--- branches/development/src/rnemd/RNEMDParameters.cpp 2013/02/20 15:39:39 1850 +++ branches/development/src/rnemd/RNEMDParameters.cpp 2013/03/28 20:54:06 1854 @@ -57,12 +57,21 @@ namespace OpenMD { DefineOptionalParameter(KineticFlux, "kineticFlux"); DefineOptionalParameter(MomentumFlux, "momentumFlux"); DefineOptionalParameter(MomentumFluxVector, "momentumFluxVector"); + DefineOptionalParameter(AngularMomentumFlux, "angularMomentumFlux"); + DefineOptionalParameter(AngularMomentumFluxVector, + "angularMomentumFluxVector"); DefineOptionalParameter(SlabWidth, "slabWidth"); DefineOptionalParameter(SlabACenter, "slabAcenter"); DefineOptionalParameter(SlabBCenter, "slabBcenter"); + DefineOptionalParameter(SphereARadius, "sphereAradius"); + DefineOptionalParameter(SphereBRadius, "sphereBradius"); + DefineOptionalParameter(SelectionA, "selectionA"); + DefineOptionalParameter(SelectionB, "selectionB"); + DefineOptionalParameter(CoordinateOrigin, "coordinateOrigin"); DefineOptionalParameter(OutputFileName, "outputFileName"); DefineOptionalParameterWithDefaultValue(OutputBins, "outputBins", 20); - DefineOptionalParameter(OutputFields, "outputFields") + DefineOptionalParameterWithDefaultValue(OutputBinWidth, "outputBinWidth", 2.0); + DefineOptionalParameter(OutputFields, "outputFields"); } RNEMDParameters::~RNEMDParameters() { @@ -71,19 +80,29 @@ namespace OpenMD { void RNEMDParameters::validate() { CheckParameter(ExchangeTime, isPositive()); CheckParameter(OutputBins, isPositive()); + CheckParameter(OutputBinWidth, isPositive()); CheckParameter(Method, isEqualIgnoreCase("swap") || isEqualIgnoreCase("NIVS") || isEqualIgnoreCase("VSS")); CheckParameter(FluxType, - isEqualIgnoreCase("KE") || + isEqualIgnoreCase("KE") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || + isEqualIgnoreCase("Lx") || + isEqualIgnoreCase("Ly") || + isEqualIgnoreCase("Lz") || isEqualIgnoreCase("Pvector") || + isEqualIgnoreCase("Lvector") || isEqualIgnoreCase("KE+Px") || isEqualIgnoreCase("KE+Py") || - isEqualIgnoreCase("KE+Pvector")); + isEqualIgnoreCase("KE+Lx") || + isEqualIgnoreCase("KE+Ly") || + isEqualIgnoreCase("KE+Lz") || + isEqualIgnoreCase("KE+Pvector") || + isEqualIgnoreCase("KE+Lvector") + ); } }