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root/group/trunk/OOPSE/libmdtools/Integrator.cpp
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Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 1118 by tim, Mon Apr 19 03:52:27 2004 UTC vs.
Revision 1150 by gezelter, Fri May 7 21:35:05 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);
# Line 710 | Line 714 | template<typename T> void Integrator<T>::rotationPropa
714      this->rotate( k, i, angle, ji, A );
715  
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 <
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   }

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