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root/OpenMD/trunk/src/integrators/VelocityVerletIntegrator.cpp
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Comparing trunk/src/integrators/VelocityVerletIntegrator.cpp (file contents):
Revision 541 by tim, Sun May 22 21:05:15 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

# Line 105 | Line 105 | namespace oopse {
105      
106      currSample = sampleTime + currentSnapshot_->getTime();
107      currStatus =  statusTime + currentSnapshot_->getTime();;
108 <    currThermal = thermalTime +  + currentSnapshot_->getTime();
108 >    currThermal = thermalTime + currentSnapshot_->getTime();
109 >    if (needReset) {
110 >      currReset = resetTime + currentSnapshot_->getTime();
111 >    }
112      needPotential = false;
113      needStress = false;      
114      
# Line 132 | Line 135 | namespace oopse {
135  
136  
137    void VelocityVerletIntegrator::preStep() {
138 <    double difference = currentSnapshot_->getTime() + dt - currStatus;
138 >    RealType difference = currentSnapshot_->getTime() + dt - currStatus;
139    
140      if (difference > 0 || fabs(difference) < oopse::epsilon) {
141        needPotential = true;
142        needStress = true;  
143      }
141 –  
144    }
145  
146    void VelocityVerletIntegrator::postStep() {
147 <  
147 >
148      //save snapshot
149      info_->getSnapshotManager()->advance();
150    
# Line 175 | Line 177 | namespace oopse {
177        needStress = false;
178        currStatus += statusTime;
179      }
180 +
181 +      if (needReset && currentSnapshot_->getTime() >= currReset) {    
182 +        resetIntegrator();
183 +        currReset += resetTime;
184 +      }
185    
179 –  
186    }
187  
188  
# Line 215 | Line 221 | namespace oopse {
221    }
222  
223    StatWriter* VelocityVerletIntegrator::createStatWriter() {
224 +
225 +    std::string statFileFormatString = simParams->getStatFileFormat();
226 +    StatsBitSet mask = parseStatFileFormat(statFileFormatString);
227 +    
228      // if solidThermInt is true, add extra information to the statfile
229      if (simParams->getUseSolidThermInt()){
220 –      StatsBitSet mask;
221 –      mask.set(Stats::TIME);
222 –      mask.set(Stats::TOTAL_ENERGY);
223 –      mask.set(Stats::POTENTIAL_ENERGY);
224 –      mask.set(Stats::KINETIC_ENERGY);
225 –      mask.set(Stats::TEMPERATURE);
226 –      mask.set(Stats::PRESSURE);
227 –      mask.set(Stats::VOLUME);
228 –      mask.set(Stats::CONSERVED_QUANTITY);
230        mask.set(Stats::VRAW);
231        mask.set(Stats::VHARM);
231 –      return new StatWriter(info_->getStatFileName(), mask);
232      }
233  
234 <    if (simParams->havePrintPresureTensor() && simParams->getPrintPressureTensor()){
235 <        mask.set(Stats::TIME);
236 <        mask.set(Stats::TOTAL_ENERGY);
237 <        mask.set(Stats::POTENTIAL_ENERGY);
238 <        mask.set(Stats::KINETIC_ENERGY);
239 <        mask.set(Stats::TEMPERATURE);
240 <        mask.set(Stats::PRESSURE);
241 <        mask.set(Stats::VOLUME);
242 <        mask.set(Stats::CONSERVED_QUANTITY);
234 >    if (simParams->havePrintPressureTensor() && simParams->getPrintPressureTensor()){
235          mask.set(Stats::PRESSURE_TENSOR_X);
236          mask.set(Stats::PRESSURE_TENSOR_Y);
237          mask.set(Stats::PRESSURE_TENSOR_Z);
246 –        return new StatWriter(info_->getStatFileName(), mask);
238      }
239      
240 <    return new StatWriter(info_->getStatFileName());
240 >     return new StatWriter(info_->getStatFileName(), mask);
241    }
242  
243    RestWriter* VelocityVerletIntegrator::createRestWriter(){

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