src/integrators/RNEMD.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.
 */
 
/**
 * @file RNEMD.hpp
 * @author gezelter
 * @date 03/13/2009
 * @time 15:56pm
 * @version 1.0
 */

#ifndef INTEGRATORS_RNEMD_HPP
#define INTEGRATORS_RNEMD_HPP
#include "brains/SimInfo.hpp"
#include "math/RandNumGen.hpp"

namespace oopse {

  /**
   * @class RNEMD RNEMD.hpp "integrators/RNEMD.hpp"
   * @todo document
   */
  class RNEMD {
  public:
    RNEMD(SimInfo* info);
    virtual ~RNEMD();
        
    void doSwap();
    void set_RNEMD_swapTime(RealType swapTime) { swapTime_ = swapTime; }
    void set_RNEMD_nBins(int nbins) { nBins_ = nbins; }
    RealType get_RNEMD_exchange_total() { return exchangeSum_; }
    void set_RNEMD_exchange_total(RealType et) {exchangeSum_ = et;}
        
  private:
        
    enum RNEMDTypeEnum {
      rnemdKinetic,
      rnemdPx,
      rnemdPy,
      rnemdPz,
      rnemdUnknown
    };
     
    SimInfo* info_;
    RandNumGen* randNumGen_;
    int nBins_;   
    RealType swapTime_;
    RealType exchangeSum_;
    RNEMDTypeEnum rnemdType_;
    std::map<std::string, RNEMDTypeEnum> stringToEnumMap_;


  };

}
#endif //INTEGRATORS_VELOCITIZER_HPP
Revision:	1330
Committed:	Thu Mar 19 21:03:36 2009 UTC (16 years, 1 month ago) by skuang
File size:	3172 byte(s)
Log Message:	Added handlers to Integrator to call RNEMD at the right times. Added initialization to RNEMD to make sure values from the MD file are available.
#	User	Rev	Content
1	gezelter	1329	/*
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
42			/**
43			* @file RNEMD.hpp
44			* @author gezelter
45			* @date 03/13/2009
46			* @time 15:56pm
47			* @version 1.0
48			*/
49
50			#ifndef INTEGRATORS_RNEMD_HPP
51			#define INTEGRATORS_RNEMD_HPP
52			#include "brains/SimInfo.hpp"
53			#include "math/RandNumGen.hpp"
54
55			namespace oopse {
56
57			/**
58			* @class RNEMD RNEMD.hpp "integrators/RNEMD.hpp"
59			* @todo document
60			*/
61			class RNEMD {
62			public:
63			RNEMD(SimInfo* info);
64			virtual ~RNEMD();
65
66			void doSwap();
67			void set_RNEMD_swapTime(RealType swapTime) { swapTime_ = swapTime; }
68			void set_RNEMD_nBins(int nbins) { nBins_ = nbins; }
69			RealType get_RNEMD_exchange_total() { return exchangeSum_; }
70			void set_RNEMD_exchange_total(RealType et) {exchangeSum_ = et;}
71
72			private:
73
74			enum RNEMDTypeEnum {
75			rnemdKinetic,
76			rnemdPx,
77			rnemdPy,
78			rnemdPz,
79			rnemdUnknown
80			};
81
82			SimInfo* info_;
83			RandNumGen* randNumGen_;
84			int nBins_;
85			RealType swapTime_;
86			RealType exchangeSum_;
87			RNEMDTypeEnum rnemdType_;
88	skuang	1330	std::map<std::string, RNEMDTypeEnum> stringToEnumMap_;
89	gezelter	1329
90	skuang	1330
91	gezelter	1329	};
92
93			}
94			#endif //INTEGRATORS_VELOCITIZER_HPP