| 35 |
|
* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#ifndef VISITOR_ATOMDATA_HPP |
| 51 |
|
namespace OpenMD { |
| 52 |
|
|
| 53 |
|
struct AtomInfo { |
| 54 |
< |
AtomInfo() : hasCharge(false), hasVector(false) {} |
| 55 |
< |
|
| 54 |
> |
AtomInfo() : hasCharge(false), hasVector(false), hasVelocity(false), |
| 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 dipole; |
| 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{ |
