| 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_INDEXFINDER_HPP |
| 43 |
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#define SELECTION_INDEXFINDER_HPP |
| 44 |
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#include "brains/SimInfo.hpp" |
| 45 |
< |
#include "utils/OpenMDBitSet.hpp" |
| 45 |
> |
#include "selection/SelectionSet.hpp" |
| 46 |
|
#include "primitives/StuntDouble.hpp" |
| 47 |
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namespace OpenMD { |
| 48 |
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|
| 50 |
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public: |
| 51 |
|
IndexFinder(SimInfo* si); |
| 52 |
|
|
| 53 |
< |
OpenMDBitSet find(int molIndex); |
| 54 |
< |
OpenMDBitSet find(int begMolIndex, int endMolIndex); |
| 53 |
> |
SelectionSet find(int molIndex); |
| 54 |
> |
SelectionSet find(int begMolIndex, int endMolIndex); |
| 55 |
|
|
| 56 |
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private: |
| 57 |
|
|
| 58 |
|
void init(); |
| 59 |
|
|
| 60 |
|
SimInfo* info_; |
| 61 |
< |
std::vector<OpenMDBitSet> bitSets_; |
| 62 |
< |
int nStuntDoubles_; |
| 61 |
> |
vector<SelectionSet> selectionSets_; |
| 62 |
> |
vector<int> nObjects_; |
| 63 |
|
|
| 64 |
|
}; |
| 65 |
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|
