| 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). |
| 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 |
|
*/ |
| 48 |
|
namespace OpenMD { |
| 49 |
|
class RNEMDParameters : public DataHolder { |
| 50 |
|
DeclareParameter(UseRNEMD, bool); |
| 51 |
– |
DeclareParameter(ExchangeTime, RealType); |
| 52 |
– |
DeclareParameter(Nbins, int); |
| 53 |
– |
DeclareParameter(LogWidth, int); |
| 54 |
– |
DeclareParameter(ExchangeType, std::string); |
| 51 |
|
DeclareParameter(ObjectSelection, std::string); |
| 52 |
< |
DeclareParameter(TargetFlux, RealType); |
| 53 |
< |
DeclareParameter(TargetJzKE, RealType); |
| 54 |
< |
DeclareParameter(TargetJzpx, RealType); |
| 55 |
< |
DeclareParameter(TargetJzpy, RealType); |
| 56 |
< |
DeclareParameter(TargetJzpz, RealType); |
| 57 |
< |
DeclareParameter(BinShift, bool); |
| 58 |
< |
DeclareParameter(OutputTemperature, bool); |
| 59 |
< |
DeclareParameter(OutputXyzTemperature, bool); |
| 60 |
< |
DeclareParameter(OutputRotTemperature, bool); |
| 61 |
< |
DeclareParameter(OutputVx, bool); |
| 62 |
< |
DeclareParameter(OutputVy, bool); |
| 63 |
< |
DeclareParameter(OutputVz, bool); |
| 64 |
< |
DeclareParameter(OutputDen, bool); |
| 65 |
< |
DeclareParameter(OutputAh, bool); |
| 66 |
< |
|
| 52 |
> |
DeclareParameter(Method, std::string); |
| 53 |
> |
DeclareParameter(FluxType, std::string); |
| 54 |
> |
DeclareParameter(ExchangeTime, RealType); |
| 55 |
> |
DeclareParameter(KineticFlux, RealType); |
| 56 |
> |
DeclareParameter(MomentumFlux, RealType); |
| 57 |
> |
DeclareParameter(MomentumFluxVector, Vector3d); |
| 58 |
> |
DeclareParameter(AngularMomentumFlux, RealType); |
| 59 |
> |
DeclareParameter(AngularMomentumFluxVector, Vector3d); |
| 60 |
> |
DeclareParameter(SlabWidth, RealType); |
| 61 |
> |
DeclareParameter(SlabACenter, RealType); |
| 62 |
> |
DeclareParameter(SlabBCenter, RealType); |
| 63 |
> |
DeclareParameter(SphereARadius, RealType); |
| 64 |
> |
DeclareParameter(SphereBRadius, RealType); |
| 65 |
> |
DeclareParameter(SelectionA, std::string); |
| 66 |
> |
DeclareParameter(SelectionB, std::string); |
| 67 |
> |
DeclareParameter(CoordinateOrigin, Vector3d); |
| 68 |
> |
DeclareParameter(OutputFileName, std::string); |
| 69 |
> |
DeclareParameter(OutputBins, int); |
| 70 |
> |
DeclareParameter(OutputBinWidth, RealType); |
| 71 |
> |
DeclareParameter(OutputFields, std::string); |
| 72 |
|
public: |
| 73 |
|
RNEMDParameters(); |
| 74 |
|
virtual ~RNEMDParameters(); |
