OpenMD 3.2
Molecular Dynamics in the Open
Loading...
Searching...
No Matches
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)
 DeclareAlterableParameter (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 (SkipPairLoop, 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 addVelocityFieldParameters (Perturbations::VelocityFieldParameters *vfPars)
Perturbations::VelocityFieldParameters * getVelocityFieldParameters ()
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 70 of file Globals.hpp.

Member Typedef Documentation

◆ intPair

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

Definition at line 72 of file Globals.hpp.

Constructor & Destructor Documentation

◆ Globals()

OpenMD::Globals::Globals ( )

Definition at line 60 of file Globals.cpp.

◆ ~Globals()

OpenMD::Globals::~Globals ( )
virtual

Definition at line 227 of file Globals.cpp.

Member Function Documentation

◆ addComponent()

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

Definition at line 328 of file Globals.cpp.

◆ addFluctuatingChargeParameters()

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

Definition at line 343 of file Globals.cpp.

◆ addFragmentStamp()

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

Definition at line 397 of file Globals.cpp.

◆ addLightParameters()

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

Definition at line 358 of file Globals.cpp.

◆ addMinimizerParameters()

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

Definition at line 372 of file Globals.cpp.

◆ addMoleculeStamp()

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

Definition at line 379 of file Globals.cpp.

◆ addRestraintStamp()

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

Definition at line 338 of file Globals.cpp.

◆ addRNEMDParameters()

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

Definition at line 351 of file Globals.cpp.

◆ addVelocityFieldParameters()

bool OpenMD::Globals::addVelocityFieldParameters ( Perturbations::VelocityFieldParameters * vfPars)

Definition at line 365 of file Globals.cpp.

◆ addZConsStamp()

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

Definition at line 333 of file Globals.cpp.

◆ getComponentAt()

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

Definition at line 177 of file Globals.hpp.

◆ getComponents()

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

Definition at line 176 of file Globals.hpp.

◆ getFluctuatingChargeParameters()

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

Definition at line 190 of file Globals.hpp.

◆ getLightParameters()

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

Definition at line 198 of file Globals.hpp.

◆ getMinimizerParameters()

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

Definition at line 204 of file Globals.hpp.

◆ getNComponents()

size_t OpenMD::Globals::getNComponents ( )
inline

Definition at line 175 of file Globals.hpp.

◆ getNRestraintStamps()

size_t OpenMD::Globals::getNRestraintStamps ( )
inline

Definition at line 183 of file Globals.hpp.

◆ getNZconsStamps()

size_t OpenMD::Globals::getNZconsStamps ( )
inline

Definition at line 179 of file Globals.hpp.

◆ getRestraintStampAt()

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

Definition at line 185 of file Globals.hpp.

◆ getRestraintStamps()

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

Definition at line 184 of file Globals.hpp.

◆ getRNEMDParameters()

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

Definition at line 195 of file Globals.hpp.

◆ getVelocityFieldParameters()

Perturbations::VelocityFieldParameters * OpenMD::Globals::getVelocityFieldParameters ( )
inline

Definition at line 201 of file Globals.hpp.

◆ getZconsStampAt()

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

Definition at line 181 of file Globals.hpp.

◆ getZconsStamps()

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

Definition at line 180 of file Globals.hpp.

◆ validate()

void OpenMD::Globals::validate ( )
virtual

Reimplemented from OpenMD::DataHolder.

Definition at line 241 of file Globals.cpp.

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