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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 637 by gezelter, Thu Jul 17 21:50:01 2003 UTC vs.
Revision 641 by mmeineke, Mon Jul 21 16:23:10 2003 UTC

# Line 167 | Line 167 | void Integrator::integrate( void ){
167    double currSample;
168    double currThermal;
169    double currStatus;
170 –  double currTime;
170  
171    int calcPot, calcStress;
172    int isError;
# Line 191 | Line 190 | void Integrator::integrate( void ){
190      tStats->velocitize();
191    }
192    
194 –  dumpOut->writeDump( 0.0 );
195 –  statOut->writeStat( 0.0 );
196 –  
193    calcPot     = 0;
194    calcStress  = 0;
195    currSample  = sampleTime;
196    currThermal = thermalTime;
197    currStatus  = statusTime;
202 –  currTime    = 0.0;;
198  
199 +  dumpOut->writeDump( info->currTime );
200 +  statOut->writeStat( info->currTime );
201  
202    readyCheck();
203  
# Line 210 | Line 207 | void Integrator::integrate( void ){
207    MPIcheckPoint();
208   #endif // is_mpi
209  
210 <  while( currTime < runTime ){
210 >  while( info->currTime < runTime ){
211  
212 <    if( (currTime+dt) >= currStatus ){
212 >    if( (info->currTime+dt) >= currStatus ){
213        calcPot = 1;
214        calcStress = 1;
215      }
216  
217      integrateStep( calcPot, calcStress );
218        
219 <    currTime += dt;
220 <    info->setTime(currTime);
219 >    info->currTime += dt;
220 >    info->setTime(info->currTime);
221  
222      if( info->setTemp ){
223 <      if( currTime >= currThermal ){
223 >      if( info->currTime >= currThermal ){
224          tStats->velocitize();
225          currThermal += thermalTime;
226        }
227      }
228  
229 <    if( currTime >= currSample ){
230 <      dumpOut->writeDump( currTime );
229 >    if( info->currTime >= currSample ){
230 >      dumpOut->writeDump( info->currTime );
231        currSample += sampleTime;
232      }
233  
234 <    if( currTime >= currStatus ){
235 <      statOut->writeStat( currTime );
234 >    if( info->currTime >= currStatus ){
235 >      statOut->writeStat( info->currTime );
236        calcPot = 0;
237        calcStress = 0;
238        currStatus += statusTime;
# Line 249 | Line 246 | void Integrator::integrate( void ){
246  
247    }
248  
249 <  dumpOut->writeFinal(currTime);
249 >  dumpOut->writeFinal(info->currTime);
250  
251    delete dumpOut;
252    delete statOut;

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