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() ;
        
    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:	1930
Committed:	Wed Jan 12 22:41:40 2005 UTC (19 years, 5 months ago) by gezelter
File size:	3670 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	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. 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 NVT.hpp
44	* @author tlin
45	* @date 11/19/2004
46	* @time 13:25am
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 oopse {
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	double getTauThermostat() {
75	return tauThermostat_;
76	}
77
78	void setTauThermostat(double tt) {
79	tauThermostat_ = tt;
80	}
81
82	double getTargetTemp() {
83	return targetTemp_;
84	}
85
86	void setTargetTemp(double tt) {
87	targetTemp_ = tt;
88	}
89
90	double getChiTolerance() {
91	return chiTolerance_;
92	}
93
94	void setChiTolerance(double tol) {
95	chiTolerance_ = tol;
96	}
97
98
99	protected:
100	virtual void moveA();
101
102	virtual void moveB();
103
104	virtual void doUpdate() ;
105
106	private:
107	virtual double calcConservedQuantity();
108
109	int maxIterNum_;
110	double targetTemp_;
111	double tauThermostat_;
112	double chiTolerance_;
113
114	std::vector<Vector3d> oldVel_;
115	std::vector<Vector3d> oldJi_;
116	};
117
118
119	} //end namespace oopse
120
121	#endif //INTEGRATOR_NVT_HPP