src/flucq/FluctuatingChargeNVT.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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#ifndef INTEGRATORS_FLUCTUATINGCHARGENVT_HPP
#define INTEGRATORS_FLUCTUATINGCHARGENVT_HPP

#include "flucq/FluctuatingChargePropagator.hpp"
#include "brains/Thermo.hpp"

namespace OpenMD {

  class FluctuatingChargeNVT : public FluctuatingChargePropagator {
  public:
    FluctuatingChargeNVT(SimInfo* info);

    int getMaxIterationNumber() {
      return maxIterNum_;
    }
    
    void setMaxIterationNumber(int maxIter) {
      maxIterNum_ = maxIter;
    }
    
    RealType getTauThermostat() {
      return tauThermostat_;
    }

    void setTauThermostat(RealType tt) {
      tauThermostat_ = tt;
    }

    RealType getTargetTemp() {
      return targetTemp_;
    }

    void setTargetTemp(RealType tt) {
      targetTemp_ = tt;
    }

    RealType getChiTolerance() {
      return chiTolerance_;
    }

    void setChiTolerance(RealType tol) {
      chiTolerance_ = tol;
    }

  private:
    virtual void initialize();
    virtual void moveA();
    virtual void moveB();
    virtual RealType calcConservedQuantity();
    virtual void updateSizes();
    virtual void resetPropagator();

    std::vector<RealType> oldVel_;
    int maxIterNum_;
    RealType targetTemp_;
    RealType tauThermostat_;
    RealType chiTolerance_;
    RealType dt2_;
    RealType dt_;
    
    Snapshot* snap;
    Thermo thermo;

  };

}

#endif 
Revision:	1850
Committed:	Wed Feb 20 15:39:39 2013 UTC (12 years, 3 months ago) by gezelter
File size:	3519 byte(s)
Log Message:	Fixed a widespread typo in the license
#	User	Rev	Content
1	gezelter	1716	/*
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	gezelter	1850	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1716	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41			*/
42
43			#ifndef INTEGRATORS_FLUCTUATINGCHARGENVT_HPP
44			#define INTEGRATORS_FLUCTUATINGCHARGENVT_HPP
45
46	gezelter	1731	#include "flucq/FluctuatingChargePropagator.hpp"
47	gezelter	1716	#include "brains/Thermo.hpp"
48
49			namespace OpenMD {
50
51			class FluctuatingChargeNVT : public FluctuatingChargePropagator {
52			public:
53	gezelter	1760	FluctuatingChargeNVT(SimInfo* info);
54	gezelter	1716
55			int getMaxIterationNumber() {
56			return maxIterNum_;
57			}
58
59			void setMaxIterationNumber(int maxIter) {
60			maxIterNum_ = maxIter;
61			}
62
63			RealType getTauThermostat() {
64			return tauThermostat_;
65			}
66
67			void setTauThermostat(RealType tt) {
68			tauThermostat_ = tt;
69			}
70
71			RealType getTargetTemp() {
72			return targetTemp_;
73			}
74
75			void setTargetTemp(RealType tt) {
76			targetTemp_ = tt;
77			}
78
79			RealType getChiTolerance() {
80			return chiTolerance_;
81			}
82
83			void setChiTolerance(RealType tol) {
84			chiTolerance_ = tol;
85			}
86
87			private:
88			virtual void initialize();
89			virtual void moveA();
90			virtual void moveB();
91			virtual RealType calcConservedQuantity();
92			virtual void updateSizes();
93			virtual void resetPropagator();
94
95			std::vector<RealType> oldVel_;
96			int maxIterNum_;
97			RealType targetTemp_;
98			RealType tauThermostat_;
99			RealType chiTolerance_;
100			RealType dt2_;
101			RealType dt_;
102
103	gezelter	1764	Snapshot* snap;
104	gezelter	1716	Thermo thermo;
105	gezelter	1761
106	gezelter	1716	};
107
108			}
109
110			#endif