src/math/Hull.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, 234107 (2008).          
 * [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
 *
 *  Hull.hpp
 *
 *  Purpose: Provide common interface for computing hulls in OpenMD.
 *
 *  Created by Charles F. Vardeman II on 27 July 2008.
 *  @author  Charles F. Vardeman II
 *  @version $Id$
 *
 */

#ifndef MATH_HULL_HPP_
#define MATH_HULL_HPP_

#include "config.h"
#include "math/Vector3.hpp"
#include "math/Triangle.hpp"
#include "primitives/StuntDouble.hpp"

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

namespace OpenMD {
  class Hull {
  public:
    virtual ~Hull(){};
    virtual void computeHull(std::vector<StuntDouble*> bodydoubles)=0;
    virtual RealType getArea()=0; //Total area of Hull
    virtual RealType getVolume()=0; //Total Volume enclosed by Hull
    virtual Mat3x3d getBoundingBox()=0; //Bounding box of Hull sites
    virtual std::vector<Triangle > getMesh()=0;
    virtual void printHull(const std::string& geomFileName)=0;
  };
}

#endif /*MATH_HULL_HPP_*/
Revision:	1858
Committed:	Wed Apr 3 21:32:13 2013 UTC (12 years ago) by gezelter
File size:	3075 byte(s)
Log Message:	Some bugfixes for cell-linked-list-style neighbor lists when the simulation doesn't use periodic boundary conditions. Cleaning up some of the Hull stuff while we're in there.
#	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, 234107 (2008).
38	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
39	* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
40	*
41	* Hull.hpp
42	*
43	* Purpose: Provide common interface for computing hulls in OpenMD.
44	*
45	* Created by Charles F. Vardeman II on 27 July 2008.
46	* @author Charles F. Vardeman II
47	* @version $Id$
48	*
49	*/
50
51	#ifndef MATH_HULL_HPP_
52	#define MATH_HULL_HPP_
53
54	#include "config.h"
55	#include "math/Vector3.hpp"
56	#include "math/Triangle.hpp"
57	#include "primitives/StuntDouble.hpp"
58
59	#include <cassert>
60	#include <vector>
61	#include <string>
62
63	namespace OpenMD {
64	class Hull {
65	public:
66	virtual ~Hull(){};
67	virtual void computeHull(std::vector<StuntDouble*> bodydoubles)=0;
68	virtual RealType getArea()=0; //Total area of Hull
69	virtual RealType getVolume()=0; //Total Volume enclosed by Hull
70	virtual Mat3x3d getBoundingBox()=0; //Bounding box of Hull sites
71	virtual std::vector<Triangle > getMesh()=0;
72	virtual void printHull(const std::string& geomFileName)=0;
73	};
74	}
75
76	#endif /MATH_HULL_HPP_/