JuliaMolSim / Molly.jl

Molecular simulation in Julia
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fix MC membrane barostat scaling factor adjustment #142

Closed bondrewd closed 12 months ago

bondrewd commented 12 months ago

The MC barostat adjusts the scaling in each axis depending on the trials. In the case of the membrane barostat, when the X and Y axes are coupled isotropically, the scaling adjustment should be performed in both axes. An alternative approach is to always select the X-axis when scaling in the XY plane (as OpenMM does). This PR implements that approach:

axis = barostat.xy_isotropy && axis == 2 ? 1 : axis
codecov[bot] commented 12 months ago

Codecov Report

Patch coverage: 100.00% and project coverage change: +9.00 :tada:

Comparison is base (76abfe3) 64.36% compared to head (d0b3496) 73.36%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #142 +/- ## ========================================== + Coverage 64.36% 73.36% +9.00% ========================================== Files 34 34 Lines 4944 4956 +12 ========================================== + Hits 3182 3636 +454 + Misses 1762 1320 -442 ``` | [Impacted Files](https://app.codecov.io/gh/JuliaMolSim/Molly.jl/pull/142?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuliaMolSim) | Coverage Δ | | |---|---|---| | [src/coupling.jl](https://app.codecov.io/gh/JuliaMolSim/Molly.jl/pull/142?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuliaMolSim#diff-c3JjL2NvdXBsaW5nLmps) | `90.00% <100.00%> (+2.24%)` | :arrow_up: | ... and [13 files with indirect coverage changes](https://app.codecov.io/gh/JuliaMolSim/Molly.jl/pull/142/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=JuliaMolSim)

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