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/* Copyright (c) 2010 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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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
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* |
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* ConvexHull.cpp |
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* |
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* Purpose: To calculate convexhull, hull volume libqhull. |
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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 $Id$ |
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* |
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*/ |
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|
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/* Standard includes independent of library */ |
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|
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#include <iostream> |
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#include <fstream> |
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#include <list> |
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#include <algorithm> |
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#include <iterator> |
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#include "math/ConvexHull.hpp" |
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#include "utils/simError.h" |
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|
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif |
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|
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#include "math/qhull.hpp" |
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|
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#ifdef HAVE_QHULL |
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using namespace OpenMD; |
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|
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ConvexHull::ConvexHull() : Hull(), dim_(3), options_("qhull Qt Pp") { |
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} |
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|
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void ConvexHull::computeHull(std::vector<StuntDouble*> bodydoubles) { |
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|
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int numpoints = bodydoubles.size(); |
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|
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Triangles_.clear(); |
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|
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vertexT *vertex, **vertexp; |
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facetT *facet; |
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setT *vertices; |
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int curlong, totlong; |
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// pointT *intPoint; |
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|
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std::vector<double> ptArray(numpoints*dim_); |
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|
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// Copy the positon vector into a points vector for qhull. |
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std::vector<StuntDouble*>::iterator SD; |
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int i = 0; |
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|
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for (SD =bodydoubles.begin(); SD != bodydoubles.end(); ++SD){ |
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Vector3d pos = (*SD)->getPos(); |
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ptArray[dim_ * i] = pos.x(); |
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ptArray[dim_ * i + 1] = pos.y(); |
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ptArray[dim_ * i + 2] = pos.z(); |
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i++; |
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} |
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|
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/* Clean up memory from previous convex hull calculations */ |
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boolT ismalloc = False; |
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|
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/* compute the hull for our local points (or all the points for single |
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processor versions) */ |
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if (qh_new_qhull(dim_, numpoints, &ptArray[0], ismalloc, |
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const_cast<char *>(options_.c_str()), NULL, stderr)) { |
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|
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sprintf(painCave.errMsg, "ConvexHull: Qhull failed to compute convex hull"); |
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painCave.isFatal = 1; |
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simError(); |
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|
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} //qh_new_qhull |
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|
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|
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#ifdef IS_MPI |
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//If we are doing the mpi version, set up some vectors for data communication |
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|
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int nproc = MPI::COMM_WORLD.Get_size(); |
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int myrank = MPI::COMM_WORLD.Get_rank(); |
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int localHullSites = 0; |
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|
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std::vector<int> hullSitesOnProc(nproc, 0); |
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std::vector<int> coordsOnProc(nproc, 0); |
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std::vector<int> displacements(nproc, 0); |
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std::vector<int> vectorDisplacements(nproc, 0); |
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|
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std::vector<double> coords; |
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std::vector<double> vels; |
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std::vector<int> indexMap; |
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std::vector<double> masses; |
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|
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FORALLvertices{ |
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localHullSites++; |
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|
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int idx = qh_pointid(vertex->point); |
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|
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indexMap.push_back(idx); |
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|
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coords.push_back(ptArray[dim_ * idx]); |
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coords.push_back(ptArray[dim_ * idx + 1]); |
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coords.push_back(ptArray[dim_ * idx + 2]); |
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|
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StuntDouble* sd = bodydoubles[idx]; |
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|
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Vector3d vel = sd->getVel(); |
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vels.push_back(vel.x()); |
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vels.push_back(vel.y()); |
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vels.push_back(vel.z()); |
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|
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masses.push_back(sd->getMass()); |
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} |
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|
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MPI::COMM_WORLD.Allgather(&localHullSites, 1, MPI::INT, &hullSitesOnProc[0], |
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1, MPI::INT); |
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|
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int globalHullSites = 0; |
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for (int iproc = 0; iproc < nproc; iproc++){ |
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globalHullSites += hullSitesOnProc[iproc]; |
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coordsOnProc[iproc] = dim_ * hullSitesOnProc[iproc]; |
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} |
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|
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displacements[0] = 0; |
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vectorDisplacements[0] = 0; |
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|
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for (int iproc = 1; iproc < nproc; iproc++){ |
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displacements[iproc] = displacements[iproc-1] + hullSitesOnProc[iproc-1]; |
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vectorDisplacements[iproc] = vectorDisplacements[iproc-1] + coordsOnProc[iproc-1]; |
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} |
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|
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std::vector<double> globalCoords(dim_ * globalHullSites); |
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std::vector<double> globalVels(dim_ * globalHullSites); |
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std::vector<double> globalMasses(globalHullSites); |
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|
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int count = coordsOnProc[myrank]; |
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|
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MPI::COMM_WORLD.Allgatherv(&coords[0], count, MPI::DOUBLE, &globalCoords[0], |
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&coordsOnProc[0], &vectorDisplacements[0], |
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MPI::DOUBLE); |
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|
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MPI::COMM_WORLD.Allgatherv(&vels[0], count, MPI::DOUBLE, &globalVels[0], |
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&coordsOnProc[0], &vectorDisplacements[0], |
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MPI::DOUBLE); |
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|
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MPI::COMM_WORLD.Allgatherv(&masses[0], localHullSites, MPI::DOUBLE, |
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&globalMasses[0], &hullSitesOnProc[0], |
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&displacements[0], MPI::DOUBLE); |
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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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if (curlong || totlong) { |
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sprintf(painCave.errMsg, "ConvexHull: qhull internal warning:\n" |
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"\tdid not free %d bytes of long memory (%d pieces)", |
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totlong, curlong); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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if (qh_new_qhull(dim_, globalHullSites, &globalCoords[0], ismalloc, |
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const_cast<char *>(options_.c_str()), NULL, stderr)){ |
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|
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sprintf(painCave.errMsg, "ConvexHull: Qhull failed to compute global convex hull"); |
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painCave.isFatal = 1; |
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simError(); |
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|
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} //qh_new_qhull |
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|
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#endif |
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// commented out below, so comment out here also. |
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// intPoint = qh interior_point; |
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// RealType calcvol = 0.0; |
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FORALLfacets { |
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Triangle face; |
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//Qhull sets the unit normal in facet->normal |
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Vector3d V3dNormal(facet->normal[0], facet->normal[1], facet->normal[2]); |
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face.setUnitNormal(V3dNormal); |
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|
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RealType faceArea = qh_facetarea(facet); |
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face.setArea(faceArea); |
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|
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vertices = qh_facet3vertex(facet); |
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|
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coordT *center = qh_getcenter(vertices); |
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Vector3d V3dCentroid(center[0], center[1], center[2]); |
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face.setCentroid(V3dCentroid); |
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|
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Vector3d faceVel = V3Zero; |
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Vector3d p[3]; |
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RealType faceMass = 0.0; |
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|
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int ver = 0; |
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|
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FOREACHvertex_(vertices){ |
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int id = qh_pointid(vertex->point); |
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p[ver][0] = vertex->point[0]; |
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p[ver][1] = vertex->point[1]; |
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p[ver][2] = vertex->point[2]; |
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Vector3d vel; |
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RealType mass; |
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|
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#ifdef IS_MPI |
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vel = Vector3d(globalVels[dim_ * id], |
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globalVels[dim_ * id + 1], |
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globalVels[dim_ * id + 2]); |
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mass = globalMasses[id]; |
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|
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// localID will be between 0 and hullSitesOnProc[myrank] if we |
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// own this guy. |
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|
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int localID = id - displacements[myrank]; |
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|
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|
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if (localID >= 0 && localID < hullSitesOnProc[myrank]){ |
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face.addVertexSD(bodydoubles[indexMap[localID]]); |
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}else{ |
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face.addVertexSD(NULL); |
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} |
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#else |
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vel = bodydoubles[id]->getVel(); |
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mass = bodydoubles[id]->getMass(); |
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face.addVertexSD(bodydoubles[id]); |
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#endif |
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faceVel = faceVel + vel; |
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faceMass = faceMass + mass; |
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ver++; |
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} //Foreachvertex |
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|
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face.addVertices(p[0], p[1], p[2]); |
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face.setFacetMass(faceMass); |
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face.setFacetVelocity(faceVel / RealType(3.0)); |
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/* |
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RealType comparea = face.computeArea(); |
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realT calcarea = qh_facetarea (facet); |
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Vector3d V3dCompNorm = -face.computeUnitNormal(); |
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RealType thisOffset = ((0.0-p[0][0])*V3dCompNorm[0] + (0.0-p[0][1])*V3dCompNorm[1] + (0.0-p[0][2])*V3dCompNorm[2]); |
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RealType dist = facet->offset + intPoint[0]*V3dNormal[0] + intPoint[1]*V3dNormal[1] + intPoint[2]*V3dNormal[2]; |
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std::cout << "facet offset and computed offset: " << facet->offset << " " << thisOffset << std::endl; |
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calcvol += -dist*comparea/qh hull_dim; |
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*/ |
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Triangles_.push_back(face); |
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qh_settempfree(&vertices); |
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|
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} //FORALLfacets |
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|
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qh_getarea(qh facet_list); |
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volume_ = qh totvol; |
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area_ = qh totarea; |
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// std::cout << "My volume is: " << calcvol << " qhull volume is:" << volume_ << std::endl; |
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qh_freeqhull(!qh_ALL); |
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qh_memfreeshort(&curlong, &totlong); |
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if (curlong || totlong) { |
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sprintf(painCave.errMsg, "ConvexHull: qhull internal warning:\n" |
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"\tdid not free %d bytes of long memory (%d pieces)", |
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totlong, curlong); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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|
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void ConvexHull::printHull(const std::string& geomFileName) { |
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|
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#ifdef IS_MPI |
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if (worldRank == 0) { |
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#endif |
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FILE *newGeomFile; |
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|
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//create new .md file based on old .md file |
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newGeomFile = fopen(geomFileName.c_str(), "w"); |
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qh_findgood_all(qh facet_list); |
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for (int i = 0; i < qh_PRINTEND; i++) |
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qh_printfacets(newGeomFile, qh PRINTout[i], qh facet_list, NULL, !qh_ALL); |
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|
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fclose(newGeomFile); |
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#ifdef IS_MPI |
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} |
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#endif |
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} |
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#endif //QHULL |
