src/integrators/NVT.hpp

/*
 * Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
 * 
 * Contact: oopse@oopse.org
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
 *
 */
 
 /**
  * @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;
        }

        virtual void update() ;
        
    protected:
        virtual void moveA();
        virtual void moveB();

    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:	1837
Committed:	Thu Dec 2 22:15:31 2004 UTC (19 years, 7 months ago) by tim
File size:	2729 byte(s)
Log Message:	refine factory pattern to make it initialized correctly
#	User	Rev	Content
1	tim	1762	/*
2			* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project
3			*
4			* Contact: oopse@oopse.org
5			*
6			* This program is free software; you can redistribute it and/or
7			* modify it under the terms of the GNU Lesser General Public License
8			* as published by the Free Software Foundation; either version 2.1
9			* of the License, or (at your option) any later version.
10			* All we ask is that proper credit is given for our work, which includes
11			* - but is not limited to - adding the above copyright notice to the beginning
12			* of your source code files, and to any copyright notice that you may distribute
13			* with programs based on this work.
14			*
15			* This program is distributed in the hope that it will be useful,
16			* but WITHOUT ANY WARRANTY; without even the implied warranty of
17			* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18			* GNU Lesser General Public License for more details.
19			*
20			* You should have received a copy of the GNU Lesser General Public License
21			* along with this program; if not, write to the Free Software
22			* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
23			*
24			*/
25
26			/**
27			* @file NVT.hpp
28			* @author tlin
29			* @date 11/19/2004
30			* @time 13:25am
31			* @version 1.0
32			*/
33
34			#ifndef INTEGRATOR_NVT_HPP
35			#define INTEGRATOR_NVT_HPP
36
37			#include "integrators/VelocityVerletIntegrator.hpp"
38
39			namespace oopse {
40
41	tim	1765	/**
42			* @class NVT NVT.hpp "integrators/NVT.hpp"
43			* Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697
44			* @todo document
45			*/
46	tim	1821	class NVT : public VelocityVerletIntegrator{
47	tim	1762	public:
48			NVT(SimInfo* info);
49
50	tim	1765	int getMaxIterationNumber() {
51			return maxIterNum_;
52			}
53
54			void setMaxIterationNumber(int maxIter) {
55			maxIterNum_ = maxIter;
56			}
57
58	tim	1774	double getTauThermostat() {
59			return tauThermostat_;
60			}
61	tim	1765
62	tim	1774	void setTauThermostat(double tt) {
63			tauThermostat_ = tt;
64			}
65	tim	1765
66	tim	1774	double getTargetTemp() {
67			return targetTemp_;
68			}
69
70			void setTargetTemp(double tt) {
71			targetTemp_ = tt;
72			}
73
74			double getChiTolerance() {
75			return chiTolerance_;
76			}
77
78			void setChiTolerance(double tol) {
79			chiTolerance_ = tol;
80			}
81
82			virtual void update() ;
83	tim	1765
84	tim	1762	protected:
85			virtual void moveA();
86			virtual void moveB();
87
88	tim	1765	private:
89	tim	1774	virtual double calcConservedQuantity();
90
91	tim	1765	int maxIterNum_;
92			double targetTemp_;
93			double tauThermostat_;
94			double chiTolerance_;
95
96			std::vector<Vector3d> oldVel_;
97			std::vector<Vector3d> oldJi_;
98			};
99
100	tim	1762
101			} //end namespace oopse
102
103			#endif //INTEGRATOR_NVT_HPP