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Macromolecular dictionary (mmCIF) version 2.0.09

Revision history

========================================================================
Version 0.1.1 (1993-02-11)
------------------------------------------------------------------------

   Highlighted all notes with # %%%%% surrounds.

========================================================================
Version 0.1.2 (1993-02-11)
------------------------------------------------------------------------

   Started moving examples to *_appendix data items.

========================================================================
Version 0.1.3 (1993-02-11)
------------------------------------------------------------------------

   Started moving core data names to the *_appendix data items

========================================================================
Version 0.1.4 (1993-02-11)
------------------------------------------------------------------------

   Added example for _symmetry_

========================================================================
Version 0.1.5 (1993-03-24)
------------------------------------------------------------------------

   Finished moving examples to *_appendix data items

========================================================================
Version 0.1.6 (1993-03-24)
------------------------------------------------------------------------

   Dealt with many issues raised by SR Hall.
   Some were merely typographical.
   Changed temp to B_iso
   Changed occ to occupancy
   Changed special_details to details.
   Changed asl to label everywhere.
   Shuffled data names in _struct_conf_ and _struct_conn_

========================================================================
Version 0.1.7 (1993-03-24)
------------------------------------------------------------------------

   Tested for Cyclops compliance - most problems are names that
   are too long.
   Changed crystal_preparation to crystal_prep
   Changed d_resolution to d_res
   Many other such changes

========================================================================
Version 0.1.8 (1993-03-25)
------------------------------------------------------------------------

   Still testing for Cyclops compliance - reveal many additional
   syntax problems
   Also verified with new tool by RG Ball - still more errors fixed
   Dealt with issue raised by PE Bourne - amongst changes
   Rewrote _database_ section completely
   Changed _audit_contact_author_  to
           _audit_contact_author_name
           _audit_contact_author_address

========================================================================
Version 0.1.9 (1993-03-26)
------------------------------------------------------------------------

   Removed _struct_topol_ section until it gets straightened out

========================================================================
Version 0.1.10 (1993-03-28)
------------------------------------------------------------------------

   Filled in examples for several data categories

========================================================================
Version 0.1.11 (1993-04-03)
------------------------------------------------------------------------

   Syntax checked using tools of Peter Murray-Rust - many problems fixed

========================================================================
Version 0.1.12 (1993-04-06)
------------------------------------------------------------------------

   More syntax problems fixed a la Peter Murray-Rust

========================================================================
Version 0.1.13 (1993-04-07)
------------------------------------------------------------------------

   Introduced _exptl_crystal_grow_ data names

========================================================================
Version 0.1.14 (1993-04-07)
------------------------------------------------------------------------

   Experiment with refers_to, category and part_of_key in
   entity_conn_atom_ and entity_conn_bond_ sections.
   Discovered horror show with nonconcurrent versions on different
   computers - not yet resolved.

========================================================================
Version 0.1.15 (1993-05-09)
------------------------------------------------------------------------

   Reconciled nonconcurrent versions
   Removed trailing blanks
   Made corrections based on email suggestions from P. Bourne

========================================================================
Version 0.1.16 (1993-05-10)
------------------------------------------------------------------------

   Made corrections based on written comments from K. Watenpaugh
   Made corrections/additions based on discussions at Rutgers

========================================================================
Version 0.1.17 (1993-05-11)
------------------------------------------------------------------------

   Changed _atom_site_label_component_? to new nomenclature
   Introduced category DDL throughout
   Introduced refers_to DDL throughout
   Introduced part_of_key DDL throughout
   Mandated that _list must be in each data definition
   Standardized 'need not be unique' statements
   Standardized example headers

========================================================================
Version 1.1.18 (1993-05-12)
------------------------------------------------------------------------

   Looped out authors and editors in citation list
   Verified with RGB tools
   Some style consistency imposed
   Fleshed out category definitions and imposed style
   Updated "sets of data item" at beginning of document
   Checked alphabetical order of data names - moved id's

========================================================================
Version 0.2.1 (1993-05-13)
------------------------------------------------------------------------

   Major rethinking of _entity_ data based following discussions
   of 1993-05-10 meeting

========================================================================
Version 0.2.2 (1993-05-18)
------------------------------------------------------------------------

   Style consistency and proof reading changes throughout
   Make page numbers general to articles and chapters in citation
   Added *_method to all phasing categories
   Looped out keywords from _struct_site_ list
   Added _atom_site_label_ definitions as per H. Berman
   Added _struct_biol_view_ and struct_site_view_ items as per P. Bourne
   Added _atom_sites_alt_ data items to formally handle alternative
   conformations
   Verified with Cyclops and RGB tools

========================================================================
Version 0.2.3 (1993-05-19)
------------------------------------------------------------------------

   Fixed based on problems unearthed by Peter Murray-Rust and Brian McMahon

========================================================================
Version 0.2.4 (1993-05-20)
------------------------------------------------------------------------

   DDL adjustment from down under ):-(>

========================================================================
Version 0.2.5 (1993-05-20)
------------------------------------------------------------------------

   A general merging of updates from PMR, BMcM and SRH
   Fixed typographical and stylistic problems a la BMcM

========================================================================
Version 0.2.6 (1993-06-02)
------------------------------------------------------------------------

   Fixed _atom_site_ example (_entity_poly_seq_num)
   Removed _list_link_parent from _entity_mon_atom_atom_id a
   _entity_nonp_atom_atom_id
   Added real APS coordinates to _atom_site_ example
   Rewrote _atom_sites_footnote_ example

========================================================================
Version 0.2.7 (1993-08-01)
------------------------------------------------------------------------

   Redesigned phasing_MIR definitions

========================================================================
Version 0.2.8 (1993-08-03)
------------------------------------------------------------------------

   More work on phasing_MIR
   Created phasing_MIR_der and phasing_MIR_der_shell categories

========================================================================
Version 0.3.1 (1993-08-08)
------------------------------------------------------------------------

   Began implementing DDL v0.7

========================================================================
Version 0.3.2 (1993-08-11)
------------------------------------------------------------------------

   Cleaning up of stray notes

========================================================================
Version 0.3.3 (1993-08-12)
------------------------------------------------------------------------

   Syntax and consistency checks - SRH
   Added _type of null for appendix items.

========================================================================
Version 0.3.4 (1993-09-01)
------------------------------------------------------------------------

   Added _struct_conn_ptnr1_label_alt_id and
   _struct_conn_ptnr2_label_alt_id
   Corrected definitions for _struct_conn_ptnr2_ items
   Added _struct_site_gen_label_alt_id
   Fixed Cullis reference in _phasing_MIR_der_shell_R_Cullis
   Change _database_PDB_rev_ example to _loop construction
   Added _PDB_remark category (data items _PDB_remark_num and
   _PDB_remark_text)
   Added 'obsolete' to enumeration list for _database_PDB_rev_status
   Added _database_PDB_rev_replaces data item

========================================================================
Version 0.3.5 (1993-09-08)
------------------------------------------------------------------------

   Added missing _diffrn_orient_matrix_UB_33 (in appendix)
   Added missing _phasing_MIR_der_shell_der_id to appropriate example

========================================================================
Version 0.3.6 (1993-10-10)
------------------------------------------------------------------------

   Changed *_appendix to *_[mm] throughout
   Removed 'Need example here' from _chemical_[mm]
   Removed 'Need example here' from _chemical_conn_atom_[mm]
   Removed 'Need example here' from _chemical_conn_bond_[mm]
   Moved _PDB to end of all relevant data names (except _[mm])
   Added _database_rev_record_details_PDB data name
   Changed _refine_occupancy_limit_high to _refine_occupancy_max
   Changed _refine_occupancy_limit_low to _refine_occupancy_min
   Changed _refine_B_iso_limit_high to _refine_B_iso_max
   Changed _refine_B_iso_limit_low to _refine_B_iso_min
   Changed all definitions and examples in _refine_iso_B_ category
   to _refine_B_iso_ equivalents

========================================================================
Version 0.3.7 (1993-11-16)
------------------------------------------------------------------------

   Changed form of dates in _update_history to CIF style
   Changed ? to . in examples, where appropriate
   Added _example_detail to _refine_ls_restr_type
   Expanded definition of _refine_ls_restr_type

========================================================================
Version 0.3.8 (1993-11-30)
------------------------------------------------------------------------

    Moved _audit_author_, _citation_ categories to CIF core
    Definitions and small-molecule examples removed from *_[mm]
    sections that don't extend core categories - BMcM

========================================================================
Version 0.3.9 (1993-12-02)
------------------------------------------------------------------------

   Deleted section summarizing categories  - PMDF
   Returned definitions for most *_[mm] sections - PMDF
   Added _list and  _list_level to global - PMDF
   Changed form of dates from yy-mm-dd to yyyy-mm-dd - PMDF
   Checked lists of data items in core, fixing some problems
   with missing names and alphabetization - PMDF
   Resorted some categories to correct alphabetization - PMDF
   Changed form and definitions of _database_remark_num_PDB and
   _database_remark_text_PDB - PMDF
   Added data item _database_rev_replaced_by_PDB - PMDF
   Reordered data items in _citation example - PMDF
   Added data item _exptl_crystal_density_%_sol - PMDF

========================================================================
Version 0.3.10 (1993-12-15)
------------------------------------------------------------------------

   Various changes following suggestions from BMcM
   Refined definition of _atoms_site_label_atom_id - PMDF
   Removed _atom_sites_fract_tran (moved to core) - PMDF
   Changed _diffrn_crystal_physical_device to
           _diffrn_crystal_support - PMDF
   Changed _diffrn_measure_device_part to
           _diffrn_measure_device_specific - PMDF
   Changed _diffrn_rad_detector_part to
           _diffrn_rad_detector_specific - PMDF
   Changed _diffrn_rad_source_part to
           _diffrn_rad_source_specific - PMDF
   Changed *_par1* and *_par2* to *_ptnr* in _struct_conn* - PMDF
   Fixed several occurrences of \&A instead of \%A - PMDF

========================================================================
Version 0.3.11 (1993-12-22)
------------------------------------------------------------------------

   Made a number of fixes relayed by PEB from MS AND RH
   _type of _atom_site_footnote_id (numb->char) - PMDF
   _type of _database_rev_record_rev_num_PDB (char->numb) - PMDF
   _type of _phasing_MIR_der_number_of_sites (char->numb) - PMDF
     _atom_sites_fract_tran_matrx to _matrix - PMDF
   _type of _phasing_MIR_site_details (numb->char) - PMDF
   _example of _struct_conf_type_reference - PMDF

========================================================================
Version 0.3.12 (1993-12-23)
------------------------------------------------------------------------

   Broke out examples from intro sections to loop_  _item_examples.case
   _example_detail construction - BMcM

========================================================================
Version 0.3.13 (1994-01-13)
------------------------------------------------------------------------

   Rationalization of categories between mm and core dicts - BMcM
   Deleted _diffrn_crystal_environment (same as core
           _diffrn_ambient_environment) and moved other _diffrn_crystal
           items to core - BMcM
   Fixed typos, removed hyphenation ("be kind to ciftex") - BMcM
   Some re-alphabetization - BMcM

========================================================================
Version 0.3.14 (1994-01-26)
------------------------------------------------------------------------

   Lots more re-alphabetization - PMDF
   Changed non_s to nstd throughout - PMDF
   Changed nonp to npol throughout - PMDF
   Removed all multiple spaces - PMDF
   Fixed a couple of alignment problems - PMDF

========================================================================
Version 0.4.1 (1994-02-04)
------------------------------------------------------------------------

    Major modifications of _entity_ subcategories - PMDF
    Added angles, planes, torsion angles and chiral centers to
    _entity_mon_ and _entity_npol_
    Added many missing definitions
    Added many missing examples

========================================================================
Version 0.4.2 (1994-02-25)
------------------------------------------------------------------------

   Corrected spelling errors found by BMcM - PMDF

========================================================================
Version 0.4.3 (1994-03-28)
------------------------------------------------------------------------

   Various changes following suggestions by IDB - PMDF
   Changed _entity_mon_angle_value to
           _entity_mon_angle_value_angle in example
   Changed _entity_npol_bond_value to
           _entity_npol_bond_value_dist
   Changed nonp to npol in _entity_npol_tor_value category
   Reworded angle _enumeration_details in _refine_ls_restr_type
   Reworded definitions in _struct_asym_[mm] and _struct_biol_[mm]
   Reworded definitions of _struct_conn_symmetry_*
                           _struct_site_gen_symmetry
                           _struct_biol_gen_symmetry
   Split _struct_conn_symmetry_* into
         _struct_conn_ptnr1_symmetry and
         _struct_conn_ptnr2_symmetry
   Split _struct_conn_role_* into
         _struct_conn_ptnr1_role and
         _struct_conn_ptnr2_role
   Removed _list_link_child from _struct_conn_conn_type_id
   Added _list_link_child to _struct_conn_type_id

========================================================================
Version 0.5.1 (1994-10-10)
------------------------------------------------------------------------

   Implementation of Treaty of Brussels - PMDF
   Merged CIF core dated 1994-03-01 (from BMcM) with mm dictionary
   dated 1994-05-20.

