MobleyLab / blues

Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
https://mobleylab-blues.readthedocs.io/en/latest
MIT License
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Torsional move new #164

Open sukanyasasmal opened 5 years ago

sukanyasasmal commented 5 years ago

Description

Have rotatable bond moves available in the latest BLUES code

Todos

Notable points that this PR has either accomplished or will accomplish.

Status

codecov[bot] commented 5 years ago

Codecov Report

Merging #164 into master will decrease coverage by 1.7%. The diff coverage is 12.3%.

@@            Coverage Diff             @@
##           master     #164      +/-   ##
==========================================
- Coverage   53.51%   51.81%   -1.71%     
==========================================
  Files           7        7              
  Lines        1478     1540      +62     
  Branches      266      273       +7     
==========================================
+ Hits          791      798       +7     
- Misses        587      642      +55     
  Partials      100      100
Impacted Files Coverage Δ
blues/moves.py 26.14% <12.3%> (-2.32%) :arrow_down: