46 |
|
|
47 |
|
checkConstraints(); |
48 |
|
|
49 |
– |
for (i=0; i<nMols; i++) |
50 |
– |
zAngle[i] = 0.0; |
49 |
|
} |
50 |
|
|
51 |
|
template<typename T> Integrator<T>::~Integrator(){ |
316 |
|
strcpy(checkPointMsg, "Succesful moveA\n"); |
317 |
|
MPIcheckPoint(); |
318 |
|
#endif // is_mpi |
321 |
– |
|
319 |
|
|
320 |
|
// calc forces |
324 |
– |
|
321 |
|
calcForce(calcPot, calcStress); |
322 |
|
|
323 |
|
#ifdef IS_MPI |
352 |
|
double Tb[3], ji[3]; |
353 |
|
double vel[3], pos[3], frc[3]; |
354 |
|
double mass; |
355 |
+ |
double omega; |
356 |
|
|
357 |
|
for (i = 0; i < integrableObjects.size() ; i++){ |
358 |
|
integrableObjects[i]->getVel(vel); |
736 |
|
|
737 |
|
// rotate about the z-axis |
738 |
|
angle = dt * ji[2] / I[2][2]; |
739 |
+ |
sd->addZangle(angle); |
740 |
|
this->rotate( 0, 1, angle, ji, A); |
741 |
|
|
742 |
|
// rotate about the y-axis |