src/rnemd/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. 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).                        
 */
 
/**
 * @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"
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
#include <iostream>

namespace OpenMD {

  /**
   * @class RNEMD RNEMD.hpp "integrators/RNEMD.hpp"
   * @todo document
   */
  class RNEMD {
  public:
    RNEMD(SimInfo* info);
    virtual ~RNEMD();
    
    void doRNEMD();
    void doSwap();
    void doScale();
    void collectData();
    void getStarted();
    void getStatus();
    void set_RNEMD_exchange_time(RealType exchangeTime) {
      exchangeTime_ = exchangeTime;
    }
    void set_RNEMD_nBins(int nbins) { nBins_ = nbins; }
    RealType get_RNEMD_exchange_total() { return exchangeSum_; }
    void set_RNEMD_exchange_total(RealType et) { exchangeSum_ = et; }
    void set_RNEMD_target_flux(RealType targetFlux) {targetFlux_ = targetFlux;}

  private:

    enum RNEMDTypeEnum {
      rnemdKineticSwap,
      rnemdKineticScale,
      rnemdPxScale,
      rnemdPyScale,
      rnemdPzScale,
      rnemdPx,
      rnemdPy,
      rnemdPz,
      rnemdUnknown
    };
    
    SimInfo* info_;
    RandNumGen* randNumGen_;
    std::map<std::string, RNEMDTypeEnum> stringToEnumMap_;
    RNEMDTypeEnum rnemdType_;
    std::string rnemdObjectSelection_;
    SelectionEvaluator evaluator_;
    SelectionManager seleMan_;
    bool usePeriodicBoundaryConditions_;
    int nBins_;
    int midBin_;
    int rnemdLogWidth_;
    RealType exchangeTime_;
    RealType targetFlux_;
    RealType exchangeSum_;
    int failTrialCount_;
    int failRootCount_;
    std::ofstream rnemdLog_;
    // keeps track of what's being averaged
    std::vector<RealType> valueHist_;
    std::vector<int> valueCount_;
    // keeps track of the number of degrees of freedom being averaged
    std::vector<RealType> xTempHist_, yTempHist_, zTempHist_;
    std::ofstream xTempLog_, yTempLog_, zTempLog_;
  };

}
#endif //INTEGRATORS_RNEMD_HPP
Revision:	1442
Committed:	Mon May 10 17:28:26 2010 UTC (15 years ago) by gezelter
Original Path:	*trunk/src/integrators/RNEMD.hpp*
File size:	4189 byte(s)
Log Message:	Adding property set to svn entries
#	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] Vardeman & Gezelter, in progress (2009).
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	#include "selection/SelectionEvaluator.hpp"
55	#include "selection/SelectionManager.hpp"
56	#include <iostream>
57
58	namespace OpenMD {
59
60	/**
61	* @class RNEMD RNEMD.hpp "integrators/RNEMD.hpp"
62	* @todo document
63	*/
64	class RNEMD {
65	public:
66	RNEMD(SimInfo* info);
67	virtual ~RNEMD();
68
69	void doRNEMD();
70	void doSwap();
71	void doScale();
72	void collectData();
73	void getStarted();
74	void getStatus();
75	void set_RNEMD_exchange_time(RealType exchangeTime) {
76	exchangeTime_ = exchangeTime;
77	}
78	void set_RNEMD_nBins(int nbins) { nBins_ = nbins; }
79	RealType get_RNEMD_exchange_total() { return exchangeSum_; }
80	void set_RNEMD_exchange_total(RealType et) { exchangeSum_ = et; }
81	void set_RNEMD_target_flux(RealType targetFlux) {targetFlux_ = targetFlux;}
82
83	private:
84
85	enum RNEMDTypeEnum {
86	rnemdKineticSwap,
87	rnemdKineticScale,
88	rnemdPxScale,
89	rnemdPyScale,
90	rnemdPzScale,
91	rnemdPx,
92	rnemdPy,
93	rnemdPz,
94	rnemdUnknown
95	};
96
97	SimInfo* info_;
98	RandNumGen* randNumGen_;
99	std::map<std::string, RNEMDTypeEnum> stringToEnumMap_;
100	RNEMDTypeEnum rnemdType_;
101	std::string rnemdObjectSelection_;
102	SelectionEvaluator evaluator_;
103	SelectionManager seleMan_;
104	bool usePeriodicBoundaryConditions_;
105	int nBins_;
106	int midBin_;
107	int rnemdLogWidth_;
108	RealType exchangeTime_;
109	RealType targetFlux_;
110	RealType exchangeSum_;
111	int failTrialCount_;
112	int failRootCount_;
113	std::ofstream rnemdLog_;
114	// keeps track of what's being averaged
115	std::vector<RealType> valueHist_;
116	std::vector<int> valueCount_;
117	// keeps track of the number of degrees of freedom being averaged
118	std::vector<RealType> xTempHist_, yTempHist_, zTempHist_;
119	std::ofstream xTempLog_, yTempLog_, zTempLog_;
120	};
121
122	}
123	#endif //INTEGRATORS_RNEMD_HPP