76 |
|
void setForceField(ForceField *ff) {forceField_ = ff;}; |
77 |
|
void addType(AtomType* atomType); |
78 |
|
void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType epsilon, RealType m, RealType n, RealType alpha); |
79 |
< |
void calcDensity(DensityData ddat); |
80 |
< |
void calcFunctional(FunctionalData fdat); |
81 |
< |
void calcForce(InteractionData idat); |
79 |
> |
void calcDensity(DensityData &ddat); |
80 |
> |
void calcFunctional(FunctionalData &fdat); |
81 |
> |
void calcForce(InteractionData &idat); |
82 |
|
virtual string getName() {return name_;} |
83 |
|
virtual RealType getSuggestedCutoffRadius(AtomType* at1, AtomType* at2); |
84 |
|
|