--- trunk/src/selection/DistanceFinder.cpp 2012/11/16 15:12:21 1811 +++ trunk/src/selection/DistanceFinder.cpp 2012/12/07 18:33:33 1816 @@ -137,4 +137,67 @@ namespace OpenMD { } return bsResult; } + + +OpenMDBitSet DistanceFinder::find(const OpenMDBitSet& bs, RealType distance, int frame ) { + StuntDouble * center; + Vector3d centerPos; + Snapshot* currSnapshot = info_->getSnapshotManager()->getSnapshot(frame); + 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(frame); + } + } + + OpenMDBitSet bsTemp(nStuntDoubles_); + bsTemp = bs; + bsTemp.parallelReduce(); + + 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(frame); + 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(frame); +#endif + + for (unsigned int j = 0; j < stuntdoubles_.size(); ++j) { + Vector3d r =centerPos - stuntdoubles_[j]->getPos(frame); + currSnapshot->wrapVector(r); + if (r.length() <= distance) { + bsResult.setBitOn(j); + } + } + } + return bsResult; + } }