| 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" |
| 231 |
|
/** Returns the number of degrees of freedom */ |
| 232 |
|
int getNdf() { |
| 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 */ |
| 540 |
|
|
| 541 |
|
/// Degress of freedom |
| 542 |
|
int ndf_; /**< number of degress of freedom (excludes constraints) (LOCAL) */ |
| 543 |
+ |
int ndfLocal_; /**< number of degrees of freedom (LOCAL, excludes constraints) */ |
| 544 |
|
int fdf_local; /**< number of frozen degrees of freedom (LOCAL) */ |
| 545 |
|
int fdf_; /**< number of frozen degrees of freedom (GLOBAL) */ |
| 546 |
|
int ndfRaw_; /**< number of degress of freedom (includes constraints), (LOCAL) */ |
