Supporting Data mmcif_sym.dic
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Dictionary Revision History
| Version | Revision Date | Revision Description | |
|---|---|---|---|
| 1.03 | 2011-04-06 | J. Westbrook - remove void example loops - | mmcif_sym.dic |
| 1.02 | 2007-05-28 | J. Westbrook - correct parent-child data type consistency | mmcif_sym.dic |
| 1.01 | 2004-08-08 | J. Westbrook - Add missing data types and correct case in category names. | mmcif_sym.dic |
| 1.0 | 2001-12-12 | J. Westbrook - Miscellaneous fixes and corrections. | mmcif_sym.dic |
| 0.10 | 2001-11-07 | IDB A number of corrections made following the approval of this dictionary in principle by COMCIFS. The underscore in all space group names has been removed and the text modified to indicate that underscores are only permitted to allow earlier space group tables to be read. _space_group.name_H-M changed to _space_group.name_H-M_ref An enumeration list added to _space_group.nameH-M_ref The 1995 H-M names for space groups 39, 41, 64, 67 and 68 introduced Aliases to _symmetry_space_group_name_H-M removed from _*.name_H-M_ref ^ replaced by . in Schoenflies names (e.g. C2h^4 replaced by C2h.4) Changes made in the text of _*.reference_setting _*.transformation_rotation_xyz and _*_origin_shift replaced by _*.transformation_Pp_abc and _*. transformation_Qq_xyz |
mmcif_sym.dic |
| 0.09 | 2001-05-31 | IDB The links between the space_group category and the space_group_symop and space_group_Wyckoff categories are corrected as well as the links between space_group_symop and the various geom_ categories. Brian McMahon: Changed type of _space_group_symop.sg_id to numb at request of IDB. |
mmcif_sym.dic |
| 0.08 | 2000-07-20 | J. Westbrook Miscellaneous corrections and reformatting from software scan. |
mmcif_sym.dic |
| 0.07 | 2000-07-18 | IDB Further clarifications and corrections from Wondratschek and Grosse-Kunstleve. Dictionary checked in vcif. Brian McMahon: Structural review for COMCIFS. Some reformatting and cleaning up of minor typos. Checked against vcif and cyclops. |
mmcif_sym.dic |
| 0.06 | 2000-05-04 | IDB Further clarification of definitions as suggested by Aroyo, Wondratschek, Madariaga and Grosse-Kunstleve, particularly clarification of the Hermann-Mauguin symbols and Bravais types and changes to conform to the usage of ITA. |
mmcif_sym.dic |
| 0.05 | 2000-01-12 | IDB Further clarifications to definitions as suggested by Aroyo, Wondratschek, Madariaga, Litvin and Grosse-Kunstleve. Removal of all matrix forms of matrices (leaving xyz form) in the hope that a new DDL will make matrix representation simpler. Removal of *_Wyckoff_cond and *_Wyckoff_cond_link categories until a new DDL simplifies their structure. Added _space_group.transform_* items |
mmcif_sym.dic |
| 0.04 | 1999-11-01 | IDB List of reference settings imported from Ralf Grosse-Kunstleve supplied 1999-10-29 by RWGK based on http://xtal.crystal.uwa.edu.au/ (Select 'Docs', Select 'space Group Symbols') Symmetry table of Ralf W. Grosse-Kunstleve, ETH, Zuerich. version June 1995 updated September 29 1995 updated July 9 1997 last updated July 24 1998 Matrices expanded into separate items for each element. References added for *_wyckoff.site_symmetry and *.IT_coordinate_system_code. *_asym category deleted. Numerous typographical errors corrected |
mmcif_sym.dic |
| 0.03 | 1999-09-01 | IDB Definitions of _space_group.IT_number, *.name_schoenflies *.Bravais_type, *point_group_H-M, *.crystal_system and *.Laue_class changed to those supplied by Litvin and Kopsky. *.setting_code changed to *.it_coordinate_system_code. *.name_H-M-K dropped. *.Patterson_symmetry_H-M changed to *.Patterson_name_H-M and enumeration list corrected. *.reference_setting added In category space_group_symop 'operator' changed to 'operation'. _space_group_symop.operation_matrix changed to conform to IT. _space_group_symop.generator_* added. _space_group.reference_setting added. _space_group_Wyckoff.* and related categories rewritten to avoid conflicting parent-child relations. Removal of *_coord.* and addition of *_cond_link.* |
