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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 1178 by gezelter, Thu May 13 21:08:05 2004 UTC vs.
Revision 1187 by chrisfen, Sat May 22 18:16:18 2004 UTC

# Line 32 | Line 32 | template<typename T> Integrator<T>::Integrator(SimInfo
32  
33    nAtoms = info->n_atoms;
34    integrableObjects = info->integrableObjects;
35 <
35 >
36    // check for constraints
37  
38    constrainedA = NULL;
# Line 45 | Line 45 | template<typename T> Integrator<T>::Integrator(SimInfo
45    nConstrained = 0;
46  
47    checkConstraints();
48 +
49   }
50  
51   template<typename T> Integrator<T>::~Integrator(){
# Line 183 | Line 184 | template<typename T> void Integrator<T>::integrate(voi
184    // that was drifting
185    tStats->removeCOMdrift();
186  
187 +  // initialize the retraints if necessary
188 +  if (info->useThermInt) {
189 +    myFF->initRestraints();
190 +  }
191 +
192    // initialize the forces before the first step
193  
194    calcForce(1, 1);
# Line 249 | 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());
259        calcPot = 0;
260        calcStress = 0;
261        currStatus += statusTime;
# Line 271 | Line 278 | template<typename T> void Integrator<T>::integrate(voi
278   #endif // is_mpi
279    }
280  
281 +  // dump out a file containing the omega values for the final configuration
282 +  if (info->useThermInt)
283 +    myFF->dumpzAngle();
284 +  
285 +
286    delete dumpOut;
287    delete statOut;
288   }
# Line 305 | Line 317 | template<typename T> void Integrator<T>::integrateStep
317    MPIcheckPoint();
318   #endif // is_mpi
319  
308 –
320    // calc forces
310 –
321    calcForce(calcPot, calcStress);
322  
323   #ifdef IS_MPI
# Line 342 | Line 352 | template<typename T> void Integrator<T>::moveA(void){
352    double Tb[3], ji[3];
353    double vel[3], pos[3], frc[3];
354    double mass;
355 +  double omega;
356  
357    for (i = 0; i < integrableObjects.size() ; i++){
358      integrableObjects[i]->getVel(vel);
# Line 725 | Line 736 | template<typename T> void Integrator<T>::rotationPropa
736      
737      // rotate about the z-axis
738      angle = dt * ji[2] / I[2][2];
739 +    sd->addZangle(angle);
740      this->rotate( 0, 1, angle, ji, A);
741      
742      // rotate about the y-axis

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