diff --git a/apps/cpu/LiggghtsApp/LiggghtsApp.cpp b/apps/cpu/LiggghtsApp/LiggghtsApp.cpp
index be4cc2470c1f65c131acedae81c96f20b6588e08..2a157867163ab73579a12d2d56818c998354e6fb 100644
--- a/apps/cpu/LiggghtsApp/LiggghtsApp.cpp
+++ b/apps/cpu/LiggghtsApp/LiggghtsApp.cpp
@@ -4,90 +4,96 @@
#include "VirtualFluids.h"
-#include "lammps.h"
-#include "input.h"
-#include "atom.h"
-#include "modify.h"
-#include "fix_lb_coupling_onetoone.h"
+//#include "lammps.h"
+//#include "input.h"
+//#include "atom.h"
+//#include "modify.h"
+//#include "fix_lb_coupling_onetoone.h"
+
+#include "LiggghtsCouplingCoProcessor.h"
+
+#include "LiggghtsCouplingWrapper.h"
-#include "LiggghtsCoProcessor.h"
using namespace std;
int main(int argc, char *argv[])
{
- LAMMPS_NS::LAMMPS *lmp;
- // custom argument vector for LAMMPS library
- const char *lmpargv[] {"liblammps", "-log", "none"};
- int lmpargc = sizeof(lmpargv)/sizeof(const char *);
-
- // explicitly initialize MPI
- MPI_Init(&argc, &argv);
-
- // create LAMMPS instance
- lmp = new LAMMPS_NS::LAMMPS(lmpargc, (char **)lmpargv, MPI_COMM_WORLD);
- lmp->input->file("in.lbdem");
- //lmp->input->one("run 1");
-
- //# Try extracting a global value
- // print("")
- // print("Attempting to get the number of atoms in simulation")
- // numAtoms = lmp.extract_global("natoms", 0)
- // print("natoms =", numAtoms)
-
- // # Try extracting atom's positions
- // print("")
- // print("Attempting to get the atom's positions")
- // pos = lmp.extract_atom("x",3)
- // for k in range(0,numAtoms):
- // print("Pos[%i] = [%f, %f, %f]" % (k, pos[k][0], pos[k][1], pos[k][2]))
-
- LAMMPS_NS::FixLbCouplingOnetoone
- *couplingFix
- = dynamic_cast<LAMMPS_NS::FixLbCouplingOnetoone*>
- (lmp->modify->find_fix_style("couple/lb/onetoone",0));
-
- cout << "test1\n";
-
- //double **t_liggghts = couplingFix->get_torque_ptr();
- cout << "test2\n";
-
- lmp->input->one("run 9 upto");
-
- for (int step = 0; step < 10; step++)
- {
-
-
- int numAtoms = lmp->atom->natoms;
-
- //double** pos = (double**)lmp->atom->extract("x");
- double** pos = lmp->atom->x;
-
- //double* forceX = lmp->atom->fx;
-
- for (int i = 0; i < numAtoms; i++)
- {
- double **f_liggghts = couplingFix->get_force_ptr();
- double** force = lmp->atom->f;
- cout << "Pos[" << i << "] = [" << pos[i][0] << ", " << pos[i][1] << ", " << pos[i][2] << "]\n";
- cout << "Force1[" << i << "] = [" << f_liggghts[i][0] << ", " << f_liggghts[i][1] << ", " << f_liggghts[i][2] << "]\n";
- f_liggghts[i][0] += 0;
- f_liggghts[i][1] += 0;
- f_liggghts[i][2] += 500;
- cout << "Force2[" << i << "] = [" << force[i][0] << ", " << force[i][1] << ", " << force[i][2] << "]\n";
- }
-
- couplingFix->comm_force_torque();
-
- lmp->input->one("run 10000");
-
- }
-
- // delete LAMMPS instance
- delete lmp;
-
- // stop MPI environment
- MPI_Finalize();
+ SPtr<Communicator> comm = MPICommunicator::getInstance();
+ LiggghtsCouplingWrapper wrapper(argv, (MPI_Comm)comm->getNativeCommunicator());
+
+ //LAMMPS_NS::LAMMPS *lmp;
+ // // custom argument vector for LAMMPS library
+ // const char *lmpargv[] {"liblammps", "-log", "none"};
+ // int lmpargc = sizeof(lmpargv)/sizeof(const char *);
+
+ // // explicitly initialize MPI
+ // MPI_Init(&argc, &argv);
+
+ // // create LAMMPS instance
+ // lmp = new LAMMPS_NS::LAMMPS(lmpargc, (char **)lmpargv, MPI_COMM_WORLD);
+ // lmp->input->file("in.lbdem");
+ // //lmp->input->one("run 1");
+ //
+ // //# Try extracting a global value
+ // // print("")
+ // // print("Attempting to get the number of atoms in simulation")
+ // // numAtoms = lmp.extract_global("natoms", 0)
+ // // print("natoms =", numAtoms)
+
+ // // # Try extracting atom's positions
+ // // print("")
+ // // print("Attempting to get the atom's positions")
+ // // pos = lmp.extract_atom("x",3)
+ // // for k in range(0,numAtoms):
+ // // print("Pos[%i] = [%f, %f, %f]" % (k, pos[k][0], pos[k][1], pos[k][2]))
+
+ // LAMMPS_NS::FixLbCouplingOnetoone
+ // *couplingFix
+ // = dynamic_cast<LAMMPS_NS::FixLbCouplingOnetoone*>
+ // (lmp->modify->find_fix_style("couple/lb/onetoone",0));
+
+ // cout << "test1\n";
+ //
+ // //double **t_liggghts = couplingFix->get_torque_ptr();
+ // cout << "test2\n";
+
+ // lmp->input->one("run 9 upto");
+
+ // for (int step = 0; step < 10; step++)
+ // {
+ //
+
+ // int numAtoms = lmp->atom->natoms;
+
+ // //double** pos = (double**)lmp->atom->extract("x");
+ // double** pos = lmp->atom->x;
+ //
+ // //double* forceX = lmp->atom->fx;
+
+ // for (int i = 0; i < numAtoms; i++)
+ // {
+ // double **f_liggghts = couplingFix->get_force_ptr();
+ // double** force = lmp->atom->f;
+ // cout << "Pos[" << i << "] = [" << pos[i][0] << ", " << pos[i][1] << ", " << pos[i][2] << "]\n";
+ // cout << "Force1[" << i << "] = [" << f_liggghts[i][0] << ", " << f_liggghts[i][1] << ", " << f_liggghts[i][2] << "]\n";
+ // f_liggghts[i][0] += 0;
+ // f_liggghts[i][1] += 0;
+ // f_liggghts[i][2] += 500;
+ // cout << "Force2[" << i << "] = [" << force[i][0] << ", " << force[i][1] << ", " << force[i][2] << "]\n";
+ // }
+
+ // couplingFix->comm_force_torque();
+
+ // lmp->input->one("run 10000");
+ //
+ // }
+
+ // // delete LAMMPS instance
+ // delete lmp;
+
+ // // stop MPI environment
+ // MPI_Finalize();
return 0;
}
diff --git a/src/cpu/LiggghtsCoupling/LiggghtsCoProcessor.cpp b/src/cpu/LiggghtsCoupling/LiggghtsCoProcessor.cpp
deleted file mode 100644
index 550713f7f0680202894962bbc820c0185cfff1c6..0000000000000000000000000000000000000000
--- a/src/cpu/LiggghtsCoupling/LiggghtsCoProcessor.cpp
+++ /dev/null
@@ -1,523 +0,0 @@
-#include "LiggghtsCoProcessor.h"
-//
-//#include "BCProcessor.h"
-//#include "Communicator.h"
-//#include "DataSet3D.h"
-//#include "DistributionArray3D.h"
-//#include "ForceCalculator.h"
-//#include "GbSphere3D.h"
-//#include "Grid3D.h"
-//#include "ILBMKernel.h"
-//#include "MovableObjectInteractor.h"
-//#include "SetBcBlocksBlockVisitor.h"
-//#include "UbScheduler.h"
-//
-//#include "PePhysicsEngineGeometryAdapter.h"
-//#include "PePhysicsEngineSolverAdapter.h"
-//#include "PhysicsEngineGeometryAdapter.h"
-//#include "PhysicsEngineMaterialAdapter.h"
-//#include "PhysicsEngineSolverAdapter.h"
-//
-//#include "BCArray3D.h"
-//#include "Block3D.h"
-//#include "BoundaryConditions.h"
-//#include "BoundaryConditionsBlockVisitor.h"
-//#include "MPICommunicator.h"
-//
-//#include "UbLogger.h"
-//
-//#include <array>
-//#include <functional>
-//
-//DemCoProcessor::DemCoProcessor(SPtr<Grid3D> grid, SPtr<UbScheduler> s, SPtr<Communicator> comm,
-// std::shared_ptr<ForceCalculator> forceCalculator,
-// std::shared_ptr<PhysicsEngineSolverAdapter> physicsEngineSolver,
-// double intermediatePeSteps)
-// : CoProcessor(grid, s), comm(comm), forceCalculator(forceCalculator),
-// physicsEngineSolver(std::dynamic_pointer_cast<PePhysicsEngineSolverAdapter>(physicsEngineSolver)),
-// intermediateDemSteps(intermediatePeSteps)
-//{
-//#ifdef TIMING
-// timer.resetAndStart();
-//#endif
-//
-// std::shared_ptr<walberla::blockforest::BlockForest> forest =
-// std::dynamic_pointer_cast<PePhysicsEngineSolverAdapter>(physicsEngineSolver)->getBlockForest();
-// std::shared_ptr<walberla::domain_decomposition::BlockDataID> storageId =
-// std::dynamic_pointer_cast<PePhysicsEngineSolverAdapter>(physicsEngineSolver)->getStorageId();
-//
-// for (auto blockIt = forest->begin(); blockIt != forest->end(); ++blockIt) {
-// walberla::pe::Storage *storage = blockIt->getData<walberla::pe::Storage>(*storageId.get());
-// walberla::pe::BodyStorage *bodyStorage = &(*storage)[0];
-// walberla::pe::BodyStorage *bodyStorageShadowCopies = &(*storage)[1];
-//
-// bodyStorage->registerAddCallback("DemCoProcessor", std::bind1st(std::mem_fun(&DemCoProcessor::addPeGeo), this));
-// bodyStorage->registerRemoveCallback("DemCoProcessor",
-// std::bind1st(std::mem_fun(&DemCoProcessor::removePeGeo), this));
-//
-// bodyStorageShadowCopies->registerAddCallback("DemCoProcessor",
-// std::bind1st(std::mem_fun(&DemCoProcessor::addPeShadowGeo), this));
-// bodyStorageShadowCopies->registerRemoveCallback(
-// "DemCoProcessor", std::bind1st(std::mem_fun(&DemCoProcessor::removePeShadowGeo), this));
-// }
-//}
-//
-//DemCoProcessor::~DemCoProcessor()
-//{
-// std::shared_ptr<walberla::blockforest::BlockForest> forest =
-// std::dynamic_pointer_cast<PePhysicsEngineSolverAdapter>(physicsEngineSolver)->getBlockForest();
-// std::shared_ptr<walberla::domain_decomposition::BlockDataID> storageId =
-// std::dynamic_pointer_cast<PePhysicsEngineSolverAdapter>(physicsEngineSolver)->getStorageId();
-//
-// for (auto ¤tBlock : *forest) {
-// walberla::pe::Storage *storage = currentBlock.getData<walberla::pe::Storage>(*storageId.get());
-// walberla::pe::BodyStorage &localStorage = (*storage)[0];
-// walberla::pe::BodyStorage &shadowStorage = (*storage)[1];
-//
-// localStorage.clearAddCallbacks();
-// localStorage.clearRemoveCallbacks();
-//
-// shadowStorage.clearAddCallbacks();
-// shadowStorage.clearRemoveCallbacks();
-// }
-//}
-//
-//void DemCoProcessor::addInteractor(std::shared_ptr<MovableObjectInteractor> interactor,
