| 57 |
|
bool is_Dipole; |
| 58 |
|
bool is_SplitDipole; |
| 59 |
|
bool is_Quadrupole; |
| 60 |
< |
RealType charge; |
| 60 |
> |
bool is_Fluctuating; |
| 61 |
> |
RealType fixedCharge; |
| 62 |
> |
RealType hardness; |
| 63 |
> |
RealType electronegativity; |
| 64 |
> |
RealType slaterN; |
| 65 |
> |
RealType slaterZeta; |
| 66 |
|
RealType dipole_moment; |
| 67 |
|
RealType split_dipole_distance; |
| 68 |
|
Vector3d quadrupole_moments; |
| 69 |
|
}; |
| 70 |
< |
|
| 70 |
> |
|
| 71 |
|
enum ElectrostaticSummationMethod{ |
| 72 |
|
esm_HARD, |
| 73 |
|
esm_SWITCHING_FUNCTION, |
| 112 |
|
bool haveElectroSpline_; |
| 113 |
|
std::map<int, AtomType*> ElectrostaticList; |
| 114 |
|
std::map<AtomType*, ElectrostaticAtomData> ElectrostaticMap; |
| 115 |
+ |
map<pair<AtomType*, AtomType*>, CubicSpline*> Jij; /** coulomb integral */ |
| 116 |
|
SimInfo* info_; |
| 117 |
|
ForceField* forceField_; |
| 118 |
|
RealType cutoffRadius_; |
