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make descriptions go up to the 80 character mark
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Feel free to revert this commit. I'm not completely wedded to it.
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@rowlesmr
rowlesmr committed Jun 2, 2023
1 parent 9192e08 commit f03e6ab
Showing 1 changed file with 78 additions and 83 deletions.
161 changes: 78 additions & 83 deletions templ_attr.cif
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Original file line number Diff line number Diff line change
Expand Up @@ -26,23 +26,21 @@ save_atom_site_label
_definition.update 2021-10-25
_description.text
;
This label is a unique identifier for a particular site in the
asymmetric unit of the crystal unit cell. It is made up of
components, _atom_site.label_component_0 to *_6, which may be
specified as separate data items. Component 0 usually matches one
of the specified _atom_type.symbol codes. This is not mandatory
if an _atom_site.type_symbol item is included in the atom site
list. The _atom_site.type_symbol always takes precedence over
an _atom_site.label in the identification of the atom type. The
label components 1 to 6 are optional, and normally only
components 0 and 1 are used. Note that components 0 and 1 are
concatenated, while all other components, if specified, are
separated by an underline character. Underline separators are
only used if higher-order components exist. If an intermediate
component is not used it may be omitted provided the underline
separators are inserted. For example the label 'C233__ggg' is
acceptable and represents the components C, 233, '', and ggg.
Each label may have a different number of components.
This label is a unique identifier for a particular site in the asymmetric
unit of the crystal unit cell. It is made up of components,
_atom_site.label_component_0 to *_6, which may be specified as separate
data items. Component 0 usually matches one of the specified
_atom_type.symbol codes. This is not mandatory if an _atom_site.type_symbol
item is included in the atom site list. The _atom_site.type_symbol always
takes precedence over an _atom_site.label in the identification of the atom
type. The label components 1 to 6 are optional, and normally only
components 0 and 1 are used. Note that components 0 and 1 are concatenated,
while all other components, if specified, are separated by an underline
character. Underline separators are only used if higher-order components
exist. If an intermediate component is not used it may be omitted provided
the underline separators are inserted. For example the label 'C233__ggg' is
acceptable and represents the components C, 233, '', and ggg. Each label
may have a different number of components.
;
_type.purpose Encode
_type.source Assigned
Expand Down Expand Up @@ -81,8 +79,8 @@ save_atom_site_id
_definition.update 2021-10-25
_description.text
;
This label is a unique identifier for a particular site in the
asymmetric unit of the crystal unit cell.
This label is a unique identifier for a particular site in the asymmetric
unit of the crystal unit cell.
;
_name.linked_item_id '_atom_site.label'
_type.purpose Link
Expand All @@ -97,8 +95,8 @@ save_rho_coeff
_definition.update 2021-03-01
_description.text
;
Specifies a multipole population coefficients P(l,m) for
the atom identified in atom_rho_multipole.atom_label.
Specifies a multipole population coefficients P(l,m) for the atom
identified in atom_rho_multipole.atom_label.
;
_type.purpose Measurand
_type.source Derived
Expand Down Expand Up @@ -131,10 +129,10 @@ save_rho_slater
_definition.update 2023-01-13
_description.text
;
Items used when the radial dependence of the valence
electron density, R(kappa'(l),l,r), of the atom specified in
atom_rho_multipole.atom_label is expressed as a Slater-type
function [Hansen & Coppens (1978), equation (3)]
Items used when the radial dependence of the valence electron density,
R(kappa'(l),l,r), of the atom specified in _atom_rho_multipole.atom_label
is expressed as a Slater-type function; see
[Hansen & Coppens (1978), equation (3)]
;
_type.purpose Measurand
_type.source Derived
Expand Down Expand Up @@ -180,8 +178,8 @@ save_ms_index
_definition.update 2014-06-27
_description.text
;
Additional Miller indices needed to write the reciprocal vector
in the definition of _diffrn_refln_index.m_list,
Additional Miller indices needed to write the reciprocal vector in the
definition of _diffrn_refln_index.m_list,
_diffrn_standard_refln.index_m_list, _exptl_crystal_face.index_m_list.
;
_type.purpose Number
Expand Down Expand Up @@ -331,9 +329,9 @@ save_cartn_coord
_definition.update 2012-05-07
_description.text
;
The atom site coordinates in angstroms specified according to a
set of orthogonal Cartesian axes related to the cell axes as
specified by the _atom_sites_Cartn_transform.axes description.
The atom site coordinates in angstroms specified according to a set of
orthogonal Cartesian axes related to the cell axes as specified by the
_atom_sites_Cartn_transform.axes description.
;
_type.purpose Measurand
_type.source Derived
Expand All @@ -348,10 +346,9 @@ save_cartn_coord_su
_definition.update 2014-06-08
_description.text
;
Standard uncertainty values of the atom site coordinates
in angstroms specified according to a
set of orthogonal Cartesian axes related to the cell axes as
specified by the _atom_sites_Cartn_transform.axes description.
Standard uncertainty values of the atom site coordinates, in angstroms,
specified according to a set of orthogonal Cartesian axes related to the
cell axes as specified by the _atom_sites_Cartn_transform.axes description.
;
_type.purpose SU
_type.source Derived
Expand Down Expand Up @@ -381,8 +378,8 @@ save_fract_coord_su
_definition.update 2014-06-08
_description.text
;
Standard uncertainty value of the atom site coordinates
as fractions of the cell length values.
Standard uncertainty value of the atom site coordinates as fractions of the
cell length values.
;
_type.purpose SU
_type.source Derived
Expand All @@ -397,20 +394,20 @@ save_label_component
_definition.update 2021-10-21
_description.text
;
Component_0 is normally a code which matches identically with
one of the _atom_type.symbol codes. If this is the case then the
rules governing the _atom_type.symbol code apply. If, however,
the data item _atom_site.type_symbol is also specified in the
atom site list, component 0 need not match this symbol or adhere
to any of the _atom_type.symbol rules.
Component_1 is referred to as the "atom number". When component 0
is the atom type code, it is used to number the sites with the
same atom type. This component code must start with at least one
digit which is not followed by a + or - sign (to distinguish it
from the component 0 rules).
Components_2 to 6 contain the identifier, residue, sequence,
asymmetry identifier and alternate codes, respectively. These
codes may be composed of any characters except an underline.
Component_0 is normally a code which matches identically with one of the
_atom_type.symbol codes. If this is the case then the rules governing the
_atom_type.symbol code apply. If, however, the data item
_atom_site.type_symbol is also specified in the atom site list, component 0
need not match this symbol or adhere to any of the _atom_type.symbol rules.

Component_1 is referred to as the "atom number". When component 0 is the
atom type code, it is used to number the sites with the same atom type.
This component code must start with at least one digit which is not
followed by a + or - sign (to distinguish it from the component 0 rules).

Components_2 to 6 contain the identifier, residue, sequence, asymmetry
identifier and alternate codes, respectively. These codes may be composed
of any characters except an underline.
;
_type.purpose Encode
_type.source Assigned
Expand Down Expand Up @@ -482,8 +479,8 @@ save_ncs_matrix_ij
_definition.update 2021-03-01
_description.text
;
The [I][J] element of the 3x3 matrix component of a
non-crystallographic symmetry operation.
The [I][J] element of the 3x3 matrix component of a non-crystallographic
symmetry operation.
;
_type.purpose Number
_type.source Derived
Expand Down Expand Up @@ -596,8 +593,8 @@ save_aniso_bij2
_definition.update 2014-06-12
_description.text
;
The [I][J] tdf elements define the overall anisotropic
displacement model if one was refined for this structure.
The [I][J] tdf elements define the overall anisotropic displacement model
if one was refined for this structure.
;
_type.purpose Number
_type.source Derived
Expand All @@ -612,10 +609,10 @@ save_aniso_bij_su
_definition.update 2021-03-18
_description.text
;
These are the standard uncertainty values (SU) for the standard
form of the B^ij^ anisotropic atomic displacement components (see
aniso_BIJ). Because these values are TYPE measurand, the su values
may in practice be auto generated as part of the B^ij^ calculation.
These are the standard uncertainty values (SU) for the standard form of the
B^ij^ anisotropic atomic displacement components (see aniso_bij). Because
these values are TYPE measurand, the su values may in practice be auto
generated as part of the B^ij^ calculation.
;
_type.purpose SU
_type.source Derived
Expand All @@ -639,8 +636,8 @@ save_aniso_betaij

The unique elements of the real symmetric matrix are entered by row.

