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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].
The text was updated successfully, but these errors were encountered:
…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
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, thedata_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]
.The text was updated successfully, but these errors were encountered: