applications/staticProps/NanoLength.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).                        
 */
#ifndef APPLICATIONS_STATICPROPS_NANOLENGTH_HPP
#define APPLICATIONS_STATICPROPS_NANOLENGTH_HPP

#include <vector>
#include "config.h"
#include "math/Vector3.hpp"
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
#include "applications/staticProps/StaticAnalyser.hpp"

typedef std::pair<int, RealType> evIndex;

namespace OpenMD {
  class NanoLength : public StaticAnalyser {
  public:
    NanoLength(SimInfo* info, const std::string& filename, const std::string& sele);
    virtual void process();
    
  private:    
    RealType getLength(std::vector<StuntDouble*> atoms);

    Snapshot* currentSnapshot_;
    std::string selectionScript_;
    SelectionManager seleMan_;
    SelectionEvaluator evaluator_;
    std::vector<StuntDouble*> theAtoms_;
    int frameCounter_;    
    std::ofstream osq;
  };
}
#endif
Revision:	1629
Committed:	Wed Sep 14 21:15:17 2011 UTC (13 years, 7 months ago) by gezelter
File size:	2962 byte(s)
Log Message:	Merging changes from old branch into development branch
#	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. 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] Vardeman & Gezelter, in progress (2009).
39	*/
40	#ifndef APPLICATIONS_STATICPROPS_NANOLENGTH_HPP
41	#define APPLICATIONS_STATICPROPS_NANOLENGTH_HPP
42
43	#include <vector>
44	#include "config.h"
45	#include "math/Vector3.hpp"
46	#include "selection/SelectionEvaluator.hpp"
47	#include "selection/SelectionManager.hpp"
48	#include "applications/staticProps/StaticAnalyser.hpp"
49
50	typedef std::pair<int, RealType> evIndex;
51
52	namespace OpenMD {
53	class NanoLength : public StaticAnalyser {
54	public:
55	NanoLength(SimInfo* info, const std::string& filename, const std::string& sele);
56	virtual void process();
57
58	private:
59	RealType getLength(std::vector<StuntDouble*> atoms);
60
61	Snapshot* currentSnapshot_;
62	std::string selectionScript_;
63	SelectionManager seleMan_;
64	SelectionEvaluator evaluator_;
65	std::vector<StuntDouble*> theAtoms_;
66	int frameCounter_;
67	std::ofstream osq;
68	};
69	}
70	#endif