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
#	Content
1	/*
2	* 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	/**
43	* @file Integrator.hpp
44	* @author tlin
45	* @date 11/08/2004
46	* @time 13:25am
47	* @version 1.0
48	*/
49
50	#ifndef INTEGRATORS_INTEGRATOR_HPP
51	#define INTEGRATORS_INTEGRATOR_HPP
52
53	#include "brains/ForceManager.hpp"
54	#include "restraints/ThermoIntegrationForceManager.hpp"
55	#include "io/DumpWriter.hpp"
56	#include "io/StatWriter.hpp"
57	#include "io/RestWriter.hpp"
58	#include "integrators/Velocitizer.hpp"
59
60	namespace oopse {
61
62
63	/**
64	* @class Integrator Integrator.hpp "integrators/Integrator.hpp"
65	* @brief Base class of Integrator
66	* @todo document
67	*/
68	class Integrator {
69	public:
70
71	virtual ~Integrator();
72
73	//avoid public virtual function
74	void integrate() {
75	doIntegrate();
76	}
77
78	void update() {
79	doUpdate();
80	}
81
82	void setForceManager(ForceManager* forceMan) {
83	if (forceMan_ != forceMan && forceMan_ != NULL) {
84	delete forceMan_;
85	}
86	forceMan_ = forceMan;
87	}
88
89	void setVelocitizer(Velocitizer* velocitizer) {
90	if (velocitizer_ != velocitizer && velocitizer_ != NULL) {
91	delete velocitizer_;
92	}
93	velocitizer_ = velocitizer;
94	}
95
96	protected:
97
98	Integrator(SimInfo* info);
99
100	virtual void doIntegrate() = 0;
101
102	virtual void doUpdate() {}
103
104	void saveConservedQuantity() {
105	currentSnapshot_->statData[Stats::CONSERVED_QUANTITY] = calcConservedQuantity();
106	}
107
108	SimInfo* info_;
109	Globals* simParams;
110	ForceManager* forceMan_;
111	bool needPotential;
112	bool needStress;
113	bool needReset;
114	Velocitizer* velocitizer_;
115	bool needVelocityScaling;
116	double targetScalingTemp;
117
118	DumpWriter* dumpWriter;
119	StatWriter* statWriter;
120	RestWriter* restWriter;
121	Thermo thermo;
122
123	double runTime;
124	double sampleTime;
125	double statusTime;
126	double thermalTime;
127	double resetTime;
128	double dt;
129
130	Snapshot* currentSnapshot_; //During the integration, the address of currentSnapshot Will not change
131
132
133	private:
134
135	virtual double calcConservedQuantity() = 0;
136
137	virtual DumpWriter* createDumpWriter() = 0;
138
139	virtual StatWriter* createStatWriter() = 0;
140	};
141
142
143	}
144	#endif //INTEGRATORS_INTEGRATOR_HPP