--- trunk/src/io/Globals.cpp 2009/05/08 19:47:05 1341 +++ branches/development/src/io/Globals.cpp 2012/06/07 02:47:21 1749 @@ -1,24 +1,15 @@ /* - * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. + * Copyright (c) 2005, 2010 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a * non-exclusive, royalty free, license to use, modify and * redistribute this software in source and binary code form, provided * that the following conditions are met: * - * 1. Acknowledgement of the program authors must be made in any - * publication of scientific results based in part on use of the - * program. An acceptable form of acknowledgement is citation of - * the article in which the program was described (Matthew - * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher - * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented - * Parallel Simulation Engine for Molecular Dynamics," - * J. Comput. Chem. 26, pp. 252-271 (2005)) - * - * 2. Redistributions of source code must retain the above copyright + * 1. Redistributions of source code must retain the above copyright * notice, this list of conditions and the following disclaimer. * - * 3. Redistributions in binary form must reproduce the above copyright + * 2. Redistributions in binary form must reproduce the above copyright * notice, this list of conditions and the following disclaimer in the * documentation and/or other materials provided with the * distribution. @@ -37,6 +28,16 @@ * arising out of the use of or inability to use software, even if the * University of Notre Dame has been advised of the possibility of * such damages. + * + * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your + * research, please cite the appropriate papers when you publish your + * work. Good starting points are: + * + * [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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include @@ -49,8 +50,13 @@ #include "utils/MemoryUtils.hpp" #include "utils/simError.h" -namespace oopse { +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(MinimizerWriteFrq, "minimizerWriteFrq"); - DefineOptionalParameter(MinimizerStepSize, "minimizerStepSize"); - DefineOptionalParameter(MinimizerFTol, "minimizerFTol"); - DefineOptionalParameter(MinimizerGTol, "minimizerGTol"); - DefineOptionalParameter(MinimizerLSTol, "minimizerLSTol"); - DefineOptionalParameter(MinimizerLSMaxIter, "minimizerLSMaxIter"); DefineOptionalParameter(ZconsGap, "zconsGap"); DefineOptionalParameter(ZconsFixtime, "zconsFixtime"); DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD"); @@ -88,14 +86,11 @@ Globals::Globals() { DefineOptionalParameter(ForceFieldVariant, "forceFieldVariant"); DefineOptionalParameter(ForceFieldFileName, "forceFieldFileName"); DefineOptionalParameter(DampingAlpha, "dampingAlpha"); - DefineOptionalParameter(ThermIntDistSpringConst, "thermIntDistSpringConst"); - DefineOptionalParameter(ThermIntThetaSpringConst, "thermIntThetaSpringConst"); - DefineOptionalParameter(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst"); DefineOptionalParameter(SurfaceTension, "surfaceTension"); DefineOptionalParameter(PrintPressureTensor, "printPressureTensor"); + DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair"); DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance"); - DefineOptionalParameter(CutoffPolicy, "cutoffPolicy"); DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType"); DefineOptionalParameter(HydroPropFile, "HydroPropFile"); DefineOptionalParameter(Viscosity, "viscosity"); @@ -104,12 +99,13 @@ 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"); DefineOptionalParameter(MTM_Sigma, "MTM_Sigma"); DefineOptionalParameter(MTM_R, "MTM_R"); - + DefineOptionalParameter(Alpha, "alpha"); DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true); @@ -117,37 +113,48 @@ Globals::Globals() { DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", false); DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, "useInitialExtendedSystemState", false); DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, "orthoBoxTolerance", 