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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 770 by tim, Fri Dec 2 15:38:03 2005 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 138 | 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 175 | Line 178 | namespace oopse {
178        needStress = false;
179        currStatus += statusTime;
180      }
181 +
182 +      if (needReset && currentSnapshot_->getTime() >= currReset) {    
183 +        resetIntegrator();
184 +        currReset += resetTime;
185 +      }
186    
179 –  
187    }
188  
189  
# Line 215 | 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()){
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);
231        mask.set(Stats::VRAW);
232        mask.set(Stats::VHARM);
231 –      return new StatWriter(info_->getStatFileName(), mask);
233      }
234  
235 <    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);
235 >    if (simParams->havePrintPressureTensor() && simParams->getPrintPressureTensor()){
236          mask.set(Stats::PRESSURE_TENSOR_X);
237          mask.set(Stats::PRESSURE_TENSOR_Y);
238          mask.set(Stats::PRESSURE_TENSOR_Z);
246 –        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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