| 61 |
|
virtual ~Globals(); |
| 62 |
|
|
| 63 |
|
DeclareParameter(ForceField, std::string); |
| 64 |
< |
DeclareParameter(TargetTemp, double); |
| 64 |
> |
DeclareParameter(TargetTemp, RealType); |
| 65 |
|
DeclareParameter(Ensemble, std::string); |
| 66 |
< |
DeclareParameter(Dt, double); |
| 67 |
< |
DeclareParameter(RunTime, double); |
| 66 |
> |
DeclareParameter(Dt, RealType); |
| 67 |
> |
DeclareParameter(RunTime, RealType); |
| 68 |
|
DeclareParameter(InitialConfig, std::string); |
| 69 |
|
DeclareParameter(FinalConfig, std::string); |
| 70 |
< |
DeclareParameter(SampleTime, double); |
| 71 |
< |
DeclareParameter(ResetTime, double); |
| 72 |
< |
DeclareParameter(StatusTime, double); |
| 73 |
< |
DeclareParameter(CutoffRadius, double); |
| 74 |
< |
DeclareParameter(SwitchingRadius, double); |
| 75 |
< |
DeclareParameter(Dielectric, double); |
| 70 |
> |
DeclareParameter(SampleTime, RealType); |
| 71 |
> |
DeclareParameter(ResetTime, RealType); |
| 72 |
> |
DeclareParameter(StatusTime, RealType); |
| 73 |
> |
DeclareParameter(CutoffRadius, RealType); |
| 74 |
> |
DeclareParameter(SwitchingRadius, RealType); |
| 75 |
> |
DeclareParameter(Dielectric, RealType); |
| 76 |
|
DeclareParameter(TempSet, bool); |
| 77 |
< |
DeclareParameter(ThermalTime, double); |
| 78 |
< |
DeclareParameter(MixingRule, std::string); |
| 77 |
> |
DeclareParameter(ThermalTime, RealType); |
| 78 |
|
DeclareParameter(UsePeriodicBoundaryConditions, bool); |
| 79 |
< |
DeclareParameter(TargetPressure, double); |
| 80 |
< |
DeclareParameter(TauThermostat, double); |
| 81 |
< |
DeclareParameter(TauBarostat, double); |
| 82 |
< |
DeclareParameter(ZconsTime, double); |
| 83 |
< |
DeclareParameter(ZconsTol, double); |
| 79 |
> |
DeclareParameter(TargetPressure, RealType); |
| 80 |
> |
DeclareParameter(TauThermostat, RealType); |
| 81 |
> |
DeclareParameter(TauBarostat, RealType); |
| 82 |
> |
DeclareParameter(ZconsTime, RealType); |
| 83 |
> |
DeclareParameter(ZconsTol, RealType); |
| 84 |
|
DeclareParameter(ZconsForcePolicy, std::string); |
| 85 |
|
DeclareParameter(Seed, int); |
| 86 |
|
DeclareParameter(UseInitalTime, bool); |
| 87 |
|
DeclareParameter(UseIntialExtendedSystemState, bool); |
| 88 |
< |
DeclareParameter(OrthoBoxTolerance, double); |
| 88 |
> |
DeclareParameter(OrthoBoxTolerance, RealType); |
| 89 |
|
DeclareParameter(Minimizer, std::string); |
| 90 |
< |
DeclareParameter(MinimizerMaxIter, double); |
| 90 |
> |
DeclareParameter(MinimizerMaxIter, RealType); |
| 91 |
|
DeclareParameter(MinimizerWriteFrq, int); |
| 92 |
< |
DeclareParameter(MinimizerStepSize, double); |
| 93 |
< |
DeclareParameter(MinimizerFTol, double); |
| 94 |
< |
DeclareParameter(MinimizerGTol, double); |
| 95 |
< |
DeclareParameter(MinimizerLSTol, double); |
| 92 |
> |
DeclareParameter(MinimizerStepSize, RealType); |
| 93 |
> |
DeclareParameter(MinimizerFTol, RealType); |
| 94 |
> |
DeclareParameter(MinimizerGTol, RealType); |
