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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 1291 by gezelter, Thu Sep 11 19:40:59 2008 UTC vs.
Revision 1338 by skuang, Thu Apr 23 18:22:30 2009 UTC

# Line 105 | Line 105 | namespace oopse {
105      statWriter->writeStat(currentSnapshot_->statData);
106      
107      currSample = sampleTime + currentSnapshot_->getTime();
108 <    currStatus =  statusTime + currentSnapshot_->getTime();;
108 >    currStatus =  statusTime + currentSnapshot_->getTime();
109      currThermal = thermalTime + currentSnapshot_->getTime();
110      if (needReset) {
111        currReset = resetTime + currentSnapshot_->getTime();
112      }
113 +    if (simParams->getUseRNEMD()){
114 +      currRNEMD = RNEMD_swapTime + currentSnapshot_->getTime();
115 +    }
116      needPotential = false;
117      needStress = false;      
118      
# Line 158 | Line 161 | namespace oopse {
161          currThermal += thermalTime;
162        }
163      }
164 <
164 >    if (useRNEMD) {
165 >      if (currentSnapshot_->getTime() >= currRNEMD) {
166 >        rnemd_->doSwap();
167 >        currRNEMD += RNEMD_swapTime;
168 >      }
169 >    }
170 >    
171      if (currentSnapshot_->getTime() >= currSample) {
172        dumpWriter->writeDumpAndEor();
173 <
173 >      
174        if (simParams->getUseSolidThermInt())
175          restWriter->writeZAngFile();
176 <    
176 >      
177        currSample += sampleTime;
178      }
179 <
179 >    
180      if (currentSnapshot_->getTime() >= currStatus) {
181        //save statistics, before writeStat,  we must save statistics
182        thermo.saveStat();
183        saveConservedQuantity();
184        statWriter->writeStat(currentSnapshot_->statData);
185 <    
185 >      if (simParams->getUseRNEMD())
186 >        rnemd_->getStatus();
187 >      
188        needPotential = false;
189        needStress = false;
190        currStatus += statusTime;
191      }
192 <
193 <      if (needReset && currentSnapshot_->getTime() >= currReset) {    
194 <        resetIntegrator();
195 <        currReset += resetTime;
196 <      }
186 <  
192 >    
193 >    if (needReset && currentSnapshot_->getTime() >= currReset) {    
194 >      resetIntegrator();
195 >      currReset += resetTime;
196 >    }        
197    }
198  
199  
# Line 250 | Line 260 | namespace oopse {
260        mask.set(Stats::BOX_DIPOLE_Y);
261        mask.set(Stats::BOX_DIPOLE_Z);
262      }
263 <    
263 >  
264      if (simParams->haveTaggedAtomPair() && simParams->havePrintTaggedPairDistance()) {
265        if (simParams->getPrintTaggedPairDistance()) {
266          mask.set(Stats::TAGGED_PAIR_DISTANCE);
267        }
268      }
269 +
270 +    if (simParams->getUseRNEMD()) {
271 +      mask.set(Stats::RNEMD_SWAP_TOTAL);
272 +    }
273        
274  
275       return new StatWriter(info_->getStatFileName(), mask);

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