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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 1113 by tim, Thu Apr 15 16:18:26 2004 UTC vs.
Revision 1150 by gezelter, Fri May 7 21:35:05 2004 UTC

# Line 178 | Line 178 | template<typename T> void Integrator<T>::integrate(voi
178    dt2 = 0.5 * dt;
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  
# Line 687 | Line 691 | template<typename T> void Integrator<T>::rotationPropa
691  
692    double angle;
693    double A[3][3], I[3][3];
694 +  int i, j, k;
695  
696    // use the angular velocities to propagate the rotation matrix a
697    // full time step
# Line 694 | Line 699 | template<typename T> void Integrator<T>::rotationPropa
699    sd->getA(A);
700    sd->getI(I);
701  
702 <  // rotate about the x-axis
703 <  angle = dt2 * ji[0] / I[0][0];
704 <  this->rotate( 1, 2, angle, ji, A );
705 <
706 <  // rotate about the y-axis
707 <  angle = dt2 * ji[1] / I[1][1];
708 <  this->rotate( 2, 0, angle, ji, A );
702 >  if (sd->isLinear()) {
703 >    i = sd->linearAxis();
704 >    j = (i+1)%3;
705 >    k = (i+2)%3;
706 >    
707 >    angle = dt2 * ji[j] / I[j][j];
708 >    this->rotate( k, i, angle, ji, A );
709  
710 <  // rotate about the z-axis
711 <  angle = dt * ji[2] / I[2][2];
707 <  this->rotate( 0, 1, angle, ji, A);
710 >    angle = dt * ji[k] / I[k][k];
711 >    this->rotate( i, j, angle, ji, A);
712  
713 <  // rotate about the y-axis
714 <  angle = dt2 * ji[1] / I[1][1];
711 <  this->rotate( 2, 0, angle, ji, A );
713 >    angle = dt2 * ji[j] / I[j][j];
714 >    this->rotate( k, i, angle, ji, A );
715  
716 <  // rotate about the x-axis
717 <  angle = dt2 * ji[0] / I[0][0];
718 <  this->rotate( 1, 2, angle, ji, A );
719 <
716 >  } else {
717 >    // rotate about the x-axis
718 >    angle = dt2 * ji[0] / I[0][0];
719 >    this->rotate( 1, 2, angle, ji, A );
720 >    
721 >    // rotate about the y-axis
722 >    angle = dt2 * ji[1] / I[1][1];
723 >    this->rotate( 2, 0, angle, ji, A );
724 >    
725 >    // rotate about the z-axis
726 >    angle = dt * ji[2] / I[2][2];
727 >    this->rotate( 0, 1, angle, ji, A);
728 >    
729 >    // rotate about the y-axis
730 >    angle = dt2 * ji[1] / I[1][1];
731 >    this->rotate( 2, 0, angle, ji, A );
732 >    
733 >    // rotate about the x-axis
734 >    angle = dt2 * ji[0] / I[0][0];
735 >    this->rotate( 1, 2, angle, ji, A );
736 >    
737 >  }
738    sd->setA( A  );
739   }
740  

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