--- trunk/src/io/Globals.cpp 2012/03/16 21:18:27 1698 +++ trunk/src/io/Globals.cpp 2012/08/22 02:28:28 1782 @@ -36,7 +36,8 @@ * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). - * [4] Vardeman & Gezelter, in progress (2009). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include @@ -51,6 +52,11 @@ Globals::Globals() { namespace OpenMD { Globals::Globals() { + + flucQpars_ = new FluctuatingChargeParameters(); + rnemdPars_ = new RNEMDParameters(); + minimizerPars_ = new MinimizerParameters(); + DefineParameter(ForceField, "forceField") DefineOptionalParameter(TargetTemp, "targetTemp"); @@ -72,14 +78,6 @@ Globals::Globals() { DefineOptionalParameter(ZconsTol, "zconsTol"); DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy"); DefineOptionalParameter(Seed, "seed"); - DefineOptionalParameter(Minimizer, "minimizer"); - DefineOptionalParameter(MinimizerMaxIter,"minimizerMaxIter"); - DefineOptionalParameter(MinimizerWriteFreq, "minimizerWriteFreq"); - DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize"); - DefineOptionalParameter(MinimizerFTol, "minimizerFTol"); - DefineOptionalParameter(MinimizerGTol, "minimizerGTol"); - DefineOptionalParameter(MinimizerLSTol, "minimizerLSTol"); - DefineOptionalParameter(MinimizerLSMaxIter, "minimizerLSMaxIter"); DefineOptionalParameter(ZconsGap, "zconsGap"); DefineOptionalParameter(ZconsFixtime, "zconsFixtime"); DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD"); @@ -90,9 +88,10 @@ Globals::Globals() { DefineOptionalParameter(DampingAlpha, "dampingAlpha"); DefineOptionalParameter(SurfaceTension, "surfaceTension"); DefineOptionalParameter(PrintPressureTensor, "printPressureTensor"); + DefineOptionalParameter(ElectricField, "electricField"); + DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair"); DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance"); - DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType"); DefineOptionalParameter(HydroPropFile, "HydroPropFile"); DefineOptionalParameter(Viscosity, "viscosity"); @@ -101,6 +100,7 @@ Globals::Globals() { DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius"); DefineOptionalParameter(NeighborListNeighbors,"NeighborListNeighbors"); DefineOptionalParameter(UseMultipleTemperatureMethod, "useMultipleTemperatureMethod"); + DefineOptionalParameter(ElectrostaticSummationMethod, "electrostaticSummationMethod"); DefineOptionalParameter(MTM_Ce, "MTM_Ce"); DefineOptionalParameter(MTM_G, "MTM_G"); DefineOptionalParameter(MTM_Io, "MTM_Io"); @@ -114,40 +114,25 @@ Globals::Globals() { DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false); DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false); DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6); - DefineOptionalParameterWithDefaultValue(ElectrostaticSummationMethod, "electrostaticSummationMethod", "SHIFTED_FORCE"); + DefineOptionalParameterWithDefaultValue(CutoffMethod, "cutoffMethod", "SHIFTED_FORCE"); DefineOptionalParameterWithDefaultValue(ElectrostaticScreeningMethod, "electrostaticScreeningMethod", "DAMPED"); - DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 78.5); - DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", 0); - DefineOptionalParameterWithDefaultValue(OutputForceVector, "outputForceVector", 0); - DefineOptionalParameterWithDefaultValue(OutputParticlePotential, "outputParticlePotential", 0); + DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 80.0); + DefineOptionalParameterWithDefaultValue(CompressDumpFile, "compressDumpFile", false); + DefineOptionalParameterWithDefaultValue(PrintHeatFlux, "printHeatFlux", 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); DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, "accumulateBoxDipole", false); - DefineOptionalParameterWithDefaultValue(UseRNEMD, "useRNEMD", false); - DefineOptionalParameterWithDefaultValue(RNEMD_exchangeTime, "RNEMD_exchangeTime", 100.0); - DefineOptionalParameterWithDefaultValue(RNEMD_nBins, "RNEMD_nBins", 16); - DefineOptionalParameterWithDefaultValue(RNEMD_logWidth, "RNEMD_logWidth", 16); - DefineOptionalParameterWithDefaultValue(RNEMD_exchangeType, "RNEMD_exchangeType", "KineticScale"); - DefineOptionalParameterWithDefaultValue(RNEMD_targetFlux, "RNEMD_targetFlux", 0.0); - DefineOptionalParameterWithDefaultValue(RNEMD_targetJzKE, "RNEMD_targetJzKE", 0.0); - DefineOptionalParameterWithDefaultValue(RNEMD_targetJzpx, "RNEMD_targetJzpx", 0.0); - DefineOptionalParameterWithDefaultValue(RNEMD_targetJzpy, "RNEMD_targetJzpy", 0.0); - DefineOptionalParameterWithDefaultValue(RNEMD_targetJzpz, "RNEMD_targetJzpz", 