   The history records for the core dictionary are included here
   to identify the version of the core that was merged:

    _dictionary_name            cifdic.c94
    _dictionary_version         2.0
    _dictionary_update          1994-03-01
    _dictionary_history

      1991-05-27  Created from CIF Dictionary text. SRH
      1991-05-30  Validated with CYCLOPS & CIF ms. SRH
      1991-06-03  Adjustments to some definitions. SRH
      1991-06-06  Adjustments a la B. McMahon. SRH
      1991-06-18  Additions & some redefinitions. SRH
      1991-07-04  Corrected 90:0 in *_detect_slit_. SRH
      1991-09-20  Additions & some redefinitions. SRH
      1991-09-20  Final published version. IUCr
      1991-11-12  Add _diffrn_ambient_environment. SRH
      1991-11-12  Allow 'c' for _atom_site_calc_flag. SRH
      1993-02-23  Apply global_ and 'unknown' -> '?' SRH
      1993-03-05  Changes resulting from MM dictionary. SRH
      1993-05-20  Changes arising from new DDL commands. SRH
      1993-08-05  Additional fine tuning pre-Beijing. SRH
      1993-12-22  Introductory sections added to categories. BMcM
      1993-12-22  Additional categories from mm work: _audit_author,
                  _citation, _atom_sites_fract_tran_matrix. BMcM
      1994-03-01  Add 'undef' to _refine_ls_hydrogen_treatment. BMcM
      1994-03-01  Add '_publ_section_exptl_prep' and '*_refinement'. BMcM
      1994-03-01  Add 'atom_site_aniso_ratio'. BMcM
                          --------------

   Removed all mm sections that enumeration items present in core
   but not present in mm dictionary.
   Fixed errors with missing trailing _'s in some category headers
   Also unbalanced ##'s in same place
   Removed "End of Example" statement everywhere
   Standardized syntax for missing examples
   Standardized syntax and style for category _definition data
   items. Added a bunch of ending dashed lines where they were missing.
   <Saved Brussels_airplane_1 at this point and began new file.>
   Merged [] and [mm] category explanation sections. Made HIV
   example always example 1, moved examples from core (where
   they were different from the HIV example) to higher numbers.
   <Saved Bussels_airplane_2 at this point - [] and [mm] sections
   not yet completely merged..

========================================================================
Version 0.5.2 (1994-11-09)
------------------------------------------------------------------------

   Implementation of DDL 2.0.7 in CITATION category - PMDF & JW

========================================================================
Version 0.5.3 (1994-11-13)
------------------------------------------------------------------------

   Implementation of DDL 2.0.7 dictionary wide - PMDF
   Finished merging [] and [mm] sections
   <Saved newddl_all_1 at this point>
   Changed data_ to save_ everywhere
   Changed _name to _item.name everywhere
   Added _item.mandatory_code  everywhere
   Added save_ everywhere
   Moved _description to top of _save frame everywhere
   Changed _example to _item_examples.case everywhere
   Changed _example_detail to _item_examples.detail everywhere
   Changed _description to _item.description.description
           everywhere
   Removed _list yes everywhere
   Removed _list_reference everywhere
   Changed _enumeration_range to enumeration_limit.minimum and
           enumeration_limit.maximum everywhere
   <saved newddl_all_2 at this point>

========================================================================
Version 0.5.4 (1994-11-14)
------------------------------------------------------------------------

   Implementation of DDL 2.0.7 dictionary wide - PMDF
   Changed _enumeration to _enumeration.code
   Changed _enumeration_detail to _enumeration.code_detail
   Changed _enumeration_default to _enumeration_default.code
   Put .'s in item names (incomplete)
   Moved _PDB back to appropriate place in item names in the
    _database_remark_PDB_ and _database_rev_PDB_ and
    _database_rev_record_PDB_ categories
   Changed database_rev_PDB to database_PDB_rev
   Changed database_remark_PDB to database_PDB_remark
   Changed database_rev_record_PDB to database_PDB_rev_record
   Changed category items from item to category
   Began getting rid of *_whatever construction in category
       and item descriptions
   <saved newddl_all_3 at this point>

========================================================================
Version 0.5.5 (1994-11-15)
------------------------------------------------------------------------

   Implementation of DDL 2.0.7 dictionary wide - PMDF
   Finished putting .'s in itme names
   Changed _diffrn_measure_ to _diffrn_measurement.
   Changed _diffrn_rad_ to _diffrn_radiation.
   <saved newddl_all_4 at this point>
   Implemented category and ID pointers for entity category.
   Found all sorts of errors while doing this, and attempted
   to fix them consistently. Did not remove child data
   Items, even though they don't have to be specified - they
   should help keep all of this straight during the transition.
   Some silly reformatting to ensure that data values always
   have the first alphabetic character in column 33.
   More silly reformatting to put each example in an example
   loop on a separate line.
   <saved newddl_all_4 at this point and sent copy to JW>

========================================================================
Version 0.6.1 (1994-11-21)
------------------------------------------------------------------------

  Changes (JDW):
  +  Converted dictionary and dictionary_history categories.
     Incorporated core dictionary history list into the new
     history list in the revision 0.5.1 where the dictionary
     merger is firsted discussed.

========================================================================
Version 0.6.2 (1994-11-28)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Made loop_ _item.name data items into separate data items
       This involved rewriting the definitions of most of them.
       In doing so I continued to eliminate the a.b_* construction.
     Added unit type of degrees.
     Added unit type of minutes.
     Added unit type of electrons.

========================================================================
Version 0.6.3 (1994-11-30)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Finished conversion of units data items
       Added a number of unit types to the table
       Conversation table still need to be fleshed out
     Removed _list_mandatory and changed _item_mandatory.code to yes for
       those data items

========================================================================
Version 0.6.4 (1994-12-01)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Began conversion of _list_link_parent items to appropriate new DDL
       relationships

========================================================================
Version 0.6.5 (1994-12-02)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Began implementation of new scheme for relationships in the entity
       category
       All entities will be treated as polymers - non-polymers will have
         a number of monomers of 1
       All data items in ENTITY_NPOL categories are eliminated
       All data items in ENTITY_POLY category are moved to ENTITY

========================================================================
Version 0.6.6 (1994-12-06)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Finished conversion of _list_link_parent items to appropriate new DDL
       relationships
     Filled out category_key.id items in each category
       Had to add diffrn_refln.id item, as cannot use h k l in that category
         (perfectly valid to measure same reflection more than once).
       Used _diffrn_standard_refln.code in that category - this may cause a
         problem with old files, as example file did not give this data item
       Moved _entity_poly items back to _entity category
       Moved _entity_poly.formula_weight to entity.formula_weight
       Used _exptl_crystal.id in that category - this may cause a
         problem with old files, as example file did not give this data item
       Added _exptl_crystal_grow.crystal_id in that category
       Added _symmetry_equiv.id in that category - this may cause a
         problem with old files, as this is a new data item

========================================================================
Version 0.6.7 (1994-12-07)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Created DATABASE_NEW category to solve logical problems with old DATABASE
       category. Need to think some more about how old data items are handled.
     Added aliases for remaining c91 data items
     Changed geom_angle to geom_angle.value (aliased to original name)
     Changed geom_torsion to geom_torsion.value (aliased to original name)
     Returned ATOM_SITE items taken out during ATOM_SITE_MM transition

========================================================================
Version 0.6.8 (1994-12-08)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Created ATOM_SITE_ANISOTROP category to provide for ability to have
       anisotropic data is a separate loop, if desired.
     Checked and fixed a bunch of style things
     Added item_units.code of degrees in data items with degrees in the
       description but not in the ddl
     Added item_units.code of kelvin in data items with kelvin in the
       description but not in the ddl (and added 'in degrees kelvin' to the
       description of those with item_units.code of kelvin but no corresponding
       phrase in the description)
     Added item_units.code of microseconds to _diffrn_radiation.detector_dtime
       (added to units list at same time)
     Added 'in minutes' to description of _diffrn_refln.elapsed_time
     Added 'in kilopascals' to to the description of those with item_units.code
       of kilopascals but no corresponding phrase in the description
     Added BLOCK category
       Added appropriate pointers (in category key, and with a data item
         pointing to _data_block.id) in all categories that needed them

========================================================================
Version 0.6.9 (1994-12-09)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Added _esd data items where needed
     Rationalized descriptions for all of the coordinate data items

========================================================================
Version 0.6.10 (1994-12-13)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Established check-list for unfinished tasks and began dealing with them
     Added enumeration limits of 0 and 1 and enumeration default of 1.0 to
       occupancy data items
       Left heavy-atom maximum with an enumeration of ?
     Added enumeration default of 1_555 to all _symmetry data items where it was
       missing
     Changed 'connect type' to 'interaction' in _struct_conn_type data items.
     Filled out sub_category ddl items for cartesian coordinates, fractional
       coordinates, cartesian coordinates esds, and Miller indices.

========================================================================
Version 0.6.11 (1994-12-14)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Fixed R-Kraut reference
     Changed _reflns_shell.possible_&_all to _reflns_shell.percent_possible_all
     Changed _reflns_shell.possible_&_obs to _reflns_shell.percent_possible_obs
     Changed _exptl_crystal.density_%_sol to _exptl_crystal.density_percent_sol
       Included full formula for this calculation in description
     Changed _refine_ls_restr.model _refine_ls_restr.dev_ideal
     Changed _refine_ls_restr.target _refine_ls_restr.dev_ideal_target
     Improved wording of all definitions in REFINE_LS_RESTR
     Explained sums in _reflns_shell.Rmerge_I_obs and related data items

========================================================================
Version 0.6.12 (1994-12-15)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Changed _enumeration_default.code to _item_default.value
     Changed _enumeration_default.value to _item_default.value
     Changed _enumeration.code to _item_enumeration.value
     Changed _enumeration.detail to _item_enumeration.detail
     Changed _enumeration.case to _item_enumeration.value
     Changed _enumeration_limit.maximum to _item_range.maximum
     Changed _enumeration_limit.minimum to _item_range.minimum
     Checked that matrix were properly labeled as either rw_rowwise or just
       plan rowwise.
     Reworded matrix descriptions for consistency.
     Got rid of the last of the a.b_* constructions in descriptions
     Added cell_length, cell_length_esd, cell_angle and cell_angle_esd
       subcategories
     Changed special_details to details for core items - original names retained
       in aliases
     Added atom_site.id
     Added mm_atom_site_label subcategory
     Commented out _atom_site.label_component until it can be dealt with
       properly
     Changed 'SIF' to 'data block' in a number of descriptions.

