| 54 |
|
class LennardJonesInteractionType : public NonBondedInteractionType { |
| 55 |
|
|
| 56 |
|
public: |
| 57 |
< |
|
| 57 |
> |
|
| 58 |
|
LennardJonesInteractionType(RealType mySigma, RealType myEpsilon) { |
| 59 |
|
sigma = mySigma; |
| 60 |
< |
epsilon = myEpsilon; |
| 60 |
> |
epsilon = myEpsilon; |
| 61 |
|
} |
| 62 |
|
|
| 63 |
< |
virtual void tellFortran() { |
| 63 |
> |
virtual void tellFortran(int atid1, int atid2) { |
| 64 |
> |
mnmit.MNMInteractionType = MNM_REPULSIVEMORSE; |
| 65 |
> |
mnmit.metal_atid = atid1; |
| 66 |
> |
mnmit.nonmetal_atid = atid2; |
| 67 |
> |
mnmit.sigma = sigma; |
| 68 |
> |
mnmit.epsilon = epsilon; |
| 69 |
> |
|
| 70 |
> |
addMNMInteraction(&mnmit); |
| 71 |
|
} |
| 72 |
< |
|
| 72 |
> |
|
| 73 |
> |
|
| 74 |
|
private: |
| 75 |
< |
RealType sigma; |
| 76 |
< |
RealType epsilon; |
| 75 |
> |
RealType sigma; |
| 76 |
> |
RealType epsilon; |
| 77 |
|
}; |
| 78 |
|
} |
| 79 |
|
#endif |
