--- trunk/src/io/Globals.cpp 2005/10/17 03:06:29 674 +++ trunk/src/io/Globals.cpp 2005/11/02 20:36:25 710 @@ -121,8 +121,8 @@ Globals::Globals(){ DefineOptionalParameter(SurfaceTension, "surfaceTension"); DefineOptionalParameter(PrintPressureTensor, "printPressureTensor"); DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod"); + DefineOptionalParameter(ScreeningMethod, "screeningMethod"); DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); - DefineOptionalParameter(StatFileFormat, "statFileFormat"); DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard"); DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true); @@ -137,6 +137,8 @@ Globals::Globals(){ DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 1.5); DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0); DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); + DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY"); + } @@ -341,7 +343,6 @@ char* Globals::checkMe( void ){ CheckParameter(Ensemble, isEqualIgnoreCase(std::string("NVE")) || isEqualIgnoreCase(std::string("NVT")) || isEqualIgnoreCase(std::string("NPTi")) || isEqualIgnoreCase(std::string("NPTf"))|| isEqualIgnoreCase(std::string("NPTxyz")) ); - CheckParameter(Dt, isPositive()); CheckParameter(RunTime, isPositive()); CheckParameter(InitialConfig, isNotEmpty()); @@ -385,7 +386,8 @@ char* Globals::checkMe( void ){ CheckParameter(ThermIntThetaSpringConst, isPositive()); CheckParameter(ThermIntOmegaSpringConst, isPositive()); CheckParameter(SurfaceTension, isPositive()); - CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("UNDAMPED_WOLF")) || isEqualIgnoreCase(std::string("DAMPED_WOLF")) || isEqualIgnoreCase(std::string("REACTION_FIELD")) ); + CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase(std::string("NONE")) || isEqualIgnoreCase(std::string("SHIFTED_POTENTIAL")) || isEqualIgnoreCase(std::string("SHIFTED_FORCE")) || isEqualIgnoreCase(std::string("REACTION_FIELD"))); + CheckParameter(ScreeningMethod, isEqualIgnoreCase(std::string("UNDAMPED")) || isEqualIgnoreCase(std::string("DAMPED"))); CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL"))); //CheckParameter(StatFileFormat,); //CheckParameter(MixingRule,);