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root/group/branches/new_design/OOPSE-2.0/src/integrators/VelocityVerletIntegrator.cpp
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Comparing branches/new_design/OOPSE-2.0/src/integrators/VelocityVerletIntegrator.cpp (file contents):
Revision 1819 by tim, Wed Dec 1 22:45:49 2004 UTC vs.
Revision 1820 by tim, Thu Dec 2 00:09:35 2004 UTC

# Line 32 | Line 32
32   */
33  
34   #include "integrators/VelocityVerletIntegrator.hpp"
35 + #include "integrators/DLM.hpp"
36  
37   namespace oopse {
38 < VelocityVerletIntegrator::VelocityVerletIntegrator(SimInfo *info) : Integrator(info) {
38 > VelocityVerletIntegrator::VelocityVerletIntegrator(SimInfo *info) : Integrator(info), rotAlgo(NULL) {
39 >    rotAlgo = new DLM();
40      dt2 = 0.5 * dt;
41   }
42  
43 < VelocityVerletIntegrator::~VelocityVerletIntegrator() { }
43 > VelocityVerletIntegrator::~VelocityVerletIntegrator() {
44 >    delete rotAlgo;
45 > }
46  
47   void VelocityVerletIntegrator::initialize(){
48  
# Line 69 | Line 73 | void VelocityVerletIntegrator::initialize(){
73      dumpWriter = createDumpWriter();
74      statWriter = createStatWriter();
75  
76 <    dumpWriter->writeFrame();
77 <    statWriter->writeStat(currentSnapshot_.statData);
78 <
75 <    
76 >    dumpWriter->writeDump();
77 >    statWriter->writeStat(currentSnapshot_->statData);
78 >  
79   }
80          
81   void VelocityVerletIntegrator::doIntegrate() {
# Line 85 | Line 88 | void VelocityVerletIntegrator::doIntegrate() {
88          preStep();
89  
90          integrateStep();
88 –
89 –        info_->incrTime(dt);
91          
92          postStep();
93  
# Line 108 | Line 109 | void VelocityVerletIntegrator::postStep() {
109   }
110  
111   void VelocityVerletIntegrator::postStep() {
112 +
113 +        //save snapshot
114 +        info_->getSnapshotManager()->advance();
115 +
116 +        //increase time
117 +        currentSnapshot_->increaseTime(dt);        
118 +
119 +        //save statistics
120 +        thermo.saveStat();
121          
112 –        
122          if (needVelocityScaling) {
123              if (currentSnapshot_->getTime() >= currThermal) {
124                  velocitizer_->velocitize(targetScalingTemp);
# Line 118 | Line 127 | void VelocityVerletIntegrator::postStep() {
127          }
128  
129          if (currentSnapshot_->getTime() >= currSample) {
130 <            dumpWriter->writeFrame(currentSnapshot_->getTime());
130 >            dumpWriter->writeDump();
131              currSample += sampleTime;
132          }
133  
134          if (currentSnapshot_->getTime() >= currStatus) {
135 <            statWriter->writeStat(currentSnapshot_.statData);
135 >            statWriter->writeStat(currentSnapshot_->statData);
136              needPotential = false;
137              needStress = false;
138              currStatus += statusTime;
139          }
140 +
141 +        
142   }
143  
144  
145   void VelocityVerletIntegrator::finalize() {
146  
147 <    dumpWriter->writeFrame();
147 >    dumpWriter->writeDump();
148  
149      delete dumpWriter;
150      delete statWriter;
# Line 153 | Line 164 | void VelocityVerletIntegrator::calcForce(bool needPote
164  
165   void VelocityVerletIntegrator::calcForce(bool needPotential,
166                                           bool needStress) {
167 <    forceMan_->calcForces(needPotential, needStress)
167 >    forceMan_->calcForces(needPotential, needStress);
168   }
169  
170 + DumpWriter* VelocityVerletIntegrator::createDumpWriter() {
171 +    return new DumpWriter(info_, info_->getDumpFileName());
172 + }
173  
174 + StatWriter* VelocityVerletIntegrator::createStatWriter() {
175 +    return new StatWriter(info_->getStatFileName());
176 + }
177 +
178 +
179   } //end namespace oopse

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