Closed xiki-tempula closed 1 year ago
Merging #300 (1d0c750) into master (045f85d) will increase coverage by
0.00%
. The diff coverage is100.00%
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## master #300 +/- ##
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Coverage 98.74% 98.74%
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Files 26 26
Lines 1747 1749 +2
Branches 380 380
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+ Hits 1725 1727 +2
Misses 2 2
Partials 20 20
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src/alchemlyb/preprocessing/subsampling.py | 100.00% <100.00%> (ø) |
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I need some clarification: From the comments in the issue and PR, it sounds as if GROMACS data were correctly processed while others were not — correct me if I misunderstood. What does happen now to GROMACS data after this change?
GROMACS data should not be changed. The numerical tests with regard to gromacs is not changed.
For a simulation with lambda=0.5, the Gromacs has | Lambda | 0 | 0.5 | 1.0 |
---|---|---|---|---|
1 | -1 | 0 | 1 |
Previously, we just take data[lambda=1.0] = 1
We now do data[lambda=1.0] - data[lambda=0.5] = 1 - 0 = 1
Sorry, I just noticed that I'm wrong. For Gromacs, it is true that the column corresponding to the current lambda is 0. However, when we read in the reduced potential, it is the dE corrected by the pV, so this changes the gromacs result as well but to the good side.
@orbeckst Thanks for the review. I have fixed the doc.
Thanks @xiki-tempula !
Fix #299