| 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 |
|
|
