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Sort models from previous module by score in caprieval #234

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merged 2 commits into from
Dec 29, 2021
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@rvhonorato rvhonorato commented Dec 29, 2021

This PR fixes #232 in which the wrong model would be selected if the previous module had not sorted it. Now it sorts by score regardless of the previous module sorting;

[2021-12-29 15:07:32,444 __init__ INFO] Running [caprieval] module
[2021-12-29 15:07:32,445 __init__ INFO] [caprieval] No reference was given. Using the structure with the lowest score from previous step

####

             model                   rank     score     irmsd      fnat     lrmsd    ilrmsd
01_rigidbody/rigidbody_13.pdb           1   -41.931     0.000     1.000     0.000     0.000
01_rigidbody/rigidbody_19.pdb           2   -41.111     0.040     1.000     0.132     0.124
01_rigidbody/rigidbody_11.pdb           3   -41.084     0.070     1.000     0.231     0.223
01_rigidbody/rigidbody_1.pdb            4   -39.312     0.136     0.944     0.441     0.420
01_rigidbody/rigidbody_14.pdb           5   -39.308     0.131     0.944     0.432     0.392

@rvhonorato rvhonorato added the bug Something isn't working label Dec 29, 2021
@rvhonorato rvhonorato self-assigned this Dec 29, 2021
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codecov-commenter commented Dec 29, 2021

Codecov Report

Merging #234 (e12b216) into main (4f0826d) will decrease coverage by 0.02%.
The diff coverage is 0.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main     #234      +/-   ##
==========================================
- Coverage   36.36%   36.34%   -0.03%     
==========================================
  Files          43       43              
  Lines        2747     2749       +2     
==========================================
  Hits          999      999              
- Misses       1748     1750       +2     
Impacted Files Coverage Δ
src/haddock/modules/analysis/caprieval/__init__.py 22.22% <0.00%> (-0.86%) ⬇️

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Perfect.

@joaomcteixeira joaomcteixeira merged commit 8adf09e into main Dec 29, 2021
@joaomcteixeira joaomcteixeira added the m|caprieval Improvements in caprieval module label Jan 7, 2022
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caprieval does not take the best ranked model as reference
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