| 323 |
|
|
| 324 |
|
void setStatFileName(const std::string& fileName) { |
| 325 |
|
statFileName_ = fileName; |
| 326 |
+ |
} |
| 327 |
+ |
|
| 328 |
+ |
std::string getRestFileName() { |
| 329 |
+ |
return restFileName_; |
| 330 |
+ |
} |
| 331 |
+ |
|
| 332 |
+ |
void setRestFileName(const std::string& fileName) { |
| 333 |
+ |
restFileName_ = fileName; |
| 334 |
|
} |
| 335 |
|
|
| 336 |
|
/** |
| 408 |
|
void removeExcludePairs(Molecule* mol); |
| 409 |
|
|
| 410 |
|
|
| 403 |
– |
SelectionManager* getSelectionManager() { |
| 404 |
– |
return selectMan_; |
| 405 |
– |
} |
| 406 |
– |
|
| 411 |
|
/** Returns the unique atom types of local processor in an array */ |
| 412 |
|
std::set<AtomType*> getUniqueAtomTypes(); |
| 413 |
|
|
| 502 |
|
std::string finalConfigFileName_; |
| 503 |
|
std::string dumpFileName_; |
| 504 |
|
std::string statFileName_; |
| 505 |
< |
|
| 505 |
> |
std::string restFileName_; |
| 506 |
> |
|
| 507 |
|
double rcut_; /**< cutoff radius*/ |
| 508 |
|
double rsw_; /**< radius of switching function*/ |
| 509 |
|
|
| 510 |
|
bool fortranInitialized_; /**< flag indicate whether fortran side is initialized */ |
| 511 |
|
|
| 507 |
– |
SelectionManager* selectMan_; |
| 512 |
|
#ifdef IS_MPI |
| 513 |
|
//in Parallel version, we need MolToProc |
| 514 |
|
public: |
