Improve summaries in preparation for release.

As the git repository stores the details of all changes, only the most significant changes need to be recorded in the dictionary audit area. The significant changes are generally new categories and data names, or deprecation of old data names. Corrections or changes to types and units have generally been covered by generic statements.

* More general DDL version 4 change note.

The original said the change was to version 4.0.1. The current conformance is version 4.1.0. Rather than note every change of DDL version, the step to version 4 is the most significant.

* Create a detailed changelog for developer reference.

As the released dictionaries contain only a summary of the most important changes, a detailed changelog has been added to preserve the more detailed change lists that build up during the development of a new version.
---------

Co-authored-by: Antanas Vaitkus <antanas.vaitkus90@gmail.com>
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jamesrhester and vaitkus authored Apr 12, 2023
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180 changes: 180 additions & 0 deletions Detailed_changelog.cif
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#\#CIF_2.0
# This file contains the full changelogs from the DICTIONARY_AUDIT category loop
# at the end of the cif_core.dic file. Released cif_core.dic files include
# a summarised form of these changes. This file is intended purely for developer
# information and is not guaranteed to be parseable.
data_changelog

loop_
_dictionary_audit.version
_dictionary_audit.date
_dictionary_audit.revision

3.0.14 2021-06-29
;
Added opaque author identifiers to audit_author and publ_author as well
as relevant linking identifiers to audit_contact_author and
publ_contact_author. Added diffrn_measurement.specimen_attachment_type.

Added the 'none' measurement units to the definitions of multiple
data items.

Added methods for determining the measurement units to the definitions
of the _refine_diff.density_min_su, _refine_diff.density_max_su and
_refine_diff.density_rms_su data items.

Corrected a few typos in several save frame definitions.

Corrected the definitions of the ATOM_SITES_CARTN_TRANSFORM category
and the _atom_sites_fract_transform.matrix data item.

Changed the DDL conformance version number from 3.0.14 to 4.0.1.

Removed all instances of the _category.key_id attribute since it is no
longer defined in the DDLm reference dictionary.
;
3.1.0 2021-12-01
;
Replaced _model_site.adp_eigen_system with _model_site.adp_eigenvectors
and _model_site.adp_eigenvalues.

Added additional enumeration values to the _journal_index.type data item
definition.

Added measurement units to the definitions of multiple data items.

Removed the _type.dimension attribute from the definition of
the _refln.form_factor_table data item since it is not applicable
to the "Table" content type.

Changed the imported save frame in the definitions of
the _atom_sites_cartn_transform.vec_* data items from
'Cartn_matrix' to 'Cartn_vector'.

Changed the imported save frame in the definitions of
the _atom_sites_fract_transform.vec_* data items from
'fract_matrix' to 'fract_vector'.

Changed the units of measurement in the definition of
the _atom_sites_fract_transform.matrix data item from
'none' to 'reciprocal_angstroms'.

Changed the units of measurement in the definition of
the _diffrn_radiation_wavelength.value_su data item from
'none' to 'angstroms'.

Updated the description of the _diffrn_source.make and
_exptl_absorpt.correction_t_min data items.

Unified the spelling of certain words.

Added an enumeration range to the definition of
the _space_group_Wyckoff.multiplicity data item.

Fixed text description of _atom_site.U,B_iso_or_equiv.

Added multiple standard uncertainty (SU) data items.

Restricted the _atom_site.Wyckoff_symbol data item values
to a set of case-sensitive enumeration values.

Updated the capitalisation of multiple data items.

Updated the AUDIT_SUPPORT category example case.

Fixed the _exptl_crystal.colour data item example case.

Changed the content type of the _space_group.name_H-M_ref
data item from 'Code' to 'Text' and updated the description
to better reflect the formatting of the given enumeration values.

Changed legacy case-sensitive data names to 'Word' type for conformance
with DDL1.

Changed _gt/_lt data names to 'Number' type in accordance with DDL1
behaviour. Removed associated SU data names.

Homogenised the definitions of _citation.year, _journal.year,
_citation.journal_issue, and _journal.issue data items.

Added an upper enumeration limit of 192 to the definition of
the _space_group_symop.id data item.

Changed the content type of the _journal.paper_doi data item from
'Code' to 'Text' and added an example case.
;
3.2.0 2023-04-04
;
Added data names to allow multi-data-block expression of data sets.

Deprecated and replaced _diffrn_radiation.type and
_diffrn_radiation.xray_symbol.

Added _diffrn_refln.intensity* data items.

Added the _exptl_absorpt.special_details data item.

Added categories and data names to allow for the elemental composition
of specimens to be recorded.

Changed the content type of the _diffrn_reflns.limit_min and
_diffrn_reflns.limit_max data items from Real to Integer.

Updated _audit_author.name, _audit_contact_author.name,
_citation_author.name, and _publ_author.name to specify how authors with
single names should be handled.

Renamed DIFFRN_STANDARD to DIFFRN_STANDARDS, as well as all data names,
to retain consistency with the DDL1 dictionary.

Fixed dREL names of _audit_support.funding_organization and
_audit_support.funding_organization_DOI.

Corrected the dREL methods responsible for the assignment of units of
measurement to the _refine_diff.density_min, _refine_diff.density_min_su,
_refine_diff.density_max, _refine_diff.density_max_su,
_refine_diff.density_rms and _refine_diff.density_rms_su data items.

Explicitly added _diffrn_source.details to the list items that replaced
_diffrn_source.description.

Added a disclaimer about the use of the _atom_site_symmetry_multiplicity
data name.

Changed the _exptl_crystal.colour data item from a list to a text string
to restore compatibility with the DDL1 version of the dictionary.

Updated the descriptions of the _atom_site.disorder_assembly and
_atom_site.disorder_group data items to also apply to compositional
disorder.

Added the _citation.URL and _journal.paper_URL data items.

Changed the content type of multiple id data items.

Updated URL of the Open Funder Registry repository.

Updated the references in definitions of the _chemical.enantioexcess_bulk
and _chemical.enantioexcess_crystal data items.

Changed the scheme part in multiple URLs from 'http' to 'https'.

Added the _journal.paper_number and _journal.paper_pages data items.

Added the 'Other' state to the enumeration set of the
_database_related.relation data item. Added a usage example to
the DATABASE_RELATED category.

Added several examples to the ATOM_SITE category.

Updated several definitions with enumeration values to be case-sensitive.

Removed the _citation_author.key and _citation_editor.id data items.

Reparented CELL to DIFFRN category and added key data names to allow
multiple cells for different diffraction conditions. Deprecated
_cell_measurement.temperature,pressure data names.

Changed the purpose of the _diffrn_radiation_wavelength.id data item
from 'Encode' to 'Key'.
;
131 changes: 10 additions & 121 deletions cif_core.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -27088,26 +27088,18 @@ save_
;
3.0.14 2021-06-29
;
Added opaque author identifiers to audit_author and publ_author as well
as relevant linking identifiers to audit_contact_author and
publ_contact_author. Added diffrn_measurement.specimen_attachment_type.
Added opaque author identifiers to AUDIT_AUTHOR and PUBL_AUTHOR as well
as relevant linking identifiers to AUDIT_CONTACT_AUTHOR and
PUBL_CONTACT_AUTHOR.

Added the 'none' measurement units to the definitions of multiple
data items.

Added methods for determining the measurement units to the definitions
of the _refine_diff.density_min_su, _refine_diff.density_max_su and
_refine_diff.density_rms_su data items.

Corrected a few typos in several save frame definitions.
Added _diffrn_measurement.specimen_attachment_type.

Corrected the definitions of the ATOM_SITES_CARTN_TRANSFORM category
and the _atom_sites_fract_transform.matrix data item.

Changed the DDL conformance version number from 3.0.14 to 4.0.1.
Changed to DDL version 4.

Removed all instances of the _category.key_id attribute since it is no
longer defined in the DDLm reference dictionary.

Miscellaneous corrections to dREL and fixing typos.
;
3.1.0 2021-12-01
;
Expand All @@ -27117,67 +27109,9 @@ save_
Added additional enumeration values to the _journal_index.type data item
definition.

Added measurement units to the definitions of multiple data items.

Removed the _type.dimension attribute from the definition of
the _refln.form_factor_table data item since it is not applicable
to the "Table" content type.

