Base class for MPC fluids. More...

#include <Base.hpp>

Inheritance diagram for OpenMPCD::CUDA::MPCFluid::Base:

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Collaboration diagram for OpenMPCD::CUDA::MPCFluid::Base:

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Public Member Functions
virtual	~Base ()
	The destructor. More...

unsigned int	getParticleCount () const
	Returns the number of MPC fluid particles. More...

virtual unsigned int	getNumberOfLogicalEntities () const =0
	Returns the number of logical entities in the fluid. More...

virtual bool	numberOfParticlesPerLogicalEntityIsConstant () const =0
	Returns whether all logical entities consist of the same number of MPC particles. More...

virtual unsigned int	getNumberOfParticlesPerLogicalEntity () const
	Returns the number of MPC particles per logical entity. More...

void	fetchFromDevice () const
	Copies the MPC fluid particles from the CUDA Device to the Host. More...

const RemotelyStoredVector< const MPCParticlePositionType >	getPosition (const unsigned int particleID) const
	Returns a MPC fluid particle's position vector. More...

const RemotelyStoredVector< const MPCParticleVelocityType >	getVelocity (const unsigned int particleID) const
	Returns a MPC fluid particle's velocity vector. More...

void	setPositionsAndVelocities (const MPCParticlePositionType const positions, const MPCParticleVelocityType const velocities)
	Sets the positions and velocities of the particles on the Device. More...

const MPCParticlePositionType *	getDevicePositions () const
	Returns a const pointer to the MPC fluid positions on the Device. More...

MPCParticlePositionType *	getDevicePositions ()
	Returns a pointer to the MPC fluid positions on the Device. More...

MPCParticleVelocityType *	getDeviceVelocities ()
	Returns a pointer to the MPC fluid velocities on the Device. More...

const MPCParticleVelocityType *	getDeviceVelocities () const
	Returns a const pointer to the MPC fluid velocities on the Device. More...

MPCParticlePositionType *	getHostPositions ()
	Returns a pointer to the MPC fluid positions on the Host. More...

MPCParticleVelocityType *	getHostVelocities ()
	Returns a pointer to the MPC fluid velocities on the Host. More...

Instrumentation::Base &	getInstrumentation () const
	Returns the fluid instrumentation. More...

void	writeToSnapshot (VTFSnapshotFile *const snapshot) const
	Writes the particle positions and velocities to the given snapshot file. More...

void	findMatchingParticlesOnHost (bool(func)(const RemotelyStoredVector< const MPCParticlePositionType > &, const RemotelyStoredVector< const MPCParticleVelocityType > &), std::vector< unsigned int > const matches, unsigned int *const matchCount) const
	Computes, on the Host, which MPC particles match the criterion represented by `func`. More...

void	saveLogicalEntityCentersOfMassToDeviceMemory (MPCParticlePositionType *const buffer) const
	Computes the center of mass for each logical entity, and saves their coordinates in the given Device buffer. More...

Static Public Member Functions
static unsigned int	getParticleMass ()
	Returns the MPC fluid particle mass. More...

Protected Member Functions
	Base (const CUDA::Simulation const sim, const unsigned int count, const FP streamingTimestep_, RNG &rng_, DeviceMemoryManager const devMemMgr)
	The constructor. More...

virtual void	stream ()=0
	Performs a streaming step. More...

void	pushToDevice ()
	Copies the MPC fluid particles from the Host to the CUDA Device. More...

void	initializeVelocitiesOnHost () const
	Initializes the fluid particles velocities in Host memory. More...

Static Protected Member Functions
static void	globalUnbiasedThermostat (const FP kT, MPCParticleVelocityType *const velocities, const unsigned int particleCount)
	Scales all MPC fluid particle velocities so that the global temperature matches the given target. More...

static const Vector3D< MPCParticleVelocityType >	getTotalMomentum (const MPCParticleVelocityType *const velocities, const unsigned int particleCount)
	Returns the total momentum of the given MPC fluid particles. More...

static const Vector3D< MPCParticleVelocityType >	getMeanMomentum (const MPCParticleVelocityType *const velocities, const unsigned int particleCount)
	Returns the mean momentum of the given MPC fluid particles. More...

static FP	getKineticEnergy (const MPCParticleVelocityType *const velocities, const unsigned int particleCount)
	Returns the total kinetic energy of the MPC fluid. More...

static FP	getkTViaKineticEnergy (const MPCParticleVelocityType *const velocities, const unsigned int particleCount)
	Returns the product of Boltzmann's constant with the MPC fluid temperature, as measured by the total kinetic energy of the MPC fluid. More...

