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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 1144 by tim, Sat May 1 18:52:38 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 342 | 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 710 | Line 716 | template<typename T> void Integrator<T>::rotationPropa
716      this->rotate( k, i, angle, ji, A );
717  
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 <
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   }

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