Fix handling of Coulomb component and expanded ensemble data for Gromacs

MobleyLab / alchemical-analysis

An open tool implementing some recommended practices for analyzing alchemical free energy calculations

MIT License

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Fix handling of Coulomb component and expanded ensemble data for Gromacs #43

Closed FEPanalysis closed 9 years ago

FEPanalysis commented 9 years ago

Addresses issues #36 and, I believe, #42. The temperature parser is incorporated into 'readDataGromacs'.

davidlmobley commented 9 years ago

Looks good to me. I gave it a more informative name. I'll merge and then ask Hannes to update his PR with these changes, then merge his if you have no objections.