Protected Attributes
const CUDA::Simulation *const	simulation
	The simulation instance. More...

DeviceMemoryManager *const	deviceMemoryManager
	The Device memory manager. More...

Instrumentation::Base *	instrumentation
	The fluid instrumentation. More...

RNG	rng
	The random number generator. More...

MPCParticlePositionType *	mpcParticlePositions
	Host pointer for the MPC particle positions. More...

MPCParticleVelocityType *	mpcParticleVelocities
	Host pointer for the MPC particle positions. More...

MPCParticlePositionType *	d_mpcParticlePositions
	Device pointer for the MPC particle positions. More...

MPCParticleVelocityType *	d_mpcParticleVelocities
	Device pointer for the MPC particle positions. More...

const unsigned int	numberOfParticles
	The number of fluid particles. More...

const FP	streamingTimestep
	The timestep for a streaming step. More...

Static Protected Attributes
static const unsigned int	mpcParticleMass = 1
	The mass of each MPC particle. More...

Friends
class	CUDA::Simulation

Detailed Description

Base class for MPC fluids.

The MPC fluid consists of a certain number of logical entities, each of which consists of one or more MPC particles.

Examples of logical entities include linear polymers, ring polymers, and dendrimers. The MPC particles (i.e. the fundamental objects that MPC is concerned with) that would make up those logical entities would typically couple to each other via interaction potentials that depend on the kind of MPC fluid at hand.

Definition at line 40 of file CUDA/MPCFluid/Base.hpp.

Constructor & Destructor Documentation

◆ Base()

OpenMPCD::CUDA::MPCFluid::Base::Base	(	const CUDA::Simulation *const	sim,
		const unsigned int	count,
		const FP	streamingTimestep_,
		RNG &	rng_,
		DeviceMemoryManager *const	devMemMgr
	)

protected

The constructor.

This constructor neither initializes the fluid state on Host or Device, nor does it synchronize Host and Device.

Parameters

[in]	sim	The simulation instance.
[in]	count	The number of fluid particles.
[in]	streamingTimestep_	The timestep for a streaming step.
[in]	rng_	A random number generator to seed this instance's RNG with.
[in]	devMemMgr	The Device memory manager.

◆ ~Base()

virtual OpenMPCD::CUDA::MPCFluid::Base::~Base ( )

virtual

The destructor.

Member Function Documentation

◆ fetchFromDevice()

void OpenMPCD::CUDA::MPCFluid::Base::fetchFromDevice ( ) const

Copies the MPC fluid particles from the CUDA Device to the Host.

◆ findMatchingParticlesOnHost()

void OpenMPCD::CUDA::MPCFluid::Base::findMatchingParticlesOnHost	(	bool(*)(const RemotelyStoredVector< const MPCParticlePositionType > &, const RemotelyStoredVector< const MPCParticleVelocityType > &)	func,
		std::vector< unsigned int > *const	matches,
		unsigned int *const	matchCount
	)		const

Computes, on the Host, which MPC particles match the criterion represented by func.

Warning: This function operates only on the data that were current the last time fetchFromDevice was called.

Parameters

[in]	func	Iff this function returns true, the MPC particles are considered to satisfy the criterion. The first argument is the particle's position, the second its velocity.
[out]	matches	Will hold the IDs of the particles that satisfied the criterion; may be `nullptr` if not needed.
[out]	matchCount	Will hold the number of particles that satisfied the criterion; may be `nullptr` if not needed.

◆ getDevicePositions() [1/2]

MPCParticlePositionType* OpenMPCD::CUDA::MPCFluid::Base::getDevicePositions ( )

inline

Returns a pointer to the MPC fluid positions on the Device.

Definition at line 169 of file CUDA/MPCFluid/Base.hpp.

◆ getDevicePositions() [2/2]

const MPCParticlePositionType* OpenMPCD::CUDA::MPCFluid::Base::getDevicePositions ( ) const

inline

Returns a const pointer to the MPC fluid positions on the Device.

Definition at line 161 of file CUDA/MPCFluid/Base.hpp.

◆ getDeviceVelocities() [1/2]

MPCParticleVelocityType* OpenMPCD::CUDA::MPCFluid::Base::getDeviceVelocities ( )

inline

Returns a pointer to the MPC fluid velocities on the Device.

