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#include <string> |
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#include <map> |
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#include "io/BASS_interface.h" |
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#include "types/Component.hpp" |
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#include "types/MakeStamps.hpp" |
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#include "types/ZconStamp.hpp" |
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#include "types/ZconsStamp.hpp" |
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#include "types/MoleculeStamp.hpp" |
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#include "utils/ParameterManager.hpp" |
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class Globals { |
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namespace oopse { |
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class Globals : public DataHolder { |
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public: |
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Globals(); |
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~Globals(); |
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virtual ~Globals(); |
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DeclareParameter(ForceField, std::string); |
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DeclareParameter(NComponents, int); |
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DeclareParameter(TargetTemp, double); |
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DeclareParameter(TargetTemp, RealType); |
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DeclareParameter(Ensemble, std::string); |
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DeclareParameter(Dt, double); |
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DeclareParameter(RunTime, double); |
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DeclareParameter(Dt, RealType); |
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DeclareParameter(RunTime, RealType); |
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DeclareParameter(InitialConfig, std::string); |
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DeclareParameter(FinalConfig, std::string); |
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DeclareParameter(NMol, int); |
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DeclareParameter(Density, double); |
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DeclareParameter(Box, double); |
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DeclareParameter(BoxX, double); |
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DeclareParameter(BoxY, double); |
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DeclareParameter(BoxZ, double); |
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DeclareParameter(SampleTime, double); |
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DeclareParameter(ResetTime, double); |
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DeclareParameter(StatusTime, double); |
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DeclareParameter(CutoffRadius, double); |
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DeclareParameter(SwitchingRadius, double); |
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DeclareParameter(Dielectric, double); |
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DeclareParameter(SampleTime, RealType); |
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DeclareParameter(ResetTime, RealType); |
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DeclareParameter(StatusTime, RealType); |
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DeclareParameter(CutoffRadius, RealType); |
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DeclareParameter(SwitchingRadius, RealType); |
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DeclareParameter(Dielectric, RealType); |
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DeclareParameter(TempSet, bool); |
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DeclareParameter(ThermalTime, double); |
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DeclareParameter(MixingRule, std::string); |
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DeclareParameter(ThermalTime, RealType); |
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DeclareParameter(UsePeriodicBoundaryConditions, bool); |
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DeclareParameter(TargetPressure, double); |
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DeclareParameter(TauThermostat, double); |
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DeclareParameter(TauBarostat, double); |
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DeclareParameter(ZconsTime, double); |
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DeclareParameter(NZconstraints, int); |
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DeclareParameter(ZconsTol, double); |
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DeclareParameter(TargetPressure, RealType); |
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DeclareParameter(TauThermostat, RealType); |
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DeclareParameter(TauBarostat, RealType); |
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DeclareParameter(ZconsTime, RealType); |
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DeclareParameter(ZconsTol, RealType); |
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DeclareParameter(ZconsForcePolicy, std::string); |
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DeclareParameter(Seed, int); |
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DeclareParameter(UseInitalTime, bool); |
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DeclareParameter(UseIntialExtendedSystemState, bool); |
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DeclareParameter(OrthoBoxTolerance, double); |
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DeclareParameter(OrthoBoxTolerance, RealType); |
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DeclareParameter(Minimizer, std::string); |
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DeclareParameter(MinimizerMaxIter, double); |
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DeclareParameter(MinimizerMaxIter, RealType); |
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DeclareParameter(MinimizerWriteFrq, int); |
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DeclareParameter(MinimizerStepSize, double); |
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DeclareParameter(MinimizerFTol, double); |
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DeclareParameter(MinimizerGTol, double); |
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DeclareParameter(MinimizerLSTol, double); |
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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(MinimizerLSTol, RealType); |
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DeclareParameter(MinimizerLSMaxIter, int); |
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DeclareParameter(ZconsGap, double); |
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DeclareParameter(ZconsFixtime, double); |
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DeclareParameter(ZconsGap, RealType); |
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DeclareParameter(ZconsFixtime, RealType); |
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DeclareParameter(ZconsUsingSMD, bool); |
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DeclareParameter(UseSolidThermInt, bool); |
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DeclareParameter(UseLiquidThermInt, bool); |
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DeclareParameter(ThermodynamicIntegrationLambda, double); |
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DeclareParameter(ThermodynamicIntegrationK, double); |
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DeclareParameter(ThermodynamicIntegrationLambda, RealType); |
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DeclareParameter(ThermodynamicIntegrationK, RealType); |
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DeclareParameter(ForceFieldVariant, std::string); |
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DeclareParameter(ForceFieldFileName, std::string); |
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DeclareParameter(ThermIntDistSpringConst, double); |
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DeclareParameter(ThermIntThetaSpringConst, double); |
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DeclareParameter(ThermIntOmegaSpringConst, double); |
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DeclareParameter(SurfaceTension, double); |
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DeclareParameter(ThermIntDistSpringConst, RealType); |
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DeclareParameter(ThermIntThetaSpringConst, RealType); |
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DeclareParameter(ThermIntOmegaSpringConst, RealType); |
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DeclareParameter(SurfaceTension, RealType); |
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DeclareParameter(PrintPressureTensor, bool); |
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DeclareParameter(ElectrostaticSummationMethod, std::string); |
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DeclareParameter(ElectrostaticScreeningMethod, std::string); |
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DeclareParameter(DampingAlpha, double); |
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DeclareParameter(DampingAlpha, RealType); |
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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(SkinThickness, double); |
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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(UseSphericalBoundaryConditions, bool); |
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DeclareParameter(FrozenBufferRadius, RealType); |
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DeclareParameter(LangevinBufferRadius, RealType); |
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public: |
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bool addComponent(Component* comp); |
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bool addZConsStamp(ZConsStamp* zcons); |
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bool addMoleculeStamp(MoleculeStamp* molStamp); |
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int getNComponents() {return components_.size();} |
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std::vector<Component*> getComponents() {return components_;} |
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Component* getComponentAt(int index) {return components_.at(index);} |
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int getNZconsStamps() {return zconstraints_.size();} |
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std::vector<ZConsStamp*> getZconsStamps() {return zconstraints_;} |
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ZConsStamp* getZconsStampAt(int index) {return zconstraints_.at(index);} |
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virtual void validate(); |
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private: |
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typedef std::map<std::string, ParameterBase*> ParamMap; |
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ParamMap parameters_; |
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Component* current_component; |
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Component** components; // the array of components |
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std::vector<Component*> components_; |
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std::vector<ZConsStamp*> zconstraints_; |
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std::map<std::string, MoleculeStamp*> moleculeStamps_; |
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ZconStamp* current_zConstraint; |
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ZconStamp** zConstraints; // the array of zConstraints |
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char* checkMe(); |
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public: |
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int newComponent( event* the_event ); |
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int componentAssign( event* the_event ); |
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int componentEnd( event* the_event ); |
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int newZconstraint( event* the_event ); |
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int zConstraintAssign( event* the_event ); |
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int zConstraintEnd( event* the_event ); |
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int globalAssign( event* the_event ); |
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int globalEnd( event* the_event ); |
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ZconStamp** getZconStamp() {return zConstraints;} |
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Component** getComponents() {return components;} |
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}; |
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} |
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#endif |
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