Correct rmsds

[mgiulini]

You are about to submit a new Pull Request. Before continuing make sure you read the contributing guidelines and you comply with the following criteria:

• You have stick to Python. Talk with us before adding other programming languages to HADDOCK3
• Your PR is about CNS
• Your code is well documented: proper docstrings and explanatory comments for those tricky parts
• You structured the code into small functions as much as possible. You can use classes if there's a (state) purpose
• code follows our coding style
• You wrote tests for the new code
• tox tests pass. Run tox command inside the repository folder
• -test.cfg examples execute without errors. Inside examples/ run python run_tests.py -b
• PR does not add any install dependencies unless permission granted by the HADDOCK team
• PR does not break licensing
• Your PR is about writing documentation for already existing code 🔥
• Your PR is about writing tests for already existing code

---

Closes #603 by

1. fixing the indexing error in the retrieval of receptor

   haddock3/src/haddock/modules/analysis/caprieval/capri.py

   Lines 181 to 182 in f0ebd69

   	Q_r = Q[r_start: r_end - 1]
   	P_r = P[r_start: r_end - 1]

   and ligand

   haddock3/src/haddock/modules/analysis/caprieval/capri.py

   Lines 202 to 203 in f0ebd69

   	Q_l = Q[l_start: l_end - 1]
   	P_l = P[l_start: l_end - 1]

   coordinates
2. correct the removal of the center of geometry of the receptor rather than that of the full complex

   haddock3/src/haddock/modules/analysis/caprieval/capri.py

   Lines 177 to 178 in f0ebd69

   	Q = Q - centroid(Q)
   	P = P - centroid(P)

3. rewriting the ilrmsd function

[codecov-commenter]

Codecov Report

Base: 73.35% // Head: 73.31% // Decreases project coverage by -0.03% ⚠️

Coverage data is based on head (c153bb7) compared to base (f0ebd69).
Patch coverage: 96.66% of modified lines in pull request are covered.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #604      +/-   ##
==========================================
- Coverage   73.35%   73.31%   -0.04%     
==========================================
  Files         107      107              
  Lines        6989     6979      -10     
==========================================
- Hits         5127     5117      -10     
  Misses       1862     1862              

Impacted Files	Coverage Δ
src/haddock/modules/analysis/caprieval/capri.py	81.51% <95.45%> (-0.52%)	⬇️
tests/test_module_caprieval.py	97.26% <100.00%> (+0.02%)	⬆️

Help us with your feedback. Take ten seconds to tell us how you rate us. Have a feature suggestion? Share it here.

☔ View full report at Codecov.
📢 Do you have feedback about the report comment? Let us know in this issue.

[rvhonorato]

Great catch!

[rvhonorato]

oops! hehe