src/integrators/NVT.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 NVT.hpp
 * @author tlin
 * @date 11/19/2004
 * @time 13:25am
 * @version 1.0
 */

#ifndef INTEGRATOR_NVT_HPP
#define INTEGRATOR_NVT_HPP

#include "integrators/VelocityVerletIntegrator.hpp"

namespace oopse {

  /**
   * @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;
    }

    double getTauThermostat() {
      return tauThermostat_;
    }

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

    double getTargetTemp() {
      return targetTemp_;
    }

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

    double getChiTolerance() {
      return chiTolerance_;
    }

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

        
  protected:
    virtual void moveA();

    virtual void moveB();

    virtual void doUpdate() ;

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

    int maxIterNum_;
    double targetTemp_;
    double tauThermostat_;
    double chiTolerance_;

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


} //end namespace oopse

#endif //INTEGRATOR_NVT_HPP
Revision:	2243
Committed:	Sun May 29 00:06:14 2005 UTC (19 years, 1 month ago) by tim
File size:	3547 byte(s)
Log Message:	adding resetIntegrator
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* 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	gezelter	2204	/**
43			* @file NVT.hpp
44			* @author tlin
45			* @date 11/19/2004
46			* @time 13:25am
47			* @version 1.0
48			*/
49	gezelter	1930
50			#ifndef INTEGRATOR_NVT_HPP
51			#define INTEGRATOR_NVT_HPP
52
53			#include "integrators/VelocityVerletIntegrator.hpp"
54
55			namespace oopse {
56
57	gezelter	2204	/**
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	gezelter	1930
66	gezelter	2204	int getMaxIterationNumber() {
67			return maxIterNum_;
68			}
69	gezelter	1930
70	gezelter	2204	void setMaxIterationNumber(int maxIter) {
71			maxIterNum_ = maxIter;
72			}
73	gezelter	1930
74	gezelter	2204	double getTauThermostat() {
75			return tauThermostat_;
76			}
77	gezelter	1930
78	gezelter	2204	void setTauThermostat(double tt) {
79			tauThermostat_ = tt;
80			}
81	gezelter	1930
82	gezelter	2204	double getTargetTemp() {
83			return targetTemp_;
84			}
85	gezelter	1930
86	gezelter	2204	void setTargetTemp(double tt) {
87			targetTemp_ = tt;
88			}
89	gezelter	1930
90	gezelter	2204	double getChiTolerance() {
91			return chiTolerance_;
92			}
93	gezelter	1930
94	gezelter	2204	void setChiTolerance(double tol) {
95			chiTolerance_ = tol;
96			}
97	gezelter	1930
98
99	gezelter	2204	protected:
100			virtual void moveA();
101	gezelter	1930
102	gezelter	2204	virtual void moveB();
103	gezelter	1930
104	gezelter	2204	virtual void doUpdate() ;
105	tim	2243
106			virtual void resetIntegrator();
107
108	gezelter	2204	private:
109			virtual double calcConservedQuantity();
110	gezelter	1930
111	gezelter	2204	int maxIterNum_;
112			double targetTemp_;
113			double tauThermostat_;
114			double chiTolerance_;
115	gezelter	1930
116	gezelter	2204	std::vector<Vector3d> oldVel_;
117			std::vector<Vector3d> oldJi_;
118			};
119	gezelter	1930
120
121			} //end namespace oopse
122
123			#endif //INTEGRATOR_NVT_HPP