src/integrators/NVE.cpp

/*
 * 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 NVE.cpp
  * @author tlin
  * @date 11/08/2004
  * @time 15:13am
  * @version 1.0
  */
  
#include "integrators/IntegratorFactory.hpp"
#include "integrators/NVE.hpp"
#include "primitives/Molecule.hpp"
#include "utils/OOPSEConstant.hpp"

namespace oopse {

Integrator* createNVE(SimInfo* info) {
    return new NVE(info);
}

//register the creator to IntegratorFactory
bool registerNVEStatus = IntegratorFactory::getInstance()->registerIntegrator("NVE", createNVE);

NVE::NVE(SimInfo* info) : VelocityVerletIntegrator(info){

}

void NVE::moveA(){
    SimInfo::MoleculeIterator i;
    Molecule::IntegrableObjectIterator  j;
    Molecule* mol;
    StuntDouble* integrableObject;
    Vector3d vel;
    Vector3d pos;
    Vector3d frc;
    Vector3d Tb;
    Vector3d ji;
    double mass;
    
    for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
        for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
               integrableObject = mol->nextIntegrableObject(j)) {

                vel =integrableObject->getVel();
                pos = integrableObject->getPos();
                frc = integrableObject->getFrc();
                mass = integrableObject->getMass();
                
                // velocity half step
                vel += (dt2 /mass * OOPSEConstant::energyConvert) * frc;

                // position whole step
                pos += dt * vel;

                integrableObject->setVel(vel);
                integrableObject->setPos(pos);

                if (integrableObject->isDirectional()){

                    // get and convert the torque to body frame

                    Tb = integrableObject->lab2Body(integrableObject->getTrq());

                    // get the angular momentum, and propagate a half step

                    ji = integrableObject->getJ();

                    ji += (dt2  * OOPSEConstant::energyConvert) * Tb;

                    rotAlgo->rotate(integrableObject, ji, dt);

                    integrableObject->setJ(ji);
                }

            
        }
    } //end for(mol = info_->beginMolecule(i))
    
    //constraintAlgorithm->doConstrainA();
    
}    

void NVE::moveB(){
    SimInfo::MoleculeIterator i;
    Molecule::IntegrableObjectIterator  j;
    Molecule* mol;
    StuntDouble* integrableObject;
    Vector3d vel;
    Vector3d frc;
    Vector3d Tb;
    Vector3d ji;
    double mass;
    
    for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
        for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
               integrableObject = mol->nextIntegrableObject(j)) {

                vel =integrableObject->getVel();
                frc = integrableObject->getFrc();
                mass = integrableObject->getMass();
                
                // velocity half step
                vel += (dt2 /mass * OOPSEConstant::energyConvert) * frc;
                
                integrableObject->setVel(vel);

                if (integrableObject->isDirectional()){

                    // get and convert the torque to body frame

                    Tb = integrableObject->lab2Body(integrableObject->getTrq());

                    // get the angular momentum, and propagate a half step

                    ji = integrableObject->getJ();

                    ji += (dt2  * OOPSEConstant::energyConvert) * Tb;

                    integrableObject->setJ(ji);
                }

            
        }
    } //end for(mol = info_->beginMolecule(i))
  

    //constraintAlgorithm->doConstrainB();

