applications/staticProps/BondOrderParameter.hpp

/*
 * Copyright (c) 2005 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.
 */
#ifndef APPLICATIONS_STATICPROPS_BONDORDERPARAMETER_HPP
#define APPLICATIONS_STATICPROPS_BONDORDERPARAMETER_HPP
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
#include "applications/staticProps/StaticAnalyser.hpp"
#include "math/Vector3.hpp"
#include "math/Wigner3jm_interface.h"

namespace oopse {
  
  class BondOrderParameter : public StaticAnalyser{
  public:
    BondOrderParameter(SimInfo* info, const std::string& filename, 
                       const std::string& sele, double rCut, int lNumber, int nbins);

    virtual ~BondOrderParameter();
    virtual void process();

  private:
            
    void writeOrderParameter(RealType ql, RealType wlhat);

    Snapshot* currentSnapshot_;

    std::string selectionScript_;
    SelectionManager seleMan_;    
    SelectionEvaluator evaluator_;           
            
    RealType rCut_;
    int lNumber_;
    int mSize_;    
    int frameCounter_;
  };
}

#endif

Revision:	1047
Committed:	Thu Sep 21 21:47:17 2006 UTC (18 years, 7 months ago) by gezelter
Original Path:	*trunk/src/applications/staticProps/BondOrderParameter.hpp*
File size:	3038 byte(s)
Log Message:	more bug fixes
#	User	Rev	Content
1	chuckv	994	/*
2			* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9			* 1. Acknowledgement of the program authors must be made in any
10			* publication of scientific results based in part on use of the
11			* program. An acceptable form of acknowledgement is citation of
12			* the article in which the program was described (Matthew
13			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			* Parallel Simulation Engine for Molecular Dynamics,"
16			* J. Comput. Chem. 26, pp. 252-271 (2005))
17			*
18			* 2. Redistributions of source code must retain the above copyright
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41	chuckv	995	#ifndef APPLICATIONS_STATICPROPS_BONDORDERPARAMETER_HPP
42			#define APPLICATIONS_STATICPROPS_BONDORDERPARAMETER_HPP
43	chuckv	994	#include "selection/SelectionEvaluator.hpp"
44			#include "selection/SelectionManager.hpp"
45			#include "applications/staticProps/StaticAnalyser.hpp"
46	chuckv	995	#include "math/Vector3.hpp"
47	gezelter	1040	#include "math/Wigner3jm_interface.h"
48	chuckv	994
49			namespace oopse {
50	gezelter	1039
51			class BondOrderParameter : public StaticAnalyser{
52			public:
53			BondOrderParameter(SimInfo* info, const std::string& filename,
54			const std::string& sele, double rCut, int lNumber, int nbins);
55	chuckv	994
56	gezelter	1039	virtual ~BondOrderParameter();
57			virtual void process();
58	chuckv	994
59	gezelter	1039	private:
60
61	gezelter	1047	void writeOrderParameter(RealType ql, RealType wlhat);
62	chuckv	994
63	gezelter	1039	Snapshot* currentSnapshot_;
64
65			std::string selectionScript_;
66			SelectionManager seleMan_;
67			SelectionEvaluator evaluator_;
68	chuckv	1001
69	gezelter	1039	RealType rCut_;
70			int lNumber_;
71			int mSize_;
72	gezelter	1041	int frameCounter_;
73	gezelter	1039	};
74	chuckv	994	}
75
76			#endif
77