========================================================================
Version 0.6.13 (1994-12-16)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Added data item _refln.R_free_status
     Added data item _reflns.R_free_details
     Changed _refine_ls_shell.reflns to refine_ls_shell.number_obs
     Added _refine_ls_shell.number_R_free
     Added _refine_ls_shell.number_all
     Added _refine_ls_shell.R_factor_R_free
     Added _refine_ls_shell.wR_factor_R_free
     Tidied up the count and R-factor descriptions in REFINE_LS_SHELL
     Added appropriate item_related names to the R-factors in REFINE_LS_SHELL
     Changed 'count' to 'number' in several data names
     Changed _reflns.number_total to _reflns.number_all
     Changed _reflns.number_observed to _reflns.number.obs
     Added _refine.ls_R_factor_R_free
     Added _refine.ls_wR_factor_R_free
     Edited descriptions of the other R-factor data items in the REFINE
       category to conform to the style in REFINE_LS_SHELL
     Re-alphabetized the things I changed yesterday from special_details to
       details - I had forgotten to do that yesterday

========================================================================
Version 0.6.14 (1994-12-19)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Changed refine.ls_number_reflns to refine.ls_number_reflns_obs
     Added refine.ls_number_reflns_all
     Added refine.ls_number_reflns_R_free
     Changed _refln.observed_status to refln.status
       Expanded enumeration list to include resolution limits and R-free flag
       Rewrote definition
       Eliminated refln.R_free_status
     Changed _refine_ls_shell.number_all to _refine_ls_shell.number_reflns_all
     Changed _refine_ls_shell.number_obs to _refine_ls_shell.number_reflns_obs
     Changed _refine_ls_shell.number_R_free to
             _refine_ls_shell.number_reflns_R_free
     Added PHASING category
     Filled in and reformatted units conversion table

========================================================================
Version 0.7.1 (1994-12-19)
------------------------------------------------------------------------

  Changes (JDW):
  +  First pass through SIFLIB checking tools. Corrected syntax errors and
     missing parent references.

========================================================================
Version 0.7.2 (1994-12-20)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Merged JDW changes with version 0.6.12
       Changed _item_type.code of numb to either int or float
       Changed _item_description.description to category.description where
         appropriate
       Fixed a bunch of pure syntax errors
       Removed 'refln_scale_group' from list of category groups.
       Changed _refln_scale_group_code to _refln.scale_group_code somewhere
       Changed REFLN_SCALE_GROUP_CODE to _refln.scale_group_code somewhere
       Reformatted CATEGORY_GROUP_LIST items to match style of other
         header categories
       Ensures that all _category data items obey they rule of first
         alphabetic character is column 34 (most didn't before this check)
       Removed _item_related stuff from _atom_site.aniso_U[1][1] (at the
         rest) data items, and added wording to description that these
         items are only there for compliance via the alias (but left in
         the one _item_related thing that made the matrix element data item
         alternate exclusive to the full matrix data item
       Added language about compliance to _atom_sites.Cartn_tran_matrix
       Added language about compliance to _diffrn_orient_matrix.UB
       Added language about compliance to _diffrn_reflns.transf_matrix
       Removed matrix element data items for _atom_sites.fract_tran_matrix -
         this wasn't in c91 and so doesn't need aliasing

========================================================================
Version 0.7.3 (1994-12-22)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Fixed things turned up by JDW checking of 0.7.2
       Couple of small typos
       Added angstroms_cubed to units list and conversion tables
     Added _phasing_MIR_site.atom_type_symbol and added this reference to the
       table until _atom_type.symbol
     Added _entity_mon_atom.substruct_code
     Began adding STRUCT_MON_PROT, but this is not yet complete

========================================================================
Version 0.7.4 (1995-01-12)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Finished working on STRUCT_MON_PROT category
     Added STRUCT_MON_DETAILS category
     Added STRUCT_MON_PROT_CIS category
     Added STRUCT_NCS_ENS category
     Added STRUCT_NCS_ENS_OPER category
     Added STRUCT_NCS_DOM category
     Added STRUCT_NCS_DOM_GEN category
     Added equations to definitions of _phasing_MIR_der_shell.fom and
       _phasing_MIR_shell.fom
     Added REFINE_HIST category

========================================================================
Version 0.7.5 (1995-01-13)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Provided for sequence microheterogeneity by making _entity_poly_seq.mon_id
       part of the category key and by adding the data item
       _entity_poly_seq.hetero as a flag
     Added ENTITY_POLY_SEQ_DIF category - this meant adjusting some pointer
       in referenced data items.
     Added _entity_mon_atom.alt_atom_id.
     Added COMP_PROG category
     Removed non-c91 COMPUTING data items (phasing averaging, MAD, MIR and MR)

========================================================================
Version 0.7.6 (1995-01-17)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Added ENTITY_SRC_NAT category
     Added ENTITY_SRC_GEN category
     Added ENTITY_NAM_COM category
     Added ENTITY_NAM_SYS category
     Added _entity.src_method data item
     Moved other entity data items to new categories as appropriate

========================================================================
Version 0.7.7 (1995-01-18)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Added PHASING_MIR_REFLN category

========================================================================
Version 0.7.8 (1995-01-25)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Added _entity_mon.type, _entity_mon.number_atoms_all,
       _entity_mon.number_atoms_nh, _entity_mon.one_letter_code
     Added _entity_mon_angle.value_angle_esd, _entity_mon_angle.value_dist_esd,
       _entity_mon_bond.value_dist_esd
     Added _entity_mon_atom.type_energy, but since this is intended to be a
       pointer to a category (_atom_type_energy) that doesn't exist yet, have
       left it commented out
     Added _entity_mon_chir.volume_three, _entity_mon_chir.volume_three_esd and
       _entity_mon_chir.volume_flag
     Added _entity_mon_plane.number_atoms_all, _entity_mon_plane.number_atoms_nh
     Added _entity_mon_chir.number_atoms_all, _entity_mon_chir.number_atoms_nh
     Added _entity_mon_chir_atom.dev
     Added _entity_mon_tor_value.angle_esd, _entity_mon_tor_value.dist_esd
     Added ENTITY_LINK category
     Added ENTITY_LINK_ANGLE category
     Added ENTITY_LINK_BOND category
  Changes (HB et al.):
  +  Added STRUCT_MON_NUCL category
  Changes (PMDF):
  +  Added label links from STRUCT_MON_NUCL to rest of dictionary
     Added label links from STRUCT_MON_PROT as well (forget them initially)

========================================================================
Version 0.7.9 (1995-01-30)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Fixed syntax errors unearthed by checking of JW and PDB

========================================================================
Version 0.7.10 (1995-02-03)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Removed loop_ construction from loop_ or order one, except not for
       category examples and not for parent/child loops
     Standardized style of yes/no enumeration lists
     Made style of all enumeration lists more standard (still not happy here)
     Standardized style of examples
     Standardized style of references in definitions
     Began standardizing style of equations in definitions

========================================================================
Version 0.7.11 (1995-02-07)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Finished standardizing style of equations in definitions
     Moved ITEM_TYPE_LIST to bottom of dictionary
     Moved ITEM_UNITS_LIST to bottom of dictionary
     Moved ITEM_STRUCTURE_LIST to bottom of dictionary
     Moved DICTIONARY_HISTORY to bottom of dictionary (it will come back up
       to the top with version 1.0.0)
     Rewrote dictionary header comments to reflect this dictionary

========================================================================
Version 0.7.12 (1995-02-09)
------------------------------------------------------------------------

  Changes (JDW):
  +  Changed _atom_site.label_res_id to _atom_site.label_comp_id which is
     a child of _chem_comp.id.
  +  Changed all children items named label_res_id to label_comp_id
  +  Changed descriptions of many label_comp_id to reference correct
     parent item. (_atom_site.label_comp_id rather than comp_comp.id).
  +  Changed ENTITY_MON to CHEM_COMP and removed polymer component specific
     terminology.
  +  Changed ENTITY_LINK to CHEM_LINK and removed polymer component specific
     terminology.
  +  Added data type for yyyy-mm-dd and applied this where appropriate.
  +  Added chem_comp_group and chem_link_group to the category group list.
  +  Added '_' prefix to all data item save frame names.

========================================================================
Version 0.7.13 (1995-04-20)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Changed all matrices back to element by element representation.
  +  Reworded definitions of B and U matrices to clarify alternate exclusive
       relationship
  +  Changed 'miller' to 'Miller' in some definitions, but left it 'miller' in
       data values.
  +  Changed 'CIF' to 'data bock' where appropriate.
  +  Made changes according to notes from last Rutgers meeting. Mostly this is
       clearer wording of definitions.
       Made formal Ref: for scattering factors.
       Changed atom_site.description to atom_site.details
       Expanded definitions for the components of the atom site label.
       Added disclaimer to some records in ATOM_SITE and ATOM_SITES categories.
       Changed _atom_type.analytical_mass_% to
         _atom_type.analytical_mass_percent
       Expanded definition of AUDIT category
       Added separate esd data items to examples in CELL category
       Added real formula in definition of _cell.volume
       Moved disclaimer to the top in CHEMICAL categories
       Changed enumeration to example in _chem_comp.one_letter_code
       Changed _phasing_MIR_refln.F_sigma to _phasing_MIR_refln.F_meas_sigma
         and adjusted definition to style of other esd definitions. Added type
         condition esd to _phasing_MIR_refln.F_meas
       Changed refln.observed_status to refln.status in example
       Changed _refln.F_sigma to _refln.F_meas_sigma and adjusted definition to
         style of other esd definitions. Added type condition esd to
         _refln.F_meas

========================================================================
Version 0.7.14 (1995-05-03)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Fixed definitions of _phasing_MIR_refln.index_k and
       _phasing_MIR_refln.index_l

========================================================================
Version 0.7.15 (1995-05-18)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Added DDL linking data names that are value to the data names that are
       esds of those values
     Changed _geom_bond.distance to _geom_bond.dist and _geom_bond.distance_esd
       to _geom_bond.dist_esd
     Changed _geom_contact.distance to _geom_contact.dist and
       _geom_contact.distance_esd to _geom_contact.dist_esd
     Changed _cell_measurement.temperature to _cell_measurement.temp and
       _cell_measurement.temperature_esd to _cell_measurement.temp_esd
     Changed _diffrn.ambient_temperature to _diffrn.ambient_temp and
       _diffrn.ambient_temperature_esd to _diffrn.ambient_temp_esd

========================================================================
Version 0.7.16 (1995-05-18)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Added _item.name DDL to those data items that didn't have it
     Wrote program to check that the added names were all correct
       Fixed problems that turned up (including one missing . in
       _diffrn_radiation_detector_details

========================================================================
Version 0.7.17 (1995-05-22)
------------------------------------------------------------------------

  Changes (PMDF):
  +  Added _phasing_MIR_refln.F_meas_au and _phasing_MIR_refln.F_meas_au_sigma
       and adjusted appropriate _item.related DDL
     Added _refln.F_meas_au and _refln.F_meas_au_sigma and adjusted as above
     Added _phasing_MIR_refln.F_calc_au and adjusted as above
     Added _refln.F_calc_au and adjusted as above
     Added _refln.A_calc_au and adjusted as above
     Added _refln.B_calc_au and adjusted as above
     Added _refln.A_meas_au and adjusted as above
     Added _refln.B_meas_au and adjusted as above
     Changed _item_related.function_code from 'replace' to
        'alternate_exclusive' in database_2 data items
     Added _item_related DDL to appropriate _database data items

========================================================================
Version 0.7.18 (1995-07-20)
------------------------------------------------------------------------

  Changes (JDW):
    + Added '_struct_biol_gen.symmetry' to the key on struct_biol_gen.
    + Changed category block to entry.
    + Added     _dictionary.datablock_id
    + Replace publ_group and journal_group with category group named iucr_group
    + Added category group named pdb_group
    + Removed all the _atom_site.label references and repointed any
      references to this item to _atom_site.id.
    + Added optional atom identifiers to all of the GEOM categories.
    + Added translation vector to transformations in ATOM_SITES
    + Created subcategories for matrices and vectors
    + Moved _struct.keywords to a new category STRUCT_KEYWORDS
    + Added pointer to exptl_crystal.id as part of key in
      category EXPTL_CRYSTAL_GROW_COMP.
    + Restructured DATABASE_PDB_REMARK category
    + Changed alternate_exclusive to replaces and replacedby in
      DATABASE and DATABASE_2
    + Restructured examples in _chem_comp.one_letter_code ...
    + Added data item _chem_comp.three_letter_code
    + Made atom_site.label_alt_id and its children an optional item
    + Changed item names _atom_sites.frac_tran_* _atom_site.frac_transf_*
      and _atom_sites.Cartn_tran_* _atom_site.Cartn_transf_*
    + Changed the key of ATOM_SITE_ANISOTROP to _atom_site_anisotrop.id
    + Added all of the GEOM category atom label items to their appropriate
      parent data items.
    + 'arbitrary' added to list of item_units_list.code's
    + Fixed conflicting mandatory codes...

