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Residue Bonded Axes #319

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Residue Bonded Axes #319

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9920253
data_container at UA level is now formed of a residue group and custo…
ioanaapapa Mar 12, 2026
4e230ec
update from main
ioanaapapa Mar 17, 2026
f1de766
added new functions to find custom backbone
ioanaapapa Mar 25, 2026
aa9a523
match backbone of last residue to that of previous residue
ioanaapapa Mar 31, 2026
138e770
fix getting name of second to last terminal atom
ioanaapapa Mar 31, 2026
9e1a3b0
fix getting name of second to last terminal atom
ioanaapapa Mar 31, 2026
3fba88e
fix getting backbone for last residue
ioanaapapa Mar 31, 2026
e3f4eaf
backbone is now returned as MDAnalysis atom group; backbone COM is us…
ioanaapapa Apr 1, 2026
c2c1e2a
Merge branch 'main' into 26-residue-bonded-axes
ioanaapapa Apr 15, 2026
a366d9a
draft new function to compute residue axes independent of residue nei…
ioanaapapa Apr 17, 2026
bd9d6f6
residue rotation axes are determined from center of rotation + two ed…
ioanaapapa Apr 17, 2026
ca38da3
Merge branch 'main' into 26-residue-bonded-axes
ioanaapapa Apr 20, 2026
11b726c
tidied up
ioanaapapa Apr 22, 2026
d989636
tidied up
ioanaapapa Apr 22, 2026
b5340fc
Merge branch 'main' into 26-residue-bonded-axes
ioanaapapa Apr 22, 2026
9d7948b
corrections to get_residue_custom_axes
ioanaapapa Apr 22, 2026
64a5187
removed debugging print statements
ioanaapapa Apr 22, 2026
95f937b
fix for molecules with only one residue
ioanaapapa Apr 24, 2026
98a3987
deleted commented out old code
ioanaapapa Apr 24, 2026
2b2b3a9
changed UA axes tests to include new parameter relevant for new UA axes
ioanaapapa Apr 24, 2026
aebbd48
fix for building ua bead when customised_axes False and UA trans axes…
ioanaapapa Apr 24, 2026
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