35 |
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* |
36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [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 |
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*/ |
42 |
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#ifndef SELECTION_HULLFINDER_HPP |
43 |
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#define SELECTION_HULLFINDER_HPP |
52 |
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class HullFinder { |
53 |
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public: |
54 |
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HullFinder(SimInfo* si); |
55 |
+ |
~HullFinder(); |
56 |
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|
57 |
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OpenMDBitSet findHull(); |
58 |
+ |
OpenMDBitSet findHull(int frame); |
59 |
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|
60 |
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SimInfo* info_; |
61 |
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std::vector<StuntDouble*> stuntdoubles_; |