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Update md.py #276

Merged
merged 1 commit into from
Jul 24, 2023
Merged

Update md.py #276

merged 1 commit into from
Jul 24, 2023

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tubiana
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@tubiana tubiana commented Jul 24, 2023

Correction of bfactor type in md.py ("float" -> "FLOAT").

When loading a PDB with mdanalysis (useful with large PDB) the BFACTOR is ignore because the type does not match (expect "FLOAT" but "float").

Correction of bfactor type in md.py ("float" -> "FLOAT").
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codecov bot commented Jul 24, 2023

Codecov Report

Patch and project coverage have no change.

Comparison is base (0b65b52) 56.25% compared to head (683ba46) 56.25%.

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #276   +/-   ##
=======================================
  Coverage   56.25%   56.25%           
=======================================
  Files          15       15           
  Lines        1943     1943           
=======================================
  Hits         1093     1093           
  Misses        850      850           
Impacted Files Coverage Δ
MolecularNodes/md.py 55.27% <0.00%> (ø)

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@BradyAJohnston
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Ah thanks for catching this! MDAnlaysis also added support for b-factors for each timestep, if you wanted to have a go but otherwise I'll also do that soon.

@BradyAJohnston BradyAJohnston merged commit bcc4c9b into BradyAJohnston:main Jul 24, 2023
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BradyAJohnston added a commit that referenced this pull request Sep 14, 2023
fix b-factor attribute being added via MDAnalysis
BradyAJohnston added a commit that referenced this pull request Sep 14, 2023
fix b-factor attribute being added via MDAnalysis
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2 participants