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