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();

    virtual void resetIntegrator() {}
    
    RotationAlgorithm* rotAlgo;
    Rattle* rattle;
    double dt2;

    double currSample;
    double currStatus;
    double currThermal;
    double currReset;
        
  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();
        
    virtual RestWriter* createRestWriter();

  };

} //end namespace oopse
#endif //INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
Revision:	2243
Committed:	Sun May 29 00:06:14 2005 UTC (19 years, 1 month ago) by tim
File size:	3885 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 VelocityVerletIntegrator.hpp
44			* @author tlin
45			* @date 11/08/2004
46			* @time 13:25am
47			* @version 1.0
48			*/
49	gezelter	1930
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	gezelter	2204	/**
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	gezelter	1930
67	gezelter	2204	void setRotationAlgorithm(RotationAlgorithm* algo) {
68			if (algo != rotAlgo && rotAlgo != NULL){
69			delete rotAlgo;
70			}
71	gezelter	1930
72	gezelter	2204	rotAlgo = algo;
73			}
74	gezelter	1930
75	gezelter	2204	protected:
76	gezelter	1930
77	gezelter	2204	VelocityVerletIntegrator(SimInfo* info);
78	gezelter	1930
79	gezelter	2204	virtual void doIntegrate();
80	gezelter	1930
81	gezelter	2204	virtual void initialize();
82	gezelter	1930
83	gezelter	2204	virtual void preStep();
84	gezelter	1930
85	gezelter	2204	virtual void integrateStep();
86	gezelter	1930
87	gezelter	2204	virtual void postStep();
88	gezelter	1930
89	gezelter	2204	virtual void finalize();
90	gezelter	1930
91	tim	2243	virtual void resetIntegrator() {}
92
93	gezelter	2204	RotationAlgorithm* rotAlgo;
94			Rattle* rattle;
95			double dt2;
96	gezelter	1930
97	gezelter	2204	double currSample;
98			double currStatus;
99			double currThermal;
100	tim	2243	double currReset;
101	gezelter	1930
102	gezelter	2204	private:
103	gezelter	1930
104	gezelter	2204	virtual void calcForce(bool needPotential, bool needStress);
105	gezelter	1930
106	gezelter	2204	virtual void moveA() = 0;
107	gezelter	1930
108	gezelter	2204	virtual void moveB() = 0;
109	gezelter	1930
110	gezelter	2204	virtual double calcConservedQuantity() = 0;
111	gezelter	1930
112	gezelter	2204	virtual DumpWriter* createDumpWriter();
113	tim	2008
114	gezelter	2204	virtual StatWriter* createStatWriter();
115	chrisfen	2101
116	gezelter	2204	virtual RestWriter* createRestWriter();
117	gezelter	1930
118	gezelter	2204	};
119	gezelter	1930
120			} //end namespace oopse
121			#endif //INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP