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The data_fraction column in forward_backward_convergence will be scaled by the unit converter in ABFE workflow #350

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xiki-tempula opened this issue Mar 18, 2024 · 0 comments · Fixed by #355
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In the ABFE workflow, the convergence dataframe is passed into the unit converter to ensure that it outputs the correct unit, which will convert data_fraction column as well. For example, if the output is kcal/mol, the data_fraction column which is for example [0.0, 0.1, 0.2, ..., 1.0] will be converted to [0.061, 0.123, 0.184, ..., 0.616].

@xiki-tempula xiki-tempula linked a pull request Mar 31, 2024 that will close this issue
orbeckst pushed a commit that referenced this issue Apr 1, 2024
…vergence (issue #350, PR #355)

* fix #350 
* The data_fraction column in forward_backward_convergence was scaled by the unit converter 
   in ABFE workflow. This fix ensures that the column values (ranging from 0 to 1) are never 
   accidentally treated as having an energy unit.
* add test
* update CHANGES
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