--- trunk/OOPSE/libmdtools/Integrator.cpp 2004/04/19 03:52:27 1118 +++ trunk/OOPSE/libmdtools/Integrator.cpp 2004/05/01 18:52:38 1144 @@ -178,6 +178,10 @@ template void Integrator::integrate(voi dt2 = 0.5 * dt; readyCheck(); + + // remove center of mass drift velocity (in case we passed in a configuration + // that was drifting + tStats->removeCOMdrift(); // initialize the forces before the first step @@ -342,6 +346,8 @@ template void Integrator::moveA(void){ integrableObjects[i]->getVel(vel); integrableObjects[i]->getPos(pos); integrableObjects[i]->getFrc(frc); + + std::cerr << "i =\t" << i << "\t" << frc[0] << "\t" << frc[1]<< "\t" << frc[2] << "\n"; mass = integrableObjects[i]->getMass(); @@ -710,26 +716,26 @@ template void Integrator::rotationPropa this->rotate( k, i, angle, ji, A ); } else { - // rotate about the x-axis - angle = dt2 * ji[0] / I[0][0]; - this->rotate( 1, 2, angle, ji, A ); - - // rotate about the y-axis - angle = dt2 * ji[1] / I[1][1]; - this->rotate( 2, 0, angle, ji, A ); - - // rotate about the z-axis - angle = dt * ji[2] / I[2][2]; - this->rotate( 0, 1, angle, ji, A); - - // rotate about the y-axis - angle = dt2 * ji[1] / I[1][1]; - this->rotate( 2, 0, angle, ji, A ); - - // rotate about the x-axis - angle = dt2 * ji[0] / I[0][0]; - this->rotate( 1, 2, angle, ji, A ); - + // rotate about the x-axis + angle = dt2 * ji[0] / I[0][0]; + this->rotate( 1, 2, angle, ji, A ); + + // rotate about the y-axis + angle = dt2 * ji[1] / I[1][1]; + this->rotate( 2, 0, angle, ji, A ); + + // rotate about the z-axis + angle = dt * ji[2] / I[2][2]; + this->rotate( 0, 1, angle, ji, A); + + // rotate about the y-axis + angle = dt2 * ji[1] / I[1][1]; + this->rotate( 2, 0, angle, ji, A ); + + // rotate about the x-axis + angle = dt2 * ji[0] / I[0][0]; + this->rotate( 1, 2, angle, ji, A ); + } sd->setA( A ); }