src/integrators/VelocityVerletIntegrator.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 VelocityVerletIntegrator.cpp
 * @author tlin
 * @date 11/09/2004
 * @time 16:16am
 * @version 1.0
 */

#include "integrators/VelocityVerletIntegrator.hpp"

namespace oopse {
VelocityVerletIntegrator::VelocityVerletIntegrator(SimInfo *info) : Integrator(info) { 
    dt2 = 0.5 * dt;
}

VelocityVerletIntegrator::~VelocityVerletIntegrator() { }

void VelocityVerletIntegrator::initialize(){

    currSample = 0.0;
    currStatus = 0.0;
    currThermal = 0.0;
    needPotential = false;
    needStress = false;       

    // remove center of mass drift velocity (in case we passed in a configuration
    // that was drifting
    velocitizer_->removeComDrift();

    // initialize the forces before the first step
    calcForce(true, true);

    //execute constraint algorithm to make sure at the very beginning the system is constrained  
    //if (nConstrained) {
    //    constrainA();
    //    calcForce(true, true);
    //    constrainB();
    //}

    if (needVelocityScaling) {
        velocitizer_->velocitize(targetScalingTemp);
    }
    
    dumpWriter = createDumpWriter();
    statWriter = createStatWriter();

    dumpWriter->writeFrame();
    statWriter->writeStat(currentSnapshot_.statData);

    
}
        
void VelocityVerletIntegrator::doIntegrate() {


    initialize();

    while (currentSnapshot_->getTime() < runTime) {
        
        preStep();

        integrateStep();

        info_->incrTime(dt);
        
        postStep();

    }

    finalize();
    
}


void VelocityVerletIntegrator::preStep() {
        double difference = currentSnapshot_->getTime() + dt - currStatus;

        if (difference > 0 || fabs(difference) < oopse::epsilon) {
            needPotential = true;
            needStress = true;   
        }

}

void VelocityVerletIntegrator::postStep() {
        
        
        if (needVelocityScaling) {
            if (currentSnapshot_->getTime() >= currThermal) {
                velocitizer_->velocitize(targetScalingTemp);
                currThermal += thermalTime;
            }
        }

        if (currentSnapshot_->getTime() >= currSample) {
            dumpWriter->writeFrame(currentSnapshot_->getTime());
            currSample += sampleTime;
        }

        if (currentSnapshot_->getTime() >= currStatus) {
            statWriter->writeStat(currentSnapshot_.statData);
            needPotential = false;
            needStress = false;
            currStatus += statusTime;
        }
}


void VelocityVerletIntegrator::finalize() {

    dumpWriter->writeFrame();

    delete dumpWriter;
    delete statWriter;

    dumpWriter = NULL;
    statWriter = NULL;
    
}

void VelocityVerletIntegrator::integrateStep() { 

    moveA();
    calcForce(needPotential, needStress);
    moveB();
}


void VelocityVerletIntegrator::calcForce(bool needPotential,
                                         bool needStress) { 
    forceMan_->calcForces(needPotential, needStress)
}


} //end namespace oopse
Revision:	1819
Committed:	Wed Dec 1 22:45:49 2004 UTC (19 years, 7 months ago) by tim
File size:	4119 byte(s)
Log Message:	rename DumpWrite to DumpWriter
#	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	tim	1725	/**
27			* @file VelocityVerletIntegrator.cpp
28			* @author tlin
29			* @date 11/09/2004
30			* @time 16:16am
31			* @version 1.0
32			*/
33
34	tim	1722	#include "integrators/VelocityVerletIntegrator.hpp"
35
36			namespace oopse {
37	tim	1819	VelocityVerletIntegrator::VelocityVerletIntegrator(SimInfo *info) : Integrator(info) {
38			dt2 = 0.5 * dt;
39			}
40	tim	1722
41	tim	1725	VelocityVerletIntegrator::~VelocityVerletIntegrator() { }
42	tim	1722
43	tim	1819	void VelocityVerletIntegrator::initialize(){
44	tim	1722
45	tim	1819	currSample = 0.0;
46			currStatus = 0.0;
47			currThermal = 0.0;
48			needPotential = false;
49			needStress = false;
50	tim	1722
51	tim	1725	// remove center of mass drift velocity (in case we passed in a configuration
52			// that was drifting
53	tim	1819	velocitizer_->removeComDrift();
54	tim	1722
55	tim	1725	// initialize the forces before the first step
56	tim	1819	calcForce(true, true);
57	tim	1722
58	tim	1725	//execute constraint algorithm to make sure at the very beginning the system is constrained
59	tim	1819	//if (nConstrained) {
60			// constrainA();
61			// calcForce(true, true);
62			// constrainB();
63			//}
64	tim	1725
65	tim	1819	if (needVelocityScaling) {
66			velocitizer_->velocitize(targetScalingTemp);
67	tim	1725	}
68	tim	1819
69			dumpWriter = createDumpWriter();
70			statWriter = createStatWriter();
71	tim	1725
72	tim	1819	dumpWriter->writeFrame();
73			statWriter->writeStat(currentSnapshot_.statData);
74	tim	1725
75	tim	1756
76	tim	1819	}
77
78			void VelocityVerletIntegrator::doIntegrate() {
79	tim	1725
80
81	tim	1819	initialize();
82	tim	1725
83	tim	1819	while (currentSnapshot_->getTime() < runTime) {
84
85			preStep();
86	tim	1725
87	tim	1819	integrateStep();
88	tim	1725
89	tim	1819	info_->incrTime(dt);
90
91			postStep();
92
93			}
94
95			finalize();
96
97			}
98
99
100			void VelocityVerletIntegrator::preStep() {
101			double difference = currentSnapshot_->getTime() + dt - currStatus;
102
103			if (difference > 0 \|\| fabs(difference) < oopse::epsilon) {
104			needPotential = true;
105			needStress = true;
106	tim	1725	}
107
108	tim	1819	}
109
110			void VelocityVerletIntegrator::postStep() {
111	tim	1756
112
113	tim	1819	if (needVelocityScaling) {
114			if (currentSnapshot_->getTime() >= currThermal) {
115			velocitizer_->velocitize(targetScalingTemp);
116	tim	1725	currThermal += thermalTime;
117			}
118			}
119
120	tim	1819	if (currentSnapshot_->getTime() >= currSample) {
121			dumpWriter->writeFrame(currentSnapshot_->getTime());
122	tim	1725	currSample += sampleTime;
123			}
124
125	tim	1819	if (currentSnapshot_->getTime() >= currStatus) {
126			statWriter->writeStat(currentSnapshot_.statData);
127			needPotential = false;
128			needStress = false;
129	tim	1725	currStatus += statusTime;
130			}
131	tim	1819	}
132	tim	1725
133
134	tim	1819	void VelocityVerletIntegrator::finalize() {
135	tim	1725
136	tim	1819	dumpWriter->writeFrame();
137	tim	1725
138	tim	1819	delete dumpWriter;
139			delete statWriter;
140	tim	1725
141	tim	1819	dumpWriter = NULL;
142			statWriter = NULL;
143
144	tim	1722	}
145
146	tim	1774	void VelocityVerletIntegrator::integrateStep() {
147	tim	1725
148	tim	1774	moveA();
149	tim	1819	calcForce(needPotential, needStress);
150	tim	1774	moveB();
151			}
152	tim	1725
153	tim	1774
154	tim	1819	void VelocityVerletIntegrator::calcForce(bool needPotential,
155			bool needStress) {
156			forceMan_->calcForces(needPotential, needStress)
157	tim	1722	}
158
159
160	tim	1725	} //end namespace oopse