| 52 |
|
|
| 53 |
|
struct AtomInfo { |
| 54 |
|
AtomInfo() : hasCharge(false), hasVector(false), hasVelocity(false), |
| 55 |
< |
hasForce(false), pos(V3Zero), vec(V3Zero), vel(V3Zero), |
| 56 |
< |
frc(V3Zero), charge(0.0) {} |
| 55 |
> |
hasForce(false), hasElectricField(false), |
| 56 |
> |
pos(V3Zero), vec(V3Zero), vel(V3Zero), frc(V3Zero), |
| 57 |
> |
charge(0.0), eField(V3Zero) {} |
| 58 |
|
|
| 59 |
|
std::string atomTypeName; |
| 60 |
|
Vector3d pos; |
| 61 |
|
Vector3d vec; |
| 62 |
|
Vector3d vel; |
| 63 |
|
Vector3d frc; |
| 64 |
+ |
Vector3d eField; |
| 65 |
|
RealType charge; |
| 66 |
|
bool hasCharge; |
| 67 |
|
bool hasVector; |
| 68 |
|
bool hasVelocity; |
| 69 |
|
bool hasForce; |
| 70 |
+ |
bool hasElectricField; |
| 71 |
|
}; |
| 72 |
|
|
| 73 |
|
class AtomData : public GenericData{ |