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;
        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 StatWriter* createStatWriter() = 0;
};

    
}
#endif //INTEGRATORS_INTEGRATOR_HPP
Revision:	246
Committed:	Wed Jan 12 22:41:40 2005 UTC (20 years, 9 months ago) by gezelter
File size:	4312 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	User	Rev	Content
1	gezelter	246	/*
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	gezelter	2
50	gezelter	246	#ifndef INTEGRATORS_INTEGRATOR_HPP
51			#define INTEGRATORS_INTEGRATOR_HPP
52	gezelter	2
53	gezelter	246	#include "brains/ForceManager.hpp"
54			#include "io/DumpWriter.hpp"
55			#include "io/StatWriter.hpp"
56			#include "integrators/Velocitizer.hpp"
57	gezelter	2
58	gezelter	246	namespace oopse {
59	gezelter	2
60
61	gezelter	246	/**
62			* @class Integrator Integrator.hpp "integrators/Integrator.hpp"
63			* @brief Base class of Integrator
64			* @todo document
65			*/
66			class Integrator {
67			public:
68	gezelter	2
69	gezelter	246	virtual ~Integrator();
70	gezelter	2
71	gezelter	246	//avoid public virtual function
72			void integrate() {
73			doIntegrate();
74			}
75	gezelter	2
76	gezelter	246	void update() {
77			doUpdate();
78			}
79	gezelter	2
80	gezelter	246	void setForceManager(ForceManager* forceMan) {
81			if (forceMan_ != forceMan && forceMan_ != NULL) {
82			delete forceMan_;
83			}
84			forceMan_ = forceMan;
85			}
86	gezelter	2
87	gezelter	246	void setVelocitizer(Velocitizer* velocitizer) {
88			if (velocitizer_ != velocitizer && velocitizer_ != NULL) {
89			delete velocitizer_;
90			}
91			velocitizer_ = velocitizer;
92			}
93
94			protected:
95	gezelter	2
96	gezelter	246	Integrator(SimInfo* info);
97	gezelter	2
98	gezelter	246	virtual void doIntegrate() = 0;
99	gezelter	2
100	gezelter	246	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			StatWriter* statWriter;
117			Thermo thermo;
118	gezelter	2
119	gezelter	246	double runTime;
120			double sampleTime;
121			double statusTime;
122			double thermalTime;
123			double dt;
124	gezelter	2
125	gezelter	246	Snapshot* currentSnapshot_; //During the integration, the address of currentSnapshot Will not change
126	gezelter	2
127	gezelter	246
128	gezelter	2	private:
129	gezelter	246
130			virtual double calcConservedQuantity() = 0;
131
132			virtual DumpWriter* createDumpWriter() = 0;
133
134			virtual StatWriter* createStatWriter() = 0;
135	gezelter	2	};
136
137
138	gezelter	246	}
139			#endif //INTEGRATORS_INTEGRATOR_HPP