applications/staticProps/BondAngleDistribution.hpp

/*
 * Copyright (c) 2007 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.
 *
 *  BondAngleDistribution.hpp
 *  OOPSE-4
 *
 *  Created by J. Daniel Gezelter on 07/27/07
 *  @author  J. Daniel Gezelter 
 *  @version $Id: BondAngleDistribution.hpp,v 1.1 2007-09-17 20:05:51 chuckv Exp $
 *
 */

#ifndef APPLICATIONS_STATICPROPS_BONDANGLEDISTRIBUTION_HPP
#define APPLICATIONS_STATICPROPS_BONDANGLEDISTRIBUTION_HPP
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
#include "applications/staticProps/StaticAnalyser.hpp"


namespace oopse {

  /**
   * @class BondAngleDistribution
   * @brief BondAngleDistribution
   *
   *  Comptes bond angle distribution for nearest neighbors.
   *BondAngleDistribution
   */
  class BondAngleDistribution : public StaticAnalyser{
  public:
    BondAngleDistribution(SimInfo* info, const std::string& filename, 
                       const std::string& sele, double rCut, int nbins);
    
    virtual ~BondAngleDistribution();
    virtual void process();
    
  private:
    virtual void initalizeHistogram();
       
    void writeBondAngleDistribution();

    Snapshot* currentSnapshot_;
    std::string selectionScript_;
    SelectionManager seleMan_;    
    SelectionEvaluator evaluator_;           
            
    RealType rCut_;
    int frameCounter_;
    int nBins_;
    

    RealType deltaTheta_;
    std::vector<int> ThetaCount_;
    std::vector<int> histogram_;
    int nTotBonds_;
   

  };
}

#endif

Revision:	1180
Committed:	Mon Sep 17 20:05:51 2007 UTC (17 years, 7 months ago) by chuckv
File size:	3482 byte(s)
Log Message:	Added code to compute bond angle distributions.
#	Content
1	/*
2	* Copyright (c) 2007 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	* BondAngleDistribution.hpp
42	* OOPSE-4
43	*
44	* Created by J. Daniel Gezelter on 07/27/07
45	* @author J. Daniel Gezelter
46	* @version $Id: BondAngleDistribution.hpp,v 1.1 2007-09-17 20:05:51 chuckv Exp $
47	*
48	*/
49
50	#ifndef APPLICATIONS_STATICPROPS_BONDANGLEDISTRIBUTION_HPP
51	#define APPLICATIONS_STATICPROPS_BONDANGLEDISTRIBUTION_HPP
52	#include "selection/SelectionEvaluator.hpp"
53	#include "selection/SelectionManager.hpp"
54	#include "applications/staticProps/StaticAnalyser.hpp"
55
56
57	namespace oopse {
58
59	/**
60	* @class BondAngleDistribution
61	* @brief BondAngleDistribution
62	*
63	* Comptes bond angle distribution for nearest neighbors.
64	*BondAngleDistribution
65	*/
66	class BondAngleDistribution : public StaticAnalyser{
67	public:
68	BondAngleDistribution(SimInfo* info, const std::string& filename,
69	const std::string& sele, double rCut, int nbins);
70
71	virtual ~BondAngleDistribution();
72	virtual void process();
73
74	private:
75	virtual void initalizeHistogram();
76
77	void writeBondAngleDistribution();
78
79	Snapshot* currentSnapshot_;
80	std::string selectionScript_;
81	SelectionManager seleMan_;
82	SelectionEvaluator evaluator_;
83
84	RealType rCut_;
85	int frameCounter_;
86	int nBins_;
87
88
89	RealType deltaTheta_;
90	std::vector<int> ThetaCount_;
91	std::vector<int> histogram_;
92	int nTotBonds_;
93
94
95	};
96	}
97
98	#endif
99