From 74c022a9c75ae6f97db8f229241b4dd025d31b8e Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 27 Jun 2023 12:22:53 +0800 Subject: [PATCH 1/5] index into a default list with more than one key value (ie create `ENUMERATION_DEFAULTS`) (#399) * create `ENUMERATION_DEFAULTS` and `_enumeration.def_index_ids` * add `Inherited` to `_type.contents`, a new enumerated value that applies to _the_ _reference_ dictionary only, as clarified in https://github.com/COMCIFS/cif_core/pull/399#issuecomment-1580878055 * Deprecate the ENUMERATION_DEFAULT category and the _enumeration.def_index_id attribute. * Adapt the ENUMERATION_SOURCE to work with ENUMERATION_DEFAULTS. * Change ddl.dic version to 4.2.0 and update other dictionaries accordingly. Co-authored-by: Matthew Rowles --------- Co-authored-by: Antanas Vaitkus --- ddl.dic | 203 +++++++++++++++++++++++++++++++++++++++++++++----------- 1 file changed, 163 insertions(+), 40 deletions(-) diff --git a/ddl.dic b/ddl.dic index 4d0024c..9c7dd4e 100644 --- a/ddl.dic +++ b/ddl.dic @@ -10,7 +10,7 @@ data_DDL_DIC _dictionary.title DDL_DIC _dictionary.class Reference _dictionary.version 4.2.0 - _dictionary.date 2023-06-19 + _dictionary.date 2023-06-23 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/ddl.dic _dictionary.ddl_conformance 4.2.0 @@ -994,9 +994,14 @@ save_enumeration.def_index_id _definition.id '_enumeration.def_index_id' _definition.class Attribute - _definition.update 2021-08-18 + _definition_replaced.id 1 + _definition_replaced.by '_enumeration.def_index_ids' + _definition.update 2023-06-23 _description.text ; + Deprecated. The _enumeration.def_index_ids data item should be + used instead of this item. + Specifies the data name of the item with a value used as an index to the DEFAULT enumeration list (in category enumeration_default) in order to select the default enumeration value for the @@ -1012,6 +1017,28 @@ save_enumeration.def_index_id save_ +save_enumeration.def_index_ids + + _definition.id '_enumeration.def_index_ids' + _definition.class Attribute + _definition.update 2023-06-23 + _description.text +; + Specifies the data names of items that are collectively used to identify + the suitable default value in the ENUMERATION_DEFAULTS category loop. + The values of these items are used to construct an ordered list which is + checked against the values of the _enumeration_defaults.index attribute. +; + _name.category_id enumeration + _name.object_id def_index_ids + _type.purpose Identify + _type.source Assigned + _type.container List + _type.dimension '[]' + _type.contents Tag + +save_ + save_enumeration.default _definition.id '_enumeration.default' @@ -1102,9 +1129,12 @@ save_ENUMERATION_DEFAULT _definition.id ENUMERATION_DEFAULT _definition.scope Category _definition.class Loop - _definition.update 2013-09-08 + _definition.update 2023-06-23 _description.text ; + Deprecated. The ENUMERATION_DEFAULTS category should be used instead + of this category. + Loop of pre-determined default enumeration values indexed to a data item by the item _enumeration.def_index_id. ; @@ -1118,9 +1148,14 @@ save_enumeration_default.index _definition.id '_enumeration_default.index' _definition.class Attribute - _definition.update 2013-04-17 + _definition_replaced.id 1 + _definition_replaced.by '_enumeration_defaults.index' + _definition.update 2023-06-23 _description.text ; + Deprecated. The _enumeration_defaults.index data item should be + used instead of this item. + Index key in the list default values referenced to by the value of _enumeration.def_index_id. ; @@ -1133,17 +1168,88 @@ save_enumeration_default.index save_ -save_enumeration_default.source_id +save_enumeration_default.value - _definition.id '_enumeration_default.source_id' - _definition.update 2023-06-02 + _definition.id '_enumeration_default.value' + _definition.class Attribute + _definition_replaced.id 1 + _definition_replaced.by '_enumeration_defaults.value' + _definition.update 2023-06-23 + _description.text +; + Deprecated. The _enumeration_defaults.value data item should be + used instead of this item. + + Default enumeration value in the list referenced by the value of + _enumeration.def_index_id. The reference index key is given by + the value of _enumeration_default.index value. +; + _name.category_id enumeration_default + _name.object_id value + _type.purpose Encode + _type.source Assigned + _type.container Implied + _type.contents Implied + +save_ + +save_ENUMERATION_DEFAULTS + + _definition.id ENUMERATION_DEFAULTS + _definition.scope Category + _definition.class Loop + _definition.update 2023-06-23 + _description.text +; + Loop of pre-determined default enumeration values indexed by a set of data + items specified using the _enumeration.def_index_ids attribute. +; + _name.category_id ENUMERATION + _name.object_id ENUMERATION_DEFAULTS + _category_key.name '_enumeration_defaults.index' + +save_ + +save_enumeration_defaults.index + + _definition.id '_enumeration_defaults.index' + _definition.class Attribute + _definition.update 2023-06-23 + _description.text +; + An index value, in the form of an ordered list, which allows the + identification of the most suitable default value. The order of values in + the list must correspond to the order of the related data item references + in the _enumeration.def_index_ids attribute list. That is, the n^th^ list + element is assumed to represent a value that may be assigned to the data + item referenced at the n^th^ position of the _enumeration.def_index_ids + attribute list value. + + The constituent values of the _enumeration_defaults.index attribute inherit + the enumeration range, enumeration set, and the content type from the + data item with which they are paired. +; + _name.category_id enumeration_defaults + _name.object_id index + _type.purpose Encode + _type.source Assigned + _type.container List + _type.dimension '[]' + _type.contents Inherited + +save_ + +save_enumeration_defaults.source_id + + _definition.id '_enumeration_defaults.source_id' + _definition.update 2023-06-23 _description.text ; An identifier which corresponds to an entry in the ENUMERATION_SOURCE category loop. Used to provide a reference to the original source of a specific enumeration value. ; - _name.category_id enumeration_default + _name.category_id enumeration_defaults _name.object_id source_id _name.linked_item_id '_enumeration_source.id' _type.purpose Link @@ -1153,18 +1259,19 @@ save_enumeration_default.source_id save_ -save_enumeration_default.value +save_enumeration_defaults.value - _definition.id '_enumeration_default.value' + _definition.id '_enumeration_defaults.value' _definition.class Attribute - _definition.update 2013-04-17 + _definition.update 2023-06-23 _description.text ; - Default enumeration value in the list referenced by the value of - _enumeration.def_index_id. The reference index key is given by - the value of _enumeration_default.index value. + The default enumeration value associated with a specific index value + constructed using data items referenced by the _enumeration.def_index_ids + attribute. The associated index value is provided using the + _enumeration_defaults.index attribute. ; - _name.category_id enumeration_default + _name.category_id enumeration_defaults _name.object_id value _type.purpose Encode _type.source Assigned @@ -1232,11 +1339,11 @@ save_ENUMERATION_SOURCE _definition.id ENUMERATION_SOURCE _definition.scope Category _definition.class Loop - _definition.update 2023-06-02 + _definition.update 2023-06-23 _description.text ; Attributes used to record the original sources of the default values - enumerated using the ENUMERATION_DEFAULT category. + enumerated using the ENUMERATION_DEFAULTS category. ; _name.category_id ENUMERATION _name.object_id ENUMERATION_SOURCE @@ -1253,13 +1360,13 @@ save_ENUMERATION_SOURCE b "International Tables Vol. H Table 4.3.2.1 1st ed." loop_ - _enumeration_default.index - _enumeration_default.value - _enumeration_default.source_id - H 1 a - H- 2 a - He 2 b - #... + _enumeration_defaults.index + _enumeration_defaults.value + _enumeration_defaults.source_id + [ H ] 1 a + [ H- ] 2 a + [ He ] 2 b + # ... ; ; There are two sources for the default values given in the enumeration. @@ -1273,12 +1380,12 @@ save_ENUMERATION_SOURCE 'https://doi.org/10.1107/S2053273322010944, Table S4' loop_ - _enumeration_default.index - _enumeration_default.value - He 0.8733928 - Li 1.129319 - Be 1.592162 - #... + _enumeration_defaults.index + _enumeration_defaults.value + [ He ] 0.8733928 + [ Li ] 1.129319 + [ Be ] 1.592162 + # ... ; ; There is a single source for all default values given in the @@ -1292,11 +1399,11 @@ save_enumeration_source.id _definition.id '_enumeration_source.id' _definition.class Attribute - _definition.update 2023-06-02 + _definition.update 2023-06-23 _description.text ; A unique identifier of the source material from which the - _enumeration_default.value attribute values were taken. + _enumeration_defaults.value attribute values were taken. ; _name.category_id enumeration_source _name.object_id id @@ -1311,11 +1418,11 @@ save_enumeration_source.reference _definition.id '_enumeration_source.reference' _definition.class Attribute - _definition.update 2023-06-02 + _definition.update 2023-06-23 _description.text ; Bibliographic information sufficient to identify the original source of - the associated _enumeration_default.value attribute values. + the associated _enumeration_defaults.value attribute values. ; _name.category_id enumeration_source _name.object_id reference @@ -1880,7 +1987,7 @@ save_type.contents _definition.id '_type.contents' _definition.class Attribute - _definition.update 2023-01-13 + _definition.update 2023-06-23 _description.text ; Syntax of the value elements within the container type. Where the @@ -2014,7 +2121,17 @@ save_type.contents The contents have the same form as those of the attribute referenced by _type.contents_referenced_id. ; - + Inherited +; + >>> Applied ONLY in the DDLm Reference Dictionary <<< + Intended to be used with List, Array, Matrix or Table containers which + may simultaneously contain values of several content types. The content + type of each value in such containers matches the content type of the + data item to which it is directly related. Specific rules for relating + data values to data items MUST be provided as human-readable text in + the _description.text attribute of all data items that have the + Inherited content type. +; _enumeration.default Text _description_example.case Integer _description_example.detail 'Content is a single or multiple integer(s).' @@ -2889,19 +3006,25 @@ save_ by explicitly specifying that it adheres to the formal grammar provided in SemVer version 2.0.0. ; - 4.2.0 2023-06-19 + 4.2.0 2023-06-23 ; # Please update the date above and describe the change below until # ready for the next release Added the "unspecified" enumeration value for the _units.code attribute. - Added ENUMERATION_SOURCE and _enumeration_default.source_id to allow the - source of default enumeration values to be recorded. - Added DICTIONARY_AUTHOR to allow details of dictionary authors to be recorded. Added _dictionary.doi to record the persistent Digital Object Identifier of a dictionary. + + Added _enumeration.def_index_ids and ENUMERATION_DEFAULTS to allow + default values to be dependent on multiple keys. Deprecated the + _enumeration.def_index_id attribute and the ENUMERATION_DEFAULT category. + + Added ENUMERATION_SOURCE and _enumeration_defaults.source_id to allow + the source of default enumeration values to be recorded. + + Added 'Inherited' as an enumeration value to _type.contents. ; From f6810ae4aa3225ad23191536864a5f3d2bb5f023 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 27 Jun 2023 12:34:53 +0800 Subject: [PATCH 2/5] Create elemental_composition.cif (#430) Example use of ATOM_ANALYTICAL data items --------- Co-authored-by: Antanas Vaitkus --- examples/elemental-composition.cif | 49 ++++++++++++++++++++++++++++++ 1 file changed, 49 insertions(+) create mode 100644 examples/elemental-composition.cif diff --git a/examples/elemental-composition.cif b/examples/elemental-composition.cif new file mode 100644 index 0000000..2d3a637 --- /dev/null +++ b/examples/elemental-composition.cif @@ -0,0 +1,49 @@ +#\#CIF_2.0 + +## +# This example represents the reporting of the elemental analysis of a specimen +# used in a diffraction experiment. +# +# The specimen may consist of one or more distinct crystalline and/or amorphous +# phases. +# +# In this case, a single XRF experiment determined the weight fractions of +# the elements, and the mass loss was determined at three seperate temperatures +# via TGA. The mass loss values are cumulative totals. +## + +data_ATOM_ANALYTICAL_example + +loop_ +_atom_analytical.id +_atom_analytical.analyte +_atom_analytical.meas_id +_atom_analytical.chemical_species +_atom_analytical.chemical_species_mass_percent + 1 Fe a 'Fe' 49.09 + 2 Si a 'Si O2' 10.48 + 3 Al a 'Al2 O3' 6.02 + 4 Ti a 'Ti O2' 0.75 + 5 Mn a 'Mn' 0.15 + 6 Ca a 'Ca O' 0.14 + 7 P a 'P' 0.454 + 8 S a 'S' 0.007 + 9 Mg a 'Mg O' 0.27 +10 K a 'K2 O' 0.014 +11 Na a 'Na' 0.01 + +loop_ +_atom_analytical_mass_loss.id +_atom_analytical_mass_loss.meas_id +_atom_analytical_mass_loss.percent +_atom_analytical_mass_loss.temperature +LOI1 b 9.6 698 +LOI2 