36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [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). |
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*/ |
42 |
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|
43 |
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#include "selection/HullFinder.hpp" |
89 |
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} |
90 |
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|
91 |
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OpenMDBitSet HullFinder::findHull() { |
91 |
– |
StuntDouble* sd; |
92 |
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Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
93 |
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OpenMDBitSet bsResult(nStuntDoubles_); |
94 |
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#ifdef HAVE_QHULL |