--- trunk/src/io/Globals.cpp 2005/11/08 13:32:27 721 +++ trunk/src/io/Globals.cpp 2005/11/11 15:22:11 726 @@ -123,7 +123,7 @@ Globals::Globals(){ DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod"); DefineOptionalParameter(ElectrostaticScreeningMethod, "electrostaticScreeningMethod"); DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); - + DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType"); DefineOptionalParameterWithDefaultValue(MixingRule, "mixingRule", "standard"); DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true); DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false); @@ -136,7 +136,7 @@ Globals::Globals(){ DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5); DefineOptionalParameterWithDefaultValue(DampingAlpha, "dampingAlpha", 0.2); DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0); - DefineOptionalParameterWithDefaultValue(DumpForceVector, "dumpForceVector", 0); + DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0); DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY"); @@ -341,9 +341,11 @@ char* Globals::checkMe( void ){ CheckParameter(ForceField, isNotEmpty()); CheckParameter(NComponents,isPositive()); 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(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()); @@ -369,7 +371,8 @@ char* Globals::checkMe( void ){ CheckParameter(ZconsTol, isPositive()); //CheckParameter(ZconsForcePolicy,); CheckParameter(Seed, isPositive()); - CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || isEqualIgnoreCase(std::string("CG"))); + CheckParameter(Minimizer, isEqualIgnoreCase(std::string("SD")) || + isEqualIgnoreCase(std::string("CG"))); CheckParameter(MinimizerMaxIter, isPositive()); CheckParameter(MinimizerWriteFrq, isPositive()); CheckParameter(MinimizerStepSize, isPositive()); @@ -387,9 +390,20 @@ char* Globals::checkMe( void ){ 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(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(StatFileFormat,); //CheckParameter(MixingRule,); CheckParameter(OrthoBoxTolerance, isPositive());