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/* |
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* Copyright (c) 2005, 2010 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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|
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#include <stdlib.h> |
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#include <stdio.h> |
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#include <string.h> |
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#include <string> |
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|
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#include "io/Globals.hpp" |
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#include "io/ParamConstraint.hpp" |
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#include "utils/MemoryUtils.hpp" |
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#include "utils/simError.h" |
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|
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namespace OpenMD { |
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Globals::Globals() { |
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|
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flucQpars_ = new FluctuatingChargeParameters(); |
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rnemdPars_ = new RNEMDParameters(); |
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minimizerPars_ = new MinimizerParameters(); |
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|
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DefineParameter(ForceField, "forceField"); |
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|
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DefineOptionalParameter(TargetTemp, "targetTemp"); |
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DefineOptionalParameter(Ensemble, "ensemble"); |
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DefineOptionalParameter(Dt, "dt"); |
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DefineOptionalParameter(RunTime, "runTime"); |
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DefineOptionalParameter(FinalConfig, "finalConfig"); |
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DefineOptionalParameter(SampleTime, "sampleTime"); |
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DefineOptionalParameter(ResetTime, "resetTime"); |
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DefineOptionalParameter(StatusTime, "statusTime"); |
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DefineOptionalParameter(CutoffRadius, "cutoffRadius"); |
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DefineOptionalParameter(SwitchingRadius, "switchingRadius"); |
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DefineOptionalParameter(TempSet, "tempSet"); |
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DefineOptionalParameter(ThermalTime, "thermalTime"); |
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DefineOptionalParameter(TargetPressure, "targetPressure"); |
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DefineOptionalParameter(TauThermostat, "tauThermostat"); |
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DefineOptionalParameter(TauBarostat, "tauBarostat"); |
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DefineOptionalParameter(ZconsTime, "zconsTime"); |
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DefineOptionalParameter(ZconsTol, "zconsTol"); |
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DefineOptionalParameter(ZconsForcePolicy, "zconsForcePolicy"); |
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DefineOptionalParameter(Seed, "seed"); |
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DefineOptionalParameter(ZconsGap, "zconsGap"); |
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DefineOptionalParameter(ZconsFixtime, "zconsFixtime"); |
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DefineOptionalParameter(ZconsUsingSMD, "zconsUsingSMD"); |
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DefineOptionalParameter(ThermodynamicIntegrationLambda, |
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"thermodynamicIntegrationLambda"); |
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DefineOptionalParameter(ThermodynamicIntegrationK, |
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"thermodynamicIntegrationK"); |
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DefineOptionalParameter(ForceFieldVariant, "forceFieldVariant"); |
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DefineOptionalParameter(ForceFieldFileName, "forceFieldFileName"); |
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DefineOptionalParameter(DampingAlpha, "dampingAlpha"); |
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DefineOptionalParameter(SurfaceTension, "surfaceTension"); |
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DefineOptionalParameter(PrintPressureTensor, "printPressureTensor"); |
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DefineOptionalParameter(ElectricField, "electricField"); |
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|
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DefineOptionalParameter(TaggedAtomPair, "taggedAtomPair"); |
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DefineOptionalParameter(PrintTaggedPairDistance, "printTaggedPairDistance"); |
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DefineOptionalParameter(SwitchingFunctionType, "switchingFunctionType"); |
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DefineOptionalParameter(HydroPropFile, "HydroPropFile"); |
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DefineOptionalParameter(Viscosity, "viscosity"); |
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DefineOptionalParameter(BeadSize, "beadSize"); |
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DefineOptionalParameter(FrozenBufferRadius, "frozenBufferRadius"); |
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DefineOptionalParameter(LangevinBufferRadius, "langevinBufferRadius"); |
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DefineOptionalParameter(NeighborListNeighbors,"NeighborListNeighbors"); |
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DefineOptionalParameter(UseMultipleTemperatureMethod, |
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"useMultipleTemperatureMethod"); |
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DefineOptionalParameter(ElectrostaticSummationMethod, |
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"electrostaticSummationMethod"); |
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DefineOptionalParameter(MTM_Ce, "MTM_Ce"); |
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DefineOptionalParameter(MTM_G, "MTM_G"); |
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DefineOptionalParameter(MTM_Io, "MTM_Io"); |
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DefineOptionalParameter(MTM_Sigma, "MTM_Sigma"); |
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DefineOptionalParameter(MTM_R, "MTM_R"); |
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DefineOptionalParameter(Alpha, "alpha"); |
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|
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|
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DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, |
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"usePeriodicBoundaryConditions", |
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true); |
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DefineOptionalParameterWithDefaultValue(UseAtomicVirial, "useAtomicVirial", |
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true); |
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DefineOptionalParameterWithDefaultValue(UseLongRangeCorrections, |
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"useLongRangeCorrections", true); |
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DefineOptionalParameterWithDefaultValue(UseInitalTime, "useInitialTime", |
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false); |
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DefineOptionalParameterWithDefaultValue(UseIntialExtendedSystemState, |
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"useInitialExtendedSystemState", |
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false); |
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DefineOptionalParameterWithDefaultValue(OrthoBoxTolerance, |
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"orthoBoxTolerance", 1E-6); |
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DefineOptionalParameterWithDefaultValue(CutoffMethod, "cutoffMethod", |
