Detailed Description

Provides access to members of Simulation object.

A SimulationAccess holds pointers to the objects owned by a a parent simulation, and values of some variables (such as nAtomType, nBondType, etc.) that are not allowed to change after initialization.

It can only be instantiated after all of the objects for which it holds pointers, and after values are set for the variables nAtomType, nBondType, etc.

Definition at line 66 of file SimulationAccess.h.

#include <SimulationAccess.h>

Inheritance diagram for DdMd::SimulationAccess:

Public Member Functions
	SimulationAccess (Simulation &simulation)
	Constructor. More...

	~SimulationAccess ()
	Destructor. More...

Accessors (Miscellaneous)
Simulation &	simulation ()
	Get the parent simulation. More...

Boundary &	boundary ()
	Get the Boundary. More...

AtomStorage &	atomStorage ()
	Get the AtomStorage. More...

GroupStorage< 2 > &	bondStorage ()
	Get the BondStorage. More...

GroupStorage< 3 > &	angleStorage ()
	Get the AngleStorage. More...

GroupStorage< 4 > &	dihedralStorage ()
	Get the angleStorage. More...

PairPotential &	pairPotential ()
	Get the PairPotential. More...

BondPotential &	bondPotential ()
	Get the PairPotential. More...

AnglePotential &	anglePotential ()
	Get the AnglePotential. More...

DihedralPotential &	dihedralPotential ()
	Get the DihedralPotential. More...

ExternalPotential &	externalPotential ()
	Get the ExternalPotential. More...

EnergyEnsemble &	energyEnsemble ()
	Get the EnergyEnsemble. More...

BoundaryEnsemble &	boundaryEnsemble ()
	Get the BoundaryEnsemble. More...

Random &	random ()
	Get the Random number generator. More...

Domain &	domain ()
	Get the Domain. More...

Exchanger &	exchanger ()
	Get the Exchanger. More...

FileMaster &	fileMaster ()
	Get the FileMaster. More...

int	nAtomType ()
	Get maximum number of atom types. More...

int	nBondType ()
	Get maximum number of bond types. More...

int	nAngleType ()
	Get maximum number of angle types. More...

int	nDihedralType ()
	Get maximum number of dihedral types. More...

bool	hasExternal ()
	Does this simulation have an external potential? More...

AtomType &	atomType (int i)
	Get an AtomType descriptor for atomtype i. More...

MaskPolicy	maskedPairPolicy () const
	Return the value of the mask policy (MaskNone or MaskBonded). More...

bool	reverseUpdateFlag () const
	Are forces evaluated by reverse communication (true) or not (false)? More...

Constructor & Destructor Documentation

DdMd::SimulationAccess::SimulationAccess ( Simulation & simulation )

Constructor.

Parameters

simulation parent Simulation object.

Definition at line 17 of file SimulationAccess.cpp.

DdMd::SimulationAccess::~SimulationAccess ( )

Destructor.

Definition at line 75 of file SimulationAccess.cpp.

Member Function Documentation

Simulation & DdMd::SimulationAccess::simulation ( )

inline

Get the parent simulation.

Definition at line 298 of file SimulationAccess.h.

Referenced by DdMd::Integrator::clear(), DdMd::Integrator::computeForces(), DdMd::Integrator::computeForcesAndVirial(), DdMd::NvtIntegrator::integrateStep1(), DdMd::NphIntegrator::integrateStep1(), DdMd::NptIntegrator::integrateStep1(), DdMd::NvtIntegrator::integrateStep2(), DdMd::NphIntegrator::integrateStep2(), DdMd::NveIntegrator::integrateStep2(), DdMd::NptIntegrator::integrateStep2(), DdMd::NvtLangevinIntegrator::integrateStep2(), DdMd::NvtIntegrator::loadParameters(), DdMd::NphIntegrator::loadParameters(), DdMd::NveIntegrator::loadParameters(), DdMd::NptIntegrator::loadParameters(), DdMd::NvtLangevinIntegrator::loadParameters(), DdMd::NvtIntegrator::readParameters(), DdMd::NveIntegrator::readParameters(), DdMd::NphIntegrator::readParameters(), DdMd::NptIntegrator::readParameters(), DdMd::NvtLangevinIntegrator::readParameters(), DdMd::TwoStepIntegrator::run(), DdMd::NvtIntegrator::setup(), DdMd::NveIntegrator::setup(), DdMd::NphIntegrator::setup(), DdMd::NptIntegrator::setup(), DdMd::NvtLangevinIntegrator::setup(), and DdMd::Integrator::setupAtoms().

