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Simplify VS_Relative, fix VS support for Lees Edwards #4564
Simplify VS_Relative, fix VS support for Lees Edwards #4564
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I sorted out the trajectory reconstruciotn (p.lees_edwards_offset) as follows: Should we re-instate a 2 step position update (as we have a two-step integrator and one can argue that the LE position offset has changed during the half-step), this can be done by having a pos update in the Push and UpdateOffset, each. |
This work was merged in the walberla branch. Closing. |
* Remove the less-than-transparent shifting logic which prevents posiiton folding of vs relative. this is no longer needed, since we now use minimum_image_distance everywhere. * Apply Lees Edwards position shift to VS on update * Always fold shear plane normal coordinates in Lees Edwards minimum image distance
Fixes #4703 Description of changes: - bugfix: virtual sites relative are now properly folded again (the regression was introduced by #4564) - bugfix: uninitialized virtual sites now throw a runtime error instead of implicitly tracking the particle with pid=0 - write more thorough tests for virtual sites relative: integration through periodic boundaries, checkpointing
Fixes espressomd#4703 Description of changes: - bugfix: virtual sites relative are now properly folded again (the regression was introduced by espressomd#4564) - bugfix: uninitialized virtual sites now throw a runtime error instead of implicitly tracking the particle with pid=0 - write more thorough tests for virtual sites relative: integration through periodic boundaries, checkpointing
The trajectory reconstruciton stuff isn't working yet.