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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 1126 by gezelter, Fri Apr 6 21:53:43 2007 UTC vs.
Revision 1341 by skuang, Fri May 8 19:47:05 2009 UTC

# Line 102 | Line 102 | namespace oopse {
102      //save statistics, before writeStat,  we must save statistics
103      thermo.saveStat();
104      saveConservedQuantity();
105 +    if (simParams->getUseRNEMD())
106 +      rnemd_->getStatus();
107 +
108      statWriter->writeStat(currentSnapshot_->statData);
109      
110      currSample = sampleTime + currentSnapshot_->getTime();
111 <    currStatus =  statusTime + currentSnapshot_->getTime();;
111 >    currStatus =  statusTime + currentSnapshot_->getTime();
112      currThermal = thermalTime + currentSnapshot_->getTime();
113      if (needReset) {
114        currReset = resetTime + currentSnapshot_->getTime();
115      }
116 +    if (simParams->getUseRNEMD()){
117 +      currRNEMD = RNEMD_swapTime + currentSnapshot_->getTime();
118 +    }
119      needPotential = false;
120      needStress = false;      
121      
# Line 158 | Line 164 | namespace oopse {
164          currThermal += thermalTime;
165        }
166      }
167 <
167 >    if (useRNEMD) {
168 >      if (currentSnapshot_->getTime() >= currRNEMD) {
169 >        rnemd_->doSwap();
170 >        currRNEMD += RNEMD_swapTime;
171 >      }
172 >    }
173 >    
174      if (currentSnapshot_->getTime() >= currSample) {
175        dumpWriter->writeDumpAndEor();
176 <
176 >      
177        if (simParams->getUseSolidThermInt())
178          restWriter->writeZAngFile();
179 <    
179 >      
180        currSample += sampleTime;
181      }
182 <
182 >    
183      if (currentSnapshot_->getTime() >= currStatus) {
184        //save statistics, before writeStat,  we must save statistics
185        thermo.saveStat();
186        saveConservedQuantity();
187 +
188 +      if (simParams->getUseRNEMD())
189 +        rnemd_->getStatus();
190 +
191        statWriter->writeStat(currentSnapshot_->statData);
192 <    
192 >      
193        needPotential = false;
194        needStress = false;
195        currStatus += statusTime;
196      }
197 <
198 <      if (needReset && currentSnapshot_->getTime() >= currReset) {    
199 <        resetIntegrator();
200 <        currReset += resetTime;
201 <      }
186 <  
197 >    
198 >    if (needReset && currentSnapshot_->getTime() >= currReset) {    
199 >      resetIntegrator();
200 >      currReset += resetTime;
201 >    }        
202    }
203  
204  
# Line 234 | Line 249 | namespace oopse {
249  
250      if (simParams->havePrintPressureTensor() &&
251          simParams->getPrintPressureTensor()){
252 <        mask.set(Stats::PRESSURE_TENSOR_XX);
253 <        mask.set(Stats::PRESSURE_TENSOR_XY);
254 <        mask.set(Stats::PRESSURE_TENSOR_XZ);
255 <        mask.set(Stats::PRESSURE_TENSOR_YX);
256 <        mask.set(Stats::PRESSURE_TENSOR_YY);
257 <        mask.set(Stats::PRESSURE_TENSOR_YZ);
258 <        mask.set(Stats::PRESSURE_TENSOR_ZX);
259 <        mask.set(Stats::PRESSURE_TENSOR_ZY);
260 <        mask.set(Stats::PRESSURE_TENSOR_ZZ);
252 >      mask.set(Stats::PRESSURE_TENSOR_XX);
253 >      mask.set(Stats::PRESSURE_TENSOR_XY);
254 >      mask.set(Stats::PRESSURE_TENSOR_XZ);
255 >      mask.set(Stats::PRESSURE_TENSOR_YX);
256 >      mask.set(Stats::PRESSURE_TENSOR_YY);
257 >      mask.set(Stats::PRESSURE_TENSOR_YZ);
258 >      mask.set(Stats::PRESSURE_TENSOR_ZX);
259 >      mask.set(Stats::PRESSURE_TENSOR_ZY);
260 >      mask.set(Stats::PRESSURE_TENSOR_ZZ);
261      }
262      
263      if (simParams->getAccumulateBoxDipole()) {
# Line 250 | Line 265 | namespace oopse {
265        mask.set(Stats::BOX_DIPOLE_Y);
266        mask.set(Stats::BOX_DIPOLE_Z);
267      }
268 +  
269 +    if (simParams->haveTaggedAtomPair() && simParams->havePrintTaggedPairDistance()) {
270 +      if (simParams->getPrintTaggedPairDistance()) {
271 +        mask.set(Stats::TAGGED_PAIR_DISTANCE);
272 +      }
273 +    }
274  
275 +    if (simParams->getUseRNEMD()) {
276 +      mask.set(Stats::RNEMD_SWAP_TOTAL);
277 +    }
278 +      
279 +
280       return new StatWriter(info_->getStatFileName(), mask);
281    }
282  

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