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Clean the CNS part of the rigidbody docking module #124

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merged 1 commit into from
Nov 20, 2021

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amjjbonvin
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  • Updated scripts to the latest 2.4 version
  • Removed unnecessary parts (current implementation only supports distance restraints)
  • Corrected missing parameters
  • Made random removal and generation of seed files work
  • Added model number in the generated CNS scripts encoded in $count
  • The docking scenario now shows a proper behaviour of the generated models

Still todo for completeness:

  • Add proper support for unambiguous and hbond restraints

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codecov-commenter commented Nov 20, 2021

Codecov Report

Merging #124 (b5966bf) into main (5eb034b) will decrease coverage by 0.02%.
The diff coverage is 0.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main     #124      +/-   ##
==========================================
- Coverage   43.43%   43.41%   -0.03%     
==========================================
  Files          38       38              
  Lines        1874     1875       +1     
==========================================
  Hits          814      814              
- Misses       1060     1061       +1     
Impacted Files Coverage Δ
src/haddock/libs/libcns.py 14.45% <0.00%> (ø)
src/haddock/modules/sampling/rigidbody/__init__.py 22.07% <0.00%> (-0.30%) ⬇️

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@rvhonorato
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Tested and working fine, thanks for the edits @amjjbonvin!

This closes #123 by refactoring the CNS part

@rvhonorato rvhonorato changed the title Cleaned the rigidbody docking module Clean the CNS part of the rigidbody docking module Nov 20, 2021
@rvhonorato rvhonorato merged commit c3651f6 into main Nov 20, 2021
@rvhonorato rvhonorato deleted the haddock3-rigidbody branch November 20, 2021 17:26
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3 participants