--- trunk/src/io/Globals.cpp 2011/05/11 15:25:39 1557 +++ trunk/src/io/Globals.cpp 2011/05/11 17:52:33 1559 @@ -131,6 +131,8 @@ Globals::Globals() { DefineOptionalParameterWithDefaultValue(RNEMD_exchangeType, "RNEMD_exchangeType", "KineticScale"); DefineOptionalParameterWithDefaultValue(RNEMD_targetFlux, "RNEMD_targetFlux", 0.0); DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all"); + DefineOptionalParameterWithDefaultValue(RNEMD_binShift, "RNEMD_binShift", false); + DefineOptionalParameterWithDefaultValue(RNEMD_outputDimensionalTemperature, "RNEMD_outputDimensionalTemperature", false); DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints", false); DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in"); DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration, "useThermodynamicIntegration", false); @@ -205,7 +207,7 @@ void Globals::validate() { CheckParameter(RNEMD_exchangeTime, isPositive()); CheckParameter(RNEMD_nBins, isPositive() && isEven()); CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale")); - CheckParameter(RNEMD_targetFlux, isNonNegative()); + //CheckParameter(RNEMD_targetFlux, isNonNegative()); CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape")); CheckParameter(Alpha, isPositive());