| 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 */ |
| 562 |
< |
|
| 563 |
< |
bool calcBoxDipole_; /**< flag to indicate whether or not we calculate the simulation box dipole moment */ |
| 561 |
> |
bool fortranInitialized_; /**< flag indicate whether fortran side |
| 562 |
> |
is initialized */ |
| 563 |
> |
|
| 564 |
> |
bool calcBoxDipole_; /**< flag to indicate whether or not we calculate |
| 565 |
> |
the simulation box dipole moment */ |
| 566 |
> |
|
| 567 |
> |
bool useAtomicVirial_; /**< flag to indicate whether or not we use |
| 568 |
> |
Atomic Virials to calculate the pressure */ |
| 569 |
|
|
| 570 |
|
public: |
| 571 |
|
/** |
