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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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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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DeclareParameter(OrthoBoxTolerance, RealType); |
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DeclareParameter(Minimizer, std::string); |
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DeclareParameter(MinimizerMaxIter, RealType); |
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DeclareParameter(MinimizerWriteFrq, int); |
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DeclareParameter(MinimizerWriteFreq, int); |
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DeclareParameter(MinimizerStepSize, RealType); |
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DeclareParameter(MinimizerFTol, RealType); |
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DeclareParameter(MinimizerGTol, RealType); |
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DeclareParameter(ElectrostaticScreeningMethod, std::string); |
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DeclareParameter(DampingAlpha, RealType); |
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DeclareParameter(Dielectric, RealType); |
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DeclareParameter(CutoffMethod, std::string); |
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DeclareParameter(CutoffPolicy, std::string); |
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DeclareParameter(SwitchingFunctionType, std::string); |
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DeclareParameter(CompressDumpFile, bool); |
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DeclareParameter(OutputForceVector, bool); |
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DeclareParameter(OutputParticlePotential, bool); |
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DeclareParameter(SkinThickness, RealType); |
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DeclareParameter(StatFileFormat, std::string); |
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DeclareParameter(HydroPropFile, std::string); |
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DeclareParameter(Viscosity, RealType); |
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DeclareParameter(BeadSize, RealType); |
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DeclareParameter(ThermalConductivity, RealType); |
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DeclareParameter(ThermalLength, RealType); |
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DeclareParameter(UseSphericalBoundaryConditions, bool); |
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DeclareParameter(FrozenBufferRadius, RealType); |
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DeclareParameter(LangevinBufferRadius, RealType); |
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DeclareParameter(RNEMD_exchangeType, std::string); |
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DeclareParameter(RNEMD_objectSelection, std::string); |
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DeclareParameter(RNEMD_targetFlux, RealType); |
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DeclareParameter(RNEMD_binShift, bool); |
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DeclareParameter(RNEMD_outputDimensionalTemperature, bool); |
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DeclareParameter(UseRestraints, bool); |
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DeclareParameter(Restraint_file, std::string); |
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DeclareParameter(HULL_Method, std::string); |
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DeclareParameter(Alpha, RealType); |
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DeclareAlterableParameter(MDfileVersion, int); |
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public: |
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bool addComponent(Component* comp); |
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int getNRestraintStamps() {return restraints_.size();} |
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std::vector<RestraintStamp*> getRestraintStamps() {return restraints_;} |
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RestraintStamp* getRestraintStampAt(int index) {return restraints_.at(index);} |
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//std::string getRestraint_file(){ |
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virtual void validate(); |
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private: |