| 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). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
/** |
| 167 |
|
return nAtoms_; |
| 168 |
|
} |
| 169 |
|
|
| 170 |
+ |
/** Returns the number of effective cutoff groups on local processor */ |
| 171 |
+ |
unsigned int getNLocalCutoffGroups(); |
| 172 |
+ |
|
| 173 |
|
/** Returns the number of local bonds */ |
| 174 |
|
unsigned int getNBonds(){ |
| 175 |
|
return nBonds_; |
| 603 |
|
public: |
| 604 |
|
vector<RealType> getMassFactors() { return massFactors_; } |
| 605 |
|
|
| 606 |
< |
PairList getExcludedInteractions() { return excludedInteractions_; } |
| 607 |
< |
PairList getOneTwoInteractions() { return oneTwoInteractions_; } |
| 608 |
< |
PairList getOneThreeInteractions() { return oneThreeInteractions_; } |
| 609 |
< |
PairList getOneFourInteractions() { return oneFourInteractions_; } |
| 606 |
> |
PairList* getExcludedInteractions() { return &excludedInteractions_; } |
| 607 |
> |
PairList* getOneTwoInteractions() { return &oneTwoInteractions_; } |
| 608 |
> |
PairList* getOneThreeInteractions() { return &oneThreeInteractions_; } |
| 609 |
> |
PairList* getOneFourInteractions() { return &oneFourInteractions_; } |
| 610 |
|
|
| 611 |
|
private: |
| 608 |
– |
|
| 612 |
|
|
| 613 |
|
/// lists to handle atoms needing special treatment in the non-bonded interactions |
| 614 |
|
PairList excludedInteractions_; /**< atoms excluded from interacting with each other */ |
