| 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 |
|
/** |
| 150 |
|
|
| 151 |
|
/** Wrapping the vector according to periodic boundary condition*/ |
| 152 |
|
void wrapVector(Vector3d& v); |
| 153 |
+ |
/** Scaling a vector to multiples of the periodic box */ |
| 154 |
+ |
Vector3d scaleVector(Vector3d &v); |
| 155 |
+ |
|
| 156 |
+ |
|
| 157 |
|
Vector3d getCOM(); |
| 158 |
|
Vector3d getCOMvel(); |
| 159 |
|
Vector3d getCOMw(); |