| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
/** |
| 255 |
|
return rotation angle from -PI to PI |
| 256 |
|
*/ |
| 257 |
|
inline Real get_rotation_angle() const{ |
| 258 |
< |
if( w < (Real)0.0 ) |
| 258 |
> |
if( w() < (Real)0.0 ) |
| 259 |
|
return 2.0*atan2(-sqrt( x()*x() + y()*y() + z()*z() ), -w() ); |
| 260 |
|
else |
| 261 |
|
return 2.0*atan2( sqrt( x()*x() + y()*y() + z()*z() ), w() ); |
| 313 |
|
c.z()); |
| 314 |
|
|
| 315 |
|
this->normalize(); // if "from" or "to" not unit, normalize quat |
| 316 |
< |
w += 1.0f; // reducing angle to halfangle |
| 317 |
< |
if( w <= 1e-6 ) { // angle close to PI |
| 316 |
> |
w() += 1.0f; // reducing angle to halfangle |
| 317 |
> |
if( w() <= 1e-6 ) { // angle close to PI |
| 318 |
|
if( ( from.z()*from.z() ) > ( from.x()*from.x() ) ) { |
| 319 |
< |
this->data_[0] = w; |
| 319 |
> |
this->data_[0] = w(); |
| 320 |
|
this->data_[1] = 0.0; //cross(from , Vector3d(1,0,0)) |
| 321 |
|
this->data_[2] = from.z(); |
| 322 |
|
this->data_[3] = -from.y(); |
| 323 |
|
} else { |
| 324 |
< |
this->data_[0] = w; |
| 324 |
> |
this->data_[0] = w(); |
| 325 |
|
this->data_[1] = from.y(); //cross(from, Vector3d(0,0,1)) |
| 326 |
|
this->data_[2] = -from.x(); |
| 327 |
|
this->data_[3] = 0.0; |
