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Update symmform item descriptions followings comments given in issue C…
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…OMCIFS#67.

The symmform symbolic expression description part was copied from the
definition of `_atom_site_moment_Fourier_param.cos_symmform` and adapted to
better reflect the syntax of each individual item.
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vaitkus committed Feb 6, 2024
1 parent 6abf3fb commit a8e739b
Showing 1 changed file with 103 additions and 31 deletions.
134 changes: 103 additions & 31 deletions cif_mag.dic
Original file line number Diff line number Diff line change
Expand Up @@ -1268,20 +1268,30 @@ save_atom_site_moment_fourier_param.cos_symmform
_definition.update 2024-02-05
_description.text
;
A symbolic expression that indicates the symmetry-restricted form of
this modulation component for the affected Wyckoff site. The
expression can include a zero, a symbol, or a symbol
multiplied ('*') by a numerical prefactor. An allowed symbol is a
string that contains the following parts. (1) The 1st character
is "m" for magnetic. (2) The 2nd character is one of "x", "y", or
"z", to indicate the magnetic component to be modulated. (3) The
3rd character is one of "m" for modulus, "p" for phase, "c" for
cosine, or "s" for sine. (4) The 4th character is an integer that
indicates the modulation vector. To use the same symbol with modulation
components belonging to symmetry related axes and/or wave vectors,
is to point out symmetry relationships amongst them. Obviously,
modulation components belonging to symmetry-distinct atoms,
axes, or wave vectors cannot be related by symmetry.
A symbolic expression that indicates the symmetry-restricted form of this
modulation component for the affected Wyckoff site.

For a given magnetic vector component of the modulation corresponding to
given propagation vector, symmetry constraints require the cosine part to
be proportional to one of the independent cosine or sine parameters of the
modulation. The value of this item indicates both the independent parameter
and the proportionality constant, which may be zero.

The expression can include a zero, a symbol, or a symbol multiplied ('*')
by a numerical prefactor. An allowed symbol is a string that contains the
following parts:

(1) The 1st character is "m" for magnetic.
(2) The 2nd character is one of "x", "y", or "z", to indicate the magnetic
component to be modulated.
(3) The 3rd character is either "c" for cosine or "s" for sine.
(4) The 4th character is an integer that indicates the modulation vector.

To use the same symbol with modulation components belonging to symmetry
related axes and/or wave vectors, is to point out symmetry relationships
amongst them. Obviously, modulation components belonging to
symmetry-distinct atoms, axes, or wave vectors cannot be related by
symmetry.

See also the example given for the ATOM_SITE_MOMENT_FOURIER_PARAM category.

Expand Down Expand Up @@ -1384,9 +1394,30 @@ save_atom_site_moment_fourier_param.modulus_symmform
_definition.update 2024-02-05
_description.text
;
See the description of the _atom_site_moment_Fourier_param.cos_symmform
data item and the example given for the ATOM_SITE_MOMENT_FOURIER_PARAM
category.
A symbolic expression that indicates the symmetry-restricted form of this
modulation component for the affected Wyckoff site.

For a given magnetic vector component of the modulation corresponding to
given propagation vector, symmetry constraints require the modulus to either
be zero or equal to one of the independent moduli of the modulation. The
value of this item indicates both the independent modulus and the
proportionality constant.

The expression can include a zero, a symbol, or a symbol multiplied ('*')
by a numerical prefactor. An allowed symbol is a string that contains the
following parts:

(1) The 1st character is "m" for magnetic.
(2) The 2nd character is one of "x", "y", or "z", to indicate the magnetic
component to be modulated.
(3) The 3rd character is one of "m" for modulus.
(4) The 4th character is an integer that indicates the modulation vector.

