--- branches/development/src/io/Globals.cpp 2011/11/22 20:38:56 1665 +++ branches/development/src/io/Globals.cpp 2012/05/22 21:55:31 1715 @@ -118,9 +118,11 @@ Globals::Globals() { DefineOptionalParameterWithDefaultValue(CutoffMethod, "cutoffMethod", "SHIFTED_FORCE"); DefineOptionalParameterWithDefaultValue(ElectrostaticScreeningMethod, "electrostaticScreeningMethod", "DAMPED"); DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 80.0); - DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0); - DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0); - DefineOptionalParameterWithDefaultValue(OutputParticlePotential, "outputParticlePotential", 0); + DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", false); + DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", false); + DefineOptionalParameterWithDefaultValue(OutputParticlePotential, "outputParticlePotential", false); + DefineOptionalParameterWithDefaultValue(OutputElectricField, "outputElectricField", false); + DefineOptionalParameterWithDefaultValue(OutputFluctuatingCharges, "outputFluctuatingCharges", false); DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", 1.0); DefineOptionalParameterWithDefaultValue(StatFileFormat, "statFileFormat", "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY"); DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false); @@ -139,8 +141,12 @@ Globals::Globals() { DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in"); DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration, "useThermodynamicIntegration", false); DefineOptionalParameterWithDefaultValue(HULL_Method,"HULL_Method","Convex"); - - + DefineOptionalParameterWithDefaultValue(FlucQPropagator, "flucQ.propagator", "NVT"); + DefineOptionalParameterWithDefaultValue(FlucQFriction, "flucQ.friction", 1600.0); + DefineOptionalParameterWithDefaultValue(FlucQTolerance, "flucQ.tolerance", 1.0e-6); + DefineOptionalParameterWithDefaultValue(FlucQMaxIterations, "flucQ.maxIterations", 100); + DefineOptionalParameterWithDefaultValue(FlucQTargetTemp, "flucQ.targetTemp", 1.0e-6); + DefineOptionalParameterWithDefaultValue(FlucQtauThermostat, "flucQ.tauThermostat", 10.0); deprecatedKeywords_.insert("nComponents"); deprecatedKeywords_.insert("nZconstraints"); @@ -212,7 +218,12 @@ void Globals::validate() { CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale")); CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape")); CheckParameter(Alpha, isPositive()); - + CheckParameter(FlucQPropagator, isEqualIgnoreCase("NVT") || isEqualIgnoreCase("Langevin") || isEqualIgnoreCase("Minimizer") || isEqualIgnoreCase("Exact") ); + CheckParameter(FlucQFriction, isNonNegative()); + CheckParameter(FlucQTolerance, isPositive()); + CheckParameter(FlucQMaxIterations, isPositive()); + CheckParameter(FlucQTargetTemp, isNonNegative()); + CheckParameter(FlucQtauThermostat, isPositive()); for(std::vector::iterator i = components_.begin(); i != components_.end(); ++i) { if (!(*i)->findMoleculeStamp(moleculeStamps_)) {