| 413 |
|
SelectionManager* getSelectionManager() { |
| 414 |
|
return selectMan_; |
| 415 |
|
} |
| 416 |
+ |
|
| 417 |
+ |
/** Returns the unique atom types of local processor in an array */ |
| 418 |
+ |
std::set<AtomType*> getUniqueAtomTypes(); |
| 419 |
|
|
| 420 |
|
friend std::ostream& operator <<(std::ostream& o, SimInfo& info); |
| 418 |
– |
|
| 419 |
– |
private: |
| 421 |
|
|
| 422 |
+ |
void getCutoff(double& rcut, double& rsw); |
| 423 |
|
|
| 424 |
< |
/** Returns the unique atom types of local processor in an array */ |
| 423 |
< |
std::set<AtomType*> getUniqueAtomTypes(); |
| 424 |
> |
private: |
| 425 |
|
|
| 426 |
|
/** fill up the simtype struct*/ |
| 427 |
|
void setupSimType(); |
