OpenMPCD::CUDA::Simulation Class Reference

MPCD simulation with Molecular Dynamics on CUDA-capable GPUs. More...

#include <Simulation.hpp>

Public Member Functions
	Simulation (const std::string &configurationFilename, const unsigned int rngSeed, const std::string &dir)
	The constructor. More...
	Simulation (const Configuration &configuration, const unsigned int rngSeed)
	The constructor. More...
	~Simulation ()
	The destructor. More...
const Configuration &	getConfiguration () const
	Returns the configuration. More...
void	warmup ()
	Performs the warmup step. More...
void	sweep ()
	Performs a sweep. More...
unsigned int	getNumberOfCompletedSweeps () const
	Returns the number of times sweep has completed, not counting warmup sweeps as performed by warmup. More...
unsigned int	getSimulationBoxSizeX () const
	Returns the size of the primary simulation box along the x direction. More...
unsigned int	getSimulationBoxSizeY () const
	Returns the size of the primary simulation box along the y direction. More...
unsigned int	getSimulationBoxSizeZ () const
	Returns the size of the primary simulation box along the z direction. More...
unsigned int	getCollisionCellCount () const
	Returns the number of collision cells. More...
bool	hasMPCFluid () const
	Returns whether an MPC fluid has been configured. More...
const MPCFluid::Base &	getMPCFluid () const
	Returns the MPC fluid. More...
const MPCSolute::Base< MPCParticlePositionType, MPCParticleVelocityType > &	getMPCSolute () const
	Returns the MPC solute. More...
const BoundaryCondition::Base *	getBoundaryConditions () const
	Returns the boundary conditions. More...
bool	hasSolute () const
	Returns true if Simulation has an instance of MPCSolute::Base. More...
FP	getMPCTime () const
	Returns the MPC time that has passed since the start of the simulation. More...
FP	getMPCTimestep () const
	Returns the MPC timestep. More...
std::string	getRundir () const
	Returns the directory containing the Simulation run data. More...
DeviceMemoryManager *	getDeviceMemoryManager ()
	Returns the Device memory manager. More...

Friends
class	OpenMPCDTest::CUDA::SimulationTest

Detailed Description

MPCD simulation with Molecular Dynamics on CUDA-capable GPUs.

For a description of the Maxwell-Boltzmann-Scaling Thermostat, see "Cell-level canonical sampling by velocity scaling for multiparticle collision dynamics simulations" by C. C. Huang, A. Chatterji, G. Sutmann, G. Gompper, and R. G. Winkler. Journal of Computational Physics 229 (2010) 168-177. DOI:10.1016/j.jcp.2009.09.024

Definition at line 48 of file CUDA/Simulation.hpp.

Constructor & Destructor Documentation

Simulation() [1/2]

OpenMPCD::CUDA::Simulation::Simulation	(	const std::string &	configurationFilename,
		const unsigned int	rngSeed,
		const std::string &	dir
	)

The constructor.

Parameters

[in]	configurationFilename	The path to the simulation configuration.
[in]	rngSeed	The seed for the random number generator.
[in]	dir	The directory where simulation runs will be saved.

Simulation() [2/2]

OpenMPCD::CUDA::Simulation::Simulation	(	const Configuration &	configuration,
		const unsigned int	rngSeed
	)

The constructor.

Parameters

[in]	configuration	The configuration instance.
[in]	rngSeed	The seed for the random number generator.

~Simulation()

OpenMPCD::CUDA::Simulation::~Simulation

(

)

The destructor.

Member Function Documentation

getBoundaryConditions()

const BoundaryCondition::Base* OpenMPCD::CUDA::Simulation::getBoundaryConditions ( ) const

inline

Returns the boundary conditions.

Definition at line 182 of file CUDA/Simulation.hpp.

getCollisionCellCount()

unsigned int OpenMPCD::CUDA::Simulation::getCollisionCellCount ( ) const

inline

Returns the number of collision cells.

Definition at line 129 of file CUDA/Simulation.hpp.

getConfiguration()

const Configuration& OpenMPCD::CUDA::Simulation::getConfiguration ( ) const

inline

Returns the configuration.

Definition at line 81 of file CUDA/Simulation.hpp.

getDeviceMemoryManager()

DeviceMemoryManager* OpenMPCD::CUDA::Simulation::getDeviceMemoryManager ( )

inline

Returns the Device memory manager.

Definition at line 224 of file CUDA/Simulation.hpp.

getMPCFluid()

const MPCFluid::Base& OpenMPCD::CUDA::Simulation::getMPCFluid ( ) const

inline

Returns the MPC fluid.

Exceptions

OpenMPCD::InvalidCallException

If OPENMPCD_DEBUG is defined, throws if !hasMPCFluid().

Definition at line 152 of file CUDA/Simulation.hpp.

getMPCSolute()

const MPCSolute::Base< MPCParticlePositionType, MPCParticleVelocityType>& OpenMPCD::CUDA::Simulation::getMPCSolute ( ) const

inline

Returns the MPC solute.

Exceptions

OpenMPCD::InvalidCallException

If OPENMPCD_DEBUG is defined, throws if no solute has been configured.

Definition at line 169 of file CUDA/Simulation.hpp.

getMPCTime()

FP OpenMPCD::CUDA::Simulation::getMPCTime ( ) const

inline

Returns the MPC time that has passed since the start of the simulation.

Definition at line 200 of file CUDA/Simulation.hpp.

getMPCTimestep()

FP OpenMPCD::CUDA::Simulation::getMPCTimestep ( ) const

inline

Returns the MPC timestep.

Definition at line 208 of file CUDA/Simulation.hpp.

getNumberOfCompletedSweeps()

unsigned int OpenMPCD::CUDA::Simulation::getNumberOfCompletedSweeps

(

)

const

Returns the number of times sweep has completed, not counting warmup sweeps as performed by warmup.

getRundir()

std::string OpenMPCD::CUDA::Simulation::getRundir ( ) const

inline

Returns the directory containing the Simulation run data.

Definition at line 216 of file CUDA/Simulation.hpp.

getSimulationBoxSizeX()

unsigned int OpenMPCD::CUDA::Simulation::getSimulationBoxSizeX ( ) const

inline

Returns the size of the primary simulation box along the x direction.

Definition at line 105 of file CUDA/Simulation.hpp.

getSimulationBoxSizeY()

unsigned int OpenMPCD::CUDA::Simulation::getSimulationBoxSizeY ( ) const

inline

Returns the size of the primary simulation box along the y direction.

Definition at line 113 of file CUDA/Simulation.hpp.

getSimulationBoxSizeZ()

unsigned int OpenMPCD::CUDA::Simulation::getSimulationBoxSizeZ ( ) const

inline

Returns the size of the primary simulation box along the z direction.

Definition at line 121 of file CUDA/Simulation.hpp.

hasMPCFluid()

bool OpenMPCD::CUDA::Simulation::hasMPCFluid ( ) const

inline

Returns whether an MPC fluid has been configured.

Definition at line 141 of file CUDA/Simulation.hpp.

hasSolute()

bool OpenMPCD::CUDA::Simulation::hasSolute ( ) const

inline

Returns true if Simulation has an instance of MPCSolute::Base.

Definition at line 191 of file CUDA/Simulation.hpp.

sweep()

void OpenMPCD::CUDA::Simulation::sweep

(

)

Performs a sweep.

warmup()

void OpenMPCD::CUDA::Simulation::warmup

(

)

Performs the warmup step.

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

• CUDA/Simulation.hpp