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]  Vardeman & Gezelter, in progress (2009).                        
 */
 
/**
 * @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 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(bool needPotential, bool needStress);    
        
    virtual void moveA() = 0;
        
    virtual void moveB() = 0;        

    virtual RealType calcConservedQuantity() = 0;

    virtual DumpWriter* createDumpWriter();

    virtual StatWriter* createStatWriter();

  };

} //end namespace OpenMD
#endif //INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path:	*trunk/src/integrators/VelocityVerletIntegrator.hpp*
File size:	3911 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	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			* [4] Vardeman & Gezelter, in progress (2009).
40	gezelter	246	*/
41
42	gezelter	507	/**
43			* @file VelocityVerletIntegrator.hpp
44			* @author tlin
45			* @date 11/08/2004
46			* @time 13:25am
47			* @version 1.0
48			*/
49	gezelter	246
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	gezelter	1390	namespace OpenMD {
57	gezelter	246
58	gezelter	507	/**
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	246
67	gezelter	507	void setRotationAlgorithm(RotationAlgorithm* algo) {
68			if (algo != rotAlgo && rotAlgo != NULL){
69			delete rotAlgo;
70			}
71	gezelter	246
72	gezelter	507	rotAlgo = algo;
73			}
74	gezelter	246
75	gezelter	507	protected:
76	gezelter	246
77	gezelter	507	VelocityVerletIntegrator(SimInfo* info);
78	gezelter	246
79	gezelter	507	virtual void doIntegrate();
80	gezelter	246
81	gezelter	507	virtual void initialize();
82	gezelter	246
83	gezelter	507	virtual void preStep();
84	gezelter	246
85	gezelter	507	virtual void integrateStep();
86	gezelter	246
87	gezelter	507	virtual void postStep();
88	gezelter	246
89	gezelter	507	virtual void finalize();
90	gezelter	246
91	tim	546	virtual void resetIntegrator() {}
92
93	gezelter	507	RotationAlgorithm* rotAlgo;
94			Rattle* rattle;
95	tim	963	RealType dt2;
96	gezelter	246
97	tim	963	RealType currSample;
98			RealType currStatus;
99			RealType currThermal;
100			RealType currReset;
101	gezelter	1329	RealType currRNEMD;
102	gezelter	246
103	gezelter	507	private:
104	gezelter	246
105	gezelter	507	virtual void calcForce(bool needPotential, bool needStress);
106	gezelter	246
107	gezelter	507	virtual void moveA() = 0;
108	gezelter	246
109	gezelter	507	virtual void moveB() = 0;
110	gezelter	246
111	tim	963	virtual RealType calcConservedQuantity() = 0;
112	gezelter	246
113	gezelter	507	virtual DumpWriter* createDumpWriter();
114	tim	324
115	gezelter	507	virtual StatWriter* createStatWriter();
116	gezelter	246
117	gezelter	507	};
118	gezelter	246
119	gezelter	1390	} //end namespace OpenMD
120	gezelter	246	#endif //INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP