| 35 |
|
* |
| 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). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 98 |
|
|
| 99 |
|
/** |
| 100 |
|
* Returns the gradient of this stuntdouble |
| 101 |
< |
* @return the inertia tensor of this stuntdouble |
| 102 |
< |
* @see #setI |
| 101 |
> |
* @return the gradient of this stuntdouble |
| 102 |
|
*/ |
| 103 |
|
virtual std::vector<RealType> getGrad(); |
| 104 |
|
|
| 150 |
|
/** |
| 151 |
|
* Returns the atoms of this rigid body |
| 152 |
|
* @return the atoms of this rigid body in a vector |
| 153 |
< |
* @deprecate |
| 153 |
> |
* @deprecated |
| 154 |
|
*/ |
| 155 |
|
std::vector<Atom*> getAtoms() { |
| 156 |
|
return atoms_; |