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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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* 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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#include <mpi.h> |
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#endif |
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using namespace OpenMD; |
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#include "math/qhull.hpp" |
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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/mem.h> |
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#include <qhull/qset.h> |
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#include <qhull/geom.h> |
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#include <qhull/merge.h> |
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#include <qhull/poly.h> |
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#include <qhull/io.h> |
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#include <qhull/stat.h> |
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} |
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using namespace OpenMD; |
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ConvexHull::ConvexHull() : Hull(), dim_(3), options_("qhull Qt Pp") { |
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} |
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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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// pointT *intPoint; |
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std::vector<double> ptArray(numpoints*dim_); |
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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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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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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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} //qh_new_qhull |
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#endif |
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intPoint = qh interior_point; |
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RealType calcvol = 0.0; |
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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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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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face.addVertices(p[0], p[1], p[2]); |
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face.setFacetMass(faceMass); |
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face.setFacetVelocity(faceVel/3.0); |
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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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// 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) { |