Definition at line 177 of file CUDA/MPCFluid/Base.hpp.

◆ getDeviceVelocities() [2/2]

const MPCParticleVelocityType* OpenMPCD::CUDA::MPCFluid::Base::getDeviceVelocities ( ) const

inline

Returns a const pointer to the MPC fluid velocities on the Device.

Definition at line 185 of file CUDA/MPCFluid/Base.hpp.

◆ getHostPositions()

MPCParticlePositionType* OpenMPCD::CUDA::MPCFluid::Base::getHostPositions ( )

inline

Returns a pointer to the MPC fluid positions on the Host.

Definition at line 193 of file CUDA/MPCFluid/Base.hpp.

◆ getHostVelocities()

MPCParticleVelocityType* OpenMPCD::CUDA::MPCFluid::Base::getHostVelocities ( )

inline

Returns a pointer to the MPC fluid velocities on the Host.

Definition at line 201 of file CUDA/MPCFluid/Base.hpp.

◆ getInstrumentation()

Instrumentation::Base& OpenMPCD::CUDA::MPCFluid::Base::getInstrumentation ( ) const

inline

Returns the fluid instrumentation.

Exceptions

NULLPointerException If OPENMPCD_DEBUG is defined, throws if instrumentation is a NULL pointer.

Definition at line 210 of file CUDA/MPCFluid/Base.hpp.

◆ getKineticEnergy()

static FP OpenMPCD::CUDA::MPCFluid::Base::getKineticEnergy	(	const MPCParticleVelocityType *const	velocities,
		const unsigned int	particleCount
	)

staticprotected

Returns the total kinetic energy of the MPC fluid.

Parameters

[in]	velocities	The velocities of the MPC fluid particles on the Host.
[in]	particleCount	The number of MPC fluid particles.

◆ getkTViaKineticEnergy()

static FP OpenMPCD::CUDA::MPCFluid::Base::getkTViaKineticEnergy	(	const MPCParticleVelocityType *const	velocities,
		const unsigned int	particleCount
	)

inlinestaticprotected

Returns the product of Boltzmann's constant with the MPC fluid temperature, as measured by the total kinetic energy of the MPC fluid.

Parameters

[in]	velocities	The velocities of the MPC fluid particles on the Host.
[in]	particleCount	The number of MPC fluid particles.

Definition at line 335 of file CUDA/MPCFluid/Base.hpp.

◆ getMeanMomentum()

static const Vector3D<MPCParticleVelocityType> OpenMPCD::CUDA::MPCFluid::Base::getMeanMomentum	(	const MPCParticleVelocityType *const	velocities,
		const unsigned int	particleCount
	)

staticprotected

Returns the mean momentum of the given MPC fluid particles.

Parameters

[in]	velocities	The velocities of the MPC fluid particles on the Host.
[in]	particleCount	The number of MPC fluid particles.

◆ getNumberOfLogicalEntities()

virtual unsigned int OpenMPCD::CUDA::MPCFluid::Base::getNumberOfLogicalEntities ( ) const

pure virtual

Returns the number of logical entities in the fluid.

Implemented in OpenMPCD::CUDA::MPCFluid::GaussianDumbbells, OpenMPCD::CUDA::MPCFluid::HarmonicTrimers, OpenMPCD::CUDA::MPCFluid::GaussianChains, OpenMPCD::CUDA::MPCFluid::GaussianRods, and OpenMPCD::CUDA::MPCFluid::Simple.

◆ getNumberOfParticlesPerLogicalEntity()

virtual unsigned int OpenMPCD::CUDA::MPCFluid::Base::getNumberOfParticlesPerLogicalEntity ( ) const

virtual

Returns the number of MPC particles per logical entity.

Exceptions

OpenMPCD::InvalidCallException Throws if !numberOfParticlesPerLogicalEntityIsConstant().

Reimplemented in OpenMPCD::CUDA::MPCFluid::GaussianDumbbells, OpenMPCD::CUDA::MPCFluid::HarmonicTrimers, OpenMPCD::CUDA::MPCFluid::GaussianChains, OpenMPCD::CUDA::MPCFluid::GaussianRods, and OpenMPCD::CUDA::MPCFluid::Simple.

◆ getParticleCount()

unsigned int OpenMPCD::CUDA::MPCFluid::Base::getParticleCount ( ) const

inline

Returns the number of MPC fluid particles.

Definition at line 72 of file CUDA/MPCFluid/Base.hpp.

◆ getParticleMass()