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"SHIFTED_FORCE"); |
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DefineOptionalParameterWithDefaultValue(ElectrostaticScreeningMethod, |
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"electrostaticScreeningMethod", |
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"DAMPED"); |
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DefineOptionalParameterWithDefaultValue(Dielectric, "dielectric", 80.0); |
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DefineOptionalParameterWithDefaultValue(CompressDumpFile, |
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"compressDumpFile", false); |
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DefineOptionalParameterWithDefaultValue(PrintHeatFlux, "printHeatFlux", |
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false); |
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DefineOptionalParameterWithDefaultValue(OutputForceVector, |
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"outputForceVector", false); |
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DefineOptionalParameterWithDefaultValue(OutputParticlePotential, |
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"outputParticlePotential", false); |
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DefineOptionalParameterWithDefaultValue(OutputElectricField, |
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"outputElectricField", false); |
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DefineOptionalParameterWithDefaultValue(OutputFluctuatingCharges, |
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"outputFluctuatingCharges", false); |
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DefineOptionalParameterWithDefaultValue(SkinThickness, "skinThickness", |
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1.0); |
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DefineOptionalParameterWithDefaultValue(StatFileFormat, |
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"statFileFormat", |
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"TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY"); |
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DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, |
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"useSphericalBoundaryConditions", |
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false); |
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DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, |
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"accumulateBoxDipole", false); |
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DefineOptionalParameterWithDefaultValue(UseRestraints, "useRestraints", |
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false); |
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DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", |
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"idealCrystal.in"); |
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DefineOptionalParameterWithDefaultValue(UseThermodynamicIntegration, |
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"useThermodynamicIntegration", |
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false); |
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DefineOptionalParameterWithDefaultValue(HULL_Method,"HULL_Method","Convex"); |
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|
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deprecatedKeywords_.insert("nComponents"); |
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deprecatedKeywords_.insert("nZconstraints"); |
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deprecatedKeywords_.insert("initialConfig"); |
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deprecatedKeywords_.insert("thermIntDistSpringConst"); |
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deprecatedKeywords_.insert("thermIntThetaSpringConst"); |
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deprecatedKeywords_.insert("thermIntOmegaSpringConst"); |
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deprecatedKeywords_.insert("useSolidThermInt"); |
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deprecatedKeywords_.insert("useLiquidThermInt"); |
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deprecatedKeywords_.insert("minimizerMaxIter"); |
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deprecatedKeywords_.insert("minimizerWriteFreq"); |
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deprecatedKeywords_.insert("minimizerStepSize"); |
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deprecatedKeywords_.insert("minimizerFTol"); |
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deprecatedKeywords_.insert("minimizerGTol"); |
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deprecatedKeywords_.insert("minimizerLSTol"); |
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deprecatedKeywords_.insert("minimizerLSMaxIter"); |
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|
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|
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} |
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|
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Globals::~Globals() { |
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MemoryUtils::deletePointers(components_); |
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MemoryUtils::deletePointers(zconstraints_); |
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MemoryUtils::deletePointers(restraints_); |
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} |
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|
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void Globals::validate() { |
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DataHolder::validate(); |
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|
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CheckParameter(ForceField, isNotEmpty()); |
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CheckParameter(TargetTemp, isPositive()); |
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CheckParameter(Ensemble, isEqualIgnoreCase("NVE") || |
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isEqualIgnoreCase("NVT") || isEqualIgnoreCase("NPTi") || |
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isEqualIgnoreCase("NPTf") || isEqualIgnoreCase("NPTxyz") || |
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isEqualIgnoreCase("NPTsz") || isEqualIgnoreCase("NPAT") || |
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isEqualIgnoreCase("LANGEVINDYNAMICS") || |
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isEqualIgnoreCase("LD") || isEqualIgnoreCase("NPRT") || |
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isEqualIgnoreCase("NPGT") || isEqualIgnoreCase("NGammaT") || |
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isEqualIgnoreCase("NGT") || |
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isEqualIgnoreCase("LANGEVINHULL") || |
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isEqualIgnoreCase("LHULL") || isEqualIgnoreCase("SMIPD")); |
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CheckParameter(Dt, isPositive()); |
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CheckParameter(RunTime, isPositive()); |
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CheckParameter(FinalConfig, isNotEmpty()); |
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CheckParameter(SampleTime, isNonNegative()); |
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CheckParameter(ResetTime, isNonNegative()); |
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CheckParameter(StatusTime, isNonNegative()); |
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CheckParameter(CutoffRadius, isPositive()); |
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CheckParameter(SwitchingRadius, isNonNegative()); |
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CheckParameter(Dielectric, isPositive()); |
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CheckParameter(ThermalTime, isNonNegative()); |
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CheckParameter(TauThermostat, isPositive()); |
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CheckParameter(TauBarostat, isPositive()); |
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CheckParameter(ZconsTime, isPositive()); |
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CheckParameter(ZconsTol, isPositive()); |
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CheckParameter(Seed, isPositive()); |
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CheckParameter(ZconsGap, isPositive()); |
