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Added templates for modulated structure dictionary. #508
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Looks good overall.
However, additional semantic incompatibilities may become evident once these items are put to use in actual import statements.
_description_example.detail | ||
'.' 'no symmetry or translation to site' | ||
'4' '4th symmetry operation applied' | ||
'7_645' '7th symmetry position; +a on x, -b on y' |
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The '7_645' example may be incompatible with the provided definition since the translation part consists of only 3 elements (p = 3).
The definition states that:
The number 'p' must agree with (_cell_modulation_dimension + 3).
The _cell_modulation_dimension
is currently defined to have values in the range of 1..8, thus leaving the minimal p value at 4.
Also, having an example with at least 4 translations would be useful to showcases the difference from the conventional 3D symmetry code data item.
superspace coordinates. It must match a number given in | ||
_space_group_symop_ssg_id. 'm1...mp' refer to the translations | ||
that are subsequently applied to the symmetry-transformed | ||
coordinates to generate the atom used in calculating the angle. |
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The "used in calculating the angle" part here is probably a bit too specific. I assume that this save frame will also be imported by items that do not deal with angles, e.g. _geom_bond.site_ssg_symmetry_1.
Co-authored-by: Antanas Vaitkus <[email protected]>
Co-authored-by: Antanas Vaitkus <[email protected]>
Co-authored-by: Antanas Vaitkus <[email protected]>
Co-authored-by: Antanas Vaitkus <[email protected]>
Co-authored-by: Antanas Vaitkus <[email protected]>
Co-authored-by: Antanas Vaitkus <[email protected]>
Co-authored-by: Antanas Vaitkus <[email protected]>
The corresponding dictionary updates are now available as a pull request. |
loop_ | ||
_description_example.case | ||
_description_example.detail | ||
'.' 'no symmetry or translation to site' |
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'.' 'no symmetry or translation to site' | |
. 'no symmetry or translation to site' |
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The special value should not be quoted to distinguish it from a full stop. The same approach is taken in the 'site_symmetry' save frame.
_type.source Related | ||
_type.container Single | ||
_type.contents Integer | ||
|
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_enumeration.range 0: | |
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The '_cell_wave_vector.seq_id' is defined as having the enumeration range of [0. +inf) therefore the same should extend to the linked items.
P.S.: Judging from the usage examples the enumeration range should most likely be [1; +inf) for all of these items, but this point can be addressed in a separate issue.
These additional template blocks supplied by G Madariaga as part of modulated structure dictionary update.