========================================================================
Version 0.7.19 (1995-07-23)
------------------------------------------------------------------------

  Changes (JDW & PMDF):
    + Minor corrections in sheet example and version update.
    + Removed illegal characters from data item names.
      Changed any "/" in data item names to "_over_".

========================================================================
Version 0.7.20 (1995-08-02)
------------------------------------------------------------------------

  Changes (PMDF):
    + Enforced 80 character per line limit throughout.
    + Realphabetized _geom_angle.value and _geom_angle.value_esd.
    + Realphabetized _geom_torsion.value and _geom_torsion.value_esd.
    + Removed trailing blanks.
    + Fixed a couple of problems with missing terminal '.

========================================================================
Version 0.7.21 (1995-08-08)
------------------------------------------------------------------------

  Changes (PMDF):
    + Added _citation_author.ordinal and updated examples to reflect this
        addition.
    + Changed _item.mandatory_code for _citation_author.name to 'yes'.
    + First pass at checking the dictionary for spelling - lots of little
        changes in lots of places.
    + Removed many occurrences of 'with with' in definitions.

========================================================================
Version 0.7.22 (1995-08-09)
------------------------------------------------------------------------

  Changes (PMDF):
    + Added definitions for _chem_link_angle.link_id and
        _chem_link_bond.link_id
    + Straighted out spacing inconsistencies with _item.mandatory_code
    + Another quick pass at spell checking

========================================================================
Version 0.7.23 (1995-08-10)
------------------------------------------------------------------------

  Changes (PMDF):
    + Changed _struct_sheet_gen.label_seq_id to _struct_site_gen.label_seq_id
        in _atom_site.label_seq_id tree
    + Removed duplicate entry of _phasing_MIR.entry_id in _entry.id tree
    + Removed alias in definitionof _refln.A_meas_au
    + Removed _item.category_id from
        _chem_link.type_comp_1
        _chem_link.type_comp_2
        _phasing_mad_clust.expt_id
        _phasing_mad_set.clust_id
        _phasing_mad_set.expt_id
        _phasing_mad_set.set_id
        _phasing_mad_ratio.expt_id
        _phasing_mad_ratio.clust_id
        _phasing_mad_ratio.wavelength_1
        _phasing_mad_ratio.wavelength_2
    + Removed _item_type.code from most of the above (it wasn't there in all
        of them).
    + Added _item.mandatory_code to _phasing_mir_der.der_set_id
    + Corrected _item.name for _phasing_mad_ratio.wavelength_2

========================================================================
Version 0.7.24 (1995-08-21)
------------------------------------------------------------------------

  Changes (PMDF):
    + Corrected category.id for data items in the DIFFRN_STANDARDS category
    + Corrected category.id for data items in the PHASING_MAD_EXPT category
    + Corrected category.id for selected data items in the PHASING_SET
        category
    + Corrected alias for _atom_site.thermal_displace_type
    + Introduced alias of _atom_site_aniso_label for _atom_site_anistrop.id
    + Introduced alias of _atom_site_aniso_type_symbol for
        _atom_site_anisotrop.type_symbol

========================================================================
Version 0.7.25 (1995-08-31)
------------------------------------------------------------------------

  Changes (PMDF):
    + Eliminated duplicate line in _entry_id parent/child table
    + Changed the three occurrences of _item_type.code text to char
        _atom_sites_alt.details
        _atom_sites_alt_ens.details
        _database_PDB_remark.text
    + Fixed Klyne and Prelog reference in GEOM_TORSION category description
    + Added data item _chem_comp_chir.atom_config
    + Added hyphen in non-crystallographic in definition sof
         _struct_ncs_ens.point_group
    + Changed Data Base to Database when referring to the CSD
    + Fixed four occurrances of 'the the' in definitions
    + Added _item_range.maximum and _item_range.minimum DDL items to
         _refine.ls_abs_structure_Flack and removed discussion of limits from
         the definition.
    + Changed two occurances of 'will be' to 'are' in the definition of
         _entity.type.
    + Changed ENTITY_NPOL to CHEM_COMP in definition of _entity.type.
    + Changes ATOM to HETATM for APS coordinates in Example 1 for the
          ATOM_SITE category
    + Corrected _item.category_id for _struct_mon_details.prot_cis.
    + Corrected _item.category_id for _refine_hist.details.
    + Rewrote header comments to emphasize use of the mmCIF listserver as the
      forum for the dictionary review process.

========================================================================
Version 0.7.26 (1995-09-25)
------------------------------------------------------------------------

  Changes (PMDF):
    + Put single quotes around 5HVP in those examples where they were missing.
    + Fixed registration of '5VHP' in examples.
    + Fixed typos in definition of _diffrn_measurement.device_specific.
    + Added _item.name loop and parent-child tree to _chem_comp.type
    + Fixed _item.name for _phasing_mir_der.der_set_id
    + Fixed _item.name for _phasing_mir_der.native_set_id
    + Added _phasing_mir_der_refln.set_id to _item.name loops and parent-child
        tree of _phasing_set.id
    + Fixed two misspellings of reference (refence).

========================================================================
Version 0.7.27 (1995-09-27)
------------------------------------------------------------------------

  Changes (JDW & SH):
    + Added _item_aliases.dictionary and _item_aliases.version to all
      alias items.
    + Added several missing aliases from cifdic.C94.
    + Added a few missing data type codes in chem_link_*
    + Modified all _item_range items to reflect the correction in
      DDL 2.1.1. Checked all of the boundary conditions on ranges.
    + Made corrections in virtually all of the regular expressions.
    + Added data types 'ucode' and 'uchar'. These are case insensitive
      character types for words and single line strings, respectively.
      The regular expressions for these items will match characters
      of upper and lower case but the primitive type is uchar so
      all comparisons are performed in upper case. This avoids
      problems with case, where case is really not important.
    + Reviewed all items with character data types and made the following
      changes (hopefully uniformly):
       -  Data items with single word enumerates were set to type 'ucode'.
       -  Data items with multi word enumerates were set to type 'uchar'.
       -  Any item which could potentially exceed 80 characters was
          set to type text.
       -  Items which are restricted to single words were set to type 'code'.
       -  Items which are short strings which may not span lines were
          set to type 'char'.
    + Moved aliases for anisotropic temperature factors from category
      ATOM_SITE to ATOM_SITE_ANISOTROP
    + Added category DATABASE_PDB_MATRIX to hold the SCALE and ORIGX
      matrices/vectors.
    + Modified the defintions of data types 'char1' and 'char3' to
      permit leading '+' to indicate a modification.
    + Checked dictionary with SIFLIB and returned to Paula ...

========================================================================
Version 0.7.28 (1995-10-06)
------------------------------------------------------------------------

  Changes (PMDF):
    + Removed loop from category example for DATABASE_2
    + Fixed data names in category example for STRUCT_KEYWORDS
    + Rewrote enumeration list for _struct_conf_type.id
    + Removed references to chemical_formula.appendix and replaced them with
      reference to the CHEMICAL_FORMULA category description
    + Added data items _chem_comp.formula and _chem_comp.formula_weight
    + Changed _chem_link_angle.atom_1_atom_id to _chem_link_angle.atom_id_1
    + Changed _chem_link_angle.atom_2_atom_id to _chem_link_angle.atom_id_2
    + Changed _chem_link_angle.atom_3_atom_id to _chem_link_angle.atom_id_3
    + Changed _chem_link_bond.atom_1_atom_id to _chem_link_bond.atom_id_1
    + Changed _chem_link_bond.atom_2_atom_id to _chem_link_bond.atom_id_2
    + Realphabetized to accomodation the above changes
    + Added CHEM_LINK_CHIR category
    + Added CHEM_LINK_CHIR_ATOM category
    + Added CHEM_LINK_PLANE category
    + Added CHEM_LINK_PLANE_ATOM category
    + Added CHEM_LINK_TOR category
    + Added CHEM_LINK_TOR_VALUE category
    + Added entries to parent/child table for _chem_link.id for reflect the
        addition of the new categories.
    + Added Engh and Huber/Priestle examples to CHEM_LINK_BOND and
        CHEM_LINK_ANGLE
    + Realphabetized categories in PHASING_MAD section
  Changes (JDW):
    + Added _item_type.code's for _chem_link_chir*.atom_id and
      _chem_link_tor.atom_id_*.

========================================================================
Version 0.7.29 (1995-12-11)
------------------------------------------------------------------------

  Changes (PMDF):
    + Changes to my title and Brian's in header information.
    + Enhanced description of the 'Hill system' of element ordering in
        the definition of _chem_comp.formula.
    + Added _item.mandatory_code to _phasing_mir_der.native_set_id
    + Added DATABASE_PDB_CAVEAT category.
    + Changed supercedes to superseded in DATABASE category description.
    + Changed DATABASE_NEW to DATABASE_2 in category description.
    + Changed SRUCT_SHEET_TOPOLOGY to STRUCT_SHEET_TOPOLOGY in category
        description.
    + Changed examples for STRUCT_SHEET_RANGE to contain only
        _struct_sheet_range.symmetry, not _struct_sheet_range.beg_symmetry and
        _struct_sheet_range.end_symmetry
    + Added cell.Z_PDB data item
    + Changed _atoms_sites.Cartn_tran_matrix to atom_sites.Cartn_transf_matrix
        in definition of _atom_sites.Cartn_transform_axes
    + Changed _chem_comp.nstd_class to _chem_comp.mon_nstd_class in
        definition of _chem_comp.mon_nstd_flag
    + Added data items for _chem_link_bond.value_angle and
        _chem_link_bond.value_angle_esd
    + Changed reference to _chemical_formula.appendix to CHEMICAL_FORMULA
        category description in definition of _chemical_formula.moiety
    + Changed _comp.prog.version to _comp_prog.version and
        _comp.prog.citation_id to _comp_prog.citation_id in COMP_PROG example
    + Changed reference to _computing.phasing_mir in _phasing_mir.method to
        a reference to the COMP_PROG category.
        Similarly with _computing.phasing_averaging in
        _phasing_averaging.method and _computing.phasing_mad in
        _phasing_mad.method and _computing.save_reduction in
        _reflns.data_reduction_method
    + Changed _entity.name_com.name to _entity_name_com.name in
        ENTITY_NAME_COM example
    + Changed reference to _exptl_crystal.face_ to data items in the
        EXPTL_CRYSTAL_FACE category in the definition of
        _exptl_crystal.description.
    + Changed _diffrn.attenuator_code to _diffrn_attenuator.code in
        the definition of _diffrn_refln.attenuator_code
    + Changed _exptl.crystal_preparation to _exptl_crystal.preparation in the
        definition of _exptl.details
    + Changed _geom_bond.distance to _geom_bond.dist in the definition of
        _geom_bond.dist_esd
    + Added data items for _refine.ls_d_res_high and _refine.ls_d_res_low
    + Changed _refine.d_res_high to _refine.ls_d_res_high and
        _refine.d_res_low to _refine.ls_d_res_low in the definition of
        _refln.status
    + Changed _reflns_scale_group.code to _reflns_scale.group_code in the
        definition of _refln.scale_group_code
    + Changed _struct_site_view_details to _struct_biol_view.details in the
        rotation matrix element definitions in the STRUCT_BIOL_VIEW
        category (even though I realize that this isn't really correct in
        terms of the definition of _struct_biol_view.details)
    + Changed _symmetry.equiv_pos_as_xyz to _symmetry_equiv.pos_as_xyz in
        the definition of _symmetry.space_group_name_H-M
    + Changed _struct_mon.details_RSSR to _struct_mon_details.RSSR and
        _struct_mon.details_RSR to _struct_mon_details.RSR in a number of
        definitions in the STRUCT_MON_PROT and STRUCT_MON_NUCL categories
    + Changed _reflns_shell.possible_%_obs to _reflns_shell.percent_possible_obs
        in the REFLNS_SHELL example
    + Corrected alphabetical order of data items in the REFLNS_SHELL category
    + Changed _struct_sheet.number_details to _struct_sheet.details in the
        STRUCT_SHEET examples
    + Replaced _struct_sheet_range.beg_symmetry and
        _struct_sheet_range.end_symmetry with _struct_sheet_range.symmetry
        in the STRUCT_SHEET_RANGE category and fixed example itself
    + Changed _refine.ls_number_reflns to _refine.ls_number_reflns_obs in the
        definitions of _refine.ls_restrained_S_all and
        _refine.ls_restrained_S_obs
    + Changed _refine_ls_shell.reflns to _refine_ls_shell.number_reflns_obs in
        the REFINE_LS_SHELL example
    + Removed example from DATABASE category as it was not longer valid

