35 |
|
* |
36 |
|
* [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). |
38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
39 |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
|
*/ |
468 |
|
|
469 |
|
/** Returns the set of atom types present in this simulation */ |
470 |
|
set<AtomType*> getSimulatedAtomTypes(); |
471 |
+ |
|
472 |
+ |
/** Returns the global count of atoms of a particular type */ |
473 |
+ |
int getGlobalCountOfType(AtomType* atype); |
474 |
|
|
475 |
|
friend ostream& operator <<(ostream& o, SimInfo& info); |
476 |
|
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