| 95 |
> |
DeclareParameter(MinimizerLSTol, RealType); |
| 96 |
|
DeclareParameter(MinimizerLSMaxIter, int); |
| 97 |
< |
DeclareParameter(ZconsGap, double); |
| 98 |
< |
DeclareParameter(ZconsFixtime, double); |
| 97 |
> |
DeclareParameter(ZconsGap, RealType); |
| 98 |
> |
DeclareParameter(ZconsFixtime, RealType); |
| 99 |
|
DeclareParameter(ZconsUsingSMD, bool); |
| 100 |
|
DeclareParameter(UseSolidThermInt, bool); |
| 101 |
|
DeclareParameter(UseLiquidThermInt, bool); |
| 102 |
< |
DeclareParameter(ThermodynamicIntegrationLambda, double); |
| 103 |
< |
DeclareParameter(ThermodynamicIntegrationK, double); |
| 102 |
> |
DeclareParameter(ThermodynamicIntegrationLambda, RealType); |
| 103 |
> |
DeclareParameter(ThermodynamicIntegrationK, RealType); |
| 104 |
|
DeclareParameter(ForceFieldVariant, std::string); |
| 105 |
|
DeclareParameter(ForceFieldFileName, std::string); |
| 106 |
< |
DeclareParameter(ThermIntDistSpringConst, double); |
| 107 |
< |
DeclareParameter(ThermIntThetaSpringConst, double); |
| 108 |
< |
DeclareParameter(ThermIntOmegaSpringConst, double); |
| 109 |
< |
DeclareParameter(SurfaceTension, double); |
| 106 |
> |
DeclareParameter(ThermIntDistSpringConst, RealType); |
| 107 |
> |
DeclareParameter(ThermIntThetaSpringConst, RealType); |
| 108 |
> |
DeclareParameter(ThermIntOmegaSpringConst, RealType); |
| 109 |
> |
DeclareParameter(SurfaceTension, RealType); |
| 110 |
|
DeclareParameter(PrintPressureTensor, bool); |
| 111 |
|
DeclareParameter(ElectrostaticSummationMethod, std::string); |
| 112 |
|
DeclareParameter(ElectrostaticScreeningMethod, std::string); |
| 113 |
< |
DeclareParameter(DampingAlpha, double); |
| 113 |
> |
DeclareParameter(DampingAlpha, RealType); |
| 114 |
|
DeclareParameter(CutoffPolicy, std::string); |
| 115 |
|
DeclareParameter(SwitchingFunctionType, std::string); |
| 116 |
|
DeclareParameter(CompressDumpFile, bool); |
| 117 |
|
DeclareParameter(OutputForceVector, bool); |
| 118 |
< |
DeclareParameter(SkinThickness, double); |
| 118 |
> |
DeclareParameter(SkinThickness, RealType); |
| 119 |
|
DeclareParameter(StatFileFormat, std::string); |
| 120 |
< |
|
| 120 |
> |
DeclareParameter(HydroPropFile, std::string); |
| 121 |
> |
DeclareParameter(Viscosity, RealType); |
| 122 |
> |
DeclareParameter(BeadSize, RealType); |
| 123 |
> |
DeclareParameter(UseSphericalBoundaryConditions, bool); |
| 124 |
> |
DeclareParameter(FrozenBufferRadius, RealType); |
| 125 |
> |
DeclareParameter(LangevinBufferRadius, RealType); |
| 126 |
> |
DeclareParameter(AccumulateBoxDipole, bool); |
| 127 |
> |
|
| 128 |
|
public: |
| 129 |
|
bool addComponent(Component* comp); |
| 130 |
|
bool addZConsStamp(ZConsStamp* zcons); |
| 139 |
|
|
| 140 |
|
virtual void validate(); |
| 141 |
|
private: |
| 142 |
+ |
|
| 143 |
|
std::vector<Component*> components_; |
| 144 |
|
std::vector<ZConsStamp*> zconstraints_; |
| 145 |
|
std::map<std::string, MoleculeStamp*> moleculeStamps_; |