mmcif_sym.dic |
| 0.02 | 1999-02-15 | (IDB) Changes made in response to suggestions from the project group. New categories introduced SPACE_GROUP_SYMOP SPACE_GROUP_ASYM. The following category name changes were made: SPACE_GROUP_POS to SPACE_GROUP_WYCKOFF SPACE_GROUP_REFLNS to SPACE_GROUP_WYCKOFF_CONDITIONS SPACE_GROUP_COORD to SPACE_GROUP_WYCKOFF_COORD The items are arranged in alphabetical order Many other changes made in response to comments received including new data names for space group names |
mmcif_sym.dic |
| 0.01 | 1998-11-27 | (I.D.Brown) Creation of first draft of the dictionary. Contains the categories SPACE_GROUP, SPACE_GROUP_POS, SPACE_GROUP_REFLNS and SPACE_GROUP_COORD |
mmcif_sym.dic |
| 1.03 | 2011-04-06 | J. Westbrook - remove void example loops - | mmcif_sym.dic |
| 1.02 | 2007-05-28 | J. Westbrook - correct parent-child data type consistency | mmcif_sym.dic |
| 1.01 | 2004-08-08 | J. Westbrook - Add missing data types and correct case in category names. | mmcif_sym.dic |
| 1.0 | 2001-12-12 | J. Westbrook - Miscellaneous fixes and corrections. | mmcif_sym.dic |
| 0.10 | 2001-11-07 | IDB A number of corrections made following the approval of this dictionary in principle by COMCIFS. The underscore in all space group names has been removed and the text modified to indicate that underscores are only permitted to allow earlier space group tables to be read. _space_group.name_H-M changed to _space_group.name_H-M_ref An enumeration list added to _space_group.nameH-M_ref The 1995 H-M names for space groups 39, 41, 64, 67 and 68 introduced Aliases to _symmetry_space_group_name_H-M removed from _*.name_H-M_ref ^ replaced by . in Schoenflies names (e.g. C2h^4 replaced by C2h.4) Changes made in the text of _*.reference_setting _*.transformation_rotation_xyz and _*_origin_shift replaced by _*.transformation_Pp_abc and _*. transformation_Qq_xyz |
mmcif_sym.dic |
| 0.09 | 2001-05-31 | IDB The links between the space_group category and the space_group_symop and space_group_Wyckoff categories are corrected as well as the links between space_group_symop and the various geom_ categories. Brian McMahon: Changed type of _space_group_symop.sg_id to numb at request of IDB. |
mmcif_sym.dic |
| 0.08 | 2000-07-20 | J. Westbrook Miscellaneous corrections and reformatting from software scan. |
mmcif_sym.dic |
| 0.07 | 2000-07-18 | IDB Further clarifications and corrections from Wondratschek and Grosse-Kunstleve. Dictionary checked in vcif. Brian McMahon: Structural review for COMCIFS. Some reformatting and cleaning up of minor typos. Checked against vcif and cyclops. |
mmcif_sym.dic |
| 0.06 | 2000-05-04 | IDB Further clarification of definitions as suggested by Aroyo, Wondratschek, Madariaga and Grosse-Kunstleve, particularly clarification of the Hermann-Mauguin symbols and Bravais types and changes to conform to the usage of ITA. |
mmcif_sym.dic |
| 0.05 | 2000-01-12 | IDB Further clarifications to definitions as suggested by Aroyo, Wondratschek, Madariaga, Litvin and Grosse-Kunstleve. Removal of all matrix forms of matrices (leaving xyz form) in the hope that a new DDL will make matrix representation simpler. Removal of *_Wyckoff_cond and *_Wyckoff_cond_link categories until a new DDL simplifies their structure. Added _space_group.transform_* items |
mmcif_sym.dic |
| 0.04 | 1999-11-01 | IDB List of reference settings imported from Ralf Grosse-Kunstleve supplied 1999-10-29 by RWGK based on http://xtal.crystal.uwa.edu.au/ (Select 'Docs', Select 'space Group Symbols') Symmetry table of Ralf W. Grosse-Kunstleve, ETH, Zuerich. version June 1995 updated September 29 1995 updated July 9 1997 last updated July 24 1998 Matrices expanded into separate items for each element. References added for *_wyckoff.site_symmetry and *.IT_coordinate_system_code. *_asym category deleted. Numerous typographical errors corrected |
mmcif_sym.dic |
