| 66 |
|
int i, j, k; |
| 67 |
|
DirectionalAtom* dAtom; |
| 68 |
|
double Tb[3], ji[3]; |
| 69 |
< |
double A[3][3], I[3][3]; |
| 70 |
< |
double angle, mass; |
| 69 |
> |
|
| 70 |
> |
double mass; |
| 71 |
|
double vel[3], pos[3], frc[3]; |
| 72 |
|
|
| 73 |
|
double rj[3]; |
| 132 |
|
for (j=0; j < 3; j++) |
| 133 |
|
ji[j] += dt2 * (Tb[j] * eConvert - ji[j]*chi); |
| 134 |
|
|
| 135 |
< |
// use the angular velocities to propagate the rotation matrix a |
| 136 |
< |
// full time step |
| 137 |
< |
|
| 138 |
< |
dAtom->getA(A); |
| 139 |
< |
dAtom->getI(I); |
| 140 |
< |
|
| 141 |
< |
// rotate about the x-axis |
| 142 |
< |
angle = dt2 * ji[0] / I[0][0]; |
| 143 |
< |
this->rotate( 1, 2, angle, ji, A ); |
| 144 |
< |
|
| 145 |
< |
// rotate about the y-axis |
| 146 |
< |
angle = dt2 * ji[1] / I[1][1]; |
| 147 |
< |
this->rotate( 2, 0, angle, ji, A ); |
| 148 |
< |
|
| 149 |
< |
// rotate about the z-axis |
| 150 |
< |
angle = dt * ji[2] / I[2][2]; |
| 151 |
< |
this->rotate( 0, 1, angle, ji, A); |
| 152 |
< |
|
| 153 |
< |
// rotate about the y-axis |
| 154 |
< |
angle = dt2 * ji[1] / I[1][1]; |
| 155 |
< |
this->rotate( 2, 0, angle, ji, A ); |
| 156 |
< |
|
| 157 |
< |
// rotate about the x-axis |
| 158 |
< |
angle = dt2 * ji[0] / I[0][0]; |
| 159 |
< |
this->rotate( 1, 2, angle, ji, A ); |
| 160 |
< |
|
| 135 |
> |
this->rotationPropagation( dAtom, ji ); |
| 136 |
> |
|
| 137 |
|
dAtom->setJ( ji ); |
| 162 |
– |
dAtom->setA( A ); |
| 138 |
|
} |
| 139 |
|
} |
| 140 |
|
|