========================================================================
Version 0.7.30 (1996-01-29)
------------------------------------------------------------------------

  Changes (PMDF, HB, JDW):
    + Added data items for pseudorotation in STRUCT_MON_NUCL.
    + Globally changed future tense usage to present tense (eg. will be -> is)
    + Added _citation.book_publisher_city.
    + Changed _citation.journal_coden_PDB to _citation.journal_coden_CSD.
    + Added _citation.journal_coden_CAS.
    + Generalized the defintion of _atom_site.calc_flag.
    + Corrections to definitions defining beginning and ends of ranges in
      category STRUCT_SHEET_HBOND.
    + Added data items _diffrn_refln.scan_rate and
       _diffrn_refln.scan_time_backgd
    + Added HELX_LH_27_P and HELX_RH_27_P helix enumeration types.
    + Added figure of merit data item _refln.fom.

========================================================================
Version 0.7.31 (1996-02-12)
------------------------------------------------------------------------

  Changes (JDW):
    + Added data items for _database_pdb_matrix.tvect_matrix[][] and
      _database_pdb_matrix.tvect_vector[].
    + Generalized category CHEM_LINK to handle descriptions of a
      any type of linkage. Created CHEM_COMP_LINK to describe
      linkages between components, and ENTITY_LINK to describe
      linkages between entities (and within entities between
      nonsequential components). Both CHEM_COMP_LINK and ENTITY_LINK
      reference the linkage description in the CHEM_LINK_* categories.

========================================================================
Version 0.7.32 (1996-02-17)
------------------------------------------------------------------------

  Changes (JDW):
    + atom_site.entity_id renamed atom_site.label_entity_id.
    + atom_site.entity_seq_num deleted.
    + added items _atom_site.auth_asym_id, _atom_site.auth_atom_id,
      _atom_site.auth_comp_id, and _atom_site.auth_seq_id. These
      items provide placeholders for alternative nomenclature that
      may be used by the author.
    + Set the parentage for _atom_site.label_seq_id to
      _entity_poly_seq.num. All components of the atom site label
      (_atom_site.label_*) are now linked to the mmCIF hierarchical
      description of structure. The data items in _atom_site.auth_*
      may be used by authors to provide alternative identifiers
      in the atom site which conform with the  scheme that is used in
      the publication of the structure.
    + added category group mm_atom_site_auth_label
    + added auth_asym_id, auth_atom_id, auth_comp_id, and auth_seq_id
      child data items to the categories:  GEOM_ANGLE,GEOM_BOND,
      GEOM_CONTACT, STRUCT_CONF, STRUCT_CONN, STRUCT_MON_NUCL,
      STRUCT_PROT, STRUCT_PROT_CIS, STRUCT_NCS_DOM_GEN,
      STRUCT_SHEET_HBOND, STRUCT_SHEET_RANGE, and STRUCT_SITE_GEN.

========================================================================
Version 0.7.33 (1996-02-19)
------------------------------------------------------------------------

  Changes (JDW):
    + Replaced category COMP_PROG with category SOFTWARE supplied by
      P. Bourne.
    + Fine tuned some values of _item_type.code. Fixed regular expression
      for code and ucode.

========================================================================
Version 0.7.34 (1996-02-20)
------------------------------------------------------------------------

  Changes (JDW):
    + Integrated STRUCT_REF, STRUCT_REF_SEQ and STRUCT_REF_SEQ_DIF from
      PMDF.
    + Removed ENTITY_REFERENCE and ENTITY_POLY_SEQ_DIF.
    + Integrated modified categories STRUCT_NCS_DOM, STRUCT_NCS_DOM_LIM,
      STRUCT_NCS_ENS, STRUCT_NCS_ENS_GEN, and STRUCT_NCS_OPER from PMDF.
    + changed _item_type.code's 'char' and 'uchar' to 'line' and 'uline'.

========================================================================
Version 0.8.0 (1996-03-06)
------------------------------------------------------------------------

  Changes (PMDF, HB, JDW):
    + Added unit type 8pi2_angstroms_squared B anisotropic temperature factors,
      and added conversion factor for this new unit type in the
      ITEM_UNITS_CONVERSION category.
    + Changed _item_type.code for _symmetry_equiv.id to 'code'
    + Added default value 'no' to _chem_comp.mon_nstd_flag.

========================================================================
Version 0.8.01 (1996-03-12)
------------------------------------------------------------------------

  Changes (PMDF):
    + Added missing circumflex to definition of
      _exptl_crystal.density_percent_sol.
    + Fixed erroneous reference to _atom_site.entity_seq_num in definition
      of _atom_site.auth_seq_id.
    + Changed _chem_comp_link.id to _chem_link.id in definition of
     _chem_comp_link.link_id.
    + Changed _citation.journal_coden_PDB to _citation.journal_coden_CSD in
      citation category example
    + Changed _entity_link.id to _chem_link.id in definition of
      _entity_link.link_id.
    + Changed _chem_link.type_comp_1 to _chem_comp_link.type_comp_1 in
      _item_name and parent/child tables for _chem_comp.type. The same change
      was made for component 2.

========================================================================
Version 0.8.02 (1996-03-18)
------------------------------------------------------------------------

  Changes (PMDF):
    + Changed category from chem_comp to chem_comp_link for data items
      _chem_comp_link.type_comp_1 and _chem_comp_link.type_comp_1 in the
      parent/child tree for the chem_comp.type data item.
    + Added _struct_ref_seq.seq_align_beg and _struct_ref_seq.seq_aling_end
      to the mandatory code table for _entity_poly_seq.num.
    + Added _struct_ref_seq_dif.seq_num to both the parent/child and mandatory
      code tables for _entity_poly_seq.num.
    + Added data item _struct_ncs_oper.code.
    + Changed units type to 8pi2_angstroms_squares for
      _atom_site.B_iso_or_equiv and _atom_site.B_iso_or_equiv_esd.
    + Moved TVECT vector from DATABASE_PDB_MATRIX to
      a new category DATABASE_PDB_TVECT and added a identifier
      and details item to this new category. The matrix component of
      TVECT has been removed.

========================================================================
Version 0.8.03 (1996-04-03)
------------------------------------------------------------------------

  Changes (PMDF):
    + Began implementing changes to bring this dictionary into alignment
      with the current version of the CIF core dictionary. These differences
      were provided by Brian McMahon and I. David Brown. As most of these
      changes are matters of style and not substance, they will not be noted
      individually here. Anything that does involve substance will be.
    + Changed specification of the format of names to included that provision
      for a dynanastic modifier.

========================================================================
Version 0.8.04 (1996-11-04)
------------------------------------------------------------------------

  Changes (PMDF):
    + Changed format of references in data item definitions to match style of
      extended core.
    + Changed format of matrices in data item definitions to match style of
      extended core, with the addition of more rigorous definition of style
      agreed to by PMDF, JDW and HB.
    + Changed format of equivations in data item definitions to match style of
      extended core, with the addition of more rigorous definition of style
      agreed to by PMDF, JDW and HB.
    + Added aliases to data items where they were missing to establish
      correspondence with extended core.
    + Changed frac to fract in _atom_site.frac... data items.
    + Added _citation_editor_ordinal.
    + Added JOURNAL_INDEX data items, as well as _journal.language and
      _journal.paper_category.
    + Added _diffrn_measurement_specimen_support
            _diffrn_orient_refln_angle_omega
            _diffrn_orient_refln_angle_theta
    + Added PUBL_BODY category and data items.
    + Added _publ.contact_author_address
            _publ.contact_author_name
    + Added _publ.section_exptl_solution
            _publ.section_synopsis
            _publ.section_title_footnote
    + Added AUDIT_CONFORM category and data items.
    + Added GEOM_HBOND category and data items.

========================================================================
Version 0.8.05 (1996-11-11)
------------------------------------------------------------------------

  Changes (PMDF):
    + More changes to bring this dictionary into alignement with the extended
        core
    + Added _chemical_forumula.iupac
    + Added _atom_site.B_equiv_geom_mean (and its esd)
    + Added _atom_site.U_equiv_geom_mean (and its esd)
    + Added _atom_type.scat_length_neutron

========================================================================
Version 0.8.06 (1996-11-13)
------------------------------------------------------------------------

  Changes (JDW):
    + Reorganized categories in the DIFFRN group to formally support
      multiple diffraction data sets.

