--- trunk/src/selection/DistanceFinder.cpp 2012/10/01 18:21:15 1801 +++ trunk/src/selection/DistanceFinder.cpp 2012/11/16 15:12:21 1811 @@ -42,10 +42,14 @@ #include "selection/DistanceFinder.hpp" #include "primitives/Molecule.hpp" -namespace OpenMD { +#ifdef IS_MPI +#include +#endif +namespace OpenMD { + DistanceFinder::DistanceFinder(SimInfo* info) : info_(info) { - + nStuntDoubles_ = info_->getNGlobalAtoms() + info_->getNGlobalRigidBodies(); stuntdoubles_.resize(nStuntDoubles_); @@ -55,8 +59,8 @@ namespace OpenMD { Atom* atom; Molecule::RigidBodyIterator rbIter; RigidBody* rb; - + for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { @@ -76,21 +80,53 @@ namespace OpenMD { StuntDouble * center; Vector3d centerPos; Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); - OpenMDBitSet bsResult(nStuntDoubles_); + OpenMDBitSet bsResult(nStuntDoubles_); assert(bsResult.size() == bs.size()); - + +#ifdef IS_MPI + int mol; + int proc; + RealType data[3]; + int worldRank = MPI::COMM_WORLD.Get_rank(); +#endif + for (unsigned int j = 0; j < stuntdoubles_.size(); ++j) { if (stuntdoubles_[j]->isRigidBody()) { RigidBody* rb = static_cast(stuntdoubles_[j]); rb->updateAtoms(); } } - - // This will fail in parallel because i might not be on this processor. + + OpenMDBitSet bsTemp(nStuntDoubles_); + bsTemp = bs; + bsTemp.parallelReduce(); - for (int i = bs.firstOnBit(); i != -1; i = bs.nextOnBit(i)) { + for (int i = bsTemp.firstOnBit(); i != -1; i = bsTemp.nextOnBit(i)) { + + // Now, if we own stuntdouble i, we can use the position, but in + // parallel, we'll need to let everyone else know what that + // position is! + +#ifdef IS_MPI + mol = info_->getGlobalMolMembership(i); + proc = info_->getMolToProc(mol); + + if (proc == worldRank) { + center = stuntdoubles_[i]; + centerPos = center->getPos(); + data[0] = centerPos.x(); + data[1] = centerPos.y(); + data[2] = centerPos.z(); + MPI::COMM_WORLD.Bcast(data, 3, MPI::REALTYPE, proc); + } else { + MPI::COMM_WORLD.Bcast(data, 3, MPI::REALTYPE, proc); + centerPos = Vector3d(data); + } +#else center = stuntdoubles_[i]; centerPos = center->getPos(); +#endif + for (unsigned int j = 0; j < stuntdoubles_.size(); ++j) { Vector3d r =centerPos - stuntdoubles_[j]->getPos(); currSnapshot->wrapVector(r); @@ -99,8 +135,6 @@ namespace OpenMD { } } } - return bsResult; } - }