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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
/**
 * @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"
#include "utils/ProgressBar.hpp"
namespace OpenMD {

  /**
   * @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;
    RealType dt2;

    RealType currSample;
    RealType currStatus;
    RealType currThermal;
    RealType currReset;
    RealType currRNEMD;
        
  private:
        
    virtual void calcForce();    
        
    virtual void moveA() = 0;
        
    virtual void moveB() = 0;        

    virtual RealType calcConservedQuantity() = 0;

    virtual DumpWriter* createDumpWriter();

    virtual StatWriter* createStatWriter();

    ProgressBar* progressBar;

  };

} //end namespace OpenMD
#endif //INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
Revision:	1665
Committed:	Tue Nov 22 20:38:56 2011 UTC (13 years, 5 months ago) by gezelter
File size:	4006 byte(s)
Log Message:	updated copyright notices
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31	gezelter	1390	*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	246	*/
42
43	gezelter	507	/**
44			* @file VelocityVerletIntegrator.hpp
45			* @author tlin
46			* @date 11/08/2004
47			* @time 13:25am
48			* @version 1.0
49			*/
50	gezelter	246
51			#ifndef INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
52			#define INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
53
54			#include "integrators/Integrator.hpp"
55			#include "integrators/RotationAlgorithm.hpp"
56			#include "constraints/Rattle.hpp"
57	gezelter	1413	#include "utils/ProgressBar.hpp"
58	gezelter	1390	namespace OpenMD {
59	gezelter	246
60	gezelter	507	/**
61			* @class VelocityVerletIntegrator VelocityVerletIntegrator.hpp "integrators/VelocityVerletIntegrator.hpp"
62			* @brief Velocity-Verlet Family Integrator
63			* Template pattern is used in VelocityVerletIntegrator class.
64			*/
65			class VelocityVerletIntegrator : public Integrator {
66			public:
67			virtual ~VelocityVerletIntegrator();
68	gezelter	246
69	gezelter	507	void setRotationAlgorithm(RotationAlgorithm* algo) {
70			if (algo != rotAlgo && rotAlgo != NULL){
71			delete rotAlgo;
72			}
73	gezelter	246
74	gezelter	507	rotAlgo = algo;
75			}
76	gezelter	246
77	gezelter	507	protected:
78	gezelter	246
79	gezelter	507	VelocityVerletIntegrator(SimInfo* info);
80	gezelter	246
81	gezelter	507	virtual void doIntegrate();
82	gezelter	246
83	gezelter	507	virtual void initialize();
84	gezelter	246
85	gezelter	507	virtual void preStep();
86	gezelter	246
87	gezelter	507	virtual void integrateStep();
88	gezelter	246
89	gezelter	507	virtual void postStep();
90	gezelter	246
91	gezelter	507	virtual void finalize();
92	gezelter	246
93	tim	546	virtual void resetIntegrator() {}
94
95	gezelter	507	RotationAlgorithm* rotAlgo;
96			Rattle* rattle;
97	tim	963	RealType dt2;
98	gezelter	246
99	tim	963	RealType currSample;
100			RealType currStatus;
101			RealType currThermal;
102			RealType currReset;
103	gezelter	1329	RealType currRNEMD;
104	gezelter	246
105	gezelter	507	private:
106	gezelter	246
107	gezelter	1464	virtual void calcForce();
108	gezelter	246
109	gezelter	507	virtual void moveA() = 0;
110	gezelter	246
111	gezelter	507	virtual void moveB() = 0;
112	gezelter	246
113	tim	963	virtual RealType calcConservedQuantity() = 0;
114	gezelter	246
115	gezelter	507	virtual DumpWriter* createDumpWriter();
116	tim	324
117	gezelter	507	virtual StatWriter* createStatWriter();
118	gezelter	246
119	gezelter	1413	ProgressBar* progressBar;
120
121	gezelter	507	};
122	gezelter	246
123	gezelter	1390	} //end namespace OpenMD
124	gezelter	246	#endif //INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP