src/integrators/myNVT.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).
 */
 
/**
 * @file NVT.hpp
 * @author tlin
 * @date 11/19/2004
 * @version 1.0
 */

#ifndef INTEGRATOR_NVT_HPP
#define INTEGRATOR_NVT_HPP

#include "integrators/VelocityVerletIntegrator.hpp"

namespace OpenMD {

  /**
   * @class NVT NVT.hpp "integrators/NVT.hpp"
   * Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697
   * @todo document
   */
  class NVT : public VelocityVerletIntegrator{
  public:
    NVT(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;
    }

        
  protected:
    virtual void moveA();

    virtual void moveB();

    virtual void evolveChiA();

    virtual void evolveChiB();

    virtual void doUpdateSizes() ;

    virtual void resetIntegrator();
    
  private:
    virtual RealType calcConservedQuantity();              

    int maxIterNum_;
    RealType targetTemp_;
    RealType tauThermostat_;
    RealType chiTolerance_;

    std::vector<Vector3d> oldVel_;
    std::vector<Vector3d> oldJi_;

    RealType prevChi_;
    RealType oldChi_;
    RealType oldChiInt_;
  };


} //end namespace OpenMD

#endif //INTEGRATOR_NVT_HPP
Revision:	1997
Committed:	Thu May 29 21:03:19 2014 UTC (10 years, 11 months ago) by jmichalk
File size:	3800 byte(s)
Log Message:	myNVT.hpp and myNVT.cpp are my (Joe) attempts at separating out the chi evolution into evolveChiA and evolveChiB functions as a precursor to implementing a langevin thermostat
#	User	Rev	Content
1	jmichalk	1997	/*
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, 234107 (2008).
39			* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41			*/
42
43			/**
44			* @file NVT.hpp
45			* @author tlin
46			* @date 11/19/2004
47			* @version 1.0
48			*/
49
50			#ifndef INTEGRATOR_NVT_HPP
51			#define INTEGRATOR_NVT_HPP
52
53			#include "integrators/VelocityVerletIntegrator.hpp"
54
55			namespace OpenMD {
56
57			/**
58			* @class NVT NVT.hpp "integrators/NVT.hpp"
59			* Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697
60			* @todo document
61			*/
62			class NVT : public VelocityVerletIntegrator{
63			public:
64			NVT(SimInfo* info);
65
66			int getMaxIterationNumber() {
67			return maxIterNum_;
68			}
69
70			void setMaxIterationNumber(int maxIter) {
71			maxIterNum_ = maxIter;
72			}
73
74			RealType getTauThermostat() {
75			return tauThermostat_;
76			}
77
78			void setTauThermostat(RealType tt) {
79			tauThermostat_ = tt;
80			}
81
82			RealType getTargetTemp() {
83			return targetTemp_;
84			}
85
86			void setTargetTemp(RealType tt) {
87			targetTemp_ = tt;
88			}
89
90			RealType getChiTolerance() {
91			return chiTolerance_;
92			}
93
94			void setChiTolerance(RealType tol) {
95			chiTolerance_ = tol;
96			}
97
98
99			protected:
100			virtual void moveA();
101
102			virtual void moveB();
103
104			virtual void evolveChiA();
105
106			virtual void evolveChiB();
107
108			virtual void doUpdateSizes() ;
109
110			virtual void resetIntegrator();
111
112			private:
113			virtual RealType calcConservedQuantity();
114
115			int maxIterNum_;
116			RealType targetTemp_;
117			RealType tauThermostat_;
118			RealType chiTolerance_;
119
120			std::vector<Vector3d> oldVel_;
121			std::vector<Vector3d> oldJi_;
122
123			RealType prevChi_;
124			RealType oldChi_;
125			RealType oldChiInt_;
126			};
127
128
129			} //end namespace OpenMD
130
131			#endif //INTEGRATOR_NVT_HPP