To use the same symbol with modulation components belonging to symmetry
related axes and/or wave vectors, is to point out symmetry relationships
amongst them. Obviously, modulation components belonging to
symmetry-distinct atoms, axes, or wave vectors cannot be related by
symmetry.
;
_name.category_id atom_site_moment_Fourier_param
_name.object_id modulus_symmform
Expand Down Expand Up @@ -1459,9 +1490,32 @@ save_atom_site_moment_fourier_param.phase_symmform
_definition.update 2024-02-05
_description.text
;
See the description of the _atom_site_moment_Fourier_param.cos_symmform
data item and the example given for the ATOM_SITE_MOMENT_FOURIER_PARAM
category.
A symbolic expression that indicates the symmetry-restricted form of this
modulation component for the affected Wyckoff site.

For a given magnetic vector component of the modulation corresponding to
given propagation vector, symmetry constraints require the phase to be a
linear function of one of the independent phases of the modulation. The
value of this item indicates both the slope (must be +1, 0, or -1) and
the intercept of this linear function.

The expression can include a symbol, a numeric intercept constant, or a
combination of the two in which the symbol is followed by the signed
constant. The symbol must be prefixed by a minus sign ('-') when the slope
is -1, and must be omitted when the slope is 0. An allowed symbol is a
string that contains the following parts:

(1) The 1st character is "m" for magnetic.
(2) The 2nd character is one of "x", "y", or "z", to indicate the magnetic
component to be modulated.
(3) The 3rd character is "p" for phase.
(4) The 4th character is an integer that indicates the modulation vector.

To use the same symbol with modulation components belonging to symmetry
related axes and/or wave vectors, is to point out symmetry relationships
amongst them. Obviously, modulation components belonging to
symmetry-distinct atoms, axes, or wave vectors cannot be related by
symmetry.
;
_name.category_id atom_site_moment_Fourier_param
_name.object_id phase_symmform
Expand All @@ -1486,15 +1540,10 @@ save_atom_site_moment_fourier_param.phase_symmform
Equal to the phase of the x component of the magnetic vector amplitude
of modulation identified by numeric code 2.
;
-0.38110*mzp1
-myp3+15.01938
;
Equal to -0.38110 times the phase of the z component of the magnetic
vector amplitude of modulation identified by numeric code 1.
;
180-myp3
;
Equal to 180 degrees minus the phase of the y component of the magnetic
vector amplitude of modulation identified by numeric code 3.
Equal to 15.01938 degrees minus the phase of the y component of the
magnetic vector amplitude of modulation identified by numeric code 3.
;

save_
Expand Down Expand Up @@ -1534,9 +1583,32 @@ save_atom_site_moment_fourier_param.sin_symmform
_definition.update 2024-02-05
_description.text
;
See the description of the _atom_site_moment_Fourier_param.cos_symmform
data item and the example given for the ATOM_SITE_MOMENT_FOURIER_PARAM
category.
A symbolic expression that indicates the symmetry-restricted form of this
modulation component for the affected Wyckoff site.

For a given magnetic vector component of the modulation corresponding to
given propagation vector, symmetry constraints require the sine part to be
proportional to one of the independent cosine or sine parameters of the
modulation. The value of this item indicates both the independent parameter
and the proportionality constant, which may be zero.

The expression can include a zero, a symbol, or a symbol multiplied ('*')
by a numerical prefactor. An allowed symbol is a string that contains the
following parts:

(1) The 1st character is "m" for magnetic.
(2) The 2nd character is one of "x", "y", or "z", to indicate the magnetic
component to be modulated.
(3) The 3rd character is either "c" for cosine or "s" for sine.
(4) The 4th character is an integer that indicates the modulation vector.

To use the same symbol with modulation components belonging to symmetry
related axes and/or wave vectors, is to point out symmetry relationships
amongst them. Obviously, modulation components belonging to
symmetry-distinct atoms, axes, or wave vectors cannot be related by
symmetry.

See also the example given for the ATOM_SITE_MOMENT_FOURIER_PARAM category.
;
_name.category_id atom_site_moment_Fourier_param
_name.object_id sin_symmform
Expand Down

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