applications/staticProps/NanoVolume.hpp

/* 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. 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]  Vardeman & Gezelter, in progress (2009).                        
 *
 *
 *  NanoVolume.hpp
 *
 *  Created by Charles F. Vardeman II on 14 Dec 2006.
 *  @author  Charles F. Vardeman II
 *  @version $Id$
 *
 */
#ifndef APPLICATIONS_STATICPROPS_NANOVOLUME_HPP_
#define APPLICATIONS_STATICPROPS_NANOVOLUME_HPP_
#include <vector>
#include "config.h"
#include "math/Vector3.hpp"
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
#include "applications/staticProps/StaticAnalyser.hpp"

#ifdef HAVE_QHULL
#include "math/ConvexHull.hpp"
#endif

namespace OpenMD {
  class NanoVolume : public StaticAnalyser {
  public:
    NanoVolume(SimInfo* info, const std::string& filename, const std::string& sele);
    virtual void process();
    
  private:    
    Snapshot* currentSnapshot_;
    std::string selectionScript_;
    SelectionManager seleMan_;
    SelectionEvaluator evaluator_;
    std::vector<StuntDouble*> theAtoms_;
    int frameCounter_;
    RealType totalVolume_;
    
  };
}
#endif /*NANOVOLUME_HPP_*/
Revision:	1442
Committed:	Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
Original Path:	*trunk/src/applications/staticProps/NanoVolume.hpp*
File size:	3083 byte(s)
Log Message:	Adding property set to svn entries
#	User	Rev	Content
1	chuckv	1181	/* 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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
9	chuckv	1181	* notice, this list of conditions and the following disclaimer.
10			*
11	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
12	chuckv	1181	* 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	gezelter	1390	* 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] Vardeman & Gezelter, in progress (2009).
39	chuckv	1181	*
40	gezelter	1390	*
41	chuckv	1181	* NanoVolume.hpp
42			*
43			* Created by Charles F. Vardeman II on 14 Dec 2006.
44			* @author Charles F. Vardeman II
45	gezelter	1442	* @version $Id$
46	chuckv	1181	*
47			*/
48			#ifndef APPLICATIONS_STATICPROPS_NANOVOLUME_HPP_
49			#define APPLICATIONS_STATICPROPS_NANOVOLUME_HPP_
50			#include <vector>
51	chuckv	1199	#include "config.h"
52	chuckv	1182	#include "math/Vector3.hpp"
53	chuckv	1181	#include "selection/SelectionEvaluator.hpp"
54			#include "selection/SelectionManager.hpp"
55			#include "applications/staticProps/StaticAnalyser.hpp"
56
57	chuckv	1199	#ifdef HAVE_QHULL
58			#include "math/ConvexHull.hpp"
59			#endif
60	chuckv	1181
61	gezelter	1390	namespace OpenMD {
62	chuckv	1181	class NanoVolume : public StaticAnalyser {
63			public:
64			NanoVolume(SimInfo* info, const std::string& filename, const std::string& sele);
65			virtual void process();
66
67			private:
68			Snapshot* currentSnapshot_;
69			std::string selectionScript_;
70			SelectionManager seleMan_;
71			SelectionEvaluator evaluator_;
72	chuckv	1304	std::vector<StuntDouble*> theAtoms_;
73	chuckv	1181	int frameCounter_;
74	chuckv	1188	RealType totalVolume_;
75	chuckv	1181
76			};
77			}
78			#endif /NANOVOLUME_HPP_/