-// std::shared_ptr<PhysicsEngineMaterialAdapter> physicsEngineMaterial,
-// Vector3D initalVelocity)
-//{
-// interactors.push_back(interactor);
-// const int id = static_cast<int>(interactors.size() - 1);
-// interactor->setID(id);
-// const auto peGeometryAdapter = this->createPhysicsEngineGeometryAdapter(interactor, physicsEngineMaterial);
-// if (std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(peGeometryAdapter)->isActive()) {
-// peGeometryAdapter->setLinearVelolocity(initalVelocity);
-// geoIdMap.insert(
-// std::make_pair(std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(peGeometryAdapter)->getSystemID(),
-// std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(peGeometryAdapter)));
-// }
-// SetBcBlocksBlockVisitor setBcVisitor(interactor);
-// grid->accept(setBcVisitor);
-//
-// // std::vector< std::shared_ptr<Block3D> > blockVector;
-// // UbTupleInt3 blockNX=grid->getBlockNX();
-// // SPtr<GbObject3D> geoObject(interactor->getGbObject3D());
-// // double ext = 0.0;
-// // std::array<double, 6> AABB ={
-// // geoObject->getX1Minimum(),geoObject->getX2Minimum(),geoObject->getX3Minimum(),geoObject->getX1Maximum(),geoObject->getX2Maximum(),geoObject->getX3Maximum()
-// // }; grid->getBlocksByCuboid(AABB[0]-(double)val<1>(blockNX)*ext, AABB[1]-(double)val<2>(blockNX)*ext,
-// // AABB[2]-(double)val<3>(blockNX)*ext, AABB[3]+(double)val<1>(blockNX)*ext, AABB[4]+(double)val<2>(blockNX)*ext,
-// // AABB[5]+(double)val<3>(blockNX)*ext, blockVector); for (std::shared_ptr<Block3D> block : blockVector)
-// //{
-// // if (block->getKernel())
-// // {
-// // interactor->setBCBlock(block);
-// // //UBLOG(logINFO, "DemCoProcessor::addInteractor() rank = "<<comm->getProcessID());
-// // }
-// //}
-//
-// interactor->initInteractor();
-//
-// physicsEngineGeometrieAdapters.push_back(peGeometryAdapter);
-//}
-//
-//std::shared_ptr<PhysicsEngineGeometryAdapter> DemCoProcessor::createPhysicsEngineGeometryAdapter(
-// std::shared_ptr<MovableObjectInteractor> interactor,
-// std::shared_ptr<PhysicsEngineMaterialAdapter> physicsEngineMaterial) const
-//{
-// const int id = static_cast<int>(interactors.size() - 1);
-// SPtr<GbSphere3D> vfSphere = std::static_pointer_cast<GbSphere3D>(interactor->getGbObject3D());
-// const Vector3D position(vfSphere->getX1Centroid(), vfSphere->getX2Centroid(), vfSphere->getX3Centroid());
-// auto peGeometryAdapter = this->physicsEngineSolver->createPhysicsEngineGeometryAdapter(
-// id, position, vfSphere->getRadius(), physicsEngineMaterial);
-// interactor->setPhysicsEngineGeometry(peGeometryAdapter);
-// return peGeometryAdapter;
-//}
-//
-//void DemCoProcessor::process(double actualTimeStep)
-//{
-//#ifdef TIMING
-// timer.resetAndStart();
-//#endif
-//
-// this->applyForcesOnGeometries();
-//
-//#ifdef TIMING
-// if (comm->isRoot())
-// UBLOG(logINFO, "DemCoProcessor::process start step: " << actualTimeStep);
-// if (comm->isRoot())
-// UBLOG(logINFO, "DemCoProcessor::applyForcesOnGeometries() time = " << timer.stop() << " s");
-//#endif
-//
-// if (scheduler->isDue(actualTimeStep)) {
-// // UBLOG(logINFO, "DemCoProcessor::update - START - timestep = " << actualTimeStep);
-// const double demTimeStepsPerIteration = scheduler->getMinStep();
-//
-// if (demTimeStepsPerIteration != 1)
-// this->scaleForcesAndTorques(1.0 / demTimeStepsPerIteration);
-//
-//#ifdef TIMING
-// if (comm->isRoot())
-// UBLOG(logINFO, "DemCoProcessor::scaleForcesAndTorques() time = " << timer.stop() << " s");
-// if (comm->isRoot())
-// UBLOG(logINFO, "DemCoProcessor::calculateDemTimeStep():");
-//#endif
-//
-// if (this->intermediateDemSteps == 1)
-// this->calculateDemTimeStep(demTimeStepsPerIteration);
-//
-// //#ifdef TIMING
-// // if (comm->isRoot()) UBLOG(logINFO, "DemCoProcessor::calculateDemTimeStep() time = "<<timer.stop()<<"
-// // s");
-// //#endif
-// // if ((int)actualTimeStep % 100 == 0)
-// //{
-// // if (std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometries[0])->isActive())
-// // {
-// // //UBLOG(logINFO, "v: (x,y,z) " << physicsEngineGeometries[0]->getLinearVelocity() << " actualTimeStep
-// // = " << UbSystem::toString(actualTimeStep));
-// // }
-// //}
-//
-// // during the intermediate time steps of the collision response, the currently acting forces
-// // (interaction forces, gravitational force, ...) have to remain constant.
-// // Since they are reset after the call to collision response, they have to be stored explicitly before.
-// // Then they are set again after each intermediate step.
