src/math/ConvexHull.hpp

/* Copyright (c) 2008, 2009 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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
 *
 *  ConvexHull.hpp
 *
 *  Purpose: To calculate convexhull, hull volume using the QuickHull algorithm provided by QHull.
 *
 *  Created by Charles F. Vardeman II on 11 Dec 2006.
 *  @author  Charles F. Vardeman II
 *  @version $Id$
 *
 */

#ifndef MATH_CONVEXHULL_HPP_
#define MATH_CONVEXHULL_HPP_

#include "math/Vector3.hpp"
#include "config.h"
#include "math/Hull.hpp"
#include "math/Triangle.hpp"

#include <cassert>
#include <vector>
#include <string>


namespace OpenMD {
  class ConvexHull : public Hull {
  public:

    ConvexHull();    
    virtual ~ConvexHull(){};

    void computeHull( std::vector<StuntDouble*> bodydoubles );

    /* Total area of Hull*/
    RealType getArea(){return area_;}

    /* Total Volume enclosed by Hull */
    RealType getVolume(){ return volume_; } 

    std::vector<Triangle> getMesh(){return Triangles_;}
    void printHull(const std::string& geomFileName);

  protected:
    RealType volume_;
    RealType area_;
    int dim_;
    const std::string options_;
    
  private:
    std::vector<Triangle> Triangles_;
  };
}
#endif /*MATH_CONVEXHULL_HPP_*/
Revision:	1782
Committed:	Wed Aug 22 02:28:28 2012 UTC (13 years, 2 months ago) by gezelter
File size:	3272 byte(s)
Log Message:	MERGE OpenMD development branch 1465:1781 into trunk
#	Content
1	/* Copyright (c) 2008, 2009 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. Redistributions of source code must retain the above copyright
9	* notice, this list of conditions and the following disclaimer.
10	*
11	* 2. Redistributions in binary form must reproduce the above copyright
12	* notice, this list of conditions and the following disclaimer in the
13	* documentation and/or other materials provided with the
14	* distribution.
15	*
16	* This software is provided "AS IS," without a warranty of any
17	* kind. All express or implied conditions, representations and
18	* warranties, including any implied warranty of merchantability,
19	* fitness for a particular purpose or non-infringement, are hereby
20	* excluded. The University of Notre Dame and its licensors shall not
21	* be liable for any damages suffered by licensee as a result of
22	* using, modifying or distributing the software or its
23	* derivatives. In no event will the University of Notre Dame or its
24	* licensors be liable for any lost revenue, profit or data, or for
25	* direct, indirect, special, consequential, incidental or punitive
26	* damages, however caused and regardless of the theory of liability,
27	* arising out of the use of or inability to use software, even if the
28	* University of Notre Dame has been advised of the possibility of
29	* such damages.
30	*
31	* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
32	* research, please cite the appropriate papers when you publish your
33	* work. Good starting points are:
34	*
35	* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36	* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
38	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
39	* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
40	*
41	* ConvexHull.hpp
42	*
43	* Purpose: To calculate convexhull, hull volume using the QuickHull algorithm provided by QHull.
44	*
45	* Created by Charles F. Vardeman II on 11 Dec 2006.
46	* @author Charles F. Vardeman II
47	* @version $Id$
48	*
49	*/
50
51	#ifndef MATH_CONVEXHULL_HPP_
52	#define MATH_CONVEXHULL_HPP_
53
54	#include "math/Vector3.hpp"
55	#include "config.h"
56	#include "math/Hull.hpp"
57	#include "math/Triangle.hpp"
58
59	#include <cassert>
60	#include <vector>
61	#include <string>
62
63
64	namespace OpenMD {
65	class ConvexHull : public Hull {
66	public:
67
68	ConvexHull();
69	virtual ~ConvexHull(){};
70
71	void computeHull( std::vector<StuntDouble*> bodydoubles );
72
73	/* Total area of Hull*/
74	RealType getArea(){return area_;}
75
76	/* Total Volume enclosed by Hull */
77	RealType getVolume(){ return volume_; }
78
79	std::vector<Triangle> getMesh(){return Triangles_;}
80	void printHull(const std::string& geomFileName);
81
82	protected:
83	RealType volume_;
84	RealType area_;
85	int dim_;
86	const std::string options_;
87
88	private:
89	std::vector<Triangle> Triangles_;
90	};
91	}
92	#endif /MATH_CONVEXHULL_HPP_/