========================================================================
Version 0.8.07 (1996-12-18)
------------------------------------------------------------------------

  Changes (PMDF):
    + Removed single quote from value of DDL items where they were not needed
    + Cleaned up style of range minimum/maximum data value
    + Cleaned up alignment of various DDL items
    + Deleted _chem_link_bond.value_angle and _chem_link_bond.value_angle_esd

========================================================================
Version 0.8.08 (1997-01-06)
------------------------------------------------------------------------

  Changes (PMDF):
    + Added R_work data items to the various REFINE categories
    + Rewrote definitions for existing R-factor definitions to distinguish
      between R_work, R_free and conventional R
  Changes (JDW) (retrieved from earlier, misplaced version):
    + Added data item _chem_comp.mon_nstd_parent_comp_id to provide explicit
      reference between a nonstandard component and the parent component.
    + Changed _item_type.code for _chem_comp.id and all of its children
      to 'ucode'.
    + Changed char3 and char1 to uchar3 and uchar1 to be consistent with
      other case insensitive data type codes. Corrected the regular
      expressions and primitive codes for these data types.
    + Added _chem_comp_atom.partial_charge.
    + Corrected the descriptions for _chem_comp_tor.comp_id,
      _chem_comp_bond.comp_id and _chem_comp_angle.comp_id.
    + Added _chem_comp_tor_value.comp_id as a key for category
      CHEM_COMP_TOR_VALUE.
    + Added _chem_comp_plane_atom.comp_id as a key in category
      CHEM_COMP_PLANE_ATOM.
    + Miscellaneous corrections in item descriptions in CHEM_COMP_GROUP
      categories.
    + Added item _chem_comp_plane_atom.dist_esd

========================================================================
Version 0.8.09 (1997-01-07)
------------------------------------------------------------------------

  Changes (PMDF):
    + More changes to align with new core:
      Changed _citation.book_coden_ISBN to _citation.book_id_ISBN
      Changed _citation.journal_coden_ASTM to _citation.journal_id_ASTM
      Changed _citation.journal_coden_CAS  to _citation.abstract_id_ASTM
      Changed _citation.journal_coden_CSD  to _citation.journal_id_CSD
      Changed _citation.journal_coden_ISSN to _citation.journal_id_ISSN
      Changed _citation.medline_AN         to _citation.database_id_Medline
      Added _publ.requested_category
      Corrected alias for _atom_type.scat_length_neutron
      Added _journal.data_validation_number
      Changed _diffrn_detector.detector_specific to _diffrn_detector.type
      Deleted _diffrn_detector.detector_type
      Added _diffrn_radiation.probe
      Adjusted definition of _diffrn_radiation.type
      Changed _diffrn_source.source_specific to _diffrn_source.type
      Deleted old _diffrn_source.type
      Changed _diffrn_radiation_wavelength.wavelength_wt to
              _diffrn_radiation_wavelength.wt
      Added _diffrn_radiation.xray_symbol
      Aliased both versions 1.0 and 2.0 of the core for
        _diffrn_detector.detector
        _diffrn_detector.dtime
        _diffrn_source.source

========================================================================
Version 0.8.10 (1997-01-22)
------------------------------------------------------------------------

  Changes (PMDF):
    + Still more changes to align with new core:
        Added _refine.ls_R_Fsqd_factor_obs
        Added _refine.ls_R_I_factor_obs
        Added _atom_site.disorder_assembly
        Added new definition of _atom_site.disorder_group
        Many more style and wording changes
      Changes to provide compatibility with PDB Remark 3
        Added _chem_comp_chir_atom.comp_id
        Added _diffrn.ambient_temp_details
        Added _exptl_crystal_grow.temp_details
        Enlarged enumeration list of _phasing.method
        Added _reflns.Rmerge_F_all
        Added _reflns.Rmerge_F_obs
        Added _reflns.B_iso_Wilson_estimate
        Added _reflns.percent_possible_obs
        Added _refine_ls_restr.weight
        Added _refine.aniso_B data items
        Added _exptl_crystal.density_matthews
        Added _refine.ls_percent_reflns_R_free
        Added _refine_ls_shell.percent_reflns_R_free
        Added _refine.Luzzati_coordinate_error_obs
        Added _refine.Luzzati_d_res_low_obs
        Added _refine.Luzzati_sigma_a_obs
        Added _refine.Luzzati_sigma_a_obs_details
        Added _refine.Luzzati_coordinate_error_free
        Added _refine.Luzzati_d_res_low_free
        Added _refine.Luzzati_sigma_a_free
        Added _refine.Luzzati_sigma_a_free_details
        Added _refine.number_disordered_residues
        Added _refine.occupancy_sum_hydrogen
        Added _refine.occupancy_sum_non_hydrogen

========================================================================
Version 0.8.11 (1997-01-22)
------------------------------------------------------------------------

  Changes (PMDF):
    Enforced style of only one space at the end of a sentence and after a ;
    Enforced stye in the categories section
    Enforced style of Need example 1
    + More changes to provide compatibility for PDB Remark 3
        Added _refine.B_iso_mean
        Added _refine.ls_percent_reflns_obs
        Added _refine.ls_R_factor_R_free_error
        Added _refine.ls_R_factor_R_free_error_details
        Added _refine_ls_shell.percent_reflns_obs
        Added _refine_ls_shell.R_factor_R_free_error
        Added _refine_ls_shell.redundancy_reflns_all
        Added _refine_ls_shell.redundancy_reflns_obs
        Added _refine.ls_redundancy_reflns_all
        Added _refine.ls_redundancy_reflns_obs
        Added _reflns.observed_criterion_sigma_F
        Added _reflns.observed_criterion_sigma_I
        Added REFINE_LS_RESTR_NCS category
        Added _refine.solvent_model_details
        Added _refine.solvent_model_param_bsol
        Added _refine.solvent_model_param_ksol

========================================================================
Version 0.8.12 (1997-01-28)
------------------------------------------------------------------------

  Changes (JDW):
        Replaced all tabs with spaces.
        Fixed instances of lines > 80 characters.
        Added 'GLX' to the enumeration list for _chem_comp.three_letter_code.
        Added 'B' and 'Z' to the enumeration list for
            _chem_comp.one_letter_code.
        Corrected definition for _cell_measurement.wavelength.
        Corrected definitions for _atom_type.scat_dispersion_imag and
        _atom_type.scat_dispersion_real.
        Corrected examples for categories: CITATION, DIFFRN_DETECTOR,
        DIFFRN_MEASUREMENT, DIFFRN_SOURCE, GEOM_HBOND, REFINE_ANALYZE,
        REFINE_LS_RESTR,
        Corrected definition for _reflns_shell.Rmerge_F_obs.
        Corrected definition for _reflns_scale.group_code.
        Changed _refine_ls_restr_ncs.weight_iso_B to
                          _refine_ls_restr_ncs.weight_B_iso.
        Corrected definitions in: _diffrn_refln.angle_[chi-theta].

        Using experimental data kindly provided by  Tom Emge,
        Shri Jain, Rachel Kramer, Jinsong Liu, and Gary Parkinson
        examples were added for the following categories:
        DIFFRN_ORIENT_MATRIX, DIFFRN_ORIENT_REFLN, DIFFRN_REFLN,
        DIFFRN_SCALE_GROUP, EXPTL, EXPTL_CRYSTAL, EXPTL_CRYSTAL_FACE,
        STRUCT_REF_SEQ, STRUCT_REF_SEQ_DIF, STRUCT_NCS_OPER,
        STRUCT_NCS_DOM, STRUCT_NCS_DOM_LIM, STRUCT_NCS_ENS,
        STRUCT_NCS_ENS_GEN, REFINE_LS_RESTR_NCS, PHASING_MIR_DER_REFLN,
        PHASING_SET, PHASING_SET_REFLN, STRUCT_MON_NUCL, STRUCT_MON_PROT,
        REFINE_HIST, ATOM_SITE_ANISOTROP, CHEM_COMP_LINK, JOURNAL, PUBL,
        CELL_MEASUREMENT_REFLN, CHEMICAL, CHEMICAL_CONN_ATOM,
        CHEMICAL_CONN_BOND, STRUCT_BIOL_VIEW, STRUCT_SITE_VIEW,
        STRUCT_MON_PROT_CIS.
        Added _exptl_crystal_face.crystal_id.
        Added items: _reflns.observed_criterion_I_min
                     _reflns.observed_criterion_I_max
                     _reflns.observed_criterion_F_max
                     _reflns.observed_criterion_F_min.
        Changed dictionary tile and data block name to the conforming
        name recommended by SRH/BMcM, cif_mm.dic.
        Restore consistency to the 'arbitrary units' suffix:
          Changed   _phasing_set_refln.F_meas_au_sigma to
                    _phasing_set_refln.F_meas_sigma_au
          Changed   _phasing_mir_der_refln.F_meas_au_sigma to
                    _phasing_mir_der_refln.F_meas_sigma_au
          Changed   _phasing_set_refln.F_meas_au_sigma to
                    _phasing_set_refln.F_meas_sigma_au
          Changed   _refln.F_meas_au_sigma to
                    _refln.F_meas_sigma_au
        Although data item names and category names are not case
        sensitive, as a matter of style certain abbreviations are
        consistently expressed in upper case (e.g. B, MIR, MAD, PDB).
        Corrected definition for category DATABASE.
        Added category ENTRY_LINK and corresponding aliases to
        CIF core category audit_link.
        Corrected alias name _refine_ls_R_I_factor.
        Added core CIF alias _diffrn_refln_crystal_id to data item
        _diffrn.crystal_id.

========================================================================
Version 0.9.0 (1997-01-30)
------------------------------------------------------------------------

  Changes (PMDF):
  + Corrected _reflns_observed_criterion to _reflns.observed_criterion in
    a number of places
  + Aligned enumeration lists in this dictionary with those in version 2.0 of
      the core dictionary.  This involved changes in:
        _citation.coordinate_linkage
        _diffrn_radiation.xray_symbol
        _diffrn_refln.scan_mode
        _diffrn_refln.scan_mode_backgd
        _exptl.absorpt_correction_type
        _publ_manuscript_incl.extra_defn
        _refine.ls_hydrogen_treatment
        _refine.ls_structure_factor_coef
  + A number of corrections to errors pointed out by H. Bernstein
     Added category.id to _database_PDB_tvect.id
     Fixed spelling of _publ.section_exptl_soltuion
     Corrected _refine.ls_R_factor_work to
               _refine.ls_R_factor_R_work in description
     Corrected spelling of _refine_analyze.Luzaatti_d_res_low_obs in example
     Corrected spelling of _refine_analyze.Luzzatti_coordinate_error_obs in
               example
     Corrected _geom_hbond.atom_site_label_id_D to
               _geom_hbond.atom_site_id_D in example
     Corrected _geom_hbond.atom_site_label_id_H to
               _geom_hbond.atom_site_id_H in example
     Corrected _geom_hbond.atom_site_label_id_A to
               _geom_hbond.atom_site_id_A in example
     Corrected _entry_link.description to _entry_link.details
     Corrected _DIFFRN_SCALE_GROUP to DIFFRN_SCALE_GROUP in description
     Corrected _refine_ls_restr_ncs.model_details to
               _refine_ls_restr_ncs.ncs_model_details in example
     Corrected _refln.observed_criterion to _reflns.observed_criterion in
                description
     Corrected _struct_biol_view.view_id to _struct_biol_view.id in example
     Corrected _chem_comp_link.id to _chem_comp_link.link_id in example
     Corrected _chem_comp_link.comp_type_1 to
               _chem_comp_link.type_comp_1
     Corrected _chem_comp_link.comp_type_1 to
               _chem_comp_link.type_comp_1
     Corrected _entry_link.link_id to _entry_link.entry_id in description
  Changes (JDW):
     Corrections to REFINE_HIST category example and removal of a
     few misplaced colons.

========================================================================
Version 0.9.01 (1997-01-31)
------------------------------------------------------------------------

  Changes (PMDF):
  + Removed occurrance of two or more blank lines
  + Enforced rule of no apostrophes around values for _item_sub_category.id
  + Enforced rule of no apostrophes around values for_item_default.value
  + Enforced rule of no apostrophes around values for_item.mandatory_code
      and fixed one alignment problem
  + Enforced rule of no apostrophes around values for
      _item_related.function_code and fixed a few alignment problems
  + Added _item.mandatory_code for _diffrn_refln.wavelength_id
  + Changed cifdic.c94 to cif_core.dic in _item_aliases.dictionary everywhere
  + Changed 2.0 to 2.0.1 in _item_aliases.version everywhere
  + Changed to consistent usage of kelvins instead of kelvin, got rid of
      capitalized versions
  + Removed capitalized usages of angstroms
  + Enforced rule of no apostrophes around values for _item_units.code
  + Fixed alignment problems with a few _category_key.name values

========================================================================
Version 1.0.00 (1997-10-14)
------------------------------------------------------------------------

  Changes (PMDF):
  + Editorial changes in light of proof-reading by B. McMahon and I.D. Brown
  + No data names or enumeration values have changed, with the exception
      of the addition of the enumeration value 'other' to exptl.method
  + The bulk of the changes, which are too numerous to list there, were
      fixing spelling and grammar errors, and providing missing definitions
  + In a few cases, data definitions were reworded for clarity
  + Replaced erroneous occurances of Y~calc~ with Y~obs~ in the defintions of
      weighted R factors (Ian Tickle)

========================================================================
Version 2.0.01 (2000-10-17)
------------------------------------------------------------------------

  Changes (JDW):
  + Integrated new definitions and extensions to existing categories.
    Additional data definitions  submitted by Kim Henrick.  Content
    of phasing definitions reviewed by Paula Fitgerald.  Content
    of refinement definitions reviewed by Dale Tronrud.  Editorial
    review by Helen Berman, John Westbrook, and Paula Fitzgerald.

