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/NVE.hpp"
namespace oopse {

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

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

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

}

void NVE::moveA(){
    typename SimInfo::MoleculeIterator i;
    std::vector<StuntDouble*>::iterator 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 += (halfStep /mass * UnitConstant::eConvert) * frc;

                // position whole step
                pos += fullStep * 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 += (halfStep  * UnitConstant::eConvert) * Tb;

                    this->rotationPropagation( integrableObject, ji );

                    integrableObject->setJ(ji);
                }

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

void NVE::moveB(){
    typename SimInfo::MoleculeIterator i;
    std::vector<StuntDouble*>::iterator 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 += (halfStep /mass * UnitConstant::eConvert) * 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 += (halfStep  * UnitConstant::eConvert) * Tb;

                    integrableObject->setJ(ji);
                }

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

    //constraintAlgorithm->doConstrainB();

}


void NVE::calcConservedQuantity() {

}

} //end namespace oopse
Revision:	1758
Committed:	Fri Nov 19 17:56:32 2004 UTC (19 years, 7 months ago) by tim
File size:	4719 byte(s)
Log Message:	DUFF is almost done except error checking
#	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
34			#include "integrators/NVE.hpp"
35			namespace oopse {
36
37	tim	1758	Integrator* createNVE(SimInfo* info) {
38			return new NVE(info);
39			}
40
41	tim	1722	//register the creator to IntegratorFactory
42	tim	1758	IntegratorFactory::getInstance()->registerIntegrator("NVE", createNVE);
43	tim	1722
44	tim	1756	NVE::NVE(SimInfo* info) : VelocityVerletIntegrator(info){
45	tim	1722
46			}
47
48	tim	1756	void NVE::moveA(){
49	tim	1726	typename SimInfo::MoleculeIterator i;
50	tim	1722	std::vector<StuntDouble*>::iterator j;
51			Molecule* mol;
52			StuntDouble* integrableObject;
53			Vector3d vel;
54			Vector3d pos;
55			Vector3d frc;
56			Vector3d Tb;
57			Vector3d ji;
58			double mass;
59
60	tim	1756	for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
61	tim	1722	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
62			integrableObject = mol->nextIntegrableObject(j)) {
63
64			vel =integrableObject->getVel();
65			pos = integrableObject->getPos();
66			frc = integrableObject->getFrc();
67			mass = integrableObject->getMass();
68
69			// velocity half step
70			vel += (halfStep /mass * UnitConstant::eConvert) * frc;
71
72			// position whole step
73			pos += fullStep * vel;
74
75			integrableObject->setVel(vel);
76			integrableObject->setPos(pos);
77
78			if (integrableObject->isDirectional()){
79
80			// get and convert the torque to body frame
81
82			Tb = integrableObject->lab2Body(integrableObject->getTrq());
83
84			// get the angular momentum, and propagate a half step
85
86			ji = integrableObject->getJ();
87
88			ji += (halfStep * UnitConstant::eConvert) * Tb;
89
90			this->rotationPropagation( integrableObject, ji );
91
92			integrableObject->setJ(ji);
93			}
94
95
96			}
97	tim	1756	} //end for(mol = info_->beginMolecule(i))
98	tim	1722
99	tim	1758	//constraintAlgorithm->doConstrainA();
100	tim	1722
101			}
102
103	tim	1756	void NVE::moveB(){
104	tim	1726	typename SimInfo::MoleculeIterator i;
105	tim	1722	std::vector<StuntDouble*>::iterator j;
106			Molecule* mol;
107			StuntDouble* integrableObject;
108			Vector3d vel;
109			Vector3d frc;
110			Vector3d Tb;
111			Vector3d ji;
112			double mass;
113
114	tim	1756	for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
115	tim	1722	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
116			integrableObject = mol->nextIntegrableObject(j)) {
117
118			vel =integrableObject->getVel();
119			frc = integrableObject->getFrc();
120			mass = integrableObject->getMass();
121
122			// velocity half step
123			vel += (halfStep /mass * UnitConstant::eConvert) * frc;
124
125			integrableObject->setVel(vel);
126
127			if (integrableObject->isDirectional()){
128
129			// get and convert the torque to body frame
130
131			Tb = integrableObject->lab2Body(integrableObject->getTrq());
132
133			// get the angular momentum, and propagate a half step
134
135			ji = integrableObject->getJ();
136
137			ji += (halfStep * UnitConstant::eConvert) * Tb;
138
139			integrableObject->setJ(ji);
140			}
141
142
143			}
144	tim	1756	} //end for(mol = info_->beginMolecule(i))
145	tim	1722
146
147	tim	1758	//constraintAlgorithm->doConstrainB();
148	tim	1722
149			}
150
151	tim	1756
152			void NVE::calcConservedQuantity() {
153
154			}
155
156	tim	1722	} //end namespace oopse