src/integrators/VelocityVerletIntegrator.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 VelocityVerletIntegrator.hpp
  * @author tlin
  * @date 11/08/2004
  * @time 13:25am
  * @version 1.0
  */

#ifndef INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
#define INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP

#include "integrators/Integrator.hpp"
#include "integrators/RotationAlgorithm.hpp"
#include "constraints/Rattle.hpp"
namespace oopse {

/**
 * @class VelocityVerletIntegrator VelocityVerletIntegrator.hpp "integrators/VelocityVerletIntegrator.hpp"
 * @brief  Velocity-Verlet Family Integrator
 * Template pattern is used in VelocityVerletIntegrator class. 
 */
class VelocityVerletIntegrator : public Integrator {
    public:
        virtual ~VelocityVerletIntegrator();

        void setRotationAlgorithm(RotationAlgorithm* algo) {
            if (algo != rotAlgo && rotAlgo != NULL){            
                delete rotAlgo;
            }
            
            rotAlgo = algo;
        }
        
    protected:

        VelocityVerletIntegrator(SimInfo* info);

        virtual void doIntegrate();

        virtual void initialize();

        virtual void preStep();
        
        virtual void integrateStep();        

        virtual void postStep();

        virtual void finalize();

        RotationAlgorithm* rotAlgo;
        Rattle* rattle;
        double dt2;

        double currSample;
        double currStatus;
        double currThermal;
        
    private:
        
        virtual void calcForce(bool needPotential, bool needStress);    
        
        virtual void moveA() = 0;
        
        virtual void moveB() = 0;        

        virtual double calcConservedQuantity() = 0;

        virtual DumpWriter* createDumpWriter();
        
        virtual StatWriter* createStatWriter();

};

} //end namespace oopse
#endif //INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
Revision:	246
Committed:	Wed Jan 12 22:41:40 2005 UTC (20 years, 3 months ago) by gezelter
Original Path:	*trunk/src/integrators/VelocityVerletIntegrator.hpp*
File size:	3896 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	User	Rev	Content
1	gezelter	246	/*
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 VelocityVerletIntegrator.hpp
44			* @author tlin
45			* @date 11/08/2004
46			* @time 13:25am
47			* @version 1.0
48			*/
49
50			#ifndef INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
51			#define INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
52
53			#include "integrators/Integrator.hpp"
54			#include "integrators/RotationAlgorithm.hpp"
55			#include "constraints/Rattle.hpp"
56			namespace oopse {
57
58			/**
59			* @class VelocityVerletIntegrator VelocityVerletIntegrator.hpp "integrators/VelocityVerletIntegrator.hpp"
60			* @brief Velocity-Verlet Family Integrator
61			* Template pattern is used in VelocityVerletIntegrator class.
62			*/
63			class VelocityVerletIntegrator : public Integrator {
64			public:
65			virtual ~VelocityVerletIntegrator();
66
67			void setRotationAlgorithm(RotationAlgorithm* algo) {
68			if (algo != rotAlgo && rotAlgo != NULL){
69			delete rotAlgo;
70			}
71
72			rotAlgo = algo;
73			}
74
75			protected:
76
77			VelocityVerletIntegrator(SimInfo* info);
78
79			virtual void doIntegrate();
80
81			virtual void initialize();
82
83			virtual void preStep();
84
85			virtual void integrateStep();
86
87			virtual void postStep();
88
89			virtual void finalize();
90
91			RotationAlgorithm* rotAlgo;
92			Rattle* rattle;
93			double dt2;
94
95			double currSample;
96			double currStatus;
97			double currThermal;
98
99			private:
100
101			virtual void calcForce(bool needPotential, bool needStress);
102
103			virtual void moveA() = 0;
104
105			virtual void moveB() = 0;
106
107			virtual double calcConservedQuantity() = 0;
108
109			virtual DumpWriter* createDumpWriter();
110
111			virtual StatWriter* createStatWriter();
112
113			};
114
115			} //end namespace oopse
116			#endif //INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP