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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 733 by tim, Wed Aug 27 19:23:29 2003 UTC vs.
Revision 768 by mmeineke, Wed Sep 17 14:22:15 2003 UTC

# Line 153 | Line 153 | template<typename T> void Integrator<T>::integrate(voi
153    double sampleTime = info->sampleTime;
154    double statusTime = info->statusTime;
155    double thermalTime = info->thermalTime;
156 +  double resetTime = info->resetTime;
157  
158 +
159    double currSample;
160    double currThermal;
161    double currStatus;
162 <
162 >  double currReset;
163 >  
164    int calcPot, calcStress;
165    int isError;
166  
# Line 179 | Line 182 | template<typename T> void Integrator<T>::integrate(voi
182      thermalize();
183    }
184  
182 –  calcPot = 0;
183 –  calcStress = 0;
184 –  currSample = sampleTime;
185 –  currThermal = thermalTime;
186 –  currStatus = statusTime;
187 –  
185    calcPot     = 0;
186    calcStress  = 0;
187    currSample  = sampleTime + info->getTime();
188    currThermal = thermalTime+ info->getTime();
189    currStatus  = statusTime + info->getTime();
190 +  currReset   = resetTime  + info->getTime();
191  
192    dumpOut->writeDump(info->getTime());
193    statOut->writeStat(info->getTime());
# Line 230 | Line 228 | template<typename T> void Integrator<T>::integrate(voi
228        currStatus += statusTime;
229      }
230  
231 +    if (info->resetIntegrator){
232 +      if (info->getTime() >= currReset){
233 +        this->resetIntegrator();
234 +        currReset += resetTime;
235 +      }
236 +    }
237 +
238   #ifdef IS_MPI
239      strcpy(checkPointMsg, "successfully took a time step.");
240      MPIcheckPoint();
# Line 249 | Line 254 | template<typename T> void Integrator<T>::integrateStep
254  
255    moveA();
256  
252 –  if (nConstrained){
253 –    constrainA();
254 –  }
257  
258  
259 +
260   #ifdef IS_MPI
261    strcpy(checkPointMsg, "Succesful moveA\n");
262    MPIcheckPoint();
# Line 274 | Line 277 | template<typename T> void Integrator<T>::integrateStep
277  
278    moveB();
279  
277 –  if (nConstrained){
278 –    constrainB();
279 –  }
280  
281 +
282   #ifdef IS_MPI
283    strcpy(checkPointMsg, "Succesful moveB\n");
284    MPIcheckPoint();
# Line 352 | Line 353 | template<typename T> void Integrator<T>::moveA(void){
353        angle = dt2 * ji[0] / I[0][0];
354        this->rotate(1, 2, angle, ji, A);
355  
355 –
356        dAtom->setJ(ji);
357        dAtom->setA(A);
358      }
359 +  }
360 +
361 +  if (nConstrained){
362 +    constrainA();
363    }
364   }
365  
# Line 398 | Line 402 | template<typename T> void Integrator<T>::moveB(void){
402        dAtom->setJ(ji);
403      }
404    }
405 +
406 +  if (nConstrained){
407 +    constrainB();
408 +  }
409   }
410  
411   template<typename T> void Integrator<T>::preMove(void){
# Line 556 | Line 564 | template<typename T> void Integrator<T>::constrainA(){
564      painCave.isFatal = 1;
565      simError();
566    }
567 +
568   }
569  
570   template<typename T> void Integrator<T>::constrainB(void){
# Line 749 | Line 758 | template<typename T> void Integrator<T>::thermalize(){
758   template<typename T> void Integrator<T>::thermalize(){
759    tStats->velocitize();
760   }
761 +
762 + template<typename T> double Integrator<T>::getConservedQuantity(void){
763 +  return tStats->getTotalE();
764 + }

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