Add option to sort-by in caprieval

[rvhonorato]

This is a remake of #182, now in pure-python implementation since we should not use pandas which again closes #153.

[amjjbonvin]

Shouldn't the default.cfg file of the module reflect the sorting option? There must be a parameter for it.

[joaomcteixeira]

I am reviewing the PR still

[rvhonorato]

Shouldn't the default.cfg file of the module reflect the sorting option? There must be a parameter for it.

I've added these two parameters, is that what you mean?

sortby = 'score'
ascending = true

[amjjbonvin]

Yes - all fine - I though I had deleted this comment :-)

[codecov-commenter]

Codecov Report

Merging #185 (8a70292) into main (34a5986) will decrease coverage by 0.05%.
The diff coverage is 2.43%.

❗ Current head 8a70292 differs from pull request most recent head 3b4f850. Consider uploading reports for the commit 3b4f850 to get more accurate results

@@            Coverage Diff             @@
##             main     #185      +/-   ##
==========================================
- Coverage   41.09%   41.04%   -0.06%     
==========================================
  Files          41       41              
  Lines        2280     2283       +3     
==========================================
  Hits          937      937              
- Misses       1343     1346       +3     

Impacted Files	Coverage Δ
src/haddock/modules/analysis/caprieval/__init__.py	11.78% <2.43%> (-0.13%)	⬇️

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[joaomcteixeira]

Cool sort implementation Rodrigo. I know it is an extra effort but very easily we removed the need for pandas. I gave it a stylish touch to the table:

             model                  score     irmsd      fnat     lrmsd    ilrmsd
01_rigidbody/rigidbody_9.pdb      -29.179     6.988     0.110    16.523     6.787
01_rigidbody/rigidbody_11.pdb     -28.741     6.962     0.110    16.497     6.776
01_rigidbody/rigidbody_3.pdb       21.658    20.290     0.027    48.668    19.170
01_rigidbody/rigidbody_6.pdb      -26.634     7.404     0.027    13.514     6.896
01_rigidbody/rigidbody_1.pdb      -39.067     7.695     0.014    13.067     7.245
01_rigidbody/rigidbody_4.pdb      -31.412    22.005     0.014    26.558    33.819
01_rigidbody/rigidbody_10.pdb     -31.320    21.934     0.014    26.513    32.703
01_rigidbody/rigidbody_13.pdb     -27.623    21.909     0.014    26.058    30.797

Now it is also human-readable. Separators are spaces.

If you don't have anything more to add, it is good to merge. Go for it,