| 71 |
|
//forward decalration |
| 72 |
|
class SnapshotManager; |
| 73 |
|
class Molecule; |
| 74 |
< |
|
| 74 |
> |
class SelectionManager; |
| 75 |
|
/** |
| 76 |
|
* @class SimInfo SimInfo.hpp "brains/SimInfo.hpp" |
| 77 |
|
* @brief As one of the heavy weight class of OOPSE, SimInfo |
| 408 |
|
*/ |
| 409 |
|
|
| 410 |
|
void removeExcludePairs(Molecule* mol); |
| 411 |
– |
|
| 412 |
– |
friend std::ostream& operator <<(std::ostream& o, SimInfo& info); |
| 413 |
– |
|
| 414 |
– |
private: |
| 411 |
|
|
| 412 |
< |
|
| 412 |
> |
|
| 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); |
| 421 |
|
|
| 422 |
+ |
void getCutoff(double& rcut, double& rsw); |
| 423 |
+ |
|
| 424 |
+ |
private: |
| 425 |
+ |
|
| 426 |
|
/** fill up the simtype struct*/ |
| 427 |
|
void setupSimType(); |
| 428 |
|
|
| 515 |
|
double rsw_; /**< radius of switching function*/ |
| 516 |
|
|
| 517 |
|
bool fortranInitialized_; /**< flag indicate whether fortran side is initialized */ |
| 518 |
< |
|
| 518 |
> |
|
| 519 |
> |
SelectionManager* selectMan_; |
| 520 |
|
#ifdef IS_MPI |
| 521 |
|
//in Parallel version, we need MolToProc |
| 522 |
|
public: |
| 549 |
|
* once. |
| 550 |
|
*/ |
| 551 |
|
std::vector<int> molToProcMap_; |
| 552 |
+ |
|
| 553 |
|
#endif |
| 554 |
|
|
| 555 |
|
}; |
