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(); |