}


double NVE::calcConservedQuantity() {
    return thermo.getTotalE();
}

} //end namespace oopse
Revision:	1820
Committed:	Thu Dec 2 00:09:35 2004 UTC (19 years, 7 months ago) by tim
File size:	4866 byte(s)
Log Message:	NVE get built
#	User	Rev	Content
1	tim	1722	/*
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 NVE.cpp
28			* @author tlin
29			* @date 11/08/2004
30			* @time 15:13am
31			* @version 1.0
32			*/
33	tim	1820
34			#include "integrators/IntegratorFactory.hpp"
35			#include "integrators/NVE.hpp"
36			#include "primitives/Molecule.hpp"
37			#include "utils/OOPSEConstant.hpp"
38	tim	1722
39			namespace oopse {
40
41	tim	1758	Integrator* createNVE(SimInfo* info) {
42			return new NVE(info);
43			}
44
45	tim	1722	//register the creator to IntegratorFactory
46	tim	1820	bool registerNVEStatus = IntegratorFactory::getInstance()->registerIntegrator("NVE", createNVE);
47	tim	1722
48	tim	1756	NVE::NVE(SimInfo* info) : VelocityVerletIntegrator(info){
49	tim	1722
50			}
51
52	tim	1756	void NVE::moveA(){
53	tim	1820	SimInfo::MoleculeIterator i;
54			Molecule::IntegrableObjectIterator j;
55	tim	1722	Molecule* mol;
56			StuntDouble* integrableObject;
57			Vector3d vel;
58			Vector3d pos;
59			Vector3d frc;
60			Vector3d Tb;
61			Vector3d ji;
62			double mass;
63
64	tim	1756	for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
65	tim	1722	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
66			integrableObject = mol->nextIntegrableObject(j)) {
67
68			vel =integrableObject->getVel();
69			pos = integrableObject->getPos();
70			frc = integrableObject->getFrc();
71			mass = integrableObject->getMass();
72
73			// velocity half step
74	tim	1820	vel += (dt2 /mass * OOPSEConstant::energyConvert) * frc;
75	tim	1722
76			// position whole step
77	tim	1774	pos += dt * vel;
78	tim	1722
79			integrableObject->setVel(vel);
80			integrableObject->setPos(pos);
81
82			if (integrableObject->isDirectional()){
83
84			// get and convert the torque to body frame
85
86			Tb = integrableObject->lab2Body(integrableObject->getTrq());
87
88			// get the angular momentum, and propagate a half step
89
90			ji = integrableObject->getJ();
91
92	tim	1820	ji += (dt2 * OOPSEConstant::energyConvert) * Tb;
93	tim	1722
94	tim	1820	rotAlgo->rotate(integrableObject, ji, dt);
95	tim	1722
96			integrableObject->setJ(ji);
97			}
98
99
100			}
101	tim	1756	} //end for(mol = info_->beginMolecule(i))
102	tim	1722
103	tim	1758	//constraintAlgorithm->doConstrainA();
104	tim	1722
105			}
106
107	tim	1756	void NVE::moveB(){
108	tim	1820	SimInfo::MoleculeIterator i;
109			Molecule::IntegrableObjectIterator j;
110	tim	1722	Molecule* mol;
111			StuntDouble* integrableObject;
112			Vector3d vel;
113			Vector3d frc;
114			Vector3d Tb;
115			Vector3d ji;
116			double mass;
117
118	tim	1756	for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
119	tim	1722	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
120			integrableObject = mol->nextIntegrableObject(j)) {
121
122			vel =integrableObject->getVel();
123			frc = integrableObject->getFrc();
124			mass = integrableObject->getMass();
125
126			// velocity half step
127	tim	1820	vel += (dt2 /mass * OOPSEConstant::energyConvert) * frc;
128	tim	1722
129			integrableObject->setVel(vel);
130
131			if (integrableObject->isDirectional()){
132
133			// get and convert the torque to body frame
134
135			Tb = integrableObject->lab2Body(integrableObject->getTrq());
136
137			// get the angular momentum, and propagate a half step
138
139			ji = integrableObject->getJ();
140
141	tim	1820	ji += (dt2 * OOPSEConstant::energyConvert) * Tb;
142	tim	1722
143			integrableObject->setJ(ji);
144			}
145
146
147			}
148	tim	1756	} //end for(mol = info_->beginMolecule(i))
149	tim	1722
150
151	tim	1758	//constraintAlgorithm->doConstrainB();
152	tim	1722
153			}
154
155	tim	1756
156	tim	1774	double NVE::calcConservedQuantity() {
157	tim	1820	return thermo.getTotalE();
158	tim	1756	}
159
160	tim	1722	} //end namespace oopse