| 557 |
|
RealType rcut_; /**< cutoff radius*/ |
| 558 |
|
RealType rsw_; /**< radius of switching function*/ |
| 559 |
|
RealType rlist_; /**< neighbor list radius */ |
| 560 |
+ |
|
| 561 |
+ |
bool ljsp_; /**< use shifted potential for LJ*/ |
| 562 |
+ |
bool ljsf_; /**< use shifted force for LJ*/ |
| 563 |
|
|
| 564 |
|
bool fortranInitialized_; /**< flag indicate whether fortran side |
| 565 |
|
is initialized */ |
| 589 |
|
//private: |
| 590 |
|
//std::vector<StuntDouble*> sdByGlobalIndex_; |
| 591 |
|
|
| 589 |
– |
#ifdef IS_MPI |
| 592 |
|
//in Parallel version, we need MolToProc |
| 593 |
|
public: |
| 594 |
|
|
| 609 |
|
void setMolToProcMap(const std::vector<int>& molToProcMap) { |
| 610 |
|
molToProcMap_ = molToProcMap; |
| 611 |
|
} |
| 610 |
– |
|
| 611 |
– |
|
| 612 |
|
|
| 613 |
|
private: |
| 614 |
|
|
| 615 |
|
void setupFortranParallel(); |
| 616 |
|
|
| 617 |
|
/** |
| 618 |
< |
* The size of molToProcMap_ is equal to total number of molecules in the system. |
| 619 |
< |
* It maps a molecule to the processor on which it resides. it is filled by SimCreator once and only |
| 620 |
< |
* once. |
| 618 |
> |
* The size of molToProcMap_ is equal to total number of molecules |
| 619 |
> |
* in the system. It maps a molecule to the processor on which it |
| 620 |
> |
* resides. it is filled by SimCreator once and only once. |
| 621 |
|
*/ |
| 622 |
|
std::vector<int> molToProcMap_; |
| 623 |
|
|
| 624 |
– |
#endif |
| 624 |
|
|
| 625 |
|
}; |
| 626 |
|
|