-//
-// this->moveVfGeoObjects();
-//
-//#ifdef TIMING
-// if (comm->isRoot())
-// UBLOG(logINFO, "DemCoProcessor::moveVfGeoObject() time = " << timer.stop() << " s");
-//#endif
-//
-// grid->accept(*boundaryConditionsBlockVisitor.get());
-//
-//#ifdef TIMING
-// if (comm->isRoot())
-// UBLOG(logINFO, "grid->accept(*boundaryConditionsBlockVisitor.get()) time = " << timer.stop() << " s");
-//#endif
-//
-// // UBLOG(logINFO, "DemCoProcessor::update - END - timestep = " << actualTimeStep);
-// }
-//
-//#ifdef TIMING
-// if (comm->isRoot())
-// UBLOG(logINFO, "DemCoProcessor::process stop step: " << actualTimeStep);
-//#endif
-//}
-////////////////////////////////////////////////////////////////////////////
-//std::shared_ptr<PhysicsEngineSolverAdapter> DemCoProcessor::getPhysicsEngineSolver() { return physicsEngineSolver; }
-//
-//void DemCoProcessor::applyForcesOnGeometries()
-//{
-// for (int i = 0; i < physicsEngineGeometrieAdapters.size(); i++) {
-// if (std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometrieAdapters[i])->isActive()) {
-// this->setForcesToObject(grid, interactors[i], physicsEngineGeometrieAdapters[i]);
-//
-// // physicsEngineGeometries[i]->setLinearVelolocity(Vector3D(-0.001, 0.0, 0.0));
-// // physicsEngineGeometries[i]->setAngularVelocity(Vector3D(0.01, 0.01, 0.01));
-// // UBLOG(logINFO, "v: (x,y,z) " << physicsEngineGeometries[i]->getLinearVelocity());
-// }
-// }
-//}
-//
-//void DemCoProcessor::setForcesToObject(SPtr<Grid3D> grid, SPtr<MovableObjectInteractor> interactor,
-// std::shared_ptr<PhysicsEngineGeometryAdapter> physicsEngineGeometry)
-//{
-// for (BcNodeIndicesMap::value_type t : interactor->getBcNodeIndicesMap()) {
-// SPtr<Block3D> block = t.first;
-// SPtr<ILBMKernel> kernel = block->getKernel();
-// SPtr<BCArray3D> bcArray = kernel->getBCProcessor()->getBCArray();
-// SPtr<DistributionArray3D> distributions = kernel->getDataSet()->getFdistributions();
-// distributions->swap();
-//
-// std::set<std::vector<int>> &transNodeIndicesSet = t.second;
-// for (std::vector<int> node : transNodeIndicesSet) {
-// int x1 = node[0];
-// int x2 = node[1];
-// int x3 = node[2];
-//
-// if (kernel->isInsideOfDomain(x1, x2, x3) && bcArray->isFluid(x1, x2, x3)) {
-// // TODO: calculate assumed boundary position
-//
-// const Vector3D worldCoordinates = grid->getNodeCoordinates(block, x1, x2, x3);
-// const auto boundaryVelocity = physicsEngineGeometry->getVelocityAtPosition(worldCoordinates);
-//
-// SPtr<BoundaryConditions> bc = bcArray->getBC(x1, x2, x3);
-// const Vector3D force = forceCalculator->getForces(x1, x2, x3, distributions, bc, boundaryVelocity);
-// physicsEngineGeometry->addForceAtPosition(force, worldCoordinates);
-// }
-// }
-// distributions->swap();
-// }
-//}
-//
-//void DemCoProcessor::scaleForcesAndTorques(double scalingFactor)
-//{
-// for (int i = 0; i < physicsEngineGeometrieAdapters.size(); i++) {
-// if (std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometrieAdapters[i])->isActive()) {
-// const Vector3D force = physicsEngineGeometrieAdapters[i]->getForce() * scalingFactor;
-// const Vector3D torque = physicsEngineGeometrieAdapters[i]->getTorque() * scalingFactor;
-//
-// physicsEngineGeometrieAdapters[i]->resetForceAndTorque();
-//
-// physicsEngineGeometrieAdapters[i]->setForce(force);
-// physicsEngineGeometrieAdapters[i]->setTorque(torque);
-//
-// // UBLOG(logINFO, "F: (x,y,z) " << force);
-// // UBLOG(logINFO, "T: (x,y,z) " << torque);
-// }
-// }
-//}
-//
-//void DemCoProcessor::calculateDemTimeStep(double step)
-//{
-// physicsEngineSolver->runTimestep(step);
-//
-//#ifdef TIMING
-// if (comm->isRoot())
-// UBLOG(logINFO, " physicsEngineSolver->runTimestep() time = " << timer.stop() << " s");
-//#endif
-//}
-//
-//void DemCoProcessor::moveVfGeoObjects()
-//{
-// for (int i = 0; i < interactors.size(); i++) {
-// if (std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometrieAdapters[i])->isActive()) {
-// if (std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometrieAdapters[i])
-// ->getSemiactive()) {
-// walberla::pe::RigidBody *peGeoObject = getPeGeoObject(
-// std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometrieAdapters[i])
-// ->getSystemID());
-// if (peGeoObject != nullptr) {
-// std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometrieAdapters[i])
-// ->setGeometry(peGeoObject);
-// interactors[i]->moveGbObjectTo(physicsEngineGeometrieAdapters[i]->getPosition());
-// std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometrieAdapters[i])
-// ->setSemiactive(false);
-// } else {
-// std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometrieAdapters[i])
-// ->setInactive();
-// }
-// } else {
-// interactors[i]->moveGbObjectTo(physicsEngineGeometrieAdapters[i]->getPosition());
-// }
-// }
-// }
-//}
-//
-//bool DemCoProcessor::isDemObjectInAABB(std::array<double, 6> AABB)
-//{
-// bool result = false;
-// for (int i = 0; i < interactors.size(); i++) {
-// if (std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometrieAdapters[i])->isActive()) {
-// SPtr<GbObject3D> geoObject = interactors[i]->getGbObject3D();
-// std::array<double, 2> minMax1;
-// std::array<double, 2> minMax2;
-// std::array<double, 2> minMax3;
