OpenMD 3.0
Molecular Dynamics in the Open
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OpenMD::Globals Class Reference
+ Inheritance diagram for OpenMD::Globals:

Public Types

using intPair = std::pair<int, int>
 

Public Member Functions

 DeclareParameter (ForceField, std::string)
 
 DeclareParameter (TargetTemp, RealType)
 
 DeclareParameter (Ensemble, std::string)
 
 DeclareParameter (Dt, RealType)
 
 DeclareParameter (RunTime, RealType)
 
 DeclareParameter (FinalConfig, std::string)
 
 DeclareParameter (SampleTime, RealType)
 
 DeclareParameter (ResetTime, RealType)
 
 DeclareParameter (StatusTime, RealType)
 
 DeclareParameter (CutoffRadius, RealType)
 
 DeclareParameter (SwitchingRadius, RealType)
 
 DeclareParameter (TempSet, bool)
 
 DeclareParameter (ThermalTime, RealType)
 
 DeclareParameter (UsePeriodicBoundaryConditions, bool)
 
 DeclareParameter (TargetPressure, RealType)
 
 DeclareParameter (UseAtomicVirial, bool)
 
 DeclareParameter (UseLongRangeCorrections, bool)
 
 DeclareParameter (TauThermostat, RealType)
 
 DeclareParameter (TauBarostat, RealType)
 
 DeclareParameter (LangevinPistonDrag, RealType)
 
 DeclareParameter (ZconsTime, RealType)
 
 DeclareParameter (ZconsTol, RealType)
 
 DeclareParameter (ZconsForcePolicy, std::string)
 
 DeclareParameter (Seed, unsigned long int)
 
 DeclareParameter (UseInitalTime, bool)
 
 DeclareParameter (UseIntialExtendedSystemState, bool)
 
 DeclareParameter (OrthoBoxTolerance, RealType)
 
 DeclareParameter (ZconsGap, RealType)
 
 DeclareParameter (ZconsFixtime, RealType)
 
 DeclareParameter (ZconsUsingSMD, bool)
 
 DeclareParameter (UseThermodynamicIntegration, bool)
 
 DeclareParameter (ThermodynamicIntegrationLambda, RealType)
 
 DeclareParameter (ThermodynamicIntegrationK, RealType)
 
 DeclareParameter (ForceFieldVariant, std::string)
 
 DeclareParameter (ForceFieldFileName, std::string)
 
 DeclareParameter (SurfaceTension, RealType)
 
 DeclareParameter (PrintPressureTensor, bool)
 
 DeclareParameter (PrintVirialTensor, bool)
 
 DeclareParameter (PrintHeatFlux, bool)
 
 DeclareParameter (TaggedAtomPair, intPair)
 
 DeclareParameter (PrintTaggedPairDistance, bool)
 
 DeclareParameter (ElectrostaticSummationMethod, std::string)
 
 DeclareParameter (ElectrostaticScreeningMethod, std::string)
 
 DeclareParameter (UseSurfaceTerm, bool)
 
 DeclareParameter (UseSlabGeometry, bool)
 
 DeclareParameter (DampingAlpha, RealType)
 
 DeclareParameter (Dielectric, RealType)
 
 DeclareParameter (CutoffMethod, std::string)
 
 DeclareParameter (SwitchingFunctionType, std::string)
 
 DeclareParameter (CompressDumpFile, bool)
 
 DeclareParameter (OutputForceVector, bool)
 
 DeclareParameter (OutputParticlePotential, bool)
 
 DeclareParameter (OutputElectricField, bool)
 
 DeclareParameter (OutputFluctuatingCharges, bool)
 
 DeclareParameter (OutputSitePotential, bool)
 
 DeclareParameter (OutputDensity, bool)
 
 DeclareParameter (SkinThickness, RealType)
 
 DeclareParameter (StatFileFormat, std::string)
 
 DeclareParameter (StatFilePrecision, int)
 
 DeclareParameter (HydroPropFile, std::string)
 
 DeclareParameter (Viscosity, RealType)
 
 DeclareParameter (BeadSize, RealType)
 
 DeclareParameter (UseSphericalBoundaryConditions, bool)
 
 DeclareParameter (FrozenBufferRadius, RealType)
 
 DeclareParameter (LangevinBufferRadius, RealType)
 
 DeclareParameter (AccumulateBoxDipole, bool)
 
 DeclareParameter (AccumulateBoxQuadrupole, bool)
 
 DeclareParameter (NeighborListNeighbors, int)
 
 DeclareParameter (UseMultipleTemperatureMethod, bool)
 
 DeclareParameter (MTM_Ce, RealType)
 
 DeclareParameter (MTM_G, RealType)
 
 DeclareParameter (MTM_Io, RealType)
 
 DeclareParameter (MTM_Sigma, RealType)
 
 DeclareParameter (MTM_R, RealType)
 
 DeclareParameter (UseRestraints, bool)
 
 DeclareParameter (Restraint_file, std::string)
 
 DeclareParameter (HULL_Method, std::string)
 
 DeclareParameter (Alpha, RealType)
 
 DeclareAlterableParameter (MDfileVersion, int)
 
 DeclareParameter (UniformField, std::vector< RealType >)
 
 DeclareParameter (MagneticField, std::vector< RealType >)
 
 DeclareParameter (UniformGradientStrength, RealType)
 
 DeclareParameter (UniformGradientDirection1, std::vector< RealType >)
 
 DeclareParameter (UniformGradientDirection2, std::vector< RealType >)
 
 DeclareParameter (ElectricField, std::vector< RealType >)
 
 DeclareParameter (ConstraintTime, RealType)
 
 DeclareParameter (PotentialSelection, std::string)
 
 DeclareParameter (PrivilegedAxis, std::string)
 
bool addComponent (Component *comp)
 
bool addZConsStamp (ZConsStamp *zcons)
 
bool addRestraintStamp (RestraintStamp *rest)
 
bool addMoleculeStamp (MoleculeStamp *molStamp)
 
bool addFragmentStamp (FragmentStamp *fragStamp)
 
size_t getNComponents ()
 
std::vector< Component * > getComponents ()
 
ComponentgetComponentAt (int index)
 
size_t getNZconsStamps ()
 
std::vector< ZConsStamp * > getZconsStamps ()
 
ZConsStampgetZconsStampAt (int index)
 
size_t getNRestraintStamps ()
 
std::vector< RestraintStamp * > getRestraintStamps ()
 
RestraintStampgetRestraintStampAt (int index)
 
bool addFluctuatingChargeParameters (FluctuatingChargeParameters *flucqPars)
 
FluctuatingChargeParametersgetFluctuatingChargeParameters ()
 
bool addRNEMDParameters (RNEMD::RNEMDParameters *rnemdPars)
 
RNEMD::RNEMDParametersgetRNEMDParameters ()
 
bool addMinimizerParameters (MinimizerParameters *miniPars)
 
MinimizerParametersgetMinimizerParameters ()
 
virtual void validate ()
 
- Public Member Functions inherited from OpenMD::DataHolder
template<class T >
void assign (const std::string &keyword, T val)
 

Additional Inherited Members

- Protected Types inherited from OpenMD::DataHolder
using ParamMap = std::map<std::string, ParameterBase*>
 
- Protected Attributes inherited from OpenMD::DataHolder
ParamMap parameters_
 
std::set< std::string > deprecatedKeywords_
 

Detailed Description

Definition at line 65 of file Globals.hpp.

Member Typedef Documentation

◆ intPair

using OpenMD::Globals::intPair = std::pair<int, int>

Definition at line 67 of file Globals.hpp.

Constructor & Destructor Documentation

◆ Globals()

OpenMD::Globals::Globals ( )

Definition at line 57 of file Globals.cpp.

◆ ~Globals()

OpenMD::Globals::~Globals ( )
virtual

Definition at line 216 of file Globals.cpp.

Member Function Documentation

◆ addComponent()

bool OpenMD::Globals::addComponent ( Component * comp)

Definition at line 313 of file Globals.cpp.

◆ addFluctuatingChargeParameters()

bool OpenMD::Globals::addFluctuatingChargeParameters ( FluctuatingChargeParameters * flucqPars)

Definition at line 328 of file Globals.cpp.

◆ addFragmentStamp()

bool OpenMD::Globals::addFragmentStamp ( FragmentStamp * fragStamp)

Definition at line 368 of file Globals.cpp.

◆ addMinimizerParameters()

bool OpenMD::Globals::addMinimizerParameters ( MinimizerParameters * miniPars)

Definition at line 343 of file Globals.cpp.

◆ addMoleculeStamp()

bool OpenMD::Globals::addMoleculeStamp ( MoleculeStamp * molStamp)

Definition at line 350 of file Globals.cpp.

◆ addRestraintStamp()

bool OpenMD::Globals::addRestraintStamp ( RestraintStamp * rest)

Definition at line 323 of file Globals.cpp.

◆ addRNEMDParameters()

bool OpenMD::Globals::addRNEMDParameters ( RNEMD::RNEMDParameters * rnemdPars)

Definition at line 336 of file Globals.cpp.

◆ addZConsStamp()

bool OpenMD::Globals::addZConsStamp ( ZConsStamp * zcons)

Definition at line 318 of file Globals.cpp.

◆ getComponentAt()

Component * OpenMD::Globals::getComponentAt ( int index)
inline

Definition at line 169 of file Globals.hpp.

◆ getComponents()

std::vector< Component * > OpenMD::Globals::getComponents ( )
inline

Definition at line 168 of file Globals.hpp.

◆ getFluctuatingChargeParameters()

FluctuatingChargeParameters * OpenMD::Globals::getFluctuatingChargeParameters ( )
inline

Definition at line 182 of file Globals.hpp.

◆ getMinimizerParameters()

MinimizerParameters * OpenMD::Globals::getMinimizerParameters ( )
inline

Definition at line 190 of file Globals.hpp.

◆ getNComponents()

size_t OpenMD::Globals::getNComponents ( )
inline

Definition at line 167 of file Globals.hpp.

◆ getNRestraintStamps()

size_t OpenMD::Globals::getNRestraintStamps ( )
inline

Definition at line 175 of file Globals.hpp.

◆ getNZconsStamps()

size_t OpenMD::Globals::getNZconsStamps ( )
inline

Definition at line 171 of file Globals.hpp.

◆ getRestraintStampAt()

RestraintStamp * OpenMD::Globals::getRestraintStampAt ( int index)
inline

Definition at line 177 of file Globals.hpp.

◆ getRestraintStamps()

std::vector< RestraintStamp * > OpenMD::Globals::getRestraintStamps ( )
inline

Definition at line 176 of file Globals.hpp.

◆ getRNEMDParameters()

RNEMD::RNEMDParameters * OpenMD::Globals::getRNEMDParameters ( )
inline

Definition at line 187 of file Globals.hpp.

◆ getZconsStampAt()

ZConsStamp * OpenMD::Globals::getZconsStampAt ( int index)
inline

Definition at line 173 of file Globals.hpp.

◆ getZconsStamps()

std::vector< ZConsStamp * > OpenMD::Globals::getZconsStamps ( )
inline

Definition at line 172 of file Globals.hpp.

◆ validate()

void OpenMD::Globals::validate ( )
virtual

Reimplemented from OpenMD::DataHolder.

Definition at line 228 of file Globals.cpp.


The documentation for this class was generated from the following files: