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/* Copyright (c) 2008 The University of Notre Dame. All Rights Reserved. |
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/* Copyright (c) 2008, 2009 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* |
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* Created by Charles F. Vardeman II on 11 Dec 2006. |
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* @author Charles F. Vardeman II |
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* @version $Id: ConvexHull.cpp,v 1.13 2008-11-14 15:44:34 chuckv Exp $ |
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* @version $Id: ConvexHull.cpp,v 1.14 2009-10-12 20:11:29 chuckv Exp $ |
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* |
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*/ |
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} |
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std::cout << "Number of surface atoms is: " << Ns_ << std::endl; |
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localVel.push_back(vel.y()); |
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localVel.push_back(vel.z()); |
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RealType bdmass = bodydoubles[idx]->getMass(); |
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localMass.push_back(bdmass); |
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localPtsMap.push_back(idx); |
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} |
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localPtArraySize = int(localPts.size()/3.0); |
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MPI::COMM_WORLD.Allgather(&localPtArraySize,1,MPI::INT,&NstoProc_[0],1,MPI::INT); |
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std::vector<double> globalVel(nglobalPts); |
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std::vector<double> globalMass(Nsglobal_); |
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isSurfaceID.resize(nglobalPts); |
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int noffset = vecdispls_[myrank_]; |
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/* gather the potential hull */ |
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MPI::COMM_WORLD.Allgatherv(&localPts[0],localPtArraySize,MPI::DOUBLE,&globalPts[0],&vecNstoProc_[0],&vecdispls_[0],MPI::DOUBLE); |
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MPI::COMM_WORLD.Allgatherv(&localVel[0],localPtArraySize,MPI::DOUBLE,&globalVel[0],&vecNstoProc_[0],&vecdispls_[0],MPI::DOUBLE); |
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MPI::COMM_WORLD.Allgatherv(&localPts[0],localPtArraySize*3,MPI::DOUBLE,&globalPts[0],&vecNstoProc_[0],&vecdispls_[0],MPI::DOUBLE); |
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MPI::COMM_WORLD.Allgatherv(&localVel[0],localPtArraySize*3,MPI::DOUBLE,&globalVel[0],&vecNstoProc_[0],&vecdispls_[0],MPI::DOUBLE); |
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MPI::COMM_WORLD.Allgatherv(&localMass[0],localPtArraySize,MPI::DOUBLE,&globalMass[0],&NstoProc_[0],&displs_[0],MPI::DOUBLE); |
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/* |
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int tmpidx = 0; |
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if (myrank_ == 0){ |
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for (i = 0; i < globalPts.size(); i++){ |
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std::cout << globalPts[i] << std::endl; |
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for (i = 0; i < nglobalPts-3; i++){ |
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std::cout << "Au " << globalPts[tmpidx] << " " << globalPts[tmpidx+1] << " " << globalPts[tmpidx +2] << std::endl; |
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tmpidx = tmpidx + 3; |
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} |
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} |
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*/ |
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// Free previous hull |
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qh_freeqhull(!qh_ALL); |
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qh_memfreeshort(&curlong, &totlong); |
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std::cerr << "qhull internal warning (main): did not free %d bytes of long memory (%d pieces) " |
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<< totlong << curlong << std::endl; |
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if (qh_new_qhull(dim_, nglobalPts, &globalPts[0], ismalloc, |
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if (qh_new_qhull(dim_, Nsglobal_, &globalPts[0], ismalloc, |
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const_cast<char *>(options_.c_str()), NULL, stderr)){ |
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sprintf(painCave.errMsg, "ConvexHull: Qhull failed to compute global convex hull"); |
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} //FORALLfacets |
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/* |
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/* |
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std::cout << surfaceSDs_.size() << std::endl; |
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for (SD = surfaceSDs_.begin(); SD != surfaceSDs_.end(); ++SD){ |
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Vector3d thisatom = (*SD)->getPos(); |
