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MobleyLab / alchemical-analysis

An open tool implementing some recommended practices for analyzing alchemical free energy calculations
MIT License
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Bug when expanded ensemble files don't have samples in all states #92

Closed mrshirts closed 8 years ago

mrshirts commented 8 years ago

Counter was simply omitting the state rather than adding it with N=0. It's OK for one of the files to not have samples in some states as long as at least one file has samples in each state.

Fix to be submitted as pull request shortly.

mrshirts commented 8 years ago

see https://github.com/MobleyLab/alchemical-analysis/pull/93