src/integrators/VelocityVerletIntegrator.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 VelocityVerletIntegrator.hpp
  * @author tlin
  * @date 11/08/2004
  * @time 13:25am
  * @version 1.0
  */

#ifndef INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
#define INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP

namespace oopse {

/**
 * @class VelocityVerletIntegrator VelocityVerletIntegrator.hpp "integrators/VelocityVerletIntegrator.hpp"
 * @brief  Velocity-Verlet Family Integrator
 * Template pattern is used in VelocityVerletIntegrator class. 
 */
class VelocityVerletIntegrator : Integrator {
    public:
        virtual ~VelocityVerletIntegrator();
        
        virtual void integrate();
        
    protected:

        VelocityVerletIntegrator(SimInfo* info);

        virtual void integrateStep();
        
        virtual void moveA() = 0;
        
        virtual void moveB() = 0;

        virtual void thermalize();
        
        virtual void calcForce(bool needPotential, bool needStress);

    private:
        
        void velocitize();

};

} //end namespace oopse
#endif //INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
Revision:	1725
Committed:	Wed Nov 10 22:01:06 2004 UTC (19 years, 8 months ago) by tim
File size:	2200 byte(s)
Log Message:	another painful day (1) SimCreator, SimInfo, mpiSimulation (2) DumpReader, DumpWriter (InitializeFrom File will be removed) (3) ForceField (at least LJ) and BondType, BendType, TorsionType (4)Integrator (5)oopse.cpp (6)visitors & Dump2XYZ (7)SimpleBuilder (8)Constraint & ZConstraint
#	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 VelocityVerletIntegrator.hpp
28	* @author tlin
29	* @date 11/08/2004
30	* @time 13:25am
31	* @version 1.0
32	*/
33
34	#ifndef INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
35	#define INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
36
37	namespace oopse {
38
39	/**
40	* @class VelocityVerletIntegrator VelocityVerletIntegrator.hpp "integrators/VelocityVerletIntegrator.hpp"
41	* @brief Velocity-Verlet Family Integrator
42	* Template pattern is used in VelocityVerletIntegrator class.
43	*/
44	class VelocityVerletIntegrator : Integrator {
45	public:
46	virtual ~VelocityVerletIntegrator();
47
48	virtual void integrate();
49
50	protected:
51
52	VelocityVerletIntegrator(SimInfo* info);
53
54	virtual void integrateStep();
55
56	virtual void moveA() = 0;
57
58	virtual void moveB() = 0;
59
60	virtual void thermalize();
61
62	virtual void calcForce(bool needPotential, bool needStress);
63
64	private:
65
66	void velocitize();
67
68	};
69
70	} //end namespace oopse
71	#endif //INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP