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Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
http://www.poissonboltzmann.org/
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Standardize calculation of non-integer charges. #270

Closed sobolevnrm closed 2 years ago

sobolevnrm commented 2 years ago

Uses same approach in all of the places in the code where I could find (non)integer charge calculations.

Consistency is nice and the new code helped in troubleshooting #228.

Please merge #269 first.

codecov[bot] commented 2 years ago

Codecov Report

Merging #270 (127ac68) into master (8251b86) will increase coverage by 0.03%. The diff coverage is 96.15%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #270      +/-   ##
==========================================
+ Coverage   64.34%   64.38%   +0.03%     
==========================================
  Files          30       30              
  Lines        7753     7767      +14     
==========================================
+ Hits         4989     5001      +12     
- Misses       2764     2766       +2
Impacted Files Coverage Δ
pdb2pqr/main.py 79.09% <75.00%> (+0.22%) :arrow_up:
pdb2pqr/biomolecule.py 72.25% <100.00%> (-0.08%) :arrow_down:
pdb2pqr/config.py 100.00% <100.00%> (ø)
pdb2pqr/utilities.py 78.02% <100.00%> (+1.27%) :arrow_up:

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