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"
#include "primitives/Molecule.hpp"
#include "utils/OOPSEConstant.hpp"

namespace oopse {


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))
    
    rattle->constraintA();
    
}    

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))
  

    rattle->constraintB();

}


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

} //end namespace oopse
Revision:	1913
Committed:	Mon Jan 10 22:04:20 2005 UTC (21 years, 5 months ago) by tim
File size:	4578 byte(s)
Log Message:	create a register module to register force fields, integrators and minimizers
#	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	1837
34	tim	1820	#include "integrators/NVE.hpp"
35			#include "primitives/Molecule.hpp"
36			#include "utils/OOPSEConstant.hpp"
37	tim	1722
38			namespace oopse {
39
40	tim	1758
41	tim	1756	NVE::NVE(SimInfo* info) : VelocityVerletIntegrator(info){
42	tim	1722
43			}
44
45	tim	1756	void NVE::moveA(){
46	tim	1820	SimInfo::MoleculeIterator i;
47			Molecule::IntegrableObjectIterator j;
48	tim	1722	Molecule* mol;
49			StuntDouble* integrableObject;
50			Vector3d vel;
51			Vector3d pos;
52			Vector3d frc;
53			Vector3d Tb;
54			Vector3d ji;
55			double mass;
56
57	tim	1756	for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
58	tim	1722	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
59			integrableObject = mol->nextIntegrableObject(j)) {
60
61			vel =integrableObject->getVel();
62			pos = integrableObject->getPos();
63			frc = integrableObject->getFrc();
64			mass = integrableObject->getMass();
65
66			// velocity half step
67	tim	1820	vel += (dt2 /mass * OOPSEConstant::energyConvert) * frc;
68	tim	1722
69			// position whole step
70	tim	1774	pos += dt * vel;
71	tim	1722
72			integrableObject->setVel(vel);
73			integrableObject->setPos(pos);
74
75			if (integrableObject->isDirectional()){
76
77			// get and convert the torque to body frame
78
79			Tb = integrableObject->lab2Body(integrableObject->getTrq());
80
81			// get the angular momentum, and propagate a half step
82
83			ji = integrableObject->getJ();
84
85	tim	1820	ji += (dt2 * OOPSEConstant::energyConvert) * Tb;
86	tim	1722
87	tim	1820	rotAlgo->rotate(integrableObject, ji, dt);
88	tim	1722
89			integrableObject->setJ(ji);
90			}
91
92
93			}
94	tim	1756	} //end for(mol = info_->beginMolecule(i))
95	tim	1722
96	tim	1901	rattle->constraintA();
97	tim	1722
98			}
99
100	tim	1756	void NVE::moveB(){
101	tim	1820	SimInfo::MoleculeIterator i;
102			Molecule::IntegrableObjectIterator j;
103	tim	1722	Molecule* mol;
104			StuntDouble* integrableObject;
105			Vector3d vel;
106			Vector3d frc;
107			Vector3d Tb;
108			Vector3d ji;
109			double mass;
110
111	tim	1756	for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) {
112	tim	1722	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
113			integrableObject = mol->nextIntegrableObject(j)) {
114
115			vel =integrableObject->getVel();
116			frc = integrableObject->getFrc();
117			mass = integrableObject->getMass();
118
119			// velocity half step
120	tim	1820	vel += (dt2 /mass * OOPSEConstant::energyConvert) * frc;
121	tim	1722
122			integrableObject->setVel(vel);
123
124			if (integrableObject->isDirectional()){
125
126			// get and convert the torque to body frame
127
128			Tb = integrableObject->lab2Body(integrableObject->getTrq());
129
130			// get the angular momentum, and propagate a half step
131
132			ji = integrableObject->getJ();
133
134	tim	1820	ji += (dt2 * OOPSEConstant::energyConvert) * Tb;
135	tim	1722
136			integrableObject->setJ(ji);
137			}
138
139
140			}
141	tim	1756	} //end for(mol = info_->beginMolecule(i))
142	tim	1722
143
144	tim	1901	rattle->constraintB();
145	tim	1722
146			}
147
148	tim	1756
149	tim	1774	double NVE::calcConservedQuantity() {
150	tim	1820	return thermo.getTotalE();
151	tim	1756	}
152
153	tim	1722	} //end namespace oopse