OpenMD 3.1
Molecular Dynamics in the Open
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Public Types | Public Member Functions | List of all members
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 (ConserveLinearMomentum, bool)
 
 DeclareParameter (ConserveAngularMomentum, 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 ()
 
Component * getComponentAt (int index)
 
size_t getNZconsStamps ()
 
std::vector< ZConsStamp * > getZconsStamps ()
 
ZConsStamp * getZconsStampAt (int index)
 
size_t getNRestraintStamps ()
 
std::vector< RestraintStamp * > getRestraintStamps ()
 
RestraintStamp * getRestraintStampAt (int index)
 
bool addFluctuatingChargeParameters (FluctuatingChargeParameters *flucqPars)
 
FluctuatingChargeParameters * getFluctuatingChargeParameters ()
 
bool addRNEMDParameters (RNEMD::RNEMDParameters *rnemdPars)
 
RNEMD::RNEMDParameters * getRNEMDParameters ()
 
bool addLightParameters (Perturbations::LightParameters *lightPars)
 
Perturbations::LightParameters * getLightParameters ()
 
bool addMinimizerParameters (MinimizerParameters *miniPars)
 
MinimizerParameters * getMinimizerParameters ()
 
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 66 of file Globals.hpp.

Member Typedef Documentation

◆ intPair

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

Definition at line 68 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 221 of file Globals.cpp.

Member Function Documentation

◆ addComponent()

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

Definition at line 319 of file Globals.cpp.

◆ addFluctuatingChargeParameters()

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

Definition at line 334 of file Globals.cpp.

◆ addFragmentStamp()

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

Definition at line 381 of file Globals.cpp.

◆ addLightParameters()

bool OpenMD::Globals::addLightParameters ( Perturbations::LightParameters * lightPars)

Definition at line 349 of file Globals.cpp.

◆ addMinimizerParameters()

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

Definition at line 356 of file Globals.cpp.

◆ addMoleculeStamp()

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

Definition at line 363 of file Globals.cpp.

◆ addRestraintStamp()

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

Definition at line 329 of file Globals.cpp.

◆ addRNEMDParameters()

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

Definition at line 342 of file Globals.cpp.

◆ addZConsStamp()

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

Definition at line 324 of file Globals.cpp.

◆ getComponentAt()

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

Definition at line 172 of file Globals.hpp.

◆ getComponents()

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

Definition at line 171 of file Globals.hpp.

◆ getFluctuatingChargeParameters()

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

Definition at line 185 of file Globals.hpp.

◆ getLightParameters()

Perturbations::LightParameters * OpenMD::Globals::getLightParameters ( )
inline

Definition at line 193 of file Globals.hpp.

◆ getMinimizerParameters()

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

Definition at line 196 of file Globals.hpp.

◆ getNComponents()

size_t OpenMD::Globals::getNComponents ( )
inline

Definition at line 170 of file Globals.hpp.

◆ getNRestraintStamps()

size_t OpenMD::Globals::getNRestraintStamps ( )
inline

Definition at line 178 of file Globals.hpp.

◆ getNZconsStamps()

size_t OpenMD::Globals::getNZconsStamps ( )
inline

Definition at line 174 of file Globals.hpp.

◆ getRestraintStampAt()

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

Definition at line 180 of file Globals.hpp.

◆ getRestraintStamps()

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

Definition at line 179 of file Globals.hpp.

◆ getRNEMDParameters()

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

Definition at line 190 of file Globals.hpp.

◆ getZconsStampAt()

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

Definition at line 176 of file Globals.hpp.

◆ getZconsStamps()

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

Definition at line 175 of file Globals.hpp.

◆ validate()

void OpenMD::Globals::validate ( )
virtual

Reimplemented from OpenMD::DataHolder.

Definition at line 234 of file Globals.cpp.

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