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root/OpenMD/trunk/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 770 by tim, Fri Dec 2 15:38:03 2005 UTC

# Line 141 | Line 141 | namespace oopse {
141        needPotential = true;
142        needStress = true;  
143      }
144 <  
144 >
145    }
146  
147    void VelocityVerletIntegrator::postStep() {
148 <  
148 >
149      //save snapshot
150      info_->getSnapshotManager()->advance();
151    
# Line 222 | Line 222 | namespace oopse {
222    }
223  
224    StatWriter* VelocityVerletIntegrator::createStatWriter() {
225 +
226 +    std::string statFileFormatString = simParams->getStatFileFormat();
227 +    StatsBitSet mask = parseStatFileFormat(statFileFormatString);
228 +    
229      // if solidThermInt is true, add extra information to the statfile
230      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);
231        mask.set(Stats::VRAW);
232        mask.set(Stats::VHARM);
238 –      return new StatWriter(info_->getStatFileName(), mask);
233      }
234  
235      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);
236          mask.set(Stats::PRESSURE_TENSOR_X);
237          mask.set(Stats::PRESSURE_TENSOR_Y);
238          mask.set(Stats::PRESSURE_TENSOR_Z);
254 –        return new StatWriter(info_->getStatFileName(), mask);
239      }
240      
241 <    return new StatWriter(info_->getStatFileName());
241 >     return new StatWriter(info_->getStatFileName(), mask);
242    }
243  
244    RestWriter* VelocityVerletIntegrator::createRestWriter(){

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