| 34 |
|
int i, j; |
| 35 |
|
DirectionalAtom* dAtom; |
| 36 |
|
double Tb[3], ji[3]; |
| 37 |
< |
double A[3][3], I[3][3]; |
| 38 |
< |
double angle, mass; |
| 37 |
> |
double mass; |
| 38 |
|
double vel[3], pos[3], frc[3]; |
| 39 |
|
|
| 40 |
|
double instTemp; |
| 77 |
|
for (j=0; j < 3; j++) |
| 78 |
|
ji[j] += dt2 * (Tb[j] * eConvert - ji[j]*chi); |
| 79 |
|
|
| 80 |
< |
// use the angular velocities to propagate the rotation matrix a |
| 82 |
< |
// full time step |
| 83 |
< |
|
| 84 |
< |
dAtom->getA(A); |
| 85 |
< |
dAtom->getI(I); |
| 86 |
< |
|
| 87 |
< |
// rotate about the x-axis |
| 88 |
< |
angle = dt2 * ji[0] / I[0][0]; |
| 89 |
< |
this->rotate( 1, 2, angle, ji, A ); |
| 90 |
< |
|
| 91 |
< |
// rotate about the y-axis |
| 92 |
< |
angle = dt2 * ji[1] / I[1][1]; |
| 93 |
< |
this->rotate( 2, 0, angle, ji, A ); |
| 80 |
> |
this->rotationPropagation( dAtom, ji ); |
| 81 |
|
|
| 95 |
– |
// rotate about the z-axis |
| 96 |
– |
angle = dt * ji[2] / I[2][2]; |
| 97 |
– |
this->rotate( 0, 1, angle, ji, A); |
| 98 |
– |
|
| 99 |
– |
// rotate about the y-axis |
| 100 |
– |
angle = dt2 * ji[1] / I[1][1]; |
| 101 |
– |
this->rotate( 2, 0, angle, ji, A ); |
| 102 |
– |
|
| 103 |
– |
// rotate about the x-axis |
| 104 |
– |
angle = dt2 * ji[0] / I[0][0]; |
| 105 |
– |
this->rotate( 1, 2, angle, ji, A ); |
| 106 |
– |
|
| 82 |
|
dAtom->setJ( ji ); |
| 108 |
– |
dAtom->setA( A ); |
| 83 |
|
} |
| 84 |
|
} |
| 85 |
|
|
