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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC vs.
Revision 1144 by tim, Sat May 1 18:52:38 2004 UTC

# Line 179 | Line 179 | template<typename T> void Integrator<T>::integrate(voi
179  
180    readyCheck();
181  
182 +  // remove center of mass drift velocity (in case we passed in a configuration
183 +  // that was drifting
184 +  tStats->removeCOMdrift();
185 +
186    // initialize the forces before the first step
187  
188    calcForce(1, 1);
185
186  //temp test
187  tStats->getPotential();
189    
190    if (nConstrained){
191      preMove();
# Line 213 | Line 214 | template<typename T> void Integrator<T>::integrate(voi
214    MPIcheckPoint();
215   #endif // is_mpi
216  
217 <  while (info->getTime() < runTime){
217 >  while (info->getTime() < runTime && !stopIntegrator()){
218      if ((info->getTime() + dt) >= currStatus){
219        calcPot = 1;
220        calcStress = 1;
# Line 345 | Line 346 | template<typename T> void Integrator<T>::moveA(void){
346      integrableObjects[i]->getVel(vel);
347      integrableObjects[i]->getPos(pos);
348      integrableObjects[i]->getFrc(frc);
349 +
350 +    std::cerr << "i =\t" << i << "\t" << frc[0] << "\t" << frc[1]<< "\t" << frc[2] << "\n";
351      
352      mass = integrableObjects[i]->getMass();
353  
# Line 690 | Line 693 | template<typename T> void Integrator<T>::rotationPropa
693  
694    double angle;
695    double A[3][3], I[3][3];
696 +  int i, j, k;
697  
698    // use the angular velocities to propagate the rotation matrix a
699    // full time step
# Line 697 | Line 701 | template<typename T> void Integrator<T>::rotationPropa
701    sd->getA(A);
702    sd->getI(I);
703  
704 <  // rotate about the x-axis
705 <  angle = dt2 * ji[0] / I[0][0];
706 <  this->rotate( 1, 2, angle, ji, A );
704 >  if (sd->isLinear()) {
705 >    i = sd->linearAxis();
706 >    j = (i+1)%3;
707 >    k = (i+2)%3;
708 >    
709 >    angle = dt2 * ji[j] / I[j][j];
710 >    this->rotate( k, i, angle, ji, A );
711  
712 <  // rotate about the y-axis
713 <  angle = dt2 * ji[1] / I[1][1];
706 <  this->rotate( 2, 0, angle, ji, A );
712 >    angle = dt * ji[k] / I[k][k];
713 >    this->rotate( i, j, angle, ji, A);
714  
715 <  // rotate about the z-axis
716 <  angle = dt * ji[2] / I[2][2];
710 <  this->rotate( 0, 1, angle, ji, A);
715 >    angle = dt2 * ji[j] / I[j][j];
716 >    this->rotate( k, i, angle, ji, A );
717  
718 <  // rotate about the y-axis
719 <  angle = dt2 * ji[1] / I[1][1];
720 <  this->rotate( 2, 0, angle, ji, A );
721 <
722 <  // rotate about the x-axis
723 <  angle = dt2 * ji[0] / I[0][0];
724 <  this->rotate( 1, 2, angle, ji, A );
725 <
718 >  } else {
719 >    // rotate about the x-axis
720 >    angle = dt2 * ji[0] / I[0][0];
721 >    this->rotate( 1, 2, angle, ji, A );
722 >    
723 >    // rotate about the y-axis
724 >    angle = dt2 * ji[1] / I[1][1];
725 >    this->rotate( 2, 0, angle, ji, A );
726 >    
727 >    // rotate about the z-axis
728 >    angle = dt * ji[2] / I[2][2];
729 >    this->rotate( 0, 1, angle, ji, A);
730 >    
731 >    // rotate about the y-axis
732 >    angle = dt2 * ji[1] / I[1][1];
733 >    this->rotate( 2, 0, angle, ji, A );
734 >    
735 >    // rotate about the x-axis
736 >    angle = dt2 * ji[0] / I[0][0];
737 >    this->rotate( 1, 2, angle, ji, A );
738 >    
739 >  }
740    sd->setA( A  );
741   }
742  

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