| 272 |
|
/** Returns system angular momentum */ |
| 273 |
|
Vector3d getAngularMomentum(); |
| 274 |
|
|
| 275 |
+ |
/** Returns volume of system as estimated by an ellipsoid defined by the radii of gyration*/ |
| 276 |
+ |
void getGyrationalVolume(RealType &vol); |
| 277 |
+ |
/** Overloaded version of gyrational volume that also returns det(I) so dV/dr can be calculated*/ |
| 278 |
+ |
void getGyrationalVolume(RealType &vol, RealType &detI); |
| 279 |
|
/** main driver function to interact with fortran during the initialization and molecule migration */ |
| 280 |
|
void update(); |
| 281 |
|
|
| 388 |
|
return calcBoxDipole_; |
| 389 |
|
} |
| 390 |
|
|
| 391 |
+ |
bool getUseAtomicVirial() { |
| 392 |
+ |
return useAtomicVirial_; |
| 393 |
+ |
} |
| 394 |
+ |
|
| 395 |
|
//below functions are just forward functions |
| 396 |
|
//To compose or to inherit is always a hot debate. In general, is-a relation need subclassing, in the |
| 397 |
|
//the other hand, has-a relation need composing. |
| 558 |
|
RealType rsw_; /**< radius of switching function*/ |
| 559 |
|
RealType rlist_; /**< neighbor list radius */ |
| 560 |
|
|
| 561 |
< |
bool fortranInitialized_; /**< flag indicate whether fortran side is initialized */ |
| 561 |
> |
bool ljsp_; /**< use shifted potential for LJ*/ |
| 562 |
> |
bool ljsf_; /**< use shifted force for LJ*/ |
| 563 |
|
|
| 564 |
< |
bool calcBoxDipole_; /**< flag to indicate whether or not we calculate the simulation box dipole moment */ |
| 564 |
> |
bool fortranInitialized_; /**< flag indicate whether fortran side |
| 565 |
> |
is initialized */ |
| 566 |
> |
|
| 567 |
> |
bool calcBoxDipole_; /**< flag to indicate whether or not we calculate |
| 568 |
> |
the simulation box dipole moment */ |
| 569 |
> |
|
| 570 |
> |
bool useAtomicVirial_; /**< flag to indicate whether or not we use |
| 571 |
> |
Atomic Virials to calculate the pressure */ |
| 572 |
|
|
| 573 |
|
public: |
| 574 |
|
/** |
| 589 |
|
//private: |
| 590 |
|
//std::vector<StuntDouble*> sdByGlobalIndex_; |
| 591 |
|
|
| 576 |
– |
#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 |
|
} |
| 597 |
– |
|
| 598 |
– |
|
| 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 |
|
|
| 611 |
– |
#endif |
| 624 |
|
|
| 625 |
|
}; |
| 626 |
|
|
