94 |
|
* @param simParams |
95 |
|
* @note |
96 |
|
*/ |
97 |
< |
SimInfo(std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs, ForceField* ff, Globals* simParams); |
97 |
> |
SimInfo(MakeStamps* stamps, std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs, ForceField* ff, Globals* simParams); |
98 |
|
virtual ~SimInfo(); |
99 |
|
|
100 |
|
/** |
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 |
|
/** |
337 |
|
* Sets GlobalGroupMembership |
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 |
|
|
440 |
|
*/ |
441 |
|
void addMoleculeStamp(MoleculeStamp* molStamp, int nmol); |
442 |
|
|
443 |
+ |
MakeStamps* stamps_; |
444 |
|
ForceField* forceField_; |
445 |
|
Globals* simParams_; |
446 |
|
|
503 |
|
std::string finalConfigFileName_; |
504 |
|
std::string dumpFileName_; |
505 |
|
std::string statFileName_; |
506 |
< |
|
506 |
> |
std::string restFileName_; |
507 |
> |
|
508 |
|
double rcut_; /**< cutoff radius*/ |
509 |
|
double rsw_; /**< radius of switching function*/ |
510 |
|
|
511 |
|
bool fortranInitialized_; /**< flag indicate whether fortran side is initialized */ |
512 |
|
|
507 |
– |
SelectionManager* selectMan_; |
513 |
|
#ifdef IS_MPI |
514 |
|
//in Parallel version, we need MolToProc |
515 |
|
public: |