Add checks for cell system compatibility #4428
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I will work on this one now. |
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Partial fix for #4428 Description of changes: - `CellStructureType` is now an `enum class`. - Removed access to the cell system in several files by storing the information about the current `CellStructureType` in the global variable `LocalBox<double> local_geo`.
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Fixes #4454 Description of changes: - apply the SOLID principles - split electrostatics from magnetostatics - factor out code duplication - extract P3M/DP3M tuning code - hide ELC details in private class methods (the energy/force correction logic used to be exposed in `coulomb.cpp`) - hide Coulomb implementation details by no longer indirectly including `coulomb.hpp` in 30 unrelated files in the core - write clear pre-conditions as event hooks - these events are triggered upon box size change, periodicity change, node grid change and cell structure change - partial fix for #4428 - setting a `node_grid` incompatible with a long-range actor is no longer possible (the old `node_grid` is restored) - these preconditions always run once before the integration loop starts - write test cases to check for these events - bugfix: charge neutrality checks now run once before the integration loop starts, instead of once at actor activation - encapsulate the state of long-range methods in classes managed by the script interface - bugfix: the cached `DipolarP3M` energy correction is now invalidated when the box length changes - remove global variables for CPU methods (partial fix for #2628) and introduce one global variable for each type of long-range actor: dipolar solver, Coulomb solver, Coulomb extension - convert Cython files for long-range actors to Python files using the `ScriptInterface` framework - long-range actors and their python object now have the same lifetime, regardless of whether the actor is active or not (partial fix for #4220) - the list of active long-range actors can no longer end up in an invalid state (partial fix for #4219): - updating an active actor with an invalid parameter now automatically restores the original parameter - inserting an invalid long-range actor in the list of actors now automatically removes the actor from the list of active actors, even when the exception happens during tuning - API changes: - `ELC` and `DLC` are no longer extensions, instead they take another actor as argument - `P3MGPU` is now able to execute the CPU energy and pressure kernels using parameters tuned for the GPU force kernel - closes #239 - P3M-based reaction scripts run with 2x speed-up when reaction steps take place every 1000 integration steps - `P3MGPU` is now supported by `ELC` - long-range actor parameters are now immutable, since changing one parameter (e.g. the prefactor) would usually invalidate the tuned parameters - the charge neutrality check sensitivity can now be modified via `actor.charge_neutrality_tolerance`; this is mostly relevant to actors coupled to `ICC`, whose induced charges can have value spanning several orders of magnitude - under-the-hood changes: - CPU-based long-range actors no longer rely on the `MpiCallbacks` framework - the subtracted Coulomb bonded interaction and pair criteria no longer indirectly include `coulomb.hpp`
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All magnetostatic and electrostatic methods now implement such checks, and they are triggered when adding such an actor, or when changing the cell structure while an actor is active. |
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Goal: Algorithms that rely on specific cell structures should check for them either at the point where the method is called or (if that's impractical) in a sanity check on integration start
(In preparation for #3662)
Steps:
cellStructure.hppmake thetypean enum classCellStructureType.hpp. This let's you use it elsehere without giving access to the full cell structure header.Relevant places
Err on the side of caution.
Places that proabbly don't care about the decompositoin:
Unclear:
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