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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 1180 by chrisfen, Thu May 20 20:24:07 2004 UTC vs.
Revision 1212 by chrisfen, Tue Jun 1 17:15:43 2004 UTC

# Line 46 | Line 46 | template<typename T> Integrator<T>::Integrator(SimInfo
46  
47    checkConstraints();
48  
49 –  for (i=0; i<nMols; i++)
50 –    zAngle[i] = 0.0;
49   }
50  
51   template<typename T> Integrator<T>::~Integrator(){
# Line 187 | Line 185 | template<typename T> void Integrator<T>::integrate(voi
185    tStats->removeCOMdrift();
186  
187    // initialize the retraints if necessary
188 <  if (info->useThermInt) {
188 >  if (info->useSolidThermInt && !info->useLiquidThermInt) {
189      myFF->initRestraints();
190    }
191  
# Line 257 | Line 255 | template<typename T> void Integrator<T>::integrate(voi
255  
256      if (info->getTime() >= currStatus){
257        statOut->writeStat(info->getTime());
258 <      statOut->writeRaw(info->getTime());
258 >      if (info->useSolidThermInt || info->useLiquidThermInt)
259 >        statOut->writeRaw(info->getTime());
260        calcPot = 0;
261        calcStress = 0;
262        currStatus += statusTime;
# Line 281 | Line 280 | template<typename T> void Integrator<T>::integrate(voi
280    }
281  
282    // dump out a file containing the omega values for the final configuration
283 <  if (info->useThermInt)
283 >  if (info->useSolidThermInt && !info->useLiquidThermInt)
284      myFF->dumpzAngle();
285    
286  
# Line 318 | Line 317 | template<typename T> void Integrator<T>::integrateStep
317    strcpy(checkPointMsg, "Succesful moveA\n");
318    MPIcheckPoint();
319   #endif // is_mpi
321 –
320  
321    // calc forces
324 –
322    calcForce(calcPot, calcStress);
323  
324   #ifdef IS_MPI
# Line 356 | Line 353 | template<typename T> void Integrator<T>::moveA(void){
353    double Tb[3], ji[3];
354    double vel[3], pos[3], frc[3];
355    double mass;
356 +  double omega;
357  
358    for (i = 0; i < integrableObjects.size() ; i++){
359      integrableObjects[i]->getVel(vel);
# Line 739 | Line 737 | template<typename T> void Integrator<T>::rotationPropa
737      
738      // rotate about the z-axis
739      angle = dt * ji[2] / I[2][2];
740 +    sd->addZangle(angle);
741      this->rotate( 0, 1, angle, ji, A);
742      
743      // rotate about the y-axis

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