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_; |