src/integrators/Integrator.hpp

/*
 * Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
 * 
 * Contact: oopse@oopse.org
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
 *
 */
 
 /**
  * @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:	1847
Committed:	Sat Dec 4 05:24:07 2004 UTC (21 years, 2 months ago) by tim
File size:	3383 byte(s)
Log Message:	NVE conserved energy, however, potential is not the same as OOPSE-1.0 Step 1 argon in NVE, NVT, NPTi, NPTf and NPTxyz to test integrator Step 2 SSD in NVE to test DLM, dipole, sticky Step 3 Butane in NVE to test Bond Bend Torsion Step 4 EAM Step 5 Shape Step 6 Constraint & Restraint
#	User	Rev	Content
1	tim	1721	/*
2			* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project
3			*
4			* Contact: oopse@oopse.org
5			*
6			* This program is free software; you can redistribute it and/or
7			* modify it under the terms of the GNU Lesser General Public License
8			* as published by the Free Software Foundation; either version 2.1
9			* of the License, or (at your option) any later version.
10			* All we ask is that proper credit is given for our work, which includes
11			* - but is not limited to - adding the above copyright notice to the beginning
12			* of your source code files, and to any copyright notice that you may distribute
13			* with programs based on this work.
14			*
15			* This program is distributed in the hope that it will be useful,
16			* but WITHOUT ANY WARRANTY; without even the implied warranty of
17			* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18			* GNU Lesser General Public License for more details.
19			*
20			* You should have received a copy of the GNU Lesser General Public License
21			* along with this program; if not, write to the Free Software
22			* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
23			*
24			*/
25
26			/**
27			* @file Integrator.hpp
28			* @author tlin
29			* @date 11/08/2004
30			* @time 13:25am
31			* @version 1.0
32			*/
33	gezelter	1490
34	tim	1721	#ifndef INTEGRATORS_INTEGRATOR_HPP
35			#define INTEGRATORS_INTEGRATOR_HPP
36	gezelter	1490
37	tim	1819	#include "brains/ForceManager.hpp"
38			#include "io/DumpWriter.hpp"
39			#include "io/StatWriter.hpp"
40			#include "integrators/Velocitizer.hpp"
41
42	tim	1721	namespace oopse {
43	gezelter	1490
44	tim	1819
45	tim	1721	/**
46			* @class Integrator Integrator.hpp "integrators/Integrator.hpp"
47			* @brief Base class of Integrator
48	tim	1775	* @todo document
49	tim	1721	*/
50			class Integrator {
51	gezelter	1490	public:
52
53	tim	1819	virtual ~Integrator();
54	gezelter	1490
55	tim	1819	//avoid public virtual function
56			void integrate() {
57			doIntegrate();
58			}
59	tim	1774
60	tim	1819	void update() {
61			doUpdate();
62			}
63	tim	1775
64			void setForceManager(ForceManager* forceMan) {
65	tim	1820	if (forceMan_ != forceMan && forceMan_ != NULL) {
66	tim	1775	delete forceMan_;
67			}
68			forceMan_ = forceMan;
69			}
70	tim	1819
71			void setVelocitizer(Velocitizer* velocitizer) {
72	tim	1820	if (velocitizer_ != velocitizer && velocitizer_ != NULL) {
73	tim	1819	delete velocitizer_;
74			}
75			velocitizer_ = velocitizer;
76			}
77	tim	1775
78	tim	1721	protected:
79	tim	1819
80	tim	1847	Integrator(SimInfo* info);
81
82	tim	1819	virtual void doIntegrate() = 0;
83	tim	1847
84	tim	1819	virtual void doUpdate() {}
85	tim	1721
86	tim	1847	void saveConservedQuantity() {
87			currentSnapshot_->statData[Stats::CONSERVED_QUANTITY] = calcConservedQuantity();
88			}
89	tim	1819
90	tim	1775	SimInfo* info_;
91			ForceManager* forceMan_;
92	tim	1819	bool needPotential;
93			bool needStress;
94
95			Velocitizer* velocitizer_;
96			bool needVelocityScaling;
97			double targetScalingTemp;
98
99			DumpWriter*dumpWriter;
100			StatWriter* statWriter;
101			Thermo thermo;
102	tim	1775
103	tim	1819	double runTime;
104			double sampleTime;
105			double statusTime;
106			double thermalTime;
107			double dt;
108
109			Snapshot* currentSnapshot_; //During the integration, the address of currentSnapshot Will not change
110	tim	1847
111	tim	1819
112	tim	1775	private:
113	tim	1819
114	tim	1774	virtual double calcConservedQuantity() = 0;
115	tim	1820
116	tim	1819	virtual DumpWriter* createDumpWriter() = 0;
117	tim	1820
118	tim	1819	virtual StatWriter* createStatWriter() = 0;
119	gezelter	1490	};
120
121
122	tim	1721	}
123			#endif //INTEGRATORS_INTEGRATOR_HPP