91 |
|
DefineOptionalParameter(DampingAlpha, "dampingAlpha"); |
92 |
|
DefineOptionalParameter(SurfaceTension, "surfaceTension"); |
93 |
|
DefineOptionalParameter(PrintPressureTensor, "printPressureTensor"); |
94 |
+ |
DefineOptionalParameter(PrintHeatFlux, "printHeatFlux"); |
95 |
|
DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair"); |
96 |
|
DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance"); |
97 |
|
DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType"); |
144 |
|
DefineOptionalParameterWithDefaultValue(RNEMD_outputTemperature, "RNEMD_outputTemperature", false); |
145 |
|
DefineOptionalParameterWithDefaultValue(RNEMD_outputVx, "RNEMD_outputVx", false); |
146 |
|
DefineOptionalParameterWithDefaultValue(RNEMD_outputVy, "RNEMD_outputVy", false); |
147 |
+ |
// James put this in. |
148 |
+ |
DefineOptionalParameterWithDefaultValue(RNEMD_outputDen, "RNEMD_outputDen", false); |
149 |
+ |
DefineOptionalParameterWithDefaultValue(RNEMD_outputAh, "RNEMD_outputAh", false); |
150 |
+ |
DefineOptionalParameterWithDefaultValue(RNEMD_outputVz, "RNEMD_outputVz", false); |
151 |
|
DefineOptionalParameterWithDefaultValue(RNEMD_outputXyzTemperature, "RNEMD_outputXyzTemperature", false); |
152 |
|
DefineOptionalParameterWithDefaultValue(RNEMD_outputRotTemperature, "RNEMD_outputRotTemperature", false); |
153 |
|
|