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Add helpers to position and shuffle membrane proteins - #273

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benmwebb merged 3 commits into
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MembraneRestraint_features
Oct 1, 2026
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benmwebb merged 3 commits into
developfrom
MembraneRestraint_features

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@iecheverria

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Random initial configurations can place membrane proteins far from the membrane or in the wrong orientation, which slows sampling under MembraneRestraint.

place_in_membrane: Place rigid bodies with MembraneRestraints in the membrane with the proper orientation.

shuffle_in_membrane: Move rigid bodies in the membrane to random x, y positions, keeping z and orientation fixed. Intended to be called after place_in_membrane.

Add tests for placement and shuffling

iecheverria and others added 3 commits September 30, 2026 13:59
Random initial configurations can place membrane proteins far from
the membrane or in the wrong orientation, which slows sampling under
MembraneRestraint.

place_in_membrane: Place rigid bodies with MembraneRestraints in the
membrane with the proper orientation.

shuffle_in_membrane: Move rigid bodies in the membrane to random x, y
positions, keeping z and orientation fixed. Intended to be called
after place_in_membrane.

Add tests for placement and shuffling
@codecov

codecov Bot commented Oct 1, 2026

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Codecov Report

❌ Patch coverage is 77.77778% with 20 lines in your changes missing coverage. Please review.
✅ Project coverage is 64.77%. Comparing base (47dc4a3) to head (3b6019b).
⚠️ Report is 1 commits behind head on develop.

Files with missing lines Patch % Lines
pyext/src/tools.py 83.07% 5 Missing and 6 partials ⚠️
pyext/src/restraints/basic.py 64.00% 6 Missing and 3 partials ⚠️
Additional details and impacted files
@@             Coverage Diff             @@
##           develop     #273      +/-   ##
===========================================
+ Coverage    63.57%   64.77%   +1.19%     
===========================================
  Files           31       31              
  Lines        13267    13921     +654     
  Branches      2421     2700     +279     
===========================================
+ Hits          8435     9017     +582     
- Misses        4341     4402      +61     
- Partials       491      502      +11     

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@benmwebb
benmwebb merged commit 9d4cf5b into develop Oct 1, 2026
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@benmwebb
benmwebb deleted the MembraneRestraint_features branch October 1, 2026 07:11
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2 participants