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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 1187 by chrisfen, Sat May 22 18:16:18 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 318 | Line 316 | template<typename T> void Integrator<T>::integrateStep
316    strcpy(checkPointMsg, "Succesful moveA\n");
317    MPIcheckPoint();
318   #endif // is_mpi
321 –
319  
320    // calc forces
324 –
321    calcForce(calcPot, calcStress);
322  
323   #ifdef IS_MPI
# Line 356 | 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 739 | 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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