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namespace OpenMD { |
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RNEMDParameters::RNEMDParameters() { |
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DefineOptionalParameterWithDefaultValue(UseRNEMD, "useRNEMD", false); |
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DefineOptionalParameterWithDefaultValue(ExchangeTime, "exchangeTime", 100.0); |
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DefineOptionalParameterWithDefaultValue(Nbins, "nBins", 16); |
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DefineOptionalParameterWithDefaultValue(LogWidth, "logWidth", 16); |
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DefineOptionalParameterWithDefaultValue(ExchangeType, "exchangeType", "KineticScale"); |
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DefineOptionalParameterWithDefaultValue(TargetFlux, "targetFlux", 0.0); |
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DefineOptionalParameterWithDefaultValue(TargetJzKE, "targetJzKE", 0.0); |
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DefineOptionalParameterWithDefaultValue(TargetJzpx, "targetJzpx", 0.0); |
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DefineOptionalParameterWithDefaultValue(TargetJzpy, "targetJzpy", 0.0); |
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DefineOptionalParameterWithDefaultValue(TargetJzpz, "targetJzpz", 0.0); |
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DefineOptionalParameterWithDefaultValue(ObjectSelection, "objectSelection", "select all"); |
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DefineOptionalParameterWithDefaultValue(BinShift, "binShift", false); |
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< |
DefineOptionalParameterWithDefaultValue(OutputTemperature, "outputTemperature", false); |
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< |
DefineOptionalParameterWithDefaultValue(OutputVx, "outputVx", false); |
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< |
DefineOptionalParameterWithDefaultValue(OutputVy, "outputVy", false); |
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< |
DefineOptionalParameterWithDefaultValue(OutputDen, "outputDen", false); |
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< |
DefineOptionalParameterWithDefaultValue(OutputAh, "outputAh", false); |
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< |
DefineOptionalParameterWithDefaultValue(OutputVz, "outputVz", false); |
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DefineOptionalParameterWithDefaultValue(OutputXyzTemperature, "outputXyzTemperature", false); |
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DefineOptionalParameterWithDefaultValue(OutputRotTemperature, "outputRotTemperature", false); |
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DefineOptionalParameterWithDefaultValue(Method, "method", "VSS"); |
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DefineOptionalParameter(FluxType, "fluxType"); |
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> |
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DefineOptionalParameterWithDefaultValue(ExchangeTime, "exchangeTime", 100.0); |
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DefineOptionalParameter(KineticFlux, "kineticFlux"); |
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> |
DefineOptionalParameter(MomentumFlux, "momentumFlux"); |
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DefineOptionalParameter(MomentumFluxVector, "momentumFluxVector"); |
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DefineOptionalParameter(SlabWidth, "slabWidth"); |
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DefineOptionalParameter(SlabACenter, "slabAcenter"); |
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DefineOptionalParameter(SlabBCenter, "slabBcenter"); |
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DefineOptionalParameter(OutputFileName, "outputFileName"); |
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DefineOptionalParameterWithDefaultValue(OutputBins, "outputBins", 20); |
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DefineOptionalParameter(OutputFields, "outputFields") |
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} |
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RNEMDParameters::~RNEMDParameters() { |
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void RNEMDParameters::validate() { |
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CheckParameter(ExchangeTime, isPositive()); |
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< |
CheckParameter(Nbins, isPositive() && isEven()); |
| 74 |
< |
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")); |
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CheckParameter(OutputBins, isPositive()); |
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> |
CheckParameter(Method, |
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isEqualIgnoreCase("swap") || |
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isEqualIgnoreCase("NIVS") || |
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isEqualIgnoreCase("VSS")); |
| 78 |
> |
CheckParameter(FluxType, |
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> |
isEqualIgnoreCase("KE") || |
| 80 |
> |
isEqualIgnoreCase("Px") || |
| 81 |
> |
isEqualIgnoreCase("Py") || |
| 82 |
> |
isEqualIgnoreCase("Pz") || |
| 83 |
> |
isEqualIgnoreCase("Pvector") || |
| 84 |
> |
isEqualIgnoreCase("KE+Px") || |
| 85 |
> |
isEqualIgnoreCase("KE+Py") || |
| 86 |
> |
isEqualIgnoreCase("KE+Pvector")); |
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} |
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| 89 |
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} |
