Allow decorrelation using energy differences rather than dhdl when dhdl is not available

MobleyLab / alchemical-analysis

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

MIT License

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Allow decorrelation using energy differences rather than dhdl when dhdl is not available #32

Closed davidlmobley closed 9 years ago

davidlmobley commented 9 years ago

Updating, as per issue #29 , to allow decorrelation of data using energy differences rather than dhdl when dhdl is not available.

davidlmobley commented 9 years ago

@limn1 - can you check and see if this resolves your issue before I merge? This code is from @FEPanalysis and I haven't tested it out yet. (Feel free also to look over the differences - click the "3b87e2d" link above - and see if it looks OK to you, if you like).

Thanks and sorry for the delay. I'd been sitting on this.

FEPanalysis commented 9 years ago

Did you guys have a chance to test it?

davidlmobley commented 9 years ago

@limn1, can you check this on your data so we can merge?

davidlmobley commented 9 years ago

@limn1 - did #41 include this or does this still need to be merged as well? Thanks.

davidlmobley commented 9 years ago

Wait, nevermind, now I see - your PR was into this branch. So now that I've merged your branch into here this is ready to merge with main. I'm merging.