applications/staticProps/BOPofR.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. 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).                        
 *
 *  Created by J. Daniel Gezelter on 09/26/06
 *  @author  J. Daniel Gezelter 
 *  @version $Id: BOPofR.hpp,v 1.3 2009-11-25 20:01:59 gezelter Exp $
 *
 */

#ifndef APPLICATIONS_STATICPROPS_BOPOFR_HPP
#define APPLICATIONS_STATICPROPS_BOPOFR_HPP
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
#include "applications/staticProps/StaticAnalyser.hpp"
#include "math/Vector3.hpp"
#include "math/SphericalHarmonic.hpp"
#include "math/Wigner3jm_interface.h"

namespace OpenMD {

  /**
   * @class BondOrderParameter
   * @brief Bond Order Parameter
   *
   * Computes orientational bond order parameters as outlined in:
   *
   *   "Bond-orientaional order in liquids and glasses," by
   *    P. J. Steinhart, D. R. Nelson, and M. Ronchetti, 
   *    Phys. Rev. B, 28, 784 (1983).
   *
   * A somewhat more useful reference which has formulae for these order
   * parameters for individual atoms is:
   *
   *   "Numerical calculation of the rate of crystal nucleation in a
   *    Lennard-Jones system at moderate undercooling," by
   *    Pieter Rein ten Wolde, Maria J. Ruiz-Montero, and Daan Frenkel,
   *    J. Chem. Phys. 104, pp. 9932-9947 (1996).
   *
   * Note that this version uses a single cutoff radius to decide 
   * membership in the list of neighbors, and does not have use a
   * distance-dependent weighting as used in the second reference above.
   *
   * The selection script can be utilized to look at specific types of
   * central atoms.  A dynamic selector can also be utilized.  By default, 
   * this class computes the Q_{l} and \hat{W}_{l} parameters up to l = 12.
   * The completed configurational averages of these values as
   * well as the distributions of atomic q_{l} and \hat{w}_{l} values
   * are then placed in .boq and .bow files.
   */
  class BOPofR : public StaticAnalyser{
  public:
    BOPofR(SimInfo* info, const std::string& filename, 
                       const std::string& sele, double rCut, int nbins, RealType len);
    
    virtual ~BOPofR();
    virtual void process();
    
  private:
    virtual void initalizeHistogram();
    virtual void collectHistogram(std::vector<RealType> q, 
                                  std::vector<ComplexType> what, RealType distCOM);    
    void writeOrderParameter();

    Snapshot* currentSnapshot_;
    std::string selectionScript_;
    SelectionManager seleMan_;    
    SelectionEvaluator evaluator_;           
            
    RealType rCut_;
    static const int lMax_ = 6;
    int frameCounter_;
    int nBins_;
        RealType len_;
        RealType deltaR_;
    
    std::map<std::pair<int,int>,int> m2Min;
    std::map<std::pair<int,int>,int> m2Max;
    std::map<std::pair<int,int>,std::vector<RealType> > w3j;
   
    std::vector<int> RCount_;
    std::vector<int>  WofR_;
    std::vector<int> QofR_;
  };
}

#endif

Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path:	*trunk/src/applications/staticProps/BOPofR.hpp*
File size:	4956 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	User	Rev	Content
1	chuckv	1128	/*
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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	chuckv	1128	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	chuckv	1128	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31			*
32	gezelter	1390	* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40	chuckv	1128	*
41			* Created by J. Daniel Gezelter on 09/26/06
42			* @author J. Daniel Gezelter
43	gezelter	1390	* @version $Id: BOPofR.hpp,v 1.3 2009-11-25 20:01:59 gezelter Exp $
44	chuckv	1128	*
45			*/
46
47			#ifndef APPLICATIONS_STATICPROPS_BOPOFR_HPP
48			#define APPLICATIONS_STATICPROPS_BOPOFR_HPP
49			#include "selection/SelectionEvaluator.hpp"
50			#include "selection/SelectionManager.hpp"
51			#include "applications/staticProps/StaticAnalyser.hpp"
52			#include "math/Vector3.hpp"
53			#include "math/SphericalHarmonic.hpp"
54			#include "math/Wigner3jm_interface.h"
55
56	gezelter	1390	namespace OpenMD {
57	chuckv	1128
58			/**
59			* @class BondOrderParameter
60			* @brief Bond Order Parameter
61			*
62			* Computes orientational bond order parameters as outlined in:
63			*
64			* "Bond-orientaional order in liquids and glasses," by
65			* P. J. Steinhart, D. R. Nelson, and M. Ronchetti,
66			* Phys. Rev. B, 28, 784 (1983).
67			*
68			* A somewhat more useful reference which has formulae for these order
69			* parameters for individual atoms is:
70			*
71			* "Numerical calculation of the rate of crystal nucleation in a
72			* Lennard-Jones system at moderate undercooling," by
73			* Pieter Rein ten Wolde, Maria J. Ruiz-Montero, and Daan Frenkel,
74			* J. Chem. Phys. 104, pp. 9932-9947 (1996).
75			*
76			* Note that this version uses a single cutoff radius to decide
77			* membership in the list of neighbors, and does not have use a
78			* distance-dependent weighting as used in the second reference above.
79			*
80			* The selection script can be utilized to look at specific types of
81			* central atoms. A dynamic selector can also be utilized. By default,
82			* this class computes the Q_{l} and \hat{W}_{l} parameters up to l = 12.
83			* The completed configurational averages of these values as
84			* well as the distributions of atomic q_{l} and \hat{w}_{l} values
85			* are then placed in .boq and .bow files.
86			*/
87			class BOPofR : public StaticAnalyser{
88			public:
89			BOPofR(SimInfo* info, const std::string& filename,
90			const std::string& sele, double rCut, int nbins, RealType len);
91
92			virtual ~BOPofR();
93			virtual void process();
94
95			private:
96			virtual void initalizeHistogram();
97			virtual void collectHistogram(std::vector<RealType> q,
98			std::vector<ComplexType> what, RealType distCOM);
99			void writeOrderParameter();
100
101			Snapshot* currentSnapshot_;
102			std::string selectionScript_;
103			SelectionManager seleMan_;
104			SelectionEvaluator evaluator_;
105
106			RealType rCut_;
107	chuckv	1137	static const int lMax_ = 6;
108	chuckv	1128	int frameCounter_;
109			int nBins_;
110			RealType len_;
111			RealType deltaR_;
112
113			std::map<std::pair<int,int>,int> m2Min;
114			std::map<std::pair<int,int>,int> m2Max;
115			std::map<std::pair<int,int>,std::vector<RealType> > w3j;
116
117	chuckv	1137	std::vector<int> RCount_;
118			std::vector<int> WofR_;
119			std::vector<int> QofR_;
120	chuckv	1128	};
121			}
122
123			#endif
124