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 1.2 2007-05-29 22:50:14 chuckv Exp $
 *
 */

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

char options[] = "qhull Qt FA"; 
int dim_ = 3;

using namespace oopse;

ConvexHull::ConvexHull(){}


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[numpoints][dim_];
        
        for (int i=0; i<numpoints; i++)
        {
     points[i][0] = pos[i][0];
     points[i][1] = pos[i][1];
     points[i][2] = pos[i][2];          
        }
   

        qh_initflags (options);
    qh_init_B (points[0], 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:	3137
Committed:	Tue May 29 22:50:14 2007 UTC (17 years, 1 month ago) by chuckv
File size:	3655 byte(s)
Log Message:	Removed CGAL from OOPSE and replaced it with qhull.
#	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 1.2 2007-05-29 22:50:14 chuckv Exp $
48	*
49	*/
50
51	#include "math/ConvexHull.hpp"
52	#include <iostream>
53	#include <fstream>
54
55	char options[] = "qhull Qt FA";
56	int dim_ = 3;
57
58	using namespace oopse;
59
60	ConvexHull::ConvexHull(){}
61
62
63	bool ConvexHull::genHull(std::vector<Vector3d> pos)
64	{
65	FILE *outfile = stdout;
66	FILE *errfile = stderr;
67	facetT *facet;
68	int exitcode;
69	boolT ismalloc = False;
70	int curlong,totlong;
71
72	int numpoints = pos.size();
73
74	coordT points[numpoints][dim_];
75
76	for (int i=0; i<numpoints; i++)
77	{
78	points[i][0] = pos[i][0];
79	points[i][1] = pos[i][1];
80	points[i][2] = pos[i][2];
81	}
82
83
84
85	qh_initflags (options);
86	qh_init_B (points[0], numpoints, dim_, ismalloc);
87	qh_qhull();
88	qh_check_output();
89
90
91
92	qh_getarea(qh facet_list);
93	volume_ = qh totvol;
94	area_ = qh totarea;
95
96
97
98	qh_freeqhull(!qh_ALL);
99	qh_memfreeshort (&curlong, &totlong);
100	if (curlong \|\| totlong)
101	fprintf (errfile, "qhull internal warning (main): did not free %d bytes of long memory (%d pieces)\n",
102	totlong, curlong);
103
104
105	return true;
106	}
107
108
109	RealType ConvexHull::getVolume()
110	{
111	return volume_;
112	}
113
114	void ConvexHull::geomviewHull(const std::string& geomFileName)
115	{
116
117	std::ofstream newGeomFile;
118
119	//create new .md file based on old .md file
120	newGeomFile.open(geomFileName.c_str());
121
122
123	newGeomFile.close();
124
125
126	}