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

#ifndef INTEGRATORS_INTEGRATOR_HPP
#define INTEGRATORS_INTEGRATOR_HPP

#include "brains/ForceManager.hpp"
#include "restraints/ThermoIntegrationForceManager.hpp"
#include "io/DumpWriter.hpp"
#include "io/StatWriter.hpp"
#include "io/RestWriter.hpp"
#include "integrators/Velocitizer.hpp"

namespace oopse {


  /**
   * @class Integrator Integrator.hpp "integrators/Integrator.hpp"
   * @brief Base class of Integrator
   * @todo document
   */
  class Integrator {
  public:

    virtual ~Integrator();

    //avoid public virtual function        
    void integrate() {
      doIntegrate();
    }

    void update() {
      doUpdate();
    }

    void setForceManager(ForceManager* forceMan) {
      if (forceMan_ != forceMan && forceMan_  != NULL) {
        delete forceMan_;
      }
      forceMan_ = forceMan;
    }

    void setVelocitizer(Velocitizer* velocitizer) {
      if (velocitizer_ != velocitizer && velocitizer_  != NULL) {
        delete velocitizer_;
      }
      velocitizer_  = velocitizer;
    }
        
  protected:

    Integrator(SimInfo* info);

    virtual void doIntegrate() = 0;

    virtual void doUpdate() {}
        
    void saveConservedQuantity() {
      currentSnapshot_->statData[Stats::CONSERVED_QUANTITY] = calcConservedQuantity();
    }
        
    SimInfo* info_;
    Globals* simParams;
    ForceManager* forceMan_;
    bool needPotential;
    bool needStress;
    bool needReset;    
    Velocitizer* velocitizer_;
    bool needVelocityScaling;
    double targetScalingTemp;
    
    DumpWriter* dumpWriter;
    StatWriter* statWriter;
    RestWriter* restWriter;
    Thermo thermo;

    double runTime;
    double sampleTime;
    double statusTime;
    double thermalTime;
    double resetTime;
    double dt;

    Snapshot* currentSnapshot_; //During the integration, the address of currentSnapshot Will not change

        
  private:
        
    virtual double calcConservedQuantity() = 0;
        
    virtual DumpWriter* createDumpWriter() = 0;

    virtual StatWriter* createStatWriter() = 0;
  };

    
}
#endif //INTEGRATORS_INTEGRATOR_HPP
Revision:	2243
Committed:	Sun May 29 00:06:14 2005 UTC (19 years, 1 month ago) by tim
File size:	4259 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 Integrator.hpp
44			* @author tlin
45			* @date 11/08/2004
46			* @time 13:25am
47			* @version 1.0
48			*/
49	gezelter	1490
50	gezelter	1930	#ifndef INTEGRATORS_INTEGRATOR_HPP
51			#define INTEGRATORS_INTEGRATOR_HPP
52	gezelter	1490
53	gezelter	1930	#include "brains/ForceManager.hpp"
54	chrisfen	2101	#include "restraints/ThermoIntegrationForceManager.hpp"
55	gezelter	1930	#include "io/DumpWriter.hpp"
56			#include "io/StatWriter.hpp"
57	chrisfen	2101	#include "io/RestWriter.hpp"
58	gezelter	1930	#include "integrators/Velocitizer.hpp"
59	gezelter	1490
60	gezelter	1930	namespace oopse {
61	gezelter	1490
62
63	gezelter	2204	/**
64			* @class Integrator Integrator.hpp "integrators/Integrator.hpp"
65			* @brief Base class of Integrator
66			* @todo document
67			*/
68			class Integrator {
69			public:
70	gezelter	1490
71	gezelter	2204	virtual ~Integrator();
72	gezelter	1490
73	gezelter	2204	//avoid public virtual function
74			void integrate() {
75			doIntegrate();
76			}
77	gezelter	1490
78	gezelter	2204	void update() {
79			doUpdate();
80			}
81	gezelter	1490
82	gezelter	2204	void setForceManager(ForceManager* forceMan) {
83			if (forceMan_ != forceMan && forceMan_ != NULL) {
84			delete forceMan_;
85			}
86			forceMan_ = forceMan;
87			}
88	gezelter	1490
89	gezelter	2204	void setVelocitizer(Velocitizer* velocitizer) {
90			if (velocitizer_ != velocitizer && velocitizer_ != NULL) {
91			delete velocitizer_;
92			}
93			velocitizer_ = velocitizer;
94			}
95	gezelter	1930
96	gezelter	2204	protected:
97	gezelter	1490
98	gezelter	2204	Integrator(SimInfo* info);
99	gezelter	1490
100	gezelter	2204	virtual void doIntegrate() = 0;
101	gezelter	1490
102	gezelter	2204	virtual void doUpdate() {}
103	gezelter	1930
104	gezelter	2204	void saveConservedQuantity() {
105			currentSnapshot_->statData[Stats::CONSERVED_QUANTITY] = calcConservedQuantity();
106			}
107	gezelter	1930
108	gezelter	2204	SimInfo* info_;
109			Globals* simParams;
110			ForceManager* forceMan_;
111			bool needPotential;
112			bool needStress;
113	tim	2243	bool needReset;
114	gezelter	2204	Velocitizer* velocitizer_;
115			bool needVelocityScaling;
116			double targetScalingTemp;
117	gezelter	1930
118	gezelter	2204	DumpWriter* dumpWriter;
119			StatWriter* statWriter;
120			RestWriter* restWriter;
121			Thermo thermo;
122	gezelter	1490
123	gezelter	2204	double runTime;
124			double sampleTime;
125			double statusTime;
126			double thermalTime;
127	tim	2243	double resetTime;
128	gezelter	2204	double dt;
129	gezelter	1490
130	gezelter	2204	Snapshot* currentSnapshot_; //During the integration, the address of currentSnapshot Will not change
131	gezelter	1490
132	gezelter	1930
133	gezelter	2204	private:
134	gezelter	1930
135	gezelter	2204	virtual double calcConservedQuantity() = 0;
136	gezelter	1930
137	gezelter	2204	virtual DumpWriter* createDumpWriter() = 0;
138	tim	1960
139	gezelter	2204	virtual StatWriter* createStatWriter() = 0;
140			};
141	gezelter	1490
142
143	gezelter	1930	}
144			#endif //INTEGRATORS_INTEGRATOR_HPP