| 60 |
|
#include "math/Vector3.hpp" |
| 61 |
|
#include "math/SquareMatrix3.hpp" |
| 62 |
|
#include "types/MoleculeStamp.hpp" |
| 63 |
< |
#include "UseTheForce/ForceField.hpp" |
| 63 |
> |
#include "brains/ForceField.hpp" |
| 64 |
|
#include "utils/PropertyMap.hpp" |
| 65 |
|
#include "utils/LocalIndexManager.hpp" |
| 66 |
|
#include "nonbonded/SwitchingFunction.hpp" |
| 233 |
|
return ndf_ - getFdf(); |
| 234 |
|
} |
| 235 |
|
|
| 236 |
+ |
/** Returns the number of degrees of freedom (LOCAL) */ |
| 237 |
+ |
int getNdfLocal() { |
| 238 |
+ |
return ndfLocal_; |
| 239 |
+ |
} |
| 240 |
+ |
|
| 241 |
|
/** Returns the number of raw degrees of freedom */ |
| 242 |
|
int getNdfRaw() { |
| 243 |
|
return ndfRaw_; |
| 287 |
|
return simParams_; |
| 288 |
|
} |
| 289 |
|
|
| 285 |
– |
/** Returns the velocity of center of mass of the whole system.*/ |
| 286 |
– |
Vector3d getComVel(); |
| 287 |
– |
|
| 288 |
– |
/** Returns the center of the mass of the whole system.*/ |
| 289 |
– |
Vector3d getCom(); |
| 290 |
– |
/** Returns the center of the mass and Center of Mass velocity of |
| 291 |
– |
the whole system.*/ |
| 292 |
– |
void getComAll(Vector3d& com,Vector3d& comVel); |
| 293 |
– |
|
| 294 |
– |
/** Returns intertia tensor for the entire system and system |
| 295 |
– |
Angular Momentum.*/ |
| 296 |
– |
void getInertiaTensor(Mat3x3d &intertiaTensor,Vector3d &angularMomentum); |
| 297 |
– |
|
| 298 |
– |
/** Returns system angular momentum */ |
| 299 |
– |
Vector3d getAngularMomentum(); |
| 300 |
– |
|
| 301 |
– |
/** Returns volume of system as estimated by an ellipsoid defined |
| 302 |
– |
by the radii of gyration*/ |
| 303 |
– |
void getGyrationalVolume(RealType &vol); |
| 304 |
– |
/** Overloaded version of gyrational volume that also returns |
| 305 |
– |
det(I) so dV/dr can be calculated*/ |
| 306 |
– |
void getGyrationalVolume(RealType &vol, RealType &detI); |
| 307 |
– |
|
| 290 |
|
void update(); |
| 291 |
|
/** |
| 292 |
|
* Do final bookkeeping before Force managers need their data. |
| 517 |
|
|
| 518 |
|
/// Degress of freedom |
| 519 |
|
int ndf_; /**< number of degress of freedom (excludes constraints) (LOCAL) */ |
| 520 |
+ |
int ndfLocal_; /**< number of degrees of freedom (LOCAL, excludes constraints) */ |
| 521 |
|
int fdf_local; /**< number of frozen degrees of freedom (LOCAL) */ |
| 522 |
|
int fdf_; /**< number of frozen degrees of freedom (GLOBAL) */ |
| 523 |
|
int ndfRaw_; /**< number of degress of freedom (includes constraints), (LOCAL) */ |