Changed the imported save frame in the definitions of
the _atom_sites_cartn_transform.vec_* data items from
'Cartn_matrix' to 'Cartn_vector'.

Changed the imported save frame in the definitions of
the _atom_sites_fract_transform.vec_* data items from
'fract_matrix' to 'fract_vector'.

Changed the units of measurement in the definition of
the _atom_sites_fract_transform.matrix data item from
'none' to 'reciprocal_angstroms'.

Changed the units of measurement in the definition of
the _diffrn_radiation_wavelength.value_su data item from
'none' to 'angstroms'.

Updated the description of the _diffrn_source.make and
_exptl_absorpt.correction_t_min data items.

Unified the spelling of certain words.

Added an enumeration range to the definition of
the _space_group_Wyckoff.multiplicity data item.

Fixed text description of _atom_site.U,B_iso_or_equiv.

Added multiple standard uncertainty (SU) data items.

Restricted the _atom_site.Wyckoff_symbol data item values
to a set of case-sensitive enumeration values.

Updated the capitalisation of multiple data items.

Updated the AUDIT_SUPPORT category example case.

Fixed the _exptl_crystal.colour data item example case.

Changed the content type of the _space_group.name_H-M_ref
data item from 'Code' to 'Text' and updated the description
to better reflect the formatting of the given enumeration values.
Numerous corrections to measurement units.

Changed legacy case-sensitive data names to 'Word' type for conformance
with DDL1.

Changed _gt/_lt data names to 'Number' type in accordance with DDL1
behaviour. Removed associated SU data names.

Homogenised the definitions of _citation.year, _journal.year,
_citation.journal_issue, and _journal.issue data items.

Added an upper enumeration limit of 192 to the definition of
the _space_group_symop.id data item.

Changed the content type of the _journal.paper_doi data item from
'Code' to 'Text' and added an example case.
Numerous improvements to types and harmonisation of spelling.
;
3.2.0 2023-04-04
;
Expand All @@ -27193,60 +27127,15 @@ save_
Added categories and data names to allow for the elemental composition
of specimens to be recorded.

Changed the content type of the _diffrn_reflns.limit_min and
_diffrn_reflns.limit_max data items from Real to Integer.

Updated _audit_author.name, _audit_contact_author.name,
_citation_author.name, and _publ_author.name to specify how authors with
single names should be handled.

Renamed DIFFRN_STANDARD to DIFFRN_STANDARDS, as well as all data names,
to retain consistency with the DDL1 dictionary.

Fixed dREL names of _audit_support.funding_organization and
_audit_support.funding_organization_DOI.

Corrected the dREL methods responsible for the assignment of units of
measurement to the _refine_diff.density_min, _refine_diff.density_min_su,
_refine_diff.density_max, _refine_diff.density_max_su,
_refine_diff.density_rms and _refine_diff.density_rms_su data items.
Corrections and additions for conformance with DDL1.

Explicitly added _diffrn_source.details to the list items that replaced
_diffrn_source.description.

Added a disclaimer about the use of the _atom_site_symmetry_multiplicity
data name.

Changed the _exptl_crystal.colour data item from a list to a text string
to restore compatibility with the DDL1 version of the dictionary.

Updated the descriptions of the _atom_site.disorder_assembly and
_atom_site.disorder_group data items to also apply to compositional
disorder.

Added the _citation.URL and _journal.paper_URL data items.

Changed the content type of multiple id data items.

Updated URL of the Open Funder Registry repository.

Updated the references in definitions of the _chemical.enantioexcess_bulk
and _chemical.enantioexcess_crystal data items.

Changed the scheme part in multiple URLs from 'http' to 'https'.

Added the _journal.paper_number and _journal.paper_pages data items.

Added the 'Other' state to the enumeration set of the
_database_related.relation data item. Added a usage example to
the DATABASE_RELATED category.

Added several examples to the ATOM_SITE category.

Updated several definitions with enumeration values to be case-sensitive.

Removed the _citation_author.key and _citation_editor.id data items.

Reparented CELL to DIFFRN category and added key data names to allow
multiple cells for different diffraction conditions. Deprecated
_cell_measurement.temperature,pressure data names.
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