Fixes to mamico plugin after mamico refactor #293
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Reflecting boundaries
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| bool BoundaryHandler::hasGlobalInvalidBoundary() const { | ||
| return std::any_of(_boundaries.begin(), _boundaries.end(), [](const auto &keyVal) { | ||
| const auto [dim, boundaryType] = keyVal; |
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Unused local variable
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| bool BoundaryHandler::hasGlobalNonPeriodicBoundary() const { | ||
| return std::any_of(_boundaries.begin(), _boundaries.end(), [](const auto &keyVal) { | ||
| const auto [dim, boundaryType] = keyVal; |
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| switch (getGlobalWallType(currentDim)) { | ||
| case BoundaryUtils::BoundaryType::PERIODIC: | ||
| // nothing changes from normal ls1 behaviour, so leaving particles not touched by BoundaryHandler and | ||
| // are processed by DomainDecompBase::handleDomainLeavingParticles() | ||
| break; | ||
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| case BoundaryUtils::BoundaryType::OUTFLOW: | ||
| [[fallthrough]]; | ||
| case BoundaryUtils::BoundaryType::REFLECTING: { | ||
| // create region by using getInnerRegionSlab() | ||
| const auto [curWallRegionBegin, curWallRegionEnd] = | ||
| RegionUtils::getInnerRegionSlab(_localRegionStart, _localRegionEnd, currentDim, cutoff); | ||
| // grab an iterator from the converted coords | ||
| const auto particlesInRegion = moleculeContainer->regionIterator( | ||
| curWallRegionBegin.data(), curWallRegionEnd.data(), ParticleIterator::ONLY_INNER_AND_BOUNDARY); | ||
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| // iterate through all molecules | ||
| for (auto moleculeIter = particlesInRegion; moleculeIter.isValid(); ++moleculeIter) { | ||
| // Calculate the change in velocity, which the leapfrog method will | ||
| // apply in the next velocity update to the dimension of interest. | ||
| const int currentDimInt = DimensionUtils::convertEnumToLS1DimIndex(currentDim); | ||
| const double halfTimestep = .5 * timestepLength; | ||
| const double halfTimestepByMass = halfTimestep / moleculeIter->mass(); | ||
| const double force = moleculeIter->F(currentDimInt); | ||
| const double nextStepVelAdjustment = halfTimestepByMass * force; | ||
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| // check if the molecule would leave the bounds | ||
| if (RegionUtils::isMoleculeLeaving(*moleculeIter, curWallRegionBegin, curWallRegionEnd, currentDim, | ||
| timestepLength, nextStepVelAdjustment)) { | ||
| if (getGlobalWallType(currentDim) == BoundaryUtils::BoundaryType::REFLECTING) { | ||
| const double currentVel = moleculeIter->v(currentDimInt); | ||
| // change the velocity in the dimension of interest such that when | ||
| // the leapfrog integrator adds nextStepVelAdjustment in the next | ||
| // velocity update, the final result ends up being the intended, | ||
| // reversed velocity: -(currentVel+nextStepVelAdjustment) | ||
| moleculeIter->setv(currentDimInt, | ||
| -currentVel - nextStepVelAdjustment - nextStepVelAdjustment); | ||
| } else { // outflow, delete the particle if it would leave | ||
| moleculeContainer->deleteMolecule(moleculeIter, false); | ||
| } | ||
| } | ||
| } | ||
| break; | ||
| } | ||
| default: | ||
| std::ostringstream error_message; | ||
| error_message << "BoundaryType::ERROR received in BoundaryHandler::processGlobalWallLeavingParticles!" << std::endl; | ||
| MARDYN_EXIT(error_message.str()); | ||
| } |
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cniethammer
previously approved these changes
Nov 26, 2024
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I did not have time to test this - so just general remarks on the code.
Overall such huge PRs that include also out of topic modifications should be avoided and if not clearly state what was done in the PR description! Here I find new cmake and xml options beside general fixes and renamings of interfaces in the code ...
Co-authored-by: Christoph Niethammer <[email protected]>
…n/ls1-mardyn into mamico-postrefactor-fix
cniethammer
previously approved these changes
Nov 26, 2024
FG-TUM
requested changes
Nov 28, 2024
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| Log::global_log->error() << "Invalid boundary type! Please check the config file" << std::endl; | ||
| exit(1); |
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MARDYN_EXIT or something like this
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| Log::global_log->info() << "Non-periodic boundaries not supported with overlappingP2P enabled! Exiting..." << std::endl; | ||
| exit(1); |
| @@ -289,6 +290,23 @@ class DomainDecompBase: public MemoryProfilable { | |||
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| virtual void printCommunicationPartners(std::string filename) const {}; | |||
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| /* Set the global boundary type for the _boundaryHandler object. */ | |||
remove inlines Co-authored-by: FG-TUM <[email protected]>
Co-authored-by: FG-TUM <[email protected]>
Co-authored-by: FG-TUM <[email protected]>
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Description
After the mamico coding week, some files and functions were renamed. The plugin is now fixed to use these new names.
Fixes Issue #290