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 "integrators/FluctuatingChargePropagator.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();
        
  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() {}
    
    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:	1715
Committed:	Tue May 22 21:55:31 2012 UTC (12 years, 11 months ago) by gezelter
File size:	3782 byte(s)
Log Message:	Adding more support structure for Fluctuating Charges.
#	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	gezelter	1715	#include "integrators/FluctuatingChargePropagator.hpp"
57	gezelter	246	#include "constraints/Rattle.hpp"
58	gezelter	1413	#include "utils/ProgressBar.hpp"
59	gezelter	1715
60	gezelter	1390	namespace OpenMD {
61	gezelter	246
62	gezelter	507	/**
63			* @class VelocityVerletIntegrator VelocityVerletIntegrator.hpp "integrators/VelocityVerletIntegrator.hpp"
64			* @brief Velocity-Verlet Family Integrator
65			* Template pattern is used in VelocityVerletIntegrator class.
66			*/
67			class VelocityVerletIntegrator : public Integrator {
68			public:
69			virtual ~VelocityVerletIntegrator();
70	gezelter	246
71	gezelter	507	protected:
72	gezelter	246
73	gezelter	507	VelocityVerletIntegrator(SimInfo* info);
74			virtual void doIntegrate();
75			virtual void initialize();
76			virtual void preStep();
77			virtual void integrateStep();
78			virtual void postStep();
79			virtual void finalize();
80	tim	546	virtual void resetIntegrator() {}
81
82	tim	963	RealType dt2;
83			RealType currSample;
84			RealType currStatus;
85			RealType currThermal;
86			RealType currReset;
87	gezelter	1329	RealType currRNEMD;
88	gezelter	246
89	gezelter	507	private:
90	gezelter	246
91	gezelter	1464	virtual void calcForce();
92	gezelter	507	virtual void moveA() = 0;
93	gezelter	1715	virtual void moveB() = 0;
94	tim	963	virtual RealType calcConservedQuantity() = 0;
95	gezelter	507	virtual DumpWriter* createDumpWriter();
96			virtual StatWriter* createStatWriter();
97	gezelter	246
98	gezelter	1413	ProgressBar* progressBar;
99
100	gezelter	507	};
101	gezelter	246
102	gezelter	1390	} //end namespace OpenMD
103	gezelter	246	#endif //INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP