65 |
|
DefineOptionalParameter(SwitchingRadius, "switchingRadius"); |
66 |
|
DefineOptionalParameter(TempSet, "tempSet"); |
67 |
|
DefineOptionalParameter(ThermalTime, "thermalTime"); |
68 |
< |
DefineOptionalParameter(TargetPressure, "targetPressure"); |
68 |
> |
DefineOptionalParameter(TargetPressure, "targetPressure"); |
69 |
|
DefineOptionalParameter(TauThermostat, "tauThermostat"); |
70 |
|
DefineOptionalParameter(TauBarostat, "tauBarostat"); |
71 |
|
DefineOptionalParameter(ZconsTime, "zconsTime"); |
93 |
|
DefineOptionalParameter(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst"); |
94 |
|
DefineOptionalParameter(SurfaceTension, "surfaceTension"); |
95 |
|
DefineOptionalParameter(PrintPressureTensor, "printPressureTensor"); |
96 |
+ |
DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair"); |
97 |
+ |
DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance"); |
98 |
|
DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); |
99 |
|
DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType"); |
100 |
|
DefineOptionalParameter(HydroPropFile, "HydroPropFile"); |
103 |
|
DefineOptionalParameter(FrozenBufferRadius, "frozenBufferRadius"); |
104 |
|
DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius"); |
105 |
|
DefineOptionalParameter(NeighborListNeighbors,"NeighborListNeighbors"); |
104 |
– |
DefineOptionalParameter(TempDepViscosityA,"tempDepViscosityA"); |
105 |
– |
DefineOptionalParameter(TempDepViscosityB,"tempDepViscosityB"); |
106 |
– |
DefineOptionalParameter(TempDepViscosityC,"tempDepViscosityC"); |
107 |
– |
DefineOptionalParameter(TempDepViscosityD,"tempDepViscosityD"); |
108 |
– |
|
106 |
|
|
107 |
+ |
|
108 |
|
DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true); |
109 |
+ |
DefineOptionalParameterWithDefaultValue(UseAtomicVirial, "useAtomicVirial", true); |
110 |
|
DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false); |
111 |
|
DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false); |
112 |
|
DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6); |