1E-6); - DefineOptionalParameterWithDefaultValue(UseSolidThermInt, "useSolidThermInt", false); - DefineOptionalParameterWithDefaultValue(UseLiquidThermInt, "useLiquidThermInt", false); - DefineOptionalParameterWithDefaultValue(ThermIntDistSpringConst, "thermIntDistSpringConst", 6.0); - DefineOptionalParameterWithDefaultValue(ThermIntThetaSpringConst, "thermIntThetaSpringConst", 7.5); - DefineOptionalParameterWithDefaultValue(ThermIntOmegaSpringConst, "thermIntOmegaSpringConst", 13.5); - 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(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_swapTime, "RNEMD_swapTime", 100.0); - DefineOptionalParameterWithDefaultValue(RNEMD_nBins, "RNEMD_nBins", 16); - DefineOptionalParameterWithDefaultValue(RNEMD_swapType, "RNEMD_swapType", "Kinetic"); - DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all"); - + 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"); + deprecatedKeywords_.insert("thermIntDistSpringConst"); + deprecatedKeywords_.insert("thermIntThetaSpringConst"); + 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"); + } Globals::~Globals() { MemoryUtils::deletePointers(components_); MemoryUtils::deletePointers(zconstraints_); + MemoryUtils::deletePointers(restraints_); } void Globals::validate() { @@ -155,7 +162,7 @@ void Globals::validate() { CheckParameter(ForceField, isNotEmpty()); CheckParameter(TargetTemp, isPositive()); - CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPAT") || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") || isEqualIgnoreCase("NGT") || isEqualIgnoreCase("SMIPD")); + CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || isEqualIgnoreCase("NPTsz") || isEqualIgnoreCase("NPAT") || isEqualIgnoreCase("LANGEVINDYNAMICS") || isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") || isEqualIgnoreCase("NGT") || isEqualIgnoreCase("LANGEVINHULL") || isEqualIgnoreCase("LHULL") || isEqualIgnoreCase("SMIPD")); CheckParameter(Dt, isPositive()); CheckParameter(RunTime, isPositive()); CheckParameter(FinalConfig, isNotEmpty()); @@ -171,32 +178,18 @@ void Globals::validate() { CheckParameter(ZconsTime, isPositive()); CheckParameter(ZconsTol, isPositive()); CheckParameter(Seed, isPositive()); - CheckParameter(Minimizer, isEqualIgnoreCase("SD") || isEqualIgnoreCase("CG")); - CheckParameter(MinimizerMaxIter, isPositive()); - CheckParameter(MinimizerWriteFrq, 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(ThermIntDistSpringConst, isPositive()); - CheckParameter(ThermIntThetaSpringConst, isPositive()); - CheckParameter(ThermIntOmegaSpringConst, isPositive()); - 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(ThermIntDistSpringConst, isPositive()); - CheckParameter(ThermIntThetaSpringConst, isPositive()); - CheckParameter(ThermIntOmegaSpringConst, isPositive()); CheckParameter(DampingAlpha,isNonNegative()); CheckParameter(SkinThickness, isPositive()); CheckParameter(Viscosity, isNonNegative()); @@ -204,19 +197,18 @@ void Globals::validate() { CheckParameter(FrozenBufferRadius, isPositive()); CheckParameter(LangevinBufferRadius, isPositive()); CheckParameter(NeighborListNeighbors, isPositive()); - CheckParameter(RNEMD_swapTime, isPositive()); - CheckParameter(RNEMD_nBins, isPositive() && isEven()); - CheckParameter(RNEMD_swapType, isEqualIgnoreCase("Kinetic") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz")); - + 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_)) { std::ostringstream oss; oss << "Globals Error: can not find molecule stamp for component " << (*i)->getType() << std::endl; - throw OOPSEException(oss.str()); + throw OpenMDException(oss.str()); } } } - + bool Globals::addComponent(Component* comp) { components_.push_back(comp); return true; @@ -227,6 +219,35 @@ bool Globals::addZConsStamp(ZConsStamp* zcons) { return true; } +bool Globals::addRestraintStamp(RestraintStamp* rest) { + restraints_.push_back(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; @@ -238,7 +259,7 @@ bool Globals::addMoleculeStamp(MoleculeStamp* molStamp } else { std::ostringstream oss; oss << "Globals Error: Molecule Stamp " << molStamp->getName() << "appears multiple times\n"; - throw OOPSEException(oss.str()); + throw OpenMDException(oss.str()); } return ret; }