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 |
|
*/ |
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(); |