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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 725 by tim, Tue Aug 26 20:29:26 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 174 | Line 177 | template<typename T> void Integrator<T>::integrate(voi
177    // initialize the forces before the first step
178  
179    calcForce(1, 1);
180 <  // myFF->doForces(1,1);
178 <
180 >  
181    if (info->setTemp){
182      thermalize();
183    }
184  
183 –  calcPot = 0;
184 –  calcStress = 0;
185 –  currSample = sampleTime;
186 –  currThermal = thermalTime;
187 –  currStatus = statusTime;
188 –  
185    calcPot     = 0;
186    calcStress  = 0;
187    currSample  = sampleTime + info->getTime();
188    currThermal = thermalTime+ info->getTime();
189    currStatus  = statusTime + info->getTime();
190 < >>>>>>> 1.18
190 >  currReset   = resetTime  + info->getTime();
191  
192    dumpOut->writeDump(info->getTime());
193    statOut->writeStat(info->getTime());
# Line 232 | 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 251 | Line 254 | template<typename T> void Integrator<T>::integrateStep
254  
255    moveA();
256  
254 –  if (nConstrained){
255 –    constrainA();
256 –  }
257  
258  
259 +
260   #ifdef IS_MPI
261    strcpy(checkPointMsg, "Succesful moveA\n");
262    MPIcheckPoint();
# Line 276 | Line 277 | template<typename T> void Integrator<T>::integrateStep
277  
278    moveB();
279  
279 –  if (nConstrained){
280 –    constrainB();
281 –  }
280  
281 +
282   #ifdef IS_MPI
283    strcpy(checkPointMsg, "Succesful moveB\n");
284    MPIcheckPoint();
# Line 354 | 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  
357 –
356        dAtom->setJ(ji);
357        dAtom->setA(A);
358      }
359 +  }
360 +
361 +  if (nConstrained){
362 +    constrainA();
363    }
364   }
365  
# Line 399 | Line 401 | template<typename T> void Integrator<T>::moveB(void){
401  
402        dAtom->setJ(ji);
403      }
404 +  }
405 +
406 +  if (nConstrained){
407 +    constrainB();
408    }
409   }
410  
# Line 558 | 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 751 | 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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