The IUCr Commission on Nomenclature recommends against the use
of \b for reporting atomic displacement parameters; U is preferred [1].
The IUCr Commission on Nomenclature recommends against the use of \b for
reporting atomic displacement parameters; U is preferred [1].

Note that U^ij^ = \b^ij^/(2 pi^2^ a*~i~ a*~j~) = B^ij^/(8 pi^2^) [1].

Expand All @@ -659,10 +656,10 @@ save_aniso_betaij_su
_definition.update 2023-02-15
_description.text
;
These are the standard uncertainty values (SU) for the standard
form of the \b^ij^ anisotropic atomic displacement components (see
aniso_betaIJ). Because these values are TYPE measurand, the su values
may in practice be auto generated as part of the \b^ij^ calculation.
These are the standard uncertainty values (SU) for the standard form of the
\b^ij^ anisotropic atomic displacement components (see aniso_betaij).
Because these values are TYPE measurand, the su values may in practice be
auto generated as part of the \b^ij^ calculation.
;
_type.purpose SU
_type.source Derived
Expand Down Expand Up @@ -707,10 +704,10 @@ save_aniso_uij_su
_definition.update 2021-03-18
_description.text
;
These are the standard uncertainty values (SU) for the standard
form of the U^ij^ anisotropic atomic displacement components (see
aniso_UIJ). Because these values are TYPE measurand, the su values
may in practice be auto generated as part of the U^ij^ calculation.
These are the standard uncertainty values (SU) for the standard form of the
U^ij^ anisotropic atomic displacement components (see aniso_uij). Because
these values are TYPE measurand, the su values may in practice be auto
generated as part of the U^ij^ calculation.
;
_type.purpose SU
_type.source Derived
Expand All @@ -734,8 +731,8 @@ save_cromer_mann_coeff
_definition.update 2012-11-29
_description.text
;
The set of data items used to define Cromer-Mann coefficients
for generation of X-ray scattering factors.
The set of data items used to define Cromer-Mann coefficients for
generation of X-ray scattering factors.

Ref: International Tables for X-ray Crystallography, Vol. IV
(1974) Table 2.2B
Expand All @@ -756,8 +753,8 @@ save_hi_ang_fox_coeffs
_definition.update 2012-11-29
_description.text
;
The set of data items used to define Fox et al. coefficients
for generation of high angle (s >2.0) X-ray scattering factors.
The set of data items used to define Fox et al. coefficients for generation
of high angle (s > 2.0) X-ray scattering factors.

Ref: International Tables for Crystallography, Vol. C
(1991) Table 6.1.1.5
Expand Down Expand Up @@ -791,8 +788,8 @@ save_orient_matrix
_definition.update 2012-05-07
_description.text
;
The set of data items which specify the elements of the matrix of
the orientation of the crystal axes to the diffractometer goniometer.
The set of data items which specify the elements of the matrix of the
orientation of the crystal axes to the diffractometer goniometer.
;
_type.purpose Number
_type.source Recorded
Expand All @@ -807,9 +804,8 @@ save_transf_matrix
_definition.update 2012-05-07
_description.text
;
The set of data items which specify the elements of the matrix
used to transform the reflection indices _diffrn_refln.hkl
into _refln.hkl.
The set of data items which specify the elements of the matrix used to
transform the reflection indices _diffrn_refln.hkl into _refln.hkl.
;
_type.purpose Number
_type.source Recorded
Expand All @@ -824,9 +820,9 @@ save_face_angle
_definition.update 2013-04-15
_description.text
;
Diffractometer angle setting when the perpendicular to the specified
crystal face is aligned along a specified direction (e.g. the
bisector of the incident and reflected beams in an optical goniometer.
Diffractometer angle setting when the perpendicular to the specified crystal
face is aligned along a specified direction (e.g. the bisector of the
incident and reflected beams in an optical goniometer.
;
_type.purpose Measurand
_type.source Recorded
Expand Down Expand Up @@ -877,9 +873,8 @@ save_display_colour
_definition.update 2019-01-09
_description.text
;
Integer value between 0 and 255 giving the intensity of a
specific colour component (red, green or blue) for the RGB
display colour code.
Integer value between 0 and 255 giving the intensity of a specific colour
component (red, green or blue) for the RGB display colour code.
;
_type.purpose Number
_type.source Recorded
Expand Down

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