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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
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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
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  4ab4534
- updated docstring
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  97f72a7
- updated docstring
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  6642547
- updated docstring
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  ec73995
- updated docstring
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  7a92916
- updated documentation to reflect terminal residue changes
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  11b68d5
- Merge branch 'main' into 399-terminal-residues. Update with latest changes from main
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  fc8a81f
Commits on Aug 26, 2026
- update unit tests + fix atom selection bug
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  5ff1611
- added edge cases for two points
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  648c5d0
- fix centre for 2 heavy atoms situation
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  e0272a8
Commits on Aug 27, 2026
- added edge case unit test
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  127c097
- unit tests for edge cases
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  2ea2de5
- Merge branch 'main' into 399-terminal-residues before terminal residues PR
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  af6daa2
- changed sign of x axis for consistency with non-terminal residues
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  95dce27
Commits on Sep 2, 2026
- correct average_other_atoms in get_residue_axes
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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
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  1b6bf1a
Commits on Sep 7, 2026
- updated unit tests
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  263a628
- Merge branch 'main' into 399-terminal-residues
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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
  committed
  a100eb4
- updated docstring
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  d38a05f
- updated docstring
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  a6c5e38
- updated docstring
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  c15dc76
- updated docstring
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  b78ec32
- updated docstring
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  ebbf75e
- updated docstring
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  d035d9e
- updated docstring
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  b9e63b7
- updated documentation to reflect terminal residue changes
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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
  committed
  c6cba70
- added edge case unit test
  ioanaapapa
  committed
  8fd9a48
- unit tests for edge cases
  ioanaapapa
  committed
  45719ea
- changed sign of x axis for consistency with non-terminal residues
  ioanaapapa
  committed
  994b953
- correct average_other_atoms in get_residue_axes
  ioanaapapa
  committed
  3b1faf6
- introduced get_terminal_axes and get_non_terminal_axes functions called from get_residue_axes and get_UA_axes
  ioanaapapa
  committed
  64e0829
- updated unit tests
  ioanaapapa
  committed
  d6e5964
- fix test_get_UA_axes_raises_when_only_rot_axes_fail and remove debugging print statement
  ioanaapapa
  committed
  ec5d4df
- fixed calling get_custom_axes in get_non_terminal_axes and get_terminal_axes
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  fe1fd2e
- fixed calling get_custom_axes in get_non_terminal_axes and get_terminal_axes
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  e39c3d7
- updated unit tests
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  6669332
Commits on Sep 15, 2026
- tidied up docstrings
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  51b3e30
- ValueError is raises when axes can't be scaled
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  266d859
- added test for ValueError in get_residue_custom_axes
  ioanaapapa
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  49565ef
- remove duplicate heavy atom selection
  ioanaapapa
  committed
  2b617f1

Commits

Commits on Aug 17, 2026

Commits on Aug 25, 2026

Commits on Aug 26, 2026

Commits on Aug 27, 2026

Commits on Sep 2, 2026

Commits on Sep 3, 2026

Commits on Sep 7, 2026

Commits on Sep 14, 2026

Commits on Sep 15, 2026