| 83 |
|
bool shiftedForce; /**< shifted forces smoothly inside the cutoff? */ |
| 84 |
|
RealType* sw; /**< switching function value at rij */ |
| 85 |
|
int* topoDist; /**< topological distance between atoms */ |
| 86 |
+ |
bool excluded; /**< is this excluded from *direct* pairwise interactions? (some indirect interactions may still apply) */ |
| 87 |
|
RealType* vdwMult; /**< multiplier for van der Waals interactions */ |
| 88 |
|
RealType* electroMult; /**< multiplier for electrostatic interactions */ |
| 89 |
|
potVec* pot; /**< total potential */ |
| 103 |
|
RealType* frho2; /**< density functional at second atom */ |
| 104 |
|
RealType* dfrho1; /**< derivative of functional for atom 1 */ |
| 105 |
|
RealType* dfrho2; /**< derivative of functional for atom 2 */ |
| 106 |
< |
RealType* skippedCharge1; /**< charge skipped in pairwise interaction loop */ |
| 107 |
< |
RealType* skippedCharge2; /**< charge skipped in pairwise interaction loop */ |
| 106 |
> |
RealType* skippedCharge1; /**< charge skipped on atom1 in pairwise interaction loop with atom2 */ |
| 107 |
> |
RealType* skippedCharge2; /**< charge skipped on atom2 in pairwise interaction loop with atom1 */ |
| 108 |
|
}; |
| 109 |
|
|
| 110 |
|
/** |
| 161 |
|
public: |
| 162 |
|
ElectrostaticInteraction() : NonBondedInteraction() { } |
| 163 |
|
virtual ~ElectrostaticInteraction() {} |
| 163 |
– |
virtual void calcSkipCorrection(InteractionData &idat) = 0; |
| 164 |
|
virtual void calcSelfCorrection(SelfData &sdat) = 0; |
| 165 |
|
virtual InteractionFamily getFamily() {return ELECTROSTATIC_FAMILY;} |
| 166 |
|
}; |
