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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 1029 by chrisfen, Thu Aug 31 22:34:49 2006 UTC vs.
Revision 1329 by gezelter, Sat Mar 14 01:23:53 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 >      
186        needPotential = false;
187        needStress = false;
188        currStatus += statusTime;
189      }
190 <
191 <      if (needReset && currentSnapshot_->getTime() >= currReset) {    
192 <        resetIntegrator();
193 <        currReset += resetTime;
194 <      }
186 <  
190 >    
191 >    if (needReset && currentSnapshot_->getTime() >= currReset) {    
192 >      resetIntegrator();
193 >      currReset += resetTime;
194 >    }        
195    }
196  
197  
# Line 234 | Line 242 | namespace oopse {
242  
243      if (simParams->havePrintPressureTensor() &&
244          simParams->getPrintPressureTensor()){
245 <        mask.set(Stats::PRESSURE_TENSOR_X);
246 <        mask.set(Stats::PRESSURE_TENSOR_Y);
247 <        mask.set(Stats::PRESSURE_TENSOR_Z);
245 >      mask.set(Stats::PRESSURE_TENSOR_XX);
246 >      mask.set(Stats::PRESSURE_TENSOR_XY);
247 >      mask.set(Stats::PRESSURE_TENSOR_XZ);
248 >      mask.set(Stats::PRESSURE_TENSOR_YX);
249 >      mask.set(Stats::PRESSURE_TENSOR_YY);
250 >      mask.set(Stats::PRESSURE_TENSOR_YZ);
251 >      mask.set(Stats::PRESSURE_TENSOR_ZX);
252 >      mask.set(Stats::PRESSURE_TENSOR_ZY);
253 >      mask.set(Stats::PRESSURE_TENSOR_ZZ);
254      }
255      
256      if (simParams->getAccumulateBoxDipole()) {
# Line 244 | Line 258 | namespace oopse {
258        mask.set(Stats::BOX_DIPOLE_Y);
259        mask.set(Stats::BOX_DIPOLE_Z);
260      }
261 +  
262 +    if (simParams->haveTaggedAtomPair() && simParams->havePrintTaggedPairDistance()) {
263 +      if (simParams->getPrintTaggedPairDistance()) {
264 +        mask.set(Stats::TAGGED_PAIR_DISTANCE);
265 +      }
266 +    }
267  
268 +    if (simParams->getUseRNEMD()) {
269 +      mask.set(Stats::RNEMD_SWAP_TOTAL);
270 +    }
271 +      
272 +
273       return new StatWriter(info_->getStatFileName(), mask);
274    }
275  

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