--- trunk/src/io/Globals.cpp 2006/04/25 02:09:01 945 +++ trunk/src/io/Globals.cpp 2006/08/24 17:42:35 1023 @@ -119,6 +119,7 @@ Globals::Globals() { DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY"); DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false); + DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, "accumulateBoxDipole", false); deprecatedKeywords_.insert("nComponents"); @@ -148,7 +149,7 @@ void Globals::validate() { CheckParameter(SwitchingRadius, isNonNegative()); CheckParameter(Dielectric, isPositive()); CheckParameter(ThermalTime, isNonNegative()); - CheckParameter(TargetPressure, isPositive()); + // CheckParameter(TargetPressure, isPositive()); CheckParameter(TauThermostat, isPositive()); CheckParameter(TauBarostat, isPositive()); CheckParameter(ZconsTime, isPositive()); @@ -164,14 +165,14 @@ void Globals::validate() { CheckParameter(MinimizerLSMaxIter, isPositive()); CheckParameter(ZconsGap, isPositive()); CheckParameter(ZconsFixtime, isPositive()); - CheckParameter(ThermodynamicIntegrationLambda, isPositive()); + CheckParameter(ThermodynamicIntegrationLambda, isNonNegative()); CheckParameter(ThermodynamicIntegrationK, isPositive()); CheckParameter(ForceFieldVariant, isNotEmpty()); CheckParameter(ForceFieldFileName, isNotEmpty()); CheckParameter(ThermIntDistSpringConst, isPositive()); CheckParameter(ThermIntThetaSpringConst, isPositive()); CheckParameter(ThermIntOmegaSpringConst, isPositive()); - CheckParameter(SurfaceTension, isNonNegative()); + // CheckParameter(SurfaceTension, isNonNegative()); 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"));