-// minMax1[0] = geoObject->getX1Minimum();
-// minMax2[0] = geoObject->getX2Minimum();
-// minMax3[0] = geoObject->getX3Minimum();
-// minMax1[1] = geoObject->getX1Maximum();
-// minMax2[1] = geoObject->getX2Maximum();
-// minMax3[1] = geoObject->getX3Maximum();
-//
-// for (int x3 = 0; x3 < 2; x3++)
-// for (int x2 = 0; x2 < 2; x2++)
-// for (int x1 = 0; x1 < 2; x1++) {
-// result =
-// result || (minMax1[x1] >= AABB[0] && minMax2[x2] >= AABB[1] && minMax3[x3] >= AABB[2] &&
-// minMax1[x1] <= AABB[3] && minMax2[x2] <= AABB[4] && minMax3[x3] <= AABB[5]);
-// }
-// }
-// }
-//
-// std::vector<int> values;
-// values.push_back((int)result);
-// std::vector<int> rvalues = comm->gather(values);
-//
-// if (comm->isRoot()) {
-// for (int i = 0; i < (int)rvalues.size(); i++) {
-// result = result || (bool)rvalues[i];
-// }
-// }
-// int iresult = (int)result;
-// comm->broadcast(iresult);
-// result = (bool)iresult;
-//
-// return result;
-//}
-//
-//int DemCoProcessor::addSurfaceTriangleSet(std::vector<UbTupleFloat3> &nodes, std::vector<UbTupleInt3> &triangles)
-//{
-// for (int i = 0; i < interactors.size(); i++) {
-// if (std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometrieAdapters[i])->isActive()) {
-// interactors[i]->getGbObject3D()->addSurfaceTriangleSet(nodes, triangles);
-// }
-// }
-// return (int)interactors.size();
-//}
-//
-//void DemCoProcessor::getObjectsPropertiesVector(std::vector<double> &p)
-//{
-// for (int i = 0; i < interactors.size(); i++) {
-// if (std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometrieAdapters[i])->isActive()) {
-// p.push_back(i);
-// p.push_back(interactors[i]->getGbObject3D()->getX1Centroid());
-// p.push_back(interactors[i]->getGbObject3D()->getX2Centroid());
-// p.push_back(interactors[i]->getGbObject3D()->getX3Centroid());
-// Vector3D v = physicsEngineGeometrieAdapters[i]->getLinearVelocity();
-// p.push_back(v[0]);
-// p.push_back(v[1]);
-// p.push_back(v[2]);
-// }
-// }
-//}
-//
-//void DemCoProcessor::addPeGeo(walberla::pe::RigidBody *peGeo)
-//{
-// auto geometry = getPeGeoAdapter(peGeo->getSystemID());
-// if (geometry != nullptr) {
-// geometry->setActive();
-// geometry->setGeometry(peGeo);
-// return;
-// } else
-// return;
-//}
-//
-//void DemCoProcessor::removePeGeo(walberla::pe::RigidBody *peGeo)
-//{
-// auto geometry = getPeGeoAdapter(peGeo->getSystemID());
-// if (geometry != nullptr) {
-// geometry->setSemiactive(true);
-// } else
-// throw UbException(UB_EXARGS, "PeGeo SystemId=" + UbSystem::toString(peGeo->getSystemID()) +
-// " is not matching geometry ID");
-//}
-//
-//void DemCoProcessor::addPeShadowGeo(walberla::pe::RigidBody *peGeo)
-//{
-// auto geometry = getPeGeoAdapter(peGeo->getSystemID());
-// if (geometry != nullptr) {
-// geometry->setActive();
-// geometry->setGeometry(peGeo);
-// return;
-// } else
-// throw UbException(UB_EXARGS,
-// "PeGeo ID=" + UbSystem::toString(peGeo->getSystemID()) + " is not matching geometry ID");
-//}
-//
-//void DemCoProcessor::removePeShadowGeo(walberla::pe::RigidBody *peGeo)
-//{
-// auto geometry = getPeGeoAdapter(peGeo->getSystemID());
-//
-// if (geometry != nullptr) {
-// geometry->setSemiactive(true);
-// } else
-// throw UbException(UB_EXARGS,
-// "PeGeo ID=" + UbSystem::toString(peGeo->getSystemID()) + " is not matching geometry ID");
-//}
-//
-//bool DemCoProcessor::isSpheresIntersection(double centerX1, double centerX2, double centerX3, double d)
-//{
-// bool result = false;
-// for (int i = 0; i < interactors.size(); i++) {
-// if (std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometrieAdapters[i])->isActive()) {
-// SPtr<GbObject3D> sphere = interactors[i]->getGbObject3D();
-// result = result ||
-// (sqrt(pow(sphere->getX1Centroid() - centerX1, 2.0) + pow(sphere->getX2Centroid() - centerX2, 2.0) +
-// pow(sphere->getX3Centroid() - centerX3, 2.0)) <= d);
-// }
-// }
-// std::vector<int> values;
-// values.push_back((int)result);
-// std::vector<int> rvalues = comm->gather(values);
-//
-// if (comm->isRoot()) {
-// for (int i = 0; i < (int)rvalues.size(); i++) {
-// result = result || (bool)rvalues[i];
-// }
-// }
-// int iresult = (int)result;
-// comm->broadcast(iresult);
-// result = (bool)iresult;
-//
-// return result;
-//}
-//
-//void DemCoProcessor::distributeIDs()
-//{
-// std::vector<unsigned long long> peIDsSend;
-// std::vector<int> vfIDsSend;
-//
-// for (int i = 0; i < interactors.size(); i++) {
-// if (std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometrieAdapters[i])->isActive()) {
-// peIDsSend.push_back(
-// std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometrieAdapters[i])
-// ->getSystemID());
-// vfIDsSend.push_back(interactors[i]->getID());
-// }
-// }
-//
-// std::vector<unsigned long long> peIDsRecv;
-// std::vector<int> vfIDsRecv;
-//
-// comm->allGather(peIDsSend, peIDsRecv);
-// comm->allGather(vfIDsSend, vfIDsRecv);
-//
-// std::map<int, unsigned long long> idMap;
-//
-// for (int i = 0; i < peIDsRecv.size(); i++) {
-// idMap.insert(std::make_pair(vfIDsRecv[i], peIDsRecv[i]));
-// }
-//
-// for (int i = 0; i < interactors.size(); i++) {
-// std::map<int, unsigned long long>::const_iterator it;
-// if ((it = idMap.find(interactors[i]->getID())) == idMap.end()) {
-// throw UbException(UB_EXARGS, "Interactor ID = " + UbSystem::toString(interactors[i]->getID()) +
-// " is invalid! The DEM object may be not in PE domain!");
-// }
-//
-// std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometrieAdapters[i])
-// ->setSystemID(it->second);
-//
-// geoIdMap.insert(std::make_pair(
-// it->second, std::dynamic_pointer_cast<PePhysicsEngineGeometryAdapter>(physicsEngineGeometrieAdapters[i])));
-// }
-//}
-////////////////////////////////////////////////////////////////////////////
-//void DemCoProcessor::setBlockVisitor(std::shared_ptr<BoundaryConditionsBlockVisitor> boundaryConditionsBlockVisitor)
-//{
-// this->boundaryConditionsBlockVisitor = boundaryConditionsBlockVisitor;
-//}
-////////////////////////////////////////////////////////////////////////////
-//walberla::pe::RigidBody *DemCoProcessor::getPeGeoObject(walberla::id_t id)
-//{
-// std::shared_ptr<walberla::blockforest::BlockForest> forest =
-// std::dynamic_pointer_cast<PePhysicsEngineSolverAdapter>(physicsEngineSolver)->getBlockForest();
-// std::shared_ptr<walberla::domain_decomposition::BlockDataID> storageId =
-// std::dynamic_pointer_cast<PePhysicsEngineSolverAdapter>(physicsEngineSolver)->getStorageId();
-// std::shared_ptr<walberla::pe::BodyStorage> globalBodyStorage =
-// std::dynamic_pointer_cast<PePhysicsEngineSolverAdapter>(physicsEngineSolver)->getGlobalBodyStorage();
-//
-// return walberla::pe::getBody(*globalBodyStorage, *forest, *storageId, id,
-// walberla::pe::StorageSelect::LOCAL | walberla::pe::StorageSelect::SHADOW);
-//}
-//////////////////////////////////////////////////////////////////////////////
-//std::shared_ptr<PePhysicsEngineGeometryAdapter> DemCoProcessor::getPeGeoAdapter(unsigned long long systemId)
-//{
-// std::map<unsigned long long, std::shared_ptr<PePhysicsEngineGeometryAdapter>>::const_iterator it;
-// if ((it = geoIdMap.find(systemId)) == geoIdMap.end()) {
-// return nullptr;
-// } else
-// return it->second;
-//}
-
-LiggghtsCoProcessor::LiggghtsCoProcessor()
-{
-}
-
-LiggghtsCoProcessor::~LiggghtsCoProcessor()
-{
-}
diff --git a/src/cpu/LiggghtsCoupling/LiggghtsCoProcessor.h b/src/cpu/LiggghtsCoupling/LiggghtsCoProcessor.h
deleted file mode 100644
index 380451103ba7b7b8b6ca5b6d9711351f643a9205..0000000000000000000000000000000000000000
--- a/src/cpu/LiggghtsCoupling/LiggghtsCoProcessor.h
+++ /dev/null
@@ -1,149 +0,0 @@
-//=======================================================================================
-// ____ ____ __ ______ __________ __ __ __ __
-// \ \ | | | | | _ \ |___ ___| | | | | / \ | |
-// \ \ | | | | | |_) | | | | | | | / \ | |
-// \ \ | | | | | _ / | | | | | | / /\ \ | |
-// \ \ | | | | | | \ \ | | | \__/ | / ____ \ | |____
-// \ \ | | |__| |__| \__\ |__| \________/ /__/ \__\ |_______|
-// \ \ | | ________________________________________________________________
-// \ \ | | | ______________________________________________________________|
-// \ \| | | | __ __ __ __ ______ _______
-// \ | | |_____ | | | | | | | | | _ \ / _____)
-// \ | | _____| | | | | | | | | | | \ \ \_______
-// \ | | | | |_____ | \_/ | | | | |_/ / _____ |
-// \ _____| |__| |________| \_______/ |__| |______/ (_______/
-//
-// This file is part of VirtualFluids. VirtualFluids is free software: you can
-// redistribute it and/or modify it under the terms of the GNU General Public
-// License as published by the Free Software Foundation, either version 3 of
-// the License, or (at your option) any later version.
-//
-// VirtualFluids is distributed in the hope that it will be useful, but WITHOUT
-// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
-// FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
-// for more details.
-//
-// You should have received a copy of the GNU General Public License along
-// with VirtualFluids (see COPYING.txt). If not, see <http://www.gnu.org/licenses/>.
-//
-//! \file LiggghtsCoProcessor.h
-//! \ingroup LiggghtsCoupling
-//! \author Konstantin Kutscher
-//=======================================================================================
-
-#ifndef LIGGGHTS_CO_PROCESSOR_H
-#define LIGGGHTS_CO_PROCESSOR_H
-
-#include "CoProcessor.h"
-
-#include "lammps.h"
-#include "input.h"
-#include "atom.h"
-#include "modify.h"
-#include "fix_lb_coupling_onetoone.h"
-
-class LiggghtsCoProcessor : public CoProcessor
-{
-public:
- LiggghtsCoProcessor();
- virtual ~LiggghtsCoProcessor();
-
-};
-
-#endif
-
-///*
-// * Author: S. Peters
-// * mail: peters@irmb.tu-bs.de
-// */
-//#ifndef DEM_CO_PROCESSOR_H
-//#define DEM_CO_PROCESSOR_H
-//
-//#include <map>
-//#include <memory>
-//#include <vector>
-//
-//#include "Vector3D.h"
-//
-//#include "CoProcessor.h"
-//#include "UbTuple.h"
-//
-//#include <pe/basic.h>
-//
-////#define TIMING
-//
-//#ifdef TIMING
-//#include "UbTiming.h"
-//#endif
-//
-//class PhysicsEngineGeometryAdapter;
-//class PhysicsEngineSolverAdapter;
-//class PePhysicsEngineSolverAdapter;
-//class PhysicsEngineMaterialAdapter;
-//class PePhysicsEngineGeometryAdapter;
-//
-//class UbScheduler;
-//class Grid3D;
-//class ForceCalculator;
-//class Communicator;
-//class MovableObjectInteractor;
-//class Communicator;
