| 75 |
|
void setForceField(ForceField *ff) {forceField_ = ff;}; |
| 76 |
|
void addType(AtomType* atomType); |
| 77 |
|
void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType dr, int nr, std::vector<RealType> phiAB); |
| 78 |
< |
void calcDensity(DensityData ddat); |
| 79 |
< |
void calcFunctional(FunctionalData fdat); |
| 80 |
< |
void calcForce(InteractionData idat); |
| 78 |
> |
void calcDensity(DensityData &ddat); |
| 79 |
> |
void calcFunctional(FunctionalData &fdat); |
| 80 |
> |
void calcForce(InteractionData &idat); |
| 81 |
|
virtual string getName() { return name_; } |
| 82 |
|
virtual RealType getSuggestedCutoffRadius(AtomType* at1, AtomType* at2); |
| 83 |
|
|