290 |
|
int i, j; |
291 |
|
DirectionalAtom* dAtom; |
292 |
|
double Tb[3], ji[3]; |
293 |
– |
double A[3][3], I[3][3]; |
294 |
– |
double angle; |
293 |
|
double vel[3], pos[3], frc[3]; |
294 |
|
double mass; |
295 |
|
|
324 |
|
|
325 |
|
for (j = 0; j < 3; j++) |
326 |
|
ji[j] += (dt2 * Tb[j]) * eConvert; |
329 |
– |
|
330 |
– |
// use the angular velocities to propagate the rotation matrix a |
331 |
– |
// full time step |
332 |
– |
|
333 |
– |
dAtom->getA(A); |
334 |
– |
dAtom->getI(I); |
335 |
– |
|
336 |
– |
// rotate about the x-axis |
337 |
– |
angle = dt2 * ji[0] / I[0][0]; |
338 |
– |
this->rotate(1, 2, angle, ji, A); |
339 |
– |
|
340 |
– |
// rotate about the y-axis |
341 |
– |
angle = dt2 * ji[1] / I[1][1]; |
342 |
– |
this->rotate(2, 0, angle, ji, A); |
327 |
|
|
328 |
< |
// rotate about the z-axis |
345 |
< |
angle = dt * ji[2] / I[2][2]; |
346 |
< |
this->rotate(0, 1, angle, ji, A); |
347 |
< |
|
348 |
< |
// rotate about the y-axis |
349 |
< |
angle = dt2 * ji[1] / I[1][1]; |
350 |
< |
this->rotate(2, 0, angle, ji, A); |
351 |
< |
|
352 |
< |
// rotate about the x-axis |
353 |
< |
angle = dt2 * ji[0] / I[0][0]; |
354 |
< |
this->rotate(1, 2, angle, ji, A); |
328 |
> |
this->rotationPropagation( dAtom, ji ); |
329 |
|
|
330 |
|
dAtom->setJ(ji); |
357 |
– |
dAtom->setA(A); |
331 |
|
} |
332 |
|
} |
333 |
|
|
639 |
|
painCave.isFatal = 1; |
640 |
|
simError(); |
641 |
|
} |
642 |
+ |
} |
643 |
+ |
|
644 |
+ |
template<typename T> void Integrator<T>::rotationPropagation |
645 |
+ |
( DirectionalAtom* dAtom, double ji[3] ){ |
646 |
+ |
|
647 |
+ |
double angle; |
648 |
+ |
double A[3][3], I[3][3]; |
649 |
+ |
|
650 |
+ |
// use the angular velocities to propagate the rotation matrix a |
651 |
+ |
// full time step |
652 |
+ |
|
653 |
+ |
dAtom->getA(A); |
654 |
+ |
dAtom->getI(I); |
655 |
+ |
|
656 |
+ |
// rotate about the x-axis |
657 |
+ |
angle = dt2 * ji[0] / I[0][0]; |
658 |
+ |
this->rotate( 1, 2, angle, ji, A ); |
659 |
+ |
|
660 |
+ |
// rotate about the y-axis |
661 |
+ |
angle = dt2 * ji[1] / I[1][1]; |
662 |
+ |
this->rotate( 2, 0, angle, ji, A ); |
663 |
+ |
|
664 |
+ |
// rotate about the z-axis |
665 |
+ |
angle = dt * ji[2] / I[2][2]; |
666 |
+ |
this->rotate( 0, 1, angle, ji, A); |
667 |
+ |
|
668 |
+ |
// rotate about the y-axis |
669 |
+ |
angle = dt2 * ji[1] / I[1][1]; |
670 |
+ |
this->rotate( 2, 0, angle, ji, A ); |
671 |
+ |
|
672 |
+ |
// rotate about the x-axis |
673 |
+ |
angle = dt2 * ji[0] / I[0][0]; |
674 |
+ |
this->rotate( 1, 2, angle, ji, A ); |
675 |
+ |
|
676 |
+ |
dAtom->setA( A ); |
677 |
|
} |
678 |
|
|
679 |
|
template<typename T> void Integrator<T>::rotate(int axes1, int axes2, |