Closed JBGreisman closed 2 years ago
Merging #177 (00b7943) into main (f634ed1) will increase coverage by
0.00%
. The diff coverage is100.00%
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## main #177 +/- ##
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Coverage 98.31% 98.32%
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Files 44 44
Lines 1724 1731 +7
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+ Hits 1695 1702 +7
Misses 29 29
Flag | Coverage Δ | |
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unittests | 98.32% <100.00%> (+<0.01%) |
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Impacted Files | Coverage Δ | |
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reciprocalspaceship/utils/__init__.py | 100.00% <100.00%> (ø) |
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reciprocalspaceship/utils/symmetry.py | 100.00% <100.00%> (ø) |
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Based on the routine implemented in
is_polar()
, it's also possible to return which of the cell axes in a given spacegroup are polar (permit continuous origin shifts). This is implemented here asrs.utils.polar_axes()
with the following call signature:polar_axes(spacegroup) --> List(3) of bools
For example:
One implementation decision was to only support hexagonal Bravais lattices for the relevant "R 3" trigonal space groups. This decision is made so that it is clear that the function returns polar axes corresponding to the a, b, and c-axes, and not the a', b', c' corresponding to the rhombohedral setting. The supported hexagonal case is the reference setting for these spacegroups, so I think this is a reasonable design choice. To avoid confusion, a ValueError is raised when such space groups are given with a rhombohedral setting.
The code is tested against all applicable spacegroup settings in
sgtbx
using theis_allowed_origin_shift()
method.