--- trunk/src/io/Globals.cpp 2006/01/12 14:31:33 850 +++ trunk/src/io/Globals.cpp 2006/01/13 21:57:48 867 @@ -98,7 +98,6 @@ Globals::Globals() { DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod"); DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType"); - DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard"); DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true); DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false); DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false); @@ -130,7 +129,7 @@ void Globals::validate() { CheckParameter(ForceField, isNotEmpty()); CheckParameter(TargetTemp, isPositive()); - CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") ); + CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT") ); CheckParameter(Dt, isPositive()); CheckParameter(RunTime, isPositive()); CheckParameter(InitialConfig, isNotEmpty()); @@ -171,7 +170,6 @@ void Globals::validate() { CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL")); CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL")); //CheckParameter(StatFileFormat,); - //CheckParameter(MixingRule,); CheckParameter(OrthoBoxTolerance, isPositive()); CheckParameter(ThermIntDistSpringConst, isPositive()); CheckParameter(ThermIntThetaSpringConst, isPositive());