Align CodeEntropy with entropy methods used in 2019 paper - #267

Merged

jkalayan merged 23 commits into

mainfrom

Feb 5, 2026

Commits on Jan 27, 2026

add modified UA-rovib, modified RES-rovib and dimensions in universe ops
jkalayan
committed
5d65da5

Commits on Jan 30, 2026

add combined FTmatrices, match UA bonded axes to Jon's code, comment out Sconf calcs for speedier testing
jkalayan
committed
993f827
add arg to choose between axes schemes
jkalayan
committed
316f8d4

Commits on Feb 2, 2026

Merge remote-tracking branch 'origin/main' into UArovib-fix
jkalayan
committed
612b5d0
uncomment Sconf calcs
jkalayan
committed
e4a41f4
match main line space
jkalayan
committed
3a8295b
remove redundant axes methods
jkalayan
committed
8a6ecdd
fix unit tests within `test_entropy.py` in relation to changes within PR #267
harryswift01
committed
5d076f1
fix unit tests within `test_levels.py` in relation to changes within PR #267
harryswift01
committed
59c9399
fix unit tests within `test_mda_universe_operations.py` in relation to changes within PR #267
harryswift01
committed
9bcaa37

Commits on Feb 4, 2026

unwrap/make whole molecules for MOI, COM and PA calcs
jkalayan
committed
5340484
Merge branch 'UArovib-fix' of https://github.com/CCPBioSim/CodeEntropy into UArovib-fix
jkalayan
committed
ae5da4a
remove unused calcs
jkalayan
committed
0f4d218
update docs
jkalayan
committed
63183fd
Merge remote-tracking branch 'origin/main' into UArovib-fix
harryswift01
committed
8190c8a
fix unit tests within `test_axes.py` in relation to PR #267
harryswift01
committed
7209969
fix unit tests within `test_levels.py` in relation to PR #267
harryswift01
committed
1278269
fix sorting bug in `get_vanilla_axes` moment of inertia
harryswift01
committed
658e276
reduce tolerance within `test_conformational_entropy_calculation`
harryswift01
committed
d4f5924