| 35 |
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* |
| 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). |
| 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 |
|
*/ |
| 42 |
|
#ifndef SELECTION_HULLFINDER_HPP |
| 43 |
|
#define SELECTION_HULLFINDER_HPP |
| 52 |
|
class HullFinder { |
| 53 |
|
public: |
| 54 |
|
HullFinder(SimInfo* si); |
| 55 |
+ |
~HullFinder(); |
| 56 |
|
|
| 57 |
|
OpenMDBitSet findHull(); |
| 58 |
+ |
OpenMDBitSet findHull(int frame); |
| 59 |
|
|
| 60 |
|
SimInfo* info_; |
| 61 |
|
std::vector<StuntDouble*> stuntdoubles_; |