Residue rotation and UA translation axes for terminal residues - #416

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ioanaapapa merged 52 commits into

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399-terminal-residues

Sep 21, 2026

Commits on Aug 17, 2026

tried a coordinate system for terminal residue using average of bonded atoms + average of all other heavy atoms in resid
ioanaapapa
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8812709

Commits on Aug 25, 2026

updated docstring
ioanaapapa
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578b596
updated docstring
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391f32a
updated docstring
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8934242
updated docstring
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10b9eda
updated docstring
ioanaapapa
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4ab4534
updated docstring
ioanaapapa
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97f72a7
updated docstring
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6642547
updated docstring
ioanaapapa
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ec73995
updated docstring
ioanaapapa
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7a92916
updated documentation to reflect terminal residue changes
ioanaapapa
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11b68d5
Merge branch 'main' into 399-terminal-residues. Update with latest changes from main
ioanaapapa
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fc8a81f

Commits on Aug 26, 2026

update unit tests + fix atom selection bug
ioanaapapa
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5ff1611
added edge cases for two points
ioanaapapa
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648c5d0
fix centre for 2 heavy atoms situation
ioanaapapa
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e0272a8

Commits on Aug 27, 2026

Commits on Sep 2, 2026

correct average_other_atoms in get_residue_axes
ioanaapapa
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c01d650

Commits on Sep 3, 2026

introduced get_terminal_axes and get_non_terminal_axes functions called from get_residue_axes and get_UA_axes
ioanaapapa
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1b6bf1a

Commits on Sep 7, 2026

updated unit tests
ioanaapapa
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263a628
Merge branch 'main' into 399-terminal-residues
ioanaapapa
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38e6154
fix test_get_UA_axes_raises_when_only_rot_axes_fail and remove debugging print statement
ioanaapapa
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07b11d6

Commits on Sep 14, 2026

tried a coordinate system for terminal residue using average of bonded atoms + average of all other heavy atoms in resid
ioanaapapa
committed
bff0604
updated docstring
ioanaapapa
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12a830f
updated docstring
ioanaapapa
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a100eb4
updated docstring
ioanaapapa
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d38a05f
updated docstring
ioanaapapa
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a6c5e38
updated docstring
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c15dc76
updated docstring
ioanaapapa
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b78ec32
updated docstring
ioanaapapa
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ebbf75e
updated docstring
ioanaapapa
committed
d035d9e
updated docstring
ioanaapapa
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b9e63b7
updated documentation to reflect terminal residue changes
ioanaapapa
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ff71a8e
update unit tests + fix atom selection bug
ioanaapapa
committed
af99a79
added edge cases for two points
ioanaapapa
committed
3681d69
fix centre for 2 heavy atoms situation
ioanaapapa
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c6cba70
added edge case unit test
ioanaapapa
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8fd9a48
unit tests for edge cases
ioanaapapa
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45719ea
changed sign of x axis for consistency with non-terminal residues
ioanaapapa
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994b953
correct average_other_atoms in get_residue_axes
ioanaapapa
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3b1faf6
introduced get_terminal_axes and get_non_terminal_axes functions called from get_residue_axes and get_UA_axes
ioanaapapa
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64e0829
updated unit tests
ioanaapapa
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d6e5964
fix test_get_UA_axes_raises_when_only_rot_axes_fail and remove debugging print statement
ioanaapapa
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ec5d4df
fixed calling get_custom_axes in get_non_terminal_axes and get_terminal_axes
ioanaapapa
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fe1fd2e
fixed calling get_custom_axes in get_non_terminal_axes and get_terminal_axes
ioanaapapa
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e39c3d7
updated unit tests
ioanaapapa
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6669332

Commits on Sep 15, 2026