    New Items included in this version:

   _phasing_MIR.d_res_high, _phasing_MIR.d_res_low, _phasing_MIR.FOM,
   _phasing_MIR.FOM_acentric, _phasing_MIR.FOM_centric, _phasing_MIR.reflns,
   _phasing_MIR.reflns_acentric, _phasing_MIR.reflns_centric,
   _phasing_MIR.reflns_criterion, _phasing_MIR_der.power_acentric,
   _phasing_MIR_der.power_centric, _phasing_MIR_der.R_cullis_acentric,
   _phasing_MIR_der.R_cullis_anomalous, _phasing_MIR_der.R_cullis_centric,
   _phasing_MIR_der.reflns_acentric, _phasing_MIR_der.reflns_anomalous,
   _phasing_MIR_der.reflns_centric, _phasing_MIR_der_site.occupancy_anom,
   _phasing_MIR_der_site.occupancy_anom_su, _phasing_MIR_der_site.occupancy_iso,
   _phasing_MIR_der_site.occupancy_iso_su, _phasing_MIR_shell.FOM_acentric,
   _phasing_MIR_shell.FOM_centric, _phasing_MIR_shell.reflns_acentric,
   _phasing_MIR_shell.reflns_anomalous, _phasing_MIR_shell.reflns_centric,
   _refine.correlation_coeff_Fo_to_Fc, _refine.correlation_coeff_Fo_to_Fc_free,
   _refine.overall_SU_B, _refine.overall_SU_ML,
   _refine.overall_SU_R_Cruickshank_DPI, _refine.overall_SU_R_free,
   _refine.overall_FOM_free_R_set, _refine.overall_FOM_work_R_set,
   _refine_analyze.RG_d_res_high, _refine_analyze.RG_d_res_low,
   _refine_analyze.RG_free, _refine_analyze.RG_work, and
   _refine_analyze.RG_free_work_ratio.

  + New categories included in this version:
     REFINE_FUNCT_MINIMIZED,REFINE_LS_RESTR_TYPE, REFLN_SYS_ABS.
  + Modification of examples for _refine_ls_restr.type

  + Contributed editorial and typographical corrections.
  + Corrected incomplete keys in categories PHASING_MAD_SET and
    DATABASE_PDB_REV_RECORD.
  + _exptl.method enumerations moved to examples.
  + Added database codes for RCSB and EBI.
  + Fixed item examples in _publ_body.label.

========================================================================
Version 2.0.02 (2000-10-24)
------------------------------------------------------------------------

  Changes (JDW):
  +  Updated enumerations for _database_PDB_rev.mod_type.
  +  Updated enumerations for _struct_conn_type.id
  +  Corrected data type of _refine_ls_shell.percent_reflns_obs
     from int to float
  +  Updated preliminary description of _database_PDB_rev.status.
  +  Changed regular expression for float to accept trailing decimal (ie. dd.)
  +  Add () to regular expressions for code and ucode.
  +  Added L-saccharide, D-saccharide, saccharide to enumerants for
     _chem_comp.type to handle monosaccarided components where linking
     cannot be inferred.

========================================================================
Version 2.0.03 (2000-11-09)
------------------------------------------------------------------------

  Changes (JDW):
  +  Relax regular expression for atom names to accept blanks in atom names
     in order to support nomenclature used in many existing macromolecular
     data files. Data type "atcode" has been assigned to
     _chem_comp_atom.atom_id,  _atom_site.auth_atom_id and all related items.

========================================================================
Version 2.0.04 (2004-04-21)
------------------------------------------------------------------------

  Changes (JDW):
  + Changed working name and packaging of dictionary.
  + _reflns_shell_number_possible range data type error fixed
  + Fix syntax errors in category examples.
  + Remove nonsense zero value default values
  + Remove all default values from *_esd items
  + Make _atom_site.label_* mandatory
  + Make _atom_site.auth_asym_id mandatory
  + Make _software.citation_id optional

========================================================================
Version 2.0.05 (2004-08-04)
------------------------------------------------------------------------

  Changes (JDW):
  + Changed data type of _refine.ls_redundancy_reflns_all,
                         _refine.ls_redundancy_reflns_obs,
                         _refine_ls_shell.redundancy_reflns_all,
                         _refine_ls_shell.redundancy_reflns_obs
    from int to float.

========================================================================
Version 2.0.06 (2005-03-03)
------------------------------------------------------------------------

  Changes (JDW):

  + The following data items added to maintain data item correspondence
    with the CIF CORE dictionary V 2.3.  All aliases in section 1 updated
    to version 2.3.
           _atom_site.adp_type
           _atom_site.refinement_flags
           _atom_site.refinement_flags_adp
           _atom_site.refinement_flags_occupancy
           _atom_site.refinement_flags_posn
           _atom_sites.special_details
           _atom_type.scat_dispersion_source
           _audit_link.block_code
           _audit_link.block_description
           _cell.reciprocal_angle_alpha
           _cell.reciprocal_angle_beta
           _cell.reciprocal_angle_gamma
           _cell.reciprocal_angle_alpha_esd
           _cell.reciprocal_angle_beta_esd
           _cell.reciprocal_angle_gamma_esd
           _cell.reciprocal_length_a
           _cell.reciprocal_length_b
           _cell.reciprocal_length_c
           _cell.reciprocal_length_a_esd
           _cell.reciprocal_length_b_esd
           _cell.reciprocal_length_c_esd
           _cell.special_details
           _chemical.absolute_configuration
           _chemical.melting_point_gt
           _chemical.melting_point_lt
           _chemical.optical_rotation
           _chemical.properties_biological
           _chemical.properties_physical
           _chemical.temperature_decomposition
           _chemical.temperature_decomposition_esd
           _chemical.temperature_decomposition_gt
           _chemical.temperature_decomposition_lt
           _chemical.temperature_sublimation
           _chemical.temperature_sublimation_esd
           _chemical.temperature_sublimation_gt
           _chemical.temperature_sublimation_lt
           _citation.database_id_CSD
           _database.CSD_history
           _database.code_CAS
           _database.code_CSD
           _database.code_ICSD
           _database.code_MDF
           _database.code_NBS
           _database.code_PDB
           _database.code_PDF
           _database.code_depnum_ccdc_fiz
           _database.code_depnum_ccdc_journal
           _database.code_depnum_ccdc_archive
           _diffrn.ambient_pressure
           _diffrn.ambient_pressure_esd
           _diffrn.ambient_pressure_gt
           _diffrn.ambient_pressure_lt
           _diffrn.ambient_temperature
           _diffrn.ambient_temperature_esd
           _diffrn.ambient_temperature_gt
           _diffrn.ambient_temperature_lt
           _diffrn_attenuator.material
           _diffrn_detector.area_resol_mean
           _diffrn_detector.dtime
           _diffrn_refln.class_code
           _diffrn_refln.intensity_u
           _diffrn_reflns.av_unetI/netI
           _diffrn_reflns_class.av_R_eq
           _diffrn_reflns_class.av_sgI/I
           _diffrn_reflns_class.av_uI/I
           _diffrn_reflns_class.code
           _diffrn_reflns_class.description
           _diffrn_reflns_class.d_res_high
           _diffrn_reflns_class.d_res_low
           _diffrn_reflns_class.number
           _diffrn_source.take-off_angle
           _diffrn_standards.scale_u
           _exptl_crystal.colour_lustre
           _exptl_crystal.colour_modifier
           _exptl_crystal.colour_primary
           _exptl_crystal.density_meas
           _exptl_crystal.density_meas_esd
           _exptl_crystal.density_meas_gt
           _exptl_crystal.density_meas_lt
           _exptl_crystal.density_meas_temp
           _exptl_crystal.density_meas_temp_esd
           _exptl_crystal.density_meas_temp_gt
           _exptl_crystal.density_meas_temp_lt
           _geom_bond.valence
           _publ_author.id_iucr
           _refine.ls_R_factor_gt
           _refine.ls_goodness_of_fit_gt
           _refine.ls_goodness_of_fit_ref
           _refine.ls_shift/esd_max
           _refine.ls_shift/esd_mean
           _refine.ls_shift/su_max
           _refine.ls_shift/su_max_lt
           _refine.ls_shift/su_mean
           _refine.ls_shift/su_mean_lt
           _refine_ls_class.code
           _refine_ls_class.d_res_high
           _refine_ls_class.d_res_low
           _refine_ls_class.R_factor_gt
           _refine_ls_class.R_factor_all
           _refine_ls_class.R_Fsqd_factor
           _refine_ls_class.R_I_factor
           _refine_ls_class.wR_factor_all
           _refln.class_code
           _refln.d_spacing
           _refln.include_status
           _refln.mean_path_length_tbar
           _refln.observed_status
           _refln.sint/lambda
           _reflns.Friedel_coverage
           _reflns.number_gt
           _reflns_class.code
           _reflns_class.description
           _reflns_class.d_res_high
           _reflns_class.d_res_low
           _reflns_class.number_gt
           _reflns_class.number_total
           _reflns_class.R_factor_all
           _reflns_class.R_factor_gt
           _reflns_class.R_Fsqd_factor
           _reflns_class.R_I_factor
           _reflns_class.wR_factor_all
           _reflns_shell.meanI_over_sigI_gt
           _reflns_shell.meanI_over_uI_all
           _reflns_shell.meanI_over_uI_gt
           _reflns_shell.number_measured_gt
           _reflns_shell.number_unique_gt
           _reflns_shell.percent_possible_gt
           _reflns_shell.Rmerge_F_gt
           _reflns_shell.Rmerge_I_gt
           _space_group.crystal_system
           _space_group.id
           _space_group.IT_number
           _space_group.name_Hall
           _space_group.name_H-M_alt
           _space_group_symop.id
           _space_group_symop.operation_xyz
           _space_group_symop.sg_id
           _valence_param.atom_1
           _valence_param.atom_1_valence
           _valence_param.atom_2
           _valence_param.atom_2_valence
           _valence_param.B
           _valence_param.details
           _valence_param.id
           _valence_param.ref_id
           _valence_param.Ro
           _valence_ref.id
           _valence_ref.reference

  Changes (BM): 2005-03-03
    Editorial changes to accompany International Tables Volume G publication
     (B. McMahon):
  +  Fixed broken example loop for _phasing_MAD_ratio.*
  +  Expanded the definitions for _phasing_MIR_der_refln.HL_A_iso (and B, C
     and D terms) and provided literature reference
  +  Abbreviation .FOM (for figure-of-merit) consistently rendered lowercase
  +  Expanded the definitions for _refine.solvent_model_param_bsol (and
     *_ksol) and provided literature reference
  +  Rearranged the order of entries in the REFINE_ANALYZE category to
     preserve strict alphabetisation
  +  Removed _refine_ls_restr_type.U_sigma_weights from example in
     REFINE_LS_RESTR_TYPE category
  +  Commented out the incorrect example for the CHEM_COMP_LINK category
  +  For the example in the ENTITY_NAME_SYS category supplied the EC
     number and the systematic name "water"; also trimmed the irrelevant
     last line of the definition.
  +  Changed the vague 'x,x-pyranoside' example of _entity_name_sys.name
     to 'hydroquinone-beta-D-pyranoside' and matched this with 'arbutin'
     for _entity_name_com.name
  +  Removed the CAVEAT and REMARK terms (and PDB code trailers) from the
     contents pf the _database_PDB_caveat.* and *_remark.* examples in
     accordance with current PDB practice
  +  Updated reference to Tickle et al. in _refine_analyze.RG_free_work_ratio
  +  Fixed few minor typos
  +  Cosmetic reflowing of textual examples to aid typesetting
  +  Added Engh & Huber and Priestle references to example details
  +  Changed upper enumeration limit of _atom_site_attached_hydrogens to 8
     in line with current Core dictionary
  +  Added URL of PDB format description to _database_PDB_rev.mod_type
  +  Extended enumeration list of _publ.requested_category for Acta E papers
  +  Updated definition of _refine.ls_abs_structure_Flack and *_Rogers to
     reflect the more correct wording of the current Core dictionary.
  +  Added _item_range.maximum and *minimum to _refine.ls_abs_structure_Rogers
     in line with new wording of definition.

