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 "io/DumpWriter.hpp"
#include "io/StatWriter.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_;
        ForceManager* forceMan_;
        bool needPotential;
        bool needStress;
        
        Velocitizer* velocitizer_;
        bool needVelocityScaling;
        double targetScalingTemp;
    
        DumpWriter*dumpWriter;
        DumpWriter* eorWriter;
        StatWriter* statWriter;
        Thermo thermo;

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

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

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

        virtual StatWriter* createStatWriter() = 0;
};

    
}
#endif //INTEGRATORS_INTEGRATOR_HPP
Revision:	1960
Committed:	Wed Jan 26 15:26:47 2005 UTC (19 years, 5 months ago) by tim
File size:	4395 byte(s)
Log Message:	forget to add eorWriter
#	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 "io/DumpWriter.hpp"
55	#include "io/StatWriter.hpp"
56	#include "integrators/Velocitizer.hpp"
57
58	namespace oopse {
59
60
61	/**
62	* @class Integrator Integrator.hpp "integrators/Integrator.hpp"
63	* @brief Base class of Integrator
64	* @todo document
65	*/
66	class Integrator {
67	public:
68
69	virtual ~Integrator();
70
71	//avoid public virtual function
72	void integrate() {
73	doIntegrate();
74	}
75
76	void update() {
77	doUpdate();
78	}
79
80	void setForceManager(ForceManager* forceMan) {
81	if (forceMan_ != forceMan && forceMan_ != NULL) {
82	delete forceMan_;
83	}
84	forceMan_ = forceMan;
85	}
86
87	void setVelocitizer(Velocitizer* velocitizer) {
88	if (velocitizer_ != velocitizer && velocitizer_ != NULL) {
89	delete velocitizer_;
90	}
91	velocitizer_ = velocitizer;
92	}
93
94	protected:
95
96	Integrator(SimInfo* info);
97
98	virtual void doIntegrate() = 0;
99
100	virtual void doUpdate() {}
101
102	void saveConservedQuantity() {
103	currentSnapshot_->statData[Stats::CONSERVED_QUANTITY] = calcConservedQuantity();
104	}
105
106	SimInfo* info_;
107	ForceManager* forceMan_;
108	bool needPotential;
109	bool needStress;
110
111	Velocitizer* velocitizer_;
112	bool needVelocityScaling;
113	double targetScalingTemp;
114
115	DumpWriter*dumpWriter;
116	DumpWriter* eorWriter;
117	StatWriter* statWriter;
118	Thermo thermo;
119
120	double runTime;
121	double sampleTime;
122	double statusTime;
123	double thermalTime;
124	double dt;
125
126	Snapshot* currentSnapshot_; //During the integration, the address of currentSnapshot Will not change
127
128
129	private:
130
131	virtual double calcConservedQuantity() = 0;
132
133	virtual DumpWriter* createDumpWriter() = 0;
134
135	virtual DumpWriter* createEorWriter() = 0;
136
137	virtual StatWriter* createStatWriter() = 0;
138	};
139
140
141	}
142	#endif //INTEGRATORS_INTEGRATOR_HPP