Pull Request №722 RosettaCommons/rosetta/main ← lyskov-ai/rosetta/fix/membrane-info-slab-arg-order
Merge: f8a8eab4344af49c25e1e5db84ce25fec05eea27←87aafb70e6d09e8a333fac5418df8fd5c9552384
Fix Slab geometry thickness/steepness argument order in MembraneInfo (#719)
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Merge commit message:
Fix Slab geometry thickness/steepness argument order in MembraneInfo
Slab's constructor is Slab(steepness, thickness), but two MembraneInfo
constructors called it with the arguments swapped (see issue #719):
- The plain 6-arg constructor passed Slab(thickness, steepness), so the
Slab geometry stored thickness and steepness swapped. Because the
fa_2012 energy methods (FaMPEnv/FaMPSolv -> mpframework_smooth_fa_2012)
read thickness/steepness off the geometry, this silently changed
scores. Now passes Slab(steepness, thickness).
- The implicit-lipid constructor passed Slab(thickness, steepness) where
the bare 'thickness' was not the member just set from
water_thickness() but the unscoped MEM::thickness enum (== 1) from
MembraneParams.hh, so the call was effectively Slab(1, steepness) and
the lipid water thickness was dropped. Now passes Slab(steepness,
thickness_), matching the sibling lipid + MP_GEOMETRY_TRANSITION
constructor's SLAB case.