0.0); - DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all"); - DefineOptionalParameterWithDefaultValue(RNEMD_binShift, "RNEMD_binShift", false); - DefineOptionalParameterWithDefaultValue(RNEMD_outputTemperature, "RNEMD_outputTemperature", false); - DefineOptionalParameterWithDefaultValue(RNEMD_outputVx, "RNEMD_outputVx", false); - DefineOptionalParameterWithDefaultValue(RNEMD_outputVy, "RNEMD_outputVy", false); - DefineOptionalParameterWithDefaultValue(RNEMD_outputXyzTemperature, "RNEMD_outputXyzTemperature", false); - DefineOptionalParameterWithDefaultValue(RNEMD_outputRotTemperature, "RNEMD_outputRotTemperature", false); DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints", false); DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in"); DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration, "useThermodynamicIntegration", false); DefineOptionalParameterWithDefaultValue(HULL_Method,"HULL_Method","Convex"); - deprecatedKeywords_.insert("nComponents"); deprecatedKeywords_.insert("nZconstraints"); deprecatedKeywords_.insert("initialConfig"); @@ -156,6 +141,14 @@ Globals::Globals() { deprecatedKeywords_.insert("thermIntOmegaSpringConst"); deprecatedKeywords_.insert("useSolidThermInt"); deprecatedKeywords_.insert("useLiquidThermInt"); + deprecatedKeywords_.insert("minimizerMaxIter"); + deprecatedKeywords_.insert("minimizerWriteFreq"); + deprecatedKeywords_.insert("minimizerStepSize"); + deprecatedKeywords_.insert("minimizerFTol"); + deprecatedKeywords_.insert("minimizerGTol"); + deprecatedKeywords_.insert("minimizerLSTol"); + deprecatedKeywords_.insert("minimizerLSMaxIter"); + } @@ -186,25 +179,17 @@ void Globals::validate() { CheckParameter(ZconsTime, isPositive()); CheckParameter(ZconsTol, isPositive()); CheckParameter(Seed, isPositive()); - CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG")); - CheckParameter(MinimizerMaxIter, isPositive()); - CheckParameter(MinimizerWriteFreq, isPositive()); - CheckParameter(MinimizerStepSize, isPositive()); - CheckParameter(MinimizerFTol, isPositive()); - CheckParameter(MinimizerGTol, isPositive()); - CheckParameter(MinimizerLSTol, isPositive()); - CheckParameter(MinimizerLSMaxIter, isPositive()); CheckParameter(ZconsGap, isPositive()); CheckParameter(ZconsFixtime, isPositive()); CheckParameter(ThermodynamicIntegrationLambda, isNonNegative()); CheckParameter(ThermodynamicIntegrationK, isPositive()); CheckParameter(ForceFieldVariant, isNotEmpty()); CheckParameter(ForceFieldFileName, isNotEmpty()); - CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD")); - CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED")); + CheckParameter(CutoffMethod, isEqualIgnoreCase("HARD") || isEqualIgnoreCase("SWITCHED") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE")); CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || isEqualIgnoreCase("MAX") || isEqualIgnoreCase("TRADITIONAL")); + CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || isEqualIgnoreCase("HARD") || isEqualIgnoreCase("SWITCHED") || isEqualIgnoreCase("SHIFTED_POTENTIAL") || isEqualIgnoreCase("SHIFTED_FORCE") || isEqualIgnoreCase("REACTION_FIELD")); + CheckParameter(ElectrostaticScreeningMethod, isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED")); CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL")); - //CheckParameter(StatFileFormat,); CheckParameter(OrthoBoxTolerance, isPositive()); CheckParameter(DampingAlpha,isNonNegative()); CheckParameter(SkinThickness, isPositive()); @@ -213,13 +198,8 @@ void Globals::validate() { CheckParameter(FrozenBufferRadius, isPositive()); CheckParameter(LangevinBufferRadius, isPositive()); CheckParameter(NeighborListNeighbors, isPositive()); - CheckParameter(RNEMD_exchangeTime, isPositive()); - CheckParameter(RNEMD_nBins, isPositive() && isEven()); - CheckParameter(RNEMD_exchangeType, isEqualIgnoreCase("KineticSwap") || isEqualIgnoreCase("KineticScale") || isEqualIgnoreCase("KineticScaleVAM") || isEqualIgnoreCase("KineticScaleAM") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz") || isEqualIgnoreCase("PxScale") || isEqualIgnoreCase("PyScale") || isEqualIgnoreCase("PzScale") || isEqualIgnoreCase("ShiftScaleV") || isEqualIgnoreCase("ShiftScaleVAM")); - //CheckParameter(RNEMD_targetFlux, isNonNegative()); CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || isEqualIgnoreCase("AlphaShape")); CheckParameter(Alpha, isPositive()); - for(std::vector::iterator i = components_.begin(); i != components_.end(); ++i) { if (!(*i)->findMoleculeStamp(moleculeStamps_)) { @@ -229,7 +209,7 @@ void Globals::validate() { } } } - + bool Globals::addComponent(Component* comp) { components_.push_back(comp); return true; @@ -245,6 +225,30 @@ bool Globals::addRestraintStamp(RestraintStamp* rest) return true; } +bool Globals::addFluctuatingChargeParameters(FluctuatingChargeParameters* fqp) { + if (flucQpars_ != NULL) + delete flucQpars_; + + flucQpars_ = fqp; + return true; +} + +bool Globals::addRNEMDParameters(RNEMDParameters* rnemdPars) { + if (rnemdPars_ != NULL) + delete rnemdPars_; + + rnemdPars_ = rnemdPars; + return true; +} + +bool Globals::addMinimizerParameters(MinimizerParameters* miniPars) { + if (minimizerPars_ != NULL) + delete minimizerPars_; + + minimizerPars_ = miniPars; + return true; +} + bool Globals::addMoleculeStamp(MoleculeStamp* molStamp) { std::string molStampName = molStamp->getName(); std::map::iterator i;