b 10.71 923 +LOI3 b 10.99 1273 + +loop_ +_atom_analytical_source.id +_atom_analytical_source.technique +_atom_analytical_source.equipment_make +a XRF 'Panalytical Axios' +b TGA 'NETZSCH Nevio' From d0e5f31b622d4173ef465ac40a0e7dc9d5d20e26 Mon Sep 17 00:00:00 2001 From: Antanas Vaitkus Date: Wed, 28 Jun 2023 08:12:52 +0300 Subject: [PATCH 3/5] Update description of _dictionary_author.name. (#435) --- ddl.dic | 16 +++++++--------- 1 file changed, 7 insertions(+), 9 deletions(-) diff --git a/ddl.dic b/ddl.dic index 9c7dd4e..2ffe218 100644 --- a/ddl.dic +++ b/ddl.dic @@ -10,7 +10,7 @@ data_DDL_DIC _dictionary.title DDL_DIC _dictionary.class Reference _dictionary.version 4.2.0 - _dictionary.date 2023-06-23 + _dictionary.date 2023-06-28 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/ddl.dic _dictionary.ddl_conformance 4.2.0 @@ -816,15 +816,13 @@ save_ save_dictionary_author.name _definition.id '_dictionary_author.name' - _definition.update 2023-06-02 + _definition.update 2023-06-28 _description.text ; - The name of an author of this dictionary. If there are multiple authors, - _dictionary_author.name is looped with _dictionary_author.address. - The family name(s), followed by a comma and including any - dynastic components, precedes the first name(s) or initial(s). - For authors with only one name, provide the full name without - abbreviation. + The name of an author of this dictionary. The family name(s), followed + by a comma and including any dynastic components, precedes the first + name(s) or initial(s). For authors with only one name, provide the full + name without abbreviation. ; _name.category_id dictionary_author _name.object_id name @@ -3006,7 +3004,7 @@ save_ by explicitly specifying that it adheres to the formal grammar provided in SemVer version 2.0.0. ; - 4.2.0 2023-06-23 + 4.2.0 2023-06-28 ; # Please update the date above and describe the change below until # ready for the next release From 69a6ff8d72ce62554e0ce06f3b6517d0eb1ba5ed Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 28 Jun 2023 13:39:14 +0800 Subject: [PATCH 4/5] Add `_exptl absorpt.coefficient_mu_su` (#431) Co-authored-by: Antanas Vaitkus --- cif_core.dic | 32 ++++++++++++++++++++++++++------ 1 file changed, 26 insertions(+), 6 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index b57fe9a..eadfff3 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -10,7 +10,7 @@ data_CORE_DIC _dictionary.title CORE_DIC _dictionary.class Instance _dictionary.version 3.3.0 - _dictionary.date 2023-06-19 + _dictionary.date 2023-06-25 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/cif_core.dic _dictionary.ddl_conformance 4.2.0 @@ -9890,16 +9890,16 @@ save_exptl_absorpt.coefficient_mu '_exptl_absorpt_coefficient_mu' '_exptl.absorpt_coefficient_mu' - _definition.update 2012-11-22 + _definition.update 2023-06-25 _description.text ; - Absorption coefficient mu calculated from the atomic content of + Linear absorption coefficient, μ, calculated from the atomic content of the cell, the density and the radiation wavelength. ; _name.category_id exptl_absorpt _name.object_id coefficient_mu - _type.purpose Number - _type.source Recorded + _type.purpose Measurand + _type.source Derived _type.container Single _type.contents Real _enumeration.range 0.0: @@ -9907,6 +9907,23 @@ save_exptl_absorpt.coefficient_mu save_ +save_exptl_absorpt.coefficient_mu_su + + _definition.id '_exptl_absorpt.coefficient_mu_su' + _definition.update 2023-06-25 + _description.text +; + Standard uncertainty of _exptl_absorpt.coefficient_mu. +; + _name.category_id exptl_absorpt + _name.object_id coefficient_mu_su + _name.linked_item_id '_exptl_absorpt.coefficient_mu' + _units.code reciprocal_millimetres + + _import.get [{'file':templ_attr.cif 'save':general_su}] + +save_ + save_exptl_absorpt.correction_t_max _definition.id '_exptl_absorpt.correction_T_max' @@ -27546,7 +27563,7 @@ save_ Changed the purpose of the _diffrn_radiation_wavelength.id data item from 'Encode' to 'Key'. ; - 3.3.0 2023-06-19 + 3.3.0 2023-06-25 ; # Please update the date above and describe the change below until # ready for the next release @@ -27578,4 +27595,7 @@ save_ units of several data items to 'unspecified'. Added the default value of '1_555' to the site symmetry data items. + + Redefined _exptl_absorpt.coefficient_mu as a derived measurand item. + Added the _exptl_absorpt.coefficient_mu_su data item. ; From