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/* Copyright (c) 2008, 2009, 2010 The University of Notre Dame. All Rights Reserved. |
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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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* [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, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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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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– |
* |
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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: ConvexHull.cpp,v 1.21 2009-11-25 20:02:01 gezelter Exp $ |
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* @version $Id$ |
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* |
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*/ |
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#ifdef HAVE_QHULL |
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extern "C" |
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{ |
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#include <qhull/qhull.h> |
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#include <qhull/libqhull.h> |
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#include <qhull/mem.h> |
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#include <qhull/qset.h> |
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#include <qhull/geom.h> |
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i++; |
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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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/* Clean up memory from previous convex hull calculations*/ |
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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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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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// 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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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 (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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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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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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int localID = id - displacements[myrank]; |
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if (localID >= 0 && localID < hullSitesOnProc[myrank]) |
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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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#endif |
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faceVel = faceVel + vel; |
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faceMass = faceMass + mass; |
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ver++; |
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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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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 (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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void ConvexHull::printHull(const std::string& geomFileName) { |
