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: |