--- trunk/src/io/Globals.cpp 2006/01/11 19:01:20 845 +++ 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(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf")) || isEqualIgnoreCase(std::string("NPTxyz")) ); + CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT") ); CheckParameter(Dt, isPositive()); CheckParameter(RunTime, isPositive()); CheckParameter(InitialConfig, isNotEmpty()); @@ -148,7 +147,7 @@ void Globals::validate() { CheckParameter(ZconsTime, isPositive()); CheckParameter(ZconsTol, isPositive()); CheckParameter(Seed, isPositive()); - CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG"))); + CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG")); CheckParameter(MinimizerMaxIter, isPositive()); CheckParameter(MinimizerWriteFrq, isPositive()); CheckParameter(MinimizerStepSize, isPositive()); @@ -166,12 +165,11 @@ void Globals::validate() { CheckParameter(ThermIntThetaSpringConst, isPositive()); CheckParameter(ThermIntOmegaSpringConst, isPositive()); CheckParameter(SurfaceTension, isPositive()); - CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || isEqualIgnoreCase(std::string("REACTION_FIELD"))); - CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED"))); - CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL"))); - CheckParameter(SwitchingFunctionType, isEqualIgnoreCase(std::string("CUBIC")) || isEqualIgnoreCase(std::string("FIFTH_ORDER_POLYNOMIAL"))); + CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD")); + CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED")); + 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());