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root/OpenMD/branches/development/src/integrators/VelocityVerletIntegrator.cpp
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Comparing trunk/src/integrators/VelocityVerletIntegrator.cpp (file contents):
Revision 546 by tim, Sun May 29 00:06:14 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

# Line 135 | 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      }
144 –  
144    }
145  
146    void VelocityVerletIntegrator::postStep() {
147 <  
147 >
148      //save snapshot
149      info_->getSnapshotManager()->advance();
150    
# Line 222 | 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()){
227 –      StatsBitSet mask;
228 –      mask.set(Stats::TIME);
229 –      mask.set(Stats::TOTAL_ENERGY);
230 –      mask.set(Stats::POTENTIAL_ENERGY);
231 –      mask.set(Stats::KINETIC_ENERGY);
232 –      mask.set(Stats::TEMPERATURE);
233 –      mask.set(Stats::PRESSURE);
234 –      mask.set(Stats::VOLUME);
235 –      mask.set(Stats::CONSERVED_QUANTITY);
230        mask.set(Stats::VRAW);
231        mask.set(Stats::VHARM);
238 –      return new StatWriter(info_->getStatFileName(), mask);
232      }
233  
234      if (simParams->havePrintPressureTensor() && simParams->getPrintPressureTensor()){
242 –       StatsBitSet mask;
243 –        mask.set(Stats::TIME);
244 –        mask.set(Stats::TOTAL_ENERGY);
245 –        mask.set(Stats::POTENTIAL_ENERGY);
246 –        mask.set(Stats::KINETIC_ENERGY);
247 –        mask.set(Stats::TEMPERATURE);
248 –        mask.set(Stats::PRESSURE);
249 –        mask.set(Stats::VOLUME);
250 –        mask.set(Stats::CONSERVED_QUANTITY);
235          mask.set(Stats::PRESSURE_TENSOR_X);
236          mask.set(Stats::PRESSURE_TENSOR_Y);
237          mask.set(Stats::PRESSURE_TENSOR_Z);
254 –        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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