| 0.03 | 1999-09-01 | IDB Definitions of _space_group.IT_number, *.name_schoenflies *.Bravais_type, *point_group_H-M, *.crystal_system and *.Laue_class changed to those supplied by Litvin and Kopsky. *.setting_code changed to *.it_coordinate_system_code. *.name_H-M-K dropped. *.Patterson_symmetry_H-M changed to *.Patterson_name_H-M and enumeration list corrected. *.reference_setting added In category space_group_symop 'operator' changed to 'operation'. _space_group_symop.operation_matrix changed to conform to IT. _space_group_symop.generator_* added. _space_group.reference_setting added. _space_group_Wyckoff.* and related categories rewritten to avoid conflicting parent-child relations. Removal of *_coord.* and addition of *_cond_link.* |
mmcif_sym.dic |
| 0.02 | 1999-02-15 | (IDB) Changes made in response to suggestions from the project group. New categories introduced SPACE_GROUP_SYMOP SPACE_GROUP_ASYM. The following category name changes were made: SPACE_GROUP_POS to SPACE_GROUP_WYCKOFF SPACE_GROUP_REFLNS to SPACE_GROUP_WYCKOFF_CONDITIONS SPACE_GROUP_COORD to SPACE_GROUP_WYCKOFF_COORD The items are arranged in alphabetical order Many other changes made in response to comments received including new data names for space group names |
mmcif_sym.dic |
| 0.01 | 1998-11-27 | (I.D.Brown) Creation of first draft of the dictionary. Contains the categories SPACE_GROUP, SPACE_GROUP_POS, SPACE_GROUP_REFLNS and SPACE_GROUP_COORD |
mmcif_sym.dic |
Data Type List
| Data Type Code | Primitive Type Code | Regular Expression | Description |
|---|---|---|---|
| char | char | [][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* | char item types / multi-word items ... |
| numb | numb | -?[0-9]+ | int item types are the subset of numbers that are the negative or positive integers. |
| symop | char | ([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])? | symop item types take the form n_klm, where n refers to the symmetry operation that is applied to the coordinates in the ATOM_SITE category identified by _atom_site_label. It must match a number given in _symmetry_equiv_pos_site_id. k, l, and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used. These translations (x,y,z) are related to (k,l,m) by k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. |
SubCategory List
| SubCategory Identifier | Description |
|---|---|
| cartesian_coordinate | The collection of x, y, and z components of a position specified with reference to a Cartesian (orthogonal angstrom) coordinate system. |
| cartesian_coordinate_esd | The collection of estimated standard deviations of the x, y, and z components of a position specified with reference to a Cartesian (orthogonal angstrom) coordinate system. |
| cell_angle | The collection of alpha, beta, and gamma angles of a unit cell. |
| cell_angle_esd | The collection of estimated standard deviations of the alpha, beta, and gamma angles of a unit cell. |
| cell_length | The collection of a, b, and c axis lengths of a unit cell. |
| cell_length_esd | The collection of estimated standard deviations of the a, b, and c axis lengths of a unit cell. |
| fractional_coordinate | The collection of x, y, and z components of a position specified with reference to unit cell directions. |
| fractional_coordinate_esd | The collection of estimated standard deviations of the x, y, and z components of a position specified with reference to unit cell directions. |
| matrix | The collection of elements of a matrix. |
| miller_index | The collection of h, k, and l components of the Miller index of a reflection. |
| mm_atom_site_auth_label | The collection of asym id, atom id, comp id and seq id components of an author's alternative specification for a macromolecular atom site. |
| mm_atom_site_label | The collection of alt id, asym id, atom id, comp id and seq id components of the label for a macromolecular atom site. |
| vector | The collection of elements of a vector. |
Units List
| Units Identifier | Description |
|---|
Units Conversion List
| From Units&Identifier | To Units&Identifier | Operator | Conversion Factor |
|---|