  Changes (NJA): 2005-03-03
  + Commented out duplicate save frames for following items with
  _item_aliases.version 2.0.1:
    _atom_site.refinement flags, _database.code_CAS, _database.code_CSD
    _database.code_ICSD, _database.code_MDF, _database.code_NBS
    _database.code_PDF, _diffrn.ambient_pressure, _diffrn.ambient_pressure.esd
    _diffrn_detector.dtime, _exptl_crystal.density.meas
    _exptl_crystal.density_meas_temp, _refln.mean_path_length_tbar

  Changes (BM): 2005-03-03
  + Fixed erroneous _item.name in save__diffrn.ambient_pressure_esd
  + Removed erroneous aliases to *_esd quantities in coreCIF 2.3:
    _cell_reciprocal_angle_alpha_esd, _cell_reciprocal_angle_beta_esd
    _cell_reciprocal_angle_gamma_esd, _cell_reciprocal_length_a_esd
    _cell_reciprocal_length_b_esd, _cell_reciprocal_length_c_esd
    _chemical_temperature_decomposition_esd
    _chemical_temperature_sublimation_esd
    _diffrn.ambient_pressure_esd, _diffrn_ambient_temperature_esd
    _exptl_crystal_density_meas_esd, _exptl_crystal_density_meas_temp_esd
  + Removed redundant aliases:
    _cell.special_details       ( = _cell.details)
    _diffrn.ambient_temperature ( = _diffrn.ambient_temp)
    _refine.ls_shift/esd_max    ( = _refine.ls_shift_over_esd_max)
    _refine.ls_shift/esd_mean   ( = _refine.ls_shift_over_esd_mean)
    _refln.observed_status      ( = _refln.status)
    _refln.sint/lambda          ( = _refln.sint_over_lambda)
  + Changed _refine.ls_shift/su_max to _refine.ls_shift_over_su_max
    and likewise for *_lt, *_mean and *_max_lt

Changes (NJA): 2005-03-07
+ Changed _reflns.class_d_res_low to _reflns_class.d_res_low in description of
   _reflns_class.wR_factor_all
+ Added [][] to _atom_sites.Cartn_transf_matrix, _diffrn_reflns.transf_matrix
  and _diffrn_orient_matrix.UB for consistency throughout.
+ Changed _chem_comp_link.type_1 and _2 to _chem_comp_link.type_comp_1
   and 2 in _chem_link_angle.atom_id_1 and _2
+ Changed all occurences of _diffrn.ambient_temperature to _diffrn.ambient_temp
+ Changed _diffrn_reflns.class_code to _diffrn_reflns_class.code in
   _diffrn_refln.class_code
+ Changed _geom_bond.distance to _geom_bond.dist in description of
   _geom_bond.valence.
+ Changed _refln.observed_status to _refln.status in refln.include_status
+ Changed _reflns.special_details to _reflns.details in _reflns.number_gt and
  _reflns_class.number_gt
+ Created new entry for _reflns.threshold_expression, as no entry existed and
   many item descriptions referred to _reflns_threshold_expression (these were
   then changed to _reflns.threshold_expression).
+ Changed _struct_mon_prot.alt_id, _struct_mon_prot.asym_id,
   _struct_mon_prot.comp_id and _struct_mon_prot.seq_id to
   _struct_mon_prot.label_alt_id, _struct_mon_prot.label_asym_id,
   _struct_mon_prot.label_comp_id and _struct_mon_prot.label_seq_id
   in Example 1 of _struct_mon_prot.
+ Changed _struct_site_view.view_id to _struct_site_view.id in Example 1
   of _struct_site_view.

========================================================================
Version 2.0.07 (2005-03-03)
------------------------------------------------------------------------

  Changes (JDW) 2005-03-08
  + Changed related references to _diffrn.ambient_temperature to
    _diffrn.ambient_temp
  + Changed related references to _refln.observed_status to
      _refln.status
  + Restore original case to FOM - although case is not an issue for
    mmCIF it is an issue for XML translations.

========================================================================
Version 2.0.08 (2005-04-06)
------------------------------------------------------------------------

  Changes (JDW) 2005-04-06
  + Added mandatory code _cell.reciprocal_angle_beta


========================================================================
Version 2.0.09 (2005-06-27)
------------------------------------------------------------------------

  Internal dates used for housekeeping prior to release
  2005-04-13
  Changes (NJA) 2005-04-13
  + Minor corrections to spelling and punctuation.
  + pdb_group definition: Brookhaven Protein Data Bank changed to
  Protein Data Bank.

  2005-04-14
  Changes (NJA) 2005-04-14
  + Minor corrections to spelling and punctuation.
  + _atom_sites.solution_* descriptions edited so each appropriate
  to the particular data name.
  +_chem_comp.formula description edited to match that in core dictionary
  +_chem_comp.three_letter_code: several typing errors in amino-acid and
  base names corrected.
  +_chem_comp_atom.model_Cartn_z: 'The x component ...' changed to
  'The z component...'
  +_chemical.melting_point_* descriptions edited so each appropriate to the
  particular data name.
  +_chemical.temperature_decomposition_* descriptions edited so each
  appropriate to the particular data name.
  +_chemical.temperature_sublimation_* descriptions edited so each appropriate
  to the particular data name.

  2005-04-15
  Changes (NJA) 2005-04-15
  + Minor corrections to spelling and punctuation.
  +_citation.journal_id_CSD description, Brookhaven Protein Data Bank
  changed to Protein Data Bank.
  +_database.code_* entries edited so each is relevant to the particular
  data name
  +_database_PDB_matrix.scale[3][3]: description changed from 'The [1][1]
  element of the PDB SCALE matrix.'  to 'The [3][3] element of the PDB SCALE
  matrix.'
  +_diffrn.ambient_pressure_gt and _lt, descriptions edited so each is
  relevant to the particular data name.
  +_diffrn.ambient_temp_gt and _lt, descriptions edited so each is relevant
  to the particular data name.
  +_diffrn_attenuator.scale description changed to match that in the core
  dictionary.
  +_diffrn_radiation_wavelength.id: _diffrn_radiation_wavelength in description
  changed  to  _diffrn_radiation_wavelength.wavelength
  +_diffrn_reflns_class.av_sgI/I description [sum|u(net I)|/sum|net I|] changed
  to  [sum|sigma(net I)|/sum|net I|]
  +_diffrn_reflns_class.d_res_high and _low descriptions changed to match
  those in the core dictionary
  +diffrn_source Example 1  _diffrn_source.power  '50 kw, 180 mA' changed to
  _diffrn_source.power  50 and _diffrn_source.current   180
  +_exptl_crystal.density_Matthews year of reference corrected from 1960 to
  1968
  +_exptl_crystal.density_meas_gt and _lt descriptions edited so each is
  relevant to the particular data name.
  +_exptl_crystal.density_meas_temp_gt and _lt descriptions edited so each
  is relevant to the particular data name.
  +geom_contact and geom_bond Example 1 year for reference corrected from
  1991 to 1992
  +_phasing_MAD_ratio.d_res_high and low ; _phasing_MAD_set.d_res_high
  and _low; _phasing_MIR.d_res_high and low; _phasing_MIR_der.d_res_high
  and low; _phasing_MIR_der_shell.d_res_high and low;
  _phasing_MIR_shell.d_res_high and low and _refine.ls_d_res_high and low
  rephrased to correspond to similar terms in the core dictionary.
  +Spelling of Lattman corrected in references to Hendrickson, W. A. &
  Lattman, E. E. (1970). Acta Cryst. B26, 136-143.
  +Temperature factor replaced by displacement parameter throughout.
  +refine Example 2 _refine.ls_weighting_scheme
  'calc w=1/(\s^2^(F)+0.0004F^2^)' split into _refine.ls_weighting_scheme and
  _refine.ls_weighting_details
  +_refine.ls_extinction_coef and _refine.ls_extinction_method reference to
  Becker and Coppens corrected to 129-147, 148-153 (is two articles).
  +_refine.ls_restrained_S_all and _obs: Y~calc~  = the observed coefficients
   changed  toY~calc~  = the calculated coefficients

  2005-04-18
  Changes (NJA) 2005-04-18
  + Minor corrections to spelling and punctuation.
  + temperature factor changed to displacement parameter throughout
  + _refine_ls_class.R_factor_all  'and for significantly intense reflections
  (see _reflns.threshold_expression) ' removed from description.
  +  _refine_ls_class.R_factor_gt 'for all reflections' removed from
  description.
  +  _refine_ls_class.d_res_high and _low, _refine_analyze.RG_d_res_high
  and  _low, _refine_ls_shell.d_res_high and _low,
  _reflns.d_resolution_high and low,  _reflns_class.d_res_high and _low,
  _reflns_shell.d_res_high and _low definitions edited to match related
  definitions in the core dictionary
  + _refln.intensity_calc _meas, _sigma edited to match corresponding entries
  in the core dictionary
  + _reflns.Friedel_coverage in description _reflns_number_total changed to
  _reflns.number_all.
  + _reflns_class.R_factor_all 'and for significantly intense reflections (see
     _reflns.threshold_expression)' removed from description.
+  _reflns_class.R_factor_gt 'all reflections, and for' removed from description
+  _reflns_class.number_total in description: _reflns_special_details
   changed to _reflns.details

  2005-04-19
  Changes (NJA) 2005-04-19
  + Minor corrections to spelling and punctuation.
  + _valence_param.ref_id description: _valence_ref_id changed
  to _valence_ref.id
  + References to International Tables updated.

  2005-04-22
  Changes (NJA) 2005-04-22
  + _cell.reciprocal_angle_alpha, beta and gamma: descriptions edited
  so each appropriate to the particular data name.
  + _cell.reciprocal_length_a, b and c: descriptions edited so each
  appropriate to the particular data name.
  + _struct_mon_nucl.chi1 and _chi2; descriptions edited from
  `... sugar-base torsion angle chi...' to '... sugar-base torsion angle chi1'
  and '... sugar-base torsion angle chi2'

  2005-05-03
  Changes (NJA) 2005-05-03
  + several data items *_esd edited so that the description reads
  'the standard uncertainly of *', not 'the standard uncertainty of *_esd'
  + several DDL1 datanames in descriptions changed to DDL2 datanames

  2005-05-10
  Changes (NJA) 2005-05-10
  + _citation.journal_id_CSD example changed from 070 to 0070
  + Mursudov and Dodson (1997) references corrected
  + References to Cruickshank DPI updated
  + References to Luzzati (1952) corrected

  2005-06-23
  Changes (NJA) 2005-06-23
  _publ_author.email added. Corrections for IT G Chapter 4.5 included.

  2005-06-25 (BM)
  ITEM_UNITS_LIST: cosmetic changes to definitions of some units
  ITEM_UNITS_CONVERSION: multipliers in electrons per <unit> cubed terms fixed

  2005-06-27 (BM)
  Some minor editorial changes to ensure consistency with latest pdbx
  dictionary version and ITG text. Only significant change:
  + in _citation.id the listing for _software.citation_id has 
    _item.mandatory_code changed to "no" to match the value in
    save__software.citation_id and to match pdbx

========================================================================