| 83 |
|
Electrostatic(); |
| 84 |
|
void setForceField(ForceField *ff) {forceField_ = ff;}; |
| 85 |
|
void addType(AtomType* atomType); |
| 86 |
< |
void calcForce(InteractionData idat); |
| 87 |
< |
void calcSkipCorrection(SkipCorrectionData skdat); |
| 88 |
< |
void calcSelfCorrection(SelfCorrectionData scdat); |
| 86 |
> |
virtual void calcForce(InteractionData idat); |
| 87 |
> |
virtual void calcSkipCorrection(SkipCorrectionData skdat); |
| 88 |
> |
virtual void calcSelfCorrection(SelfCorrectionData scdat); |
| 89 |
|
virtual string getName() {return name_;} |
| 90 |
+ |
virtual RealType getSuggestedCutoffRadius(AtomType* at1, AtomType* at2); |
| 91 |
|
|
| 92 |
|
void setElectrostaticCutoffRadius( RealType theECR, RealType theRSW ); |
| 93 |
|
void setElectrostaticSummationMethod( ElectrostaticSummationMethod esm ); |