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/* Copyright (c) 2006 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. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. 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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* 3. 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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* |
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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 1.4 2007-05-30 19:51:07 chuckv Exp $ |
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* |
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*/ |
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|
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#include <iostream> |
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#include <fstream> |
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#include "math/ConvexHull.hpp" |
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|
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using namespace oopse; |
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|
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ConvexHull::ConvexHull() : dim_(3), options_("qhull Qt FA") { |
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} |
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|
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bool ConvexHull::genHull(std::vector<Vector3d> pos) { |
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FILE *outfile = stdout; |
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FILE *errfile = stderr; |
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facetT *facet; |
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int exitcode; |
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boolT ismalloc = False; |
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int curlong,totlong; |
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|
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int numpoints = pos.size(); |
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|
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coordT* points; |
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points = (coordT*) malloc(sizeof(coordT) * (numpoints*dim_)); |
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|
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for (int i=0; i<numpoints; i++) { |
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points[dim_ * i] = pos[i][0]; |
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points[dim_ * i + 1] = pos[i][1]; |
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points[dim_ * i + 2] = pos[i][2]; |
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} |
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|
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|
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qh_initflags (const_cast<char *>(options_.c_str())); |
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qh_init_B (points, numpoints, dim_, ismalloc); |
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qh_qhull(); |
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qh_check_output(); |
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|
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|
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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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|
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|
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|
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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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fprintf (errfile, "qhull internal warning (main): did not free %d bytes of long memory (%d pieces)\n", |
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totlong, curlong); |
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|
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|
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return true; |
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} |
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|
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|
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RealType ConvexHull::getVolume() { |
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return volume_; |
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} |
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|
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void ConvexHull::geomviewHull(const std::string& geomFileName) { |
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|
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std::ofstream newGeomFile; |
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|
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//create new .md file based on old .md file |
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newGeomFile.open(geomFileName.c_str()); |
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|
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|
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newGeomFile.close(); |
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} |