--- branches/development/src/rnemd/RNEMDParameters.cpp 2012/05/31 12:25:30 1731 +++ branches/development/src/rnemd/RNEMDParameters.cpp 2012/08/07 18:26:40 1773 @@ -49,25 +49,20 @@ namespace OpenMD { namespace OpenMD { RNEMDParameters::RNEMDParameters() { DefineOptionalParameterWithDefaultValue(UseRNEMD, "useRNEMD", false); - DefineOptionalParameterWithDefaultValue(ExchangeTime, "exchangeTime", 100.0); - DefineOptionalParameterWithDefaultValue(Nbins, "nBins", 16); - DefineOptionalParameterWithDefaultValue(LogWidth, "logWidth", 16); - DefineOptionalParameterWithDefaultValue(ExchangeType, "exchangeType", "KineticScale"); - DefineOptionalParameterWithDefaultValue(TargetFlux, "targetFlux", 0.0); - DefineOptionalParameterWithDefaultValue(TargetJzKE, "targetJzKE", 0.0); - DefineOptionalParameterWithDefaultValue(TargetJzpx, "targetJzpx", 0.0); - DefineOptionalParameterWithDefaultValue(TargetJzpy, "targetJzpy", 0.0); - DefineOptionalParameterWithDefaultValue(TargetJzpz, "targetJzpz", 0.0); DefineOptionalParameterWithDefaultValue(ObjectSelection, "objectSelection", "select all"); - DefineOptionalParameterWithDefaultValue(BinShift, "binShift", false); - DefineOptionalParameterWithDefaultValue(OutputTemperature, "outputTemperature", false); - DefineOptionalParameterWithDefaultValue(OutputVx, "outputVx", false); - DefineOptionalParameterWithDefaultValue(OutputVy, "outputVy", false); - DefineOptionalParameterWithDefaultValue(OutputDen, "outputDen", false); - DefineOptionalParameterWithDefaultValue(OutputAh, "outputAh", false); - DefineOptionalParameterWithDefaultValue(OutputVz, "outputVz", false); - DefineOptionalParameterWithDefaultValue(OutputXyzTemperature, "outputXyzTemperature", false); - DefineOptionalParameterWithDefaultValue(OutputRotTemperature, "outputRotTemperature", false); + DefineOptionalParameterWithDefaultValue(Method, "method", "VSS"); + DefineOptionalParameter(FluxType, "fluxType"); + + DefineOptionalParameterWithDefaultValue(ExchangeTime, "exchangeTime", 100.0); + DefineOptionalParameter(KineticFlux, "kineticFlux"); + DefineOptionalParameter(MomentumFlux, "momentumFlux"); + DefineOptionalParameter(MomentumFluxVector, "momentumFluxVector"); + DefineOptionalParameter(SlabWidth, "slabWidth"); + DefineOptionalParameter(SlabACenter, "slabAcenter"); + DefineOptionalParameter(SlabBCenter, "slabBcenter"); + DefineOptionalParameter(OutputFileName, "outputFileName"); + DefineOptionalParameterWithDefaultValue(OutputBins, "outputBins", 20); + DefineOptionalParameter(OutputFields, "outputFields") } RNEMDParameters::~RNEMDParameters() { @@ -75,8 +70,20 @@ namespace OpenMD { void RNEMDParameters::validate() { CheckParameter(ExchangeTime, isPositive()); - CheckParameter(Nbins, isPositive() && isEven()); - CheckParameter(ExchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("KineticScaleVAM") || isEqualIgnoreCase("KineticScaleAM") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale") || isEqualIgnoreCase("ShiftScaleV") || isEqualIgnoreCase("ShiftScaleVAM")); + CheckParameter(OutputBins, isPositive()); + CheckParameter(Method, + isEqualIgnoreCase("swap") || + isEqualIgnoreCase("NIVS") || + isEqualIgnoreCase("VSS")); + CheckParameter(FluxType, + isEqualIgnoreCase("KE") || + isEqualIgnoreCase("Px") || + isEqualIgnoreCase("Py") || + isEqualIgnoreCase("Pz") || + isEqualIgnoreCase("Pvector") || + isEqualIgnoreCase("KE+Px") || + isEqualIgnoreCase("KE+Py") || + isEqualIgnoreCase("KE+Pvector")); } }