Shapes maintenance #3728
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Shapes maintenance #3728
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The smoothing radius was larger than half the pore width, creating a non-differentiable surface. The dividing plane was incorrectly placed, causing particles to cross the shape surface as they experienced forces overcoming the constraint LJ potential.
With periodic boundary conditions, the edges of the wall must align with periodic images to avoid sharp edges.
Placing particles half a radius away from the constraints surfaces avoids artificially creating a large potential in the first time step. Giving initial velocities speeds-up the warmup.
The dividing_plane argument was incorrectly documented and missing from the schematic. The schematic was re-created in SVG format.
The pore isn't always at the center of the x-axis.
Now that the shapes have been fixed, it's no longer necessary to use a large friction coefficient nor to constrain the initial conditions.
Codecov Report
@@ Coverage Diff @@
## python #3728 +/- ##
======================================
Coverage 88% 88%
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Files 551 551
Lines 24669 24669
======================================
+ Hits 21739 21766 +27
+ Misses 2930 2903 -27
Continue to review full report at Codecov.
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fweik
approved these changes
May 25, 2020
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Description of changes:
Torusshape that caused particles to cross the surface instead of bouncing backTorusshapeSlitporewith correct labelsSlitporeSlitpore.cpp(partial fix for Low test coverage: Candidates for downgrade or removal #2071)Slitporegeometrical parameters that lead to a non-differentiable surfaceWalla differentiable surface between the unit cell and its periodic imagesTorusoption