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CheckParameter(ZconsFixtime, isPositive()); |
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CheckParameter(ThermodynamicIntegrationLambda, isNonNegative()); |
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CheckParameter(ThermodynamicIntegrationK, isPositive()); |
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CheckParameter(ForceFieldVariant, isNotEmpty()); |
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CheckParameter(ForceFieldFileName, isNotEmpty()); |
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CheckParameter(CutoffMethod, isEqualIgnoreCase("HARD") || |
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isEqualIgnoreCase("SWITCHED") || |
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isEqualIgnoreCase("SHIFTED_POTENTIAL") || |
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isEqualIgnoreCase("SHIFTED_FORCE") || |
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isEqualIgnoreCase("TAYLOR_SHIFTED")); |
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CheckParameter(CutoffPolicy, isEqualIgnoreCase("MIX") || |
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isEqualIgnoreCase("MAX") || |
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isEqualIgnoreCase("TRADITIONAL")); |
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CheckParameter(ElectrostaticSummationMethod, isEqualIgnoreCase("NONE") || |
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isEqualIgnoreCase("HARD") || isEqualIgnoreCase("SWITCHED") || |
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isEqualIgnoreCase("SHIFTED_POTENTIAL") || |
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isEqualIgnoreCase("SHIFTED_FORCE") || |
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isEqualIgnoreCase("REACTION_FIELD") || |
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isEqualIgnoreCase("TAYLOR_SHIFTED")); |
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CheckParameter(ElectrostaticScreeningMethod, |
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isEqualIgnoreCase("UNDAMPED") || isEqualIgnoreCase("DAMPED")); |
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CheckParameter(SwitchingFunctionType, isEqualIgnoreCase("CUBIC") || |
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isEqualIgnoreCase("FIFTH_ORDER_POLYNOMIAL")); |
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CheckParameter(OrthoBoxTolerance, isPositive()); |
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CheckParameter(DampingAlpha,isNonNegative()); |
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CheckParameter(SkinThickness, isPositive()); |
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CheckParameter(Viscosity, isNonNegative()); |
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CheckParameter(BeadSize, isPositive()); |
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CheckParameter(FrozenBufferRadius, isPositive()); |
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CheckParameter(LangevinBufferRadius, isPositive()); |
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CheckParameter(NeighborListNeighbors, isPositive()); |
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CheckParameter(HULL_Method, isEqualIgnoreCase("Convex") || |
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isEqualIgnoreCase("AlphaShape")); |
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CheckParameter(Alpha, isPositive()); |
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|
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for(std::vector<Component*>::iterator i = components_.begin(); |
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i != components_.end(); ++i) { |
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if (!(*i)->findMoleculeStamp(moleculeStamps_)) { |
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std::ostringstream oss; |
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oss << "Globals Error: can not find molecule stamp for component " |
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<< (*i)->getType() << std::endl; |
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throw OpenMDException(oss.str()); |
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} |
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} |
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} |
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|
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bool Globals::addComponent(Component* comp) { |
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components_.push_back(comp); |
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return true; |
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} |
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|
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bool Globals::addZConsStamp(ZConsStamp* zcons) { |
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zconstraints_.push_back(zcons); |
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return true; |
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} |
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|
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bool Globals::addRestraintStamp(RestraintStamp* rest) { |
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restraints_.push_back(rest); |
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return true; |
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} |
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|
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bool Globals::addFluctuatingChargeParameters(FluctuatingChargeParameters* fqp) { |
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if (flucQpars_ != NULL) |
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delete flucQpars_; |
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|
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flucQpars_ = fqp; |
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return true; |
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} |
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|
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bool Globals::addRNEMDParameters(RNEMDParameters* rnemdPars) { |
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if (rnemdPars_ != NULL) |
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delete rnemdPars_; |
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|
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rnemdPars_ = rnemdPars; |
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return true; |
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} |
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|
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bool Globals::addMinimizerParameters(MinimizerParameters* miniPars) { |
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if (minimizerPars_ != NULL) |
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delete minimizerPars_; |
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|
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minimizerPars_ = miniPars; |
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return true; |
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} |
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|
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bool Globals::addMoleculeStamp(MoleculeStamp* molStamp) { |
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std::string molStampName = molStamp->getName(); |
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std::map<std::string, MoleculeStamp*>::iterator i; |
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bool ret = false; |
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i = moleculeStamps_.find(molStampName); |
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if (i == moleculeStamps_.end()) { |
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moleculeStamps_.insert(std::map<std::string, MoleculeStamp*>::value_type(molStampName, molStamp)); |
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ret = true; |
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} else { |
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std::ostringstream oss; |
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oss << "Globals Error: Molecule Stamp " << molStamp->getName() |
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<< "appears multiple times\n"; |
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throw OpenMDException(oss.str()); |
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} |
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return ret; |
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} |
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} |
