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root/OpenMD/trunk/src/integrators/VelocityVerletIntegrator.cpp
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Comparing trunk/src/integrators/VelocityVerletIntegrator.cpp (file contents):
Revision 1329 by gezelter, Sat Mar 14 01:23:53 2009 UTC vs.
Revision 1360 by cli2, Mon Sep 7 16:31:51 2009 UTC

# Line 94 | Line 94 | namespace oopse {
94  
95      dumpWriter->writeDumpAndEor();
96  
97 –    if (simParams->getUseSolidThermInt()) {
98 –      restWriter = createRestWriter();
99 –      restWriter->writeZAngFile();
100 –    }
101 –    
97      //save statistics, before writeStat,  we must save statistics
98      thermo.saveStat();
99      saveConservedQuantity();
100 +    if (simParams->getUseRNEMD())
101 +      rnemd_->getStatus();
102 +
103      statWriter->writeStat(currentSnapshot_->statData);
104      
105      currSample = sampleTime + currentSnapshot_->getTime();
# Line 171 | Line 169 | namespace oopse {
169      if (currentSnapshot_->getTime() >= currSample) {
170        dumpWriter->writeDumpAndEor();
171        
174 –      if (simParams->getUseSolidThermInt())
175 –        restWriter->writeZAngFile();
176 –      
172        currSample += sampleTime;
173      }
174      
# Line 181 | Line 176 | namespace oopse {
176        //save statistics, before writeStat,  we must save statistics
177        thermo.saveStat();
178        saveConservedQuantity();
179 +
180 +      if (simParams->getUseRNEMD())
181 +        rnemd_->getStatus();
182 +
183        statWriter->writeStat(currentSnapshot_->statData);
184        
185        needPotential = false;
# Line 197 | Line 196 | namespace oopse {
196  
197    void VelocityVerletIntegrator::finalize() {
198      dumpWriter->writeEor();
200 –  
201 –    if (simParams->getUseSolidThermInt()) {
202 –      restWriter->writeZAngFile();
203 –      delete restWriter;
204 –      restWriter = NULL;
205 –    }
199    
200      delete dumpWriter;
201      delete statWriter;
# Line 233 | Line 226 | namespace oopse {
226  
227      std::string statFileFormatString = simParams->getStatFileFormat();
228      StatsBitSet mask = parseStatFileFormat(statFileFormatString);
229 <    
230 <    // if solidThermInt is true, add extra information to the statfile
231 <    if (simParams->getUseSolidThermInt()){
229 >  
230 >    // if we're doing a thermodynamic integration, we'll want the raw
231 >    // potential as well as the full potential:
232 >
233 >
234 >    if (simParams->getUseThermodynamicIntegration())
235        mask.set(Stats::VRAW);
236 +
237 +    // if we've got restraints turned on, we'll also want a report of the
238 +    // total harmonic restraints
239 +    if (simParams->getUseRestraints()){
240        mask.set(Stats::VHARM);
241      }
242  
# Line 273 | Line 273 | namespace oopse {
273       return new StatWriter(info_->getStatFileName(), mask);
274    }
275  
276 –  RestWriter* VelocityVerletIntegrator::createRestWriter(){
277 –    return new RestWriter(info_);
278 –  }
276  
280 –
277   } //end namespace oopse

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