dd24a6ca6f6cba46fe019066c06d167506adb73f Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 28 Jun 2023 13:59:22 +0800 Subject: [PATCH 5/5] Format enumeration ranges (#432) Format enumeration ranges to follow guidance in https://github.com/COMCIFS/comcifs.github.io/issues/19 --------- Co-authored-by: vaitkus --- cif_core.dic | 82 +++++++++++++++++++++++++------------------------- templ_attr.cif | 8 ++--- 2 files changed, 45 insertions(+), 45 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index eadfff3..79c45ee 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -619,7 +619,7 @@ save_cell.atomic_mass _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code dalton _method.purpose Evaluation _method.expression @@ -964,7 +964,7 @@ save_cell.reciprocal_angle_alpha _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.:180. + _enumeration.range 0.0:180.0 _units.code degrees _method.purpose Evaluation _method.expression @@ -1021,7 +1021,7 @@ save_cell.reciprocal_angle_beta _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.:180. + _enumeration.range 0.0:180.0 _units.code degrees _method.purpose Evaluation _method.expression @@ -1078,7 +1078,7 @@ save_cell.reciprocal_angle_gamma _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.:180. + _enumeration.range 0.0:180.0 _units.code degrees _method.purpose Evaluation _method.expression @@ -1133,7 +1133,7 @@ save_cell.reciprocal_length_a _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code reciprocal_angstroms _method.purpose Evaluation _method.expression @@ -1183,7 +1183,7 @@ save_cell.reciprocal_length_b _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code reciprocal_angstroms _method.purpose Evaluation _method.expression @@ -1233,7 +1233,7 @@ save_cell.reciprocal_length_c _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code reciprocal_angstroms _method.purpose Evaluation _method.expression @@ -4669,7 +4669,7 @@ save_diffrn_reflns.point_measured_fraction_max _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0:1.0 + _enumeration.range 0.0:1.0 _units.code none save_ @@ -5506,7 +5506,7 @@ save_diffrn_source.take_off_angle _type.source Assigned _type.container Single _type.contents Real - _enumeration.range 0:90 + _enumeration.range 0.0:90.0 _units.code degrees save_ @@ -5599,7 +5599,7 @@ save_diffrn_standards.decay_percent _type.source Derived _type.container Single _type.contents Real - _enumeration.range :100 + _enumeration.range :100.0 _units.code none loop_ @@ -5663,7 +5663,7 @@ save_diffrn_standards.interval_time _type.source Assigned _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code minutes save_ @@ -6637,7 +6637,7 @@ save_refln.intensity_calc _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code none _method.purpose Evaluation _method.expression @@ -6679,7 +6679,7 @@ save_refln.intensity_meas _type.source Recorded _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code none save_ @@ -6727,7 +6727,7 @@ save_refln.lp_factor _type.source Recorded _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code none save_ @@ -6767,7 +6767,7 @@ save_refln.phase_calc _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.:360. + _enumeration.range 0.0:360.0 _units.code degrees _method.purpose Evaluation _method.expression @@ -6813,7 +6813,7 @@ save_refln.phase_meas _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.:360. + _enumeration.range 0.0:360.0 _units.code degrees save_ @@ -7998,7 +7998,7 @@ save_reflns_shell.meani_over_sui_all _type.source Recorded _type.container Single _type.contents Real - _enumeration.range 0: + _enumeration.range 0.0: _units.code none save_ @@ -8029,7 +8029,7 @@ save_reflns_shell.meani_over_sui_gt _type.source Recorded _type.container Single _type.contents Real - _enumeration.range 0: + _enumeration.range 0.0: _units.code none save_ @@ -10574,7 +10574,7 @@ save_exptl_crystal.size_length _type.source Recorded _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code millimetres save_ @@ -10611,7 +10611,7 @@ save_exptl_crystal.size_max _type.source Recorded _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code millimetres save_ @@ -10648,7 +10648,7 @@ save_exptl_crystal.size_mid _type.source Recorded _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code millimetres save_ @@ -10685,7 +10685,7 @@ save_exptl_crystal.size_min _type.source Recorded _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code millimetres save_ @@ -10722,7 +10722,7 @@ save_exptl_crystal.size_rad _type.source Recorded _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code millimetres save_ @@ -12650,7 +12650,7 @@ save_geom_angle.value _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.:180. + _enumeration.range 0.0:180.0 _units.code degrees _method.purpose Evaluation _method.expression @@ -12798,7 +12798,7 @@ save_geom_bond.distance _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code angstroms _method.purpose Evaluation _method.expression @@ -12954,7 +12954,7 @@ save_geom_bond.valence _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code electrons save_ @@ -13088,7 +13088,7 @@ save_geom_contact.distance _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code angstroms _method.purpose Evaluation _method.expression @@ -13247,7 +13247,7 @@ save_geom_hbond.angle_dha _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.:180. + _enumeration.range 0.0:180.0 _units.code degrees _method.purpose Evaluation _method.expression @@ -13731,7 +13731,7 @@ save_geom_torsion.angle _type.source Derived _type.container Single _type.contents Real - _enumeration.range -180.:180. + _enumeration.range -180.0:180.0 _units.code degrees save_ @@ -14424,7 +14424,7 @@ save_model_site.radius_contact _type.source Derived _type.container Single _type.contents Real - _enumeration.range 1.: + _enumeration.range 1.0: _units.code angstroms _method.purpose Evaluation _method.expression @@ -14538,7 +14538,7 @@ save_valence_param.atom_1_valence _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code none save_ @@ -14579,7 +14579,7 @@ save_valence_param.atom_2_valence _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code none save_ @@ -14679,7 +14679,7 @@ save_valence_param.ro _type.source Assigned _type.container Single _type.contents Real - _enumeration.range 1.: + _enumeration.range 1.0: _units.code angstroms save_ @@ -19955,7 +19955,7 @@ save_atom_analytical.analyte_mass_percent _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.0:100. + _enumeration.range 0.0:100.0 _units.code none save_ @@ -20041,7 +20041,7 @@ save_atom_analytical.chemical_species_mass_percent _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.0:100. + _enumeration.range 0.0:100.0 _units.code none save_ @@ -23892,7 +23892,7 @@ save_atom_type.analytical_mass_percent _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.0:100. + _enumeration.range 0.0:100.0 _units.code none save_ @@ -24118,7 +24118,7 @@ save_atom_type.number_in_cell _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0: + _enumeration.range 0.0: _units.code none _method.purpose Evaluation _method.expression @@ -25221,7 +25221,7 @@ save_refine_diff.density_max _type.source Derived _type.container Single _type.contents Real - _enumeration.range -100.: + _enumeration.range -100.0: _method.purpose Definition _method.expression ; @@ -25288,7 +25288,7 @@ save_refine_diff.density_min _type.source Derived _type.container Single _type.contents Real - _enumeration.range :100. + _enumeration.range :100.0 _method.purpose Definition _method.expression ; @@ -25360,7 +25360,7 @@ save_refine_diff.density_rms _type.source Derived _type.container Single _type.contents Real - _enumeration.range -100.:100. + _enumeration.range -100.0:100.0 _method.purpose Definition _method.expression ; @@ -25645,7 +25645,7 @@ save_refine_ls.extinction_coef _type.source Derived _type.container Single _type.contents Real - _enumeration.range 0.: + _enumeration.range 0.0: _units.code none _description_example.case 3472(52) _description_example.detail 'Zachariasen coefficient r* = 0.347(5)e+04.' diff --git a/templ_attr.cif b/templ_attr.cif index 9875a8f..0c88435 100644 --- a/templ_attr.cif +++ b/templ_attr.cif @@ -258,7 +258,7 @@ save_cell_length _type.source Recorded _type.container Single _type.contents Real - _enumeration.range 1.: + _enumeration.range 1.0: _units.code angstroms save_ @@ -773,7 +773,7 @@ save_face_angle _type.source Recorded _type.container Single _type.contents Real - _enumeration.range -180.:180. + _enumeration.range -180.0:180.0 _units.code degrees save_ @@ -790,7 +790,7 @@ save_orient_angle _type.source Recorded _type.container Single _type.contents Real - _enumeration.range -180.:180. + _enumeration.range -180.0:180.0 _units.code degrees save_ @@ -808,7 +808,7 @@ save_diffr_angle _type.source Derived _type.container Single _type.contents Real - _enumeration.range -180.:180. + _enumeration.range -180.0:180.0 _units.code degrees save_