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. 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] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
 *  Created by J. Daniel Gezelter on 09/26/06
 *  @author  J. Daniel Gezelter 
 *  @version $Id$
 *
 */

#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/SphericalHarmonic.hpp"

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 BondOrderParameter : public StaticAnalyser{
  public:
    BondOrderParameter(SimInfo* info, const std::string& filename, 
                       const std::string& sele, double rCut, int nbins);
    
    virtual ~BondOrderParameter();
    virtual void process();
    
  private:
    virtual void initializeHistogram();
    virtual void collectHistogram(std::vector<RealType> q, 
                                  std::vector<ComplexType> what);    
    void writeOrderParameter(std::vector<RealType> Q, 
                             std::vector<ComplexType> What);

    Snapshot* currentSnapshot_;
    std::string selectionScript_;
    SelectionManager seleMan_;    
    SelectionEvaluator evaluator_;           
            
    RealType rCut_;
    static const int lMax_ = 12;
    int frameCounter_;
    int nBins_;
    
    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;
   
    RealType MinQ_;
    RealType MaxQ_;
    RealType deltaQ_;
    std::vector<int> Qcount_;
    std::map<std::pair<int,int>,int> Q_histogram_;

    RealType MinW_;
    RealType MaxW_;
    RealType deltaW_;
    std::vector<int> Wcount_;
    std::map<std::pair<int,int>,int> W_histogram_;
  };
}

#endif

Revision:	1785
Committed:	Wed Aug 22 18:43:27 2012 UTC (13 years, 2 months ago) by jmichalk
File size:	5200 byte(s)
Log Message:	Trunk: The changes in this commit are confined to applications/staticProps and for the most part deal with a misspelling of initialize. The one other change took place in StaticProps.cpp and deals with the default treatment of sele2. It had previously been set to 'select all' which seems to go against what would be desired by not specifying it with regard to proper operations of many of the analysis programs ( g of r's especially)
#	Content
1	/*
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. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* 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	* 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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41	* Created by J. Daniel Gezelter on 09/26/06
42	* @author J. Daniel Gezelter
43	* @version $Id$
44	*
45	*/
46
47	#ifndef APPLICATIONS_STATICPROPS_BONDORDERPARAMETER_HPP
48	#define APPLICATIONS_STATICPROPS_BONDORDERPARAMETER_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
55	namespace OpenMD {
56
57	/**
58	* @class BondOrderParameter
59	* @brief Bond Order Parameter
60	*
61	* Computes orientational bond order parameters as outlined in:
62	*
63	* "Bond-orientaional order in liquids and glasses," by
64	* P. J. Steinhart, D. R. Nelson, and M. Ronchetti,
65	* Phys. Rev. B, 28, 784 (1983).
66	*
67	* A somewhat more useful reference which has formulae for these order
68	* parameters for individual atoms is:
69	*
70	* "Numerical calculation of the rate of crystal nucleation in a
71	* Lennard-Jones system at moderate undercooling," by
72	* Pieter Rein ten Wolde, Maria J. Ruiz-Montero, and Daan Frenkel,
73	* J. Chem. Phys. 104, pp. 9932-9947 (1996).
74	*
75	* Note that this version uses a single cutoff radius to decide
76	* membership in the list of neighbors, and does not have use a
77	* distance-dependent weighting as used in the second reference above.
78	*
79	* The selection script can be utilized to look at specific types of
80	* central atoms. A dynamic selector can also be utilized. By default,
81	* this class computes the Q_{l} and \hat{W}_{l} parameters up to l = 12.
82	* The completed configurational averages of these values as
83	* well as the distributions of atomic q_{l} and \hat{w}_{l} values
84	* are then placed in .boq and .bow files.
85	*/
86	class BondOrderParameter : public StaticAnalyser{
87	public:
88	BondOrderParameter(SimInfo* info, const std::string& filename,
89	const std::string& sele, double rCut, int nbins);
90
91	virtual ~BondOrderParameter();
92	virtual void process();
93
94	private:
95	virtual void initializeHistogram();
96	virtual void collectHistogram(std::vector<RealType> q,
97	std::vector<ComplexType> what);
98	void writeOrderParameter(std::vector<RealType> Q,
99	std::vector<ComplexType> What);
100
101	Snapshot* currentSnapshot_;
102	std::string selectionScript_;
103	SelectionManager seleMan_;
104	SelectionEvaluator evaluator_;
105
106	RealType rCut_;
107	static const int lMax_ = 12;
108	int frameCounter_;
109	int nBins_;
110
111	std::map<std::pair<int,int>,int> m2Min;
112	std::map<std::pair<int,int>,int> m2Max;
113	std::map<std::pair<int,int>,std::vector<RealType> > w3j;
114
115	RealType MinQ_;
116	RealType MaxQ_;
117	RealType deltaQ_;
118	std::vector<int> Qcount_;
119	std::map<std::pair<int,int>,int> Q_histogram_;
120
121	RealType MinW_;
122	RealType MaxW_;
123	RealType deltaW_;
124	std::vector<int> Wcount_;
125	std::map<std::pair<int,int>,int> W_histogram_;
126	};
127	}
128
129	#endif
130