Introduce Bonded Residue Rotation Axes / UA Translation Axes - #397

Merged

ioanaapapa merged 16 commits into

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26-residue-bonded-axes

Jul 30, 2026

Commits on Jul 24, 2026

added new custom axes
ioanaapapa
committed
157f569

Commits on Jul 25, 2026

new bonded axes + residue group structure at UA level; updated docs to match
ioanaapapa
committed
e2b47b4

Commits on Jul 27, 2026

Commits on Jul 28, 2026

updated test_covariance_node and covariance node
ioanaapapa
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12f0612
new unit test
ioanaapapa
committed
6b81354
added covariance node unit test for multiple residue case
ioanaapapa
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59cb5fd
removed redundant code for when last heavy atom index is in the middle of chain; this is very unlikely unless atoms are purposelyindexed in a weird way
ioanaapapa
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72b87e0
added new unit tests for when residue backbone is composed of multiple heavy atoms
ioanaapapa
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64e71cb
added tests for _build_ua_vectors for when residue_group is formed of multiple residues
ioanaapapa
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0b30ccc
added get_UA_axes test to check raises for when rot axes fail but trans axes don't; one residue with multiple heavy atoms
ioanaapapa
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2bd5fbe

Commits on Jul 29, 2026

fixed comments and variable names
ioanaapapa
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357971e
fixed axes.py docstrings
ioanaapapa
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65ff3e3