-//class BoundaryConditionsBlockVisitor;
-//
-//class DemCoProcessor : public CoProcessor
-//{
-//public:
-// DemCoProcessor(std::shared_ptr<Grid3D> grid, std::shared_ptr<UbScheduler> s, std::shared_ptr<Communicator> comm,
-// std::shared_ptr<ForceCalculator> forceCalculator,
-// std::shared_ptr<PhysicsEngineSolverAdapter> physicsEngineSolver, double intermediatePeSteps = 1.0);
-// virtual ~DemCoProcessor();
-//
-// void addInteractor(std::shared_ptr<MovableObjectInteractor> interactor,
-// std::shared_ptr<PhysicsEngineMaterialAdapter> physicsEngineMaterial,
-// Vector3D initalVelocity = Vector3D(0.0, 0.0, 0.0));
-// void process(double step) override;
-// std::shared_ptr<PhysicsEngineSolverAdapter> getPhysicsEngineSolver();
-// void distributeIDs();
-// void setBlockVisitor(std::shared_ptr<BoundaryConditionsBlockVisitor> blockVisitor);
-// bool isDemObjectInAABB(std::array<double, 6> AABB);
-// int addSurfaceTriangleSet(std::vector<UbTupleFloat3> &nodes, std::vector<UbTupleInt3> &triangles);
-// void getObjectsPropertiesVector(std::vector<double> &p);
-// void addPeGeo(walberla::pe::RigidBody *peGeo);
-// void removePeGeo(walberla::pe::RigidBody *peGeo);
-// void addPeShadowGeo(walberla::pe::RigidBody *peGeo);
-// void removePeShadowGeo(walberla::pe::RigidBody *peGeo);
-// bool isSpheresIntersection(double centerX1, double centerX2, double centerX3, double d);
-//
-//private:
-// std::shared_ptr<PhysicsEngineGeometryAdapter>
-// createPhysicsEngineGeometryAdapter(std::shared_ptr<MovableObjectInteractor> interactor,
-// std::shared_ptr<PhysicsEngineMaterialAdapter> physicsEngineMaterial) const;
-// void applyForcesOnGeometries();
-// void setForcesToObject(SPtr<Grid3D> grid, std::shared_ptr<MovableObjectInteractor> interactor,
-// std::shared_ptr<PhysicsEngineGeometryAdapter> physicsEngineGeometry);
-// void scaleForcesAndTorques(double scalingFactor);
-// void calculateDemTimeStep(double step);
-// void moveVfGeoObjects();
-// walberla::pe::RigidBody *getPeGeoObject(walberla::id_t id);
-// std::shared_ptr<PePhysicsEngineGeometryAdapter> getPeGeoAdapter(unsigned long long systemId);
-//
-//private:
-// std::shared_ptr<Communicator> comm;
-// std::vector<std::shared_ptr<MovableObjectInteractor>> interactors;
-// std::shared_ptr<ForceCalculator> forceCalculator;
-// std::shared_ptr<PePhysicsEngineSolverAdapter> physicsEngineSolver;
-// std::vector<std::shared_ptr<PhysicsEngineGeometryAdapter>> physicsEngineGeometrieAdapters;
-// double intermediateDemSteps;
-// SPtr<BoundaryConditionsBlockVisitor> boundaryConditionsBlockVisitor;
-// // walberla::pe::BodyStorage* bodyStorage; //!< Reference to the central body storage.
-// // walberla::pe::BodyStorage* bodyStorageShadowCopies; //!< Reference to the body storage containing body shadow
-// // copies.
-//
-// std::map<unsigned long long, std::shared_ptr<PePhysicsEngineGeometryAdapter>> geoIdMap;
-//
-//#ifdef TIMING
-// UbTimer timer;
-//#endif
-//};
-//
-//#endif
diff --git a/src/cpu/LiggghtsCoupling/LiggghtsCouplingCoProcessor.cpp b/src/cpu/LiggghtsCoupling/LiggghtsCouplingCoProcessor.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..6dc8539c672d67a70ec5a28a1ac85673ebcffca3
--- /dev/null
+++ b/src/cpu/LiggghtsCoupling/LiggghtsCouplingCoProcessor.cpp
@@ -0,0 +1,13 @@
+#include "LiggghtsCouplingCoProcessor.h"
+
+LiggghtsCouplingCoProcessor::LiggghtsCouplingCoProcessor()
+{
+}
+
+LiggghtsCouplingCoProcessor::~LiggghtsCouplingCoProcessor()
+{
+}
+
+void LiggghtsCouplingCoProcessor::process(double actualTimeStep)
+{
+}
\ No newline at end of file
diff --git a/src/cpu/LiggghtsCoupling/LiggghtsCouplingCoProcessor.h b/src/cpu/LiggghtsCoupling/LiggghtsCouplingCoProcessor.h
new file mode 100644
index 0000000000000000000000000000000000000000..d186aa750eac9766d2a7293898b779c91fb83214
--- /dev/null
+++ b/src/cpu/LiggghtsCoupling/LiggghtsCouplingCoProcessor.h
@@ -0,0 +1,56 @@
+//=======================================================================================
+// ____ ____ __ ______ __________ __ __ __ __
+// \ \ | | | | | _ \ |___ ___| | | | | / \ | |
+// \ \ | | | | | |_) | | | | | | | / \ | |
+// \ \ | | | | | _ / | | | | | | / /\ \ | |
+// \ \ | | | | | | \ \ | | | \__/ | / ____ \ | |____
+// \ \ | | |__| |__| \__\ |__| \________/ /__/ \__\ |_______|
+// \ \ | | ________________________________________________________________
+// \ \ | | | ______________________________________________________________|
+// \ \| | | | __ __ __ __ ______ _______
+// \ | | |_____ | | | | | | | | | _ \ / _____)
+// \ | | _____| | | | | | | | | | | \ \ \_______
+// \ | | | | |_____ | \_/ | | | | |_/ / _____ |
+// \ _____| |__| |________| \_______/ |__| |______/ (_______/
+//
+// This file is part of VirtualFluids. VirtualFluids is free software: you can
+// redistribute it and/or modify it under the terms of the GNU General Public
+// License as published by the Free Software Foundation, either version 3 of
+// the License, or (at your option) any later version.
+//
+// VirtualFluids is distributed in the hope that it will be useful, but WITHOUT
+// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+// FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+// for more details.
