Revert the sloppy intraBonded PR #474
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GregorySchwing
requested review from
LSchwiebert,
YounesN,
bc118 and
jpotoff
and removed request for
LSchwiebert
|
fixes #473 |
LSchwiebert
requested changes
Nov 7, 2022
done |
LSchwiebert
approved these changes
Nov 29, 2022
jpotoff
approved these changes
Nov 29, 2022
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Treating the energy members as public variables, and accessing them from multiple locations in the code is sloppy and difficult to maintain. The EnergyType variables should be made private and only modified/set by the CalcEn function of each move. This requires specifying one method signature for all the moves, instead of the current two formed approach.
Non-cbmc moves take a molecule index as the argument
CBMC moves pass a CBMC molecule object.
The molecule index can be used to retrieve a CBMC object, so it seems the molecule index should be passed to all methods as the argument, and CBMC moves can create/retrieve the CBMC molecule object internally.
Until this is finalized, this PR reverts the hacked together intraBonded terms.