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 (19 years, 8 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
#	Content
1	/*
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
34	#ifndef INTEGRATORS_INTEGRATOR_HPP
35	#define INTEGRATORS_INTEGRATOR_HPP
36
37	#include "brains/ForceManager.hpp"
38	#include "io/DumpWriter.hpp"
39	#include "io/StatWriter.hpp"
40	#include "integrators/Velocitizer.hpp"
41
42	namespace oopse {
43
44
45	/**
46	* @class Integrator Integrator.hpp "integrators/Integrator.hpp"
47	* @brief Base class of Integrator
48	* @todo document
49	*/
50	class Integrator {
51	public:
52
53	virtual ~Integrator();
54
55	//avoid public virtual function
56	void integrate() {
57	doIntegrate();
58	}
59
60	void update() {
61	doUpdate();
62	}
63
64	void setForceManager(ForceManager* forceMan) {
65	if (forceMan_ != forceMan && forceMan_ != NULL) {
66	delete forceMan_;
67	}
68	forceMan_ = forceMan;
69	}
70
71	void setVelocitizer(Velocitizer* velocitizer) {
72	if (velocitizer_ != velocitizer && velocitizer_ != NULL) {
73	delete velocitizer_;
74	}
75	velocitizer_ = velocitizer;
76	}
77
78	protected:
79
80	Integrator(SimInfo* info);
81
82	virtual void doIntegrate() = 0;
83
84	virtual void doUpdate() {}
85
86	void saveConservedQuantity() {
87	currentSnapshot_->statData[Stats::CONSERVED_QUANTITY] = calcConservedQuantity();
88	}
89
90	SimInfo* info_;
91	ForceManager* forceMan_;
92	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
103	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
111
112	private:
113
114	virtual double calcConservedQuantity() = 0;
115
116	virtual DumpWriter* createDumpWriter() = 0;
117
118	virtual StatWriter* createStatWriter() = 0;
119	};
120
121
122	}
123	#endif //INTEGRATORS_INTEGRATOR_HPP