+//
+// You should have received a copy of the GNU General Public License along
+// with VirtualFluids (see COPYING.txt). If not, see <http://www.gnu.org/licenses/>.
+//
+//! \file LiggghtsCouplingCoProcessor.h
+//! \ingroup LiggghtsCoupling
+//! \author Konstantin Kutscher
+//=======================================================================================
+
+#ifndef LiggghtsCouplingCoProcessor_h
+#define LiggghtsCouplingCoProcessor_h
+
+#include "CoProcessor.h"
+
+#include "lammps.h"
+#include "input.h"
+#include "atom.h"
+#include "modify.h"
+#include "fix_lb_coupling_onetoone.h"
+
+class LiggghtsCouplingCoProcessor : public CoProcessor
+{
+public:
+ LiggghtsCouplingCoProcessor();
+ virtual ~LiggghtsCouplingCoProcessor();
+
+ void process(double actualTimeStep) override;
+
+};
+
+#endif
+
diff --git a/src/cpu/LiggghtsCoupling/LiggghtsCouplingWrapper.cpp b/src/cpu/LiggghtsCoupling/LiggghtsCouplingWrapper.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..9be87887a26d654d03dc8a32ed9e456ec352fef2
--- /dev/null
+++ b/src/cpu/LiggghtsCoupling/LiggghtsCouplingWrapper.cpp
@@ -0,0 +1,85 @@
+/*
+ * This file is part of the LBDEMcoupling software.
+ *
+ * LBDEMcoupling is free software: you can redistribute it and/or modify
+ * it under the terms of the GNU General Public License as published by
+ * the Free Software Foundation, version 3.
+ *
+ * This program is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ * GNU General Public License for more details.
+ *
+ * You should have received a copy of the GNU General Public License
+ * along with this program. If not, see <http://www.gnu.org/licenses/>.
+ *
+ * Copyright 2014 Johannes Kepler University Linz
+ *
+ * Author: Philippe Seil (philippe.seil@jku.at)
+ */
+
+#include "LiggghtsCouplingWrapper.h"
+#include "mpi.h"
+#include <iostream>
+#include <sstream>
+
+LiggghtsCouplingWrapper::LiggghtsCouplingWrapper(char **argv, MPI_Comm communicator)
+ : lmp(0)
+{
+ // todo: get LAMMPS to recognize command line options
+ int argc_lmp = 1;
+ char **argv_lmp = 0;
+ argv_lmp = new char*[1];
+ argv_lmp[0] = argv[0];
+
+ lmp = new LAMMPS_NS::LAMMPS(argc_lmp,argv_lmp,communicator);
+
+ // delete[] argv_lmp[0];
+ delete[] argv_lmp;
+}
+void LiggghtsCouplingWrapper::execFile(char* const fname)
+{
+ lmp->input->file(fname);
+}
+void LiggghtsCouplingWrapper::execCommand(std::stringstream const &cmd)
+{
+ lmp->input->one(cmd.str().c_str());
+}
+void LiggghtsCouplingWrapper::execCommand(char* const cmd)
+{
+ lmp->input->one(cmd);
+}
+int LiggghtsCouplingWrapper::getNumParticles()
+{
+ return lammps_get_natoms(lmp);
+}
+void LiggghtsCouplingWrapper::setVariable(char const *name, double value)
+{
+ std::stringstream cmd;
+ cmd << "variable " << name << " equal " << value;
+ std::cout << cmd.str() << std::endl;
+ execCommand(cmd);
+}
+void LiggghtsCouplingWrapper::setVariable(char const *name, std::string &value)
+{
+ std::stringstream cmd;
+ cmd << "variable " << name << " string " << value;
+ std::cout << cmd.str() << std::endl;
+ execCommand(cmd);
+}
+void LiggghtsCouplingWrapper::run(int nSteps)
+{
+ std::stringstream cmd;
+ cmd << "run " << nSteps;
+ execCommand(cmd);
+}
+void LiggghtsCouplingWrapper::runUpto(int nSteps)
+{
+ std::stringstream cmd;
+ cmd << "run " << nSteps << " upto";
+ execCommand(cmd);
+}
+
+
+
+
diff --git a/src/cpu/LiggghtsCoupling/LiggghtsCouplingWrapper.h b/src/cpu/LiggghtsCoupling/LiggghtsCouplingWrapper.h
new file mode 100644
index 0000000000000000000000000000000000000000..a745a7e967ee7852a11cd37452012951e421c347
--- /dev/null
+++ b/src/cpu/LiggghtsCoupling/LiggghtsCouplingWrapper.h
@@ -0,0 +1,47 @@
+/*
+ * This file is part of the LBDEMcoupling software.
+ *
+ * LBDEMcoupling is free software: you can redistribute it and/or modify
+ * it under the terms of the GNU General Public License as published by
+ * the Free Software Foundation, version 3.
+ *
+ * This program is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ * GNU General Public License for more details.
+ *
+ * You should have received a copy of the GNU General Public License
+ * along with this program. If not, see <http://www.gnu.org/licenses/>.
+ *
+ * Copyright 2014 Johannes Kepler University Linz
+ *
+ * Author: Philippe Seil (philippe.seil@jku.at)
+ */
+
+#ifndef LIGGGHTSCOUPLINGWRAPPER_H
+#define LIGGGHTSCOUPLINGWRAPPER_H
+
+// necessary LAMMPS/LIGGGHTS includes
+
+#include "lammps.h"
+#include "input.h"
+#include "library.h"
+#include "library_cfd_coupling.h"
+
+class LiggghtsCouplingWrapper {
+public:
+ LiggghtsCouplingWrapper(char **argv, MPI_Comm communicator);
+ void execFile(char* const fname);
+ void execCommand(std::stringstream const &cmd);
+ void execCommand(char* const cmd);
+ void run(int nSteps);
+ void runUpto(int nSteps);
+ int getNumParticles();
+ void setVariable(char const *name, double value);
+ void setVariable(char const *name, std::string &value);
+
+ //private:
+ LAMMPS_NS::LAMMPS *lmp;
+};
+
+#endif /* LIGGGHTSCOUPLINGWRAPPER_H */