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Refactor apply_forcefield #61
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Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## main #61 +/- ##
==========================================
- Coverage 93.69% 93.63% -0.06%
==========================================
Files 18 18
Lines 1379 1382 +3
==========================================
+ Hits 1292 1294 +2
- Misses 87 88 +1
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marjanalbooyeh
approved these changes
Sep 25, 2023
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LGTM! Thank you
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This PR is related to #55 and a comment in there. This opens up the
_apply_forcefield
and rather than it being called automatically inside ofSystem.__init__
is has to be called manually. The forcefield related parameters are moved out ofSystem.__init__
and intoapply_forcefield
and the PPPM arguments are added.@marjanAlbouye and I have gone back and forth between thinking about how the
appy_forcefield
method should be handled, so let me know what you think and if you recognize any issues that might pop up from these changes.