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 |
|
|