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
Original Path:	*trunk/src/applications/staticProps/BondAngleDistribution.hpp*
File size:	3482 byte(s)
Log Message:	Added code to compute bond angle distributions.
#	User	Rev	Content
1	chuckv	1180	/*
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