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This PR fixes #154

# before
model	fnat	irmsd	lrmsd	ilrmsd	
rigidbody_1.pdb	0.167	3.96	12.74	5.51	
rigidbody_2.pdb	0.083	4.78	68.65	5.90	
rigidbody_3.pdb	0.500	1.28	2.65	1.62	
rigidbody_4.pdb	0.500	1.30	64.36	1.58	
rigidbody_5.pdb	0.556	1.46	3.60	2.20	
# after
model	fnat	irmsd	lrmsd	ilrmsd	
rigidbody_1.pdb	0.167	3.96	12.74	5.51	
rigidbody_2.pdb	0.083	4.78	14.49	5.90	
rigidbody_3.pdb	0.500	1.28	2.65	1.62	
rigidbody_4.pdb	0.500	1.30	2.49	1.58	
rigidbody_5.pdb	0.556	1.46	3.60	2.20	

@rvhonorato rvhonorato added the bug Something isn't working label Nov 26, 2021
@rvhonorato rvhonorato self-assigned this Nov 26, 2021
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codecov-commenter commented Nov 26, 2021

Codecov Report

Merging #155 (5c60892) into main (f33ef44) will decrease coverage by 0.05%.
The diff coverage is 0.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main     #155      +/-   ##
==========================================
- Coverage   39.14%   39.09%   -0.06%     
==========================================
  Files          39       39              
  Lines        2174     2177       +3     
==========================================
  Hits          851      851              
- Misses       1323     1326       +3     
Impacted Files Coverage Δ
src/haddock/modules/analysis/caprieval/__init__.py 11.98% <0.00%> (-0.13%) ⬇️

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@joaomcteixeira joaomcteixeira left a comment

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Just minor comments. 👍


for model in self.model_list:

Q = copy.deepcopy(_Q)
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I think there's no need for this deepcopy.

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better safe than sorry?

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Added a comment for prosperity, if we ever need to debug this again it will be likely that someone (myself) will forget about this copy.

@rvhonorato rvhonorato merged commit 83f24cb into main Nov 26, 2021
@rvhonorato rvhonorato deleted the caprifix branch November 26, 2021 15:35
@joaomcteixeira joaomcteixeira added the m|caprieval Improvements in caprieval module label Jan 7, 2022
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Arrays "leaking" in caprieval

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