Boundary & DdMd::SimulationAccess::boundary ( )

inline

Get the Boundary.

Definition at line 301 of file SimulationAccess.h.

Referenced by DdMd::TwoStepIntegrator::run(), and DdMd::Integrator::setupAtoms().

AtomStorage & DdMd::SimulationAccess::atomStorage ( )

inline

GroupStorage< 2 > & DdMd::SimulationAccess::bondStorage ( )

inline

Get the BondStorage.

Definition at line 308 of file SimulationAccess.h.

Referenced by DdMd::Integrator::clear().

GroupStorage< 3 > & DdMd::SimulationAccess::angleStorage ( )

inline

Get the AngleStorage.

Definition at line 316 of file SimulationAccess.h.

Referenced by DdMd::Integrator::clear().

GroupStorage< 4 > & DdMd::SimulationAccess::dihedralStorage ( )

inline

Get the angleStorage.

Definition at line 324 of file SimulationAccess.h.

Referenced by DdMd::Integrator::clear().

PairPotential & DdMd::SimulationAccess::pairPotential ( )

inline

Get the PairPotential.

Definition at line 331 of file SimulationAccess.h.

Referenced by DdMd::Integrator::clear(), DdMd::Integrator::computeForces(), DdMd::Integrator::computeForcesAndVirial(), DdMd::Integrator::outputStatistics(), DdMd::TwoStepIntegrator::run(), and DdMd::Integrator::setupAtoms().

BondPotential & DdMd::SimulationAccess::bondPotential ( )

inline

Get the PairPotential.

Definition at line 338 of file SimulationAccess.h.

Referenced by DdMd::Integrator::computeForces(), and DdMd::Integrator::computeForcesAndVirial().

AnglePotential & DdMd::SimulationAccess::anglePotential ( )

inline

Get the AnglePotential.

Definition at line 346 of file SimulationAccess.h.

Referenced by DdMd::Integrator::computeForces(), and DdMd::Integrator::computeForcesAndVirial().

DihedralPotential & DdMd::SimulationAccess::dihedralPotential ( )

inline

Get the DihedralPotential.

Definition at line 354 of file SimulationAccess.h.

Referenced by DdMd::Integrator::computeForces(), and DdMd::Integrator::computeForcesAndVirial().

ExternalPotential & DdMd::SimulationAccess::externalPotential ( )

inline

Get the ExternalPotential.

Definition at line 362 of file SimulationAccess.h.

Referenced by DdMd::Integrator::computeForces(), and DdMd::Integrator::computeForcesAndVirial().

EnergyEnsemble & DdMd::SimulationAccess::energyEnsemble ( )

inline

Get the EnergyEnsemble.

Definition at line 369 of file SimulationAccess.h.

Referenced by DdMd::NvtLangevinIntegrator::setup().

BoundaryEnsemble & DdMd::SimulationAccess::boundaryEnsemble ( )

inline

Get the BoundaryEnsemble.

Definition at line 372 of file SimulationAccess.h.

Referenced by DdMd::TwoStepIntegrator::run(), and DdMd::Integrator::setupAtoms().

Random & DdMd::SimulationAccess::random ( )

inline

Get the Random number generator.

Definition at line 375 of file SimulationAccess.h.

Referenced by DdMd::NvtLangevinIntegrator::integrateStep2().

Domain & DdMd::SimulationAccess::domain ( )

inline

Get the Domain.

Definition at line 378 of file SimulationAccess.h.

Referenced by DdMd::Integrator::computeForcesAndVirial(), DdMd::NphIntegrator::integrateStep1(), DdMd::NptIntegrator::integrateStep1(), DdMd::NvtIntegrator::integrateStep2(), DdMd::NphIntegrator::integrateStep2(), DdMd::NptIntegrator::integrateStep2(), DdMd::Integrator::isExchangeNeeded(), DdMd::Integrator::outputStatistics(), DdMd::TwoStepIntegrator::run(), DdMd::NvtIntegrator::setup(), DdMd::NphIntegrator::setup(), DdMd::NptIntegrator::setup(), and DdMd::Integrator::time().

Exchanger & DdMd::SimulationAccess::exchanger ( )

inline

Get the Exchanger.

Definition at line 381 of file SimulationAccess.h.

Referenced by DdMd::Integrator::computeForces(), DdMd::Integrator::computeForcesAndVirial(), DdMd::TwoStepIntegrator::run(), and DdMd::Integrator::setupAtoms().

FileMaster & DdMd::SimulationAccess::fileMaster ( )

inline

Get the FileMaster.

Definition at line 384 of file SimulationAccess.h.

int DdMd::SimulationAccess::nAtomType ( )

inline

Get maximum number of atom types.

Definition at line 387 of file SimulationAccess.h.

Referenced by DdMd::NvtIntegrator::loadParameters(), DdMd::NphIntegrator::loadParameters(), DdMd::NveIntegrator::loadParameters(), DdMd::NptIntegrator::loadParameters(), DdMd::NvtLangevinIntegrator::loadParameters(), DdMd::NvtIntegrator::readParameters(), DdMd::NveIntegrator::readParameters(), DdMd::NphIntegrator::readParameters(), DdMd::NptIntegrator::readParameters(), DdMd::NvtLangevinIntegrator::readParameters(), DdMd::NvtIntegrator::setup(), DdMd::NphIntegrator::setup(), DdMd::NveIntegrator::setup(), DdMd::NptIntegrator::setup(), and DdMd::NvtLangevinIntegrator::setup().

int DdMd::SimulationAccess::nBondType ( )

inline

Get maximum number of bond types.

Definition at line 391 of file SimulationAccess.h.

Referenced by DdMd::Integrator::computeForces(), DdMd::Integrator::computeForcesAndVirial(), and DdMd::Integrator::outputStatistics().

int DdMd::SimulationAccess::nAngleType ( )

inline

Get maximum number of angle types.

Definition at line 396 of file SimulationAccess.h.

Referenced by DdMd::Integrator::computeForces(), DdMd::Integrator::computeForcesAndVirial(), and DdMd::Integrator::outputStatistics().

int DdMd::SimulationAccess::nDihedralType ( )

inline

Get maximum number of dihedral types.

Definition at line 401 of file SimulationAccess.h.

Referenced by DdMd::Integrator::computeForces(), DdMd::Integrator::computeForcesAndVirial(), and DdMd::Integrator::outputStatistics().

bool DdMd::SimulationAccess::hasExternal ( )

inline

Does this simulation have an external potential?

Definition at line 406 of file SimulationAccess.h.

Referenced by DdMd::Integrator::computeForces(), DdMd::Integrator::computeForcesAndVirial(), and DdMd::Integrator::outputStatistics().

AtomType & DdMd::SimulationAccess::atomType ( int i )

inline

Get an AtomType descriptor for atomtype i.

Definition at line 410 of file SimulationAccess.h.

MaskPolicy DdMd::SimulationAccess::maskedPairPolicy ( ) const

inline

Return the value of the mask policy (MaskNone or MaskBonded).

Definition at line 413 of file SimulationAccess.h.

bool DdMd::SimulationAccess::reverseUpdateFlag ( ) const

inline

Are forces evaluated by reverse communication (true) or not (false)?

Definition at line 416 of file SimulationAccess.h.

Referenced by DdMd::Integrator::computeForces(), and DdMd::Integrator::computeForcesAndVirial().

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

Detailed Description

Public Member Functions

Constructor & Destructor Documentation

Member Function Documentation