src/math/ConvexHull.cpp

/* Copyright (c) 2006 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 *
 *  ConvexHull.cpp
 *
 *  Purpose: To calculate convexhull, hull volume libqhull.
 *
 *  Created by Charles F. Vardeman II on 11 Dec 2006.
 *  @author  Charles F. Vardeman II
 *  @version $Id: ConvexHull.cpp,v 1.4 2007-05-30 19:51:07 chuckv Exp $
 *
 */

#include <iostream>
#include <fstream>
#include "math/ConvexHull.hpp"

using namespace oopse;

ConvexHull::ConvexHull() : dim_(3), options_("qhull Qt FA") {
}

bool ConvexHull::genHull(std::vector<Vector3d> pos) {
  FILE *outfile = stdout;
  FILE *errfile = stderr;
  facetT *facet;
  int exitcode;
  boolT ismalloc = False;
  int curlong,totlong;
  
  int numpoints = pos.size();
 
  coordT* points;
  points = (coordT*) malloc(sizeof(coordT) * (numpoints*dim_)); 

  for (int i=0; i<numpoints; i++) {
    points[dim_ * i] = pos[i][0];
    points[dim_ * i + 1] = pos[i][1];
    points[dim_ * i + 2] = pos[i][2];           
  }
  
  
  qh_initflags (const_cast<char *>(options_.c_str()));
  qh_init_B (points, numpoints, dim_, ismalloc);
  qh_qhull();
  qh_check_output();
  
  
  qh_getarea(qh facet_list);
  volume_ = qh totvol;                                                  
  area_ = qh totarea;                                           
  
  
  qh_freeqhull(!qh_ALL);
  qh_memfreeshort (&curlong, &totlong);
  if (curlong || totlong)
    fprintf (errfile, "qhull internal warning (main): did not free %d bytes of long memory (%d pieces)\n",
             totlong, curlong);
  
  
  return true;
}


RealType ConvexHull::getVolume() {
  return volume_;
}

void ConvexHull::geomviewHull(const std::string& geomFileName) {
  
  std::ofstream newGeomFile;
  
  //create new .md file based on old .md file
  newGeomFile.open(geomFileName.c_str());
  
  
  newGeomFile.close();
}
Revision:	3143
Committed:	Wed May 30 19:51:07 2007 UTC (17 years, 2 months ago) by chuckv
File size:	3720 byte(s)
Log Message:	Pos copied into a malloc array now.
#	Content
1	/* Copyright (c) 2006 The University of Notre Dame. All Rights Reserved.
2	*
3	* The University of Notre Dame grants you ("Licensee") a
4	* non-exclusive, royalty free, license to use, modify and
5	* redistribute this software in source and binary code form, provided
6	* that the following conditions are met:
7	*
8	* 1. Acknowledgement of the program authors must be made in any
9	* publication of scientific results based in part on use of the
10	* program. An acceptable form of acknowledgement is citation of
11	* the article in which the program was described (Matthew
12	* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
13	* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
14	* Parallel Simulation Engine for Molecular Dynamics,"
15	* J. Comput. Chem. 26, pp. 252-271 (2005))
16	*
17	* 2. Redistributions of source code must retain the above copyright
18	* notice, this list of conditions and the following disclaimer.
19	*
20	* 3. Redistributions in binary form must reproduce the above copyright
21	* notice, this list of conditions and the following disclaimer in the
22	* documentation and/or other materials provided with the
23	* distribution.
24	*
25	* This software is provided "AS IS," without a warranty of any
26	* kind. All express or implied conditions, representations and
27	* warranties, including any implied warranty of merchantability,
28	* fitness for a particular purpose or non-infringement, are hereby
29	* excluded. The University of Notre Dame and its licensors shall not
30	* be liable for any damages suffered by licensee as a result of
31	* using, modifying or distributing the software or its
32	* derivatives. In no event will the University of Notre Dame or its
33	* licensors be liable for any lost revenue, profit or data, or for
34	* direct, indirect, special, consequential, incidental or punitive
35	* damages, however caused and regardless of the theory of liability,
36	* arising out of the use of or inability to use software, even if the
37	* University of Notre Dame has been advised of the possibility of
38	* such damages.
39	*
40	*
41	* ConvexHull.cpp
42	*
43	* Purpose: To calculate convexhull, hull volume libqhull.
44	*
45	* Created by Charles F. Vardeman II on 11 Dec 2006.
46	* @author Charles F. Vardeman II
47	* @version $Id: ConvexHull.cpp,v 1.4 2007-05-30 19:51:07 chuckv Exp $
48	*
49	*/
50
51	#include <iostream>
52	#include <fstream>
53	#include "math/ConvexHull.hpp"
54
55	using namespace oopse;
56
57	ConvexHull::ConvexHull() : dim_(3), options_("qhull Qt FA") {
58	}
59
60	bool ConvexHull::genHull(std::vector<Vector3d> pos) {
61	FILE *outfile = stdout;
62	FILE *errfile = stderr;
63	facetT *facet;
64	int exitcode;
65	boolT ismalloc = False;
66	int curlong,totlong;
67
68	int numpoints = pos.size();
69
70	coordT* points;
71	points = (coordT) malloc(sizeof(coordT) (numpoints*dim_));
72
73	for (int i=0; i<numpoints; i++) {
74	points[dim_ * i] = pos[i][0];
75	points[dim_ * i + 1] = pos[i][1];
76	points[dim_ * i + 2] = pos[i][2];
77	}
78
79
80	qh_initflags (const_cast<char *>(options_.c_str()));
81	qh_init_B (points, numpoints, dim_, ismalloc);
82	qh_qhull();
83	qh_check_output();
84
85
86
87	qh_getarea(qh facet_list);
88	volume_ = qh totvol;
89	area_ = qh totarea;
90
91
92
93	qh_freeqhull(!qh_ALL);
94	qh_memfreeshort (&curlong, &totlong);
95	if (curlong \|\| totlong)
96	fprintf (errfile, "qhull internal warning (main): did not free %d bytes of long memory (%d pieces)\n",
97	totlong, curlong);
98
99
100	return true;
101	}
102
103
104	RealType ConvexHull::getVolume() {
105	return volume_;
106	}
107
108	void ConvexHull::geomviewHull(const std::string& geomFileName) {
109
110	std::ofstream newGeomFile;
111
112	//create new .md file based on old .md file
113	newGeomFile.open(geomFileName.c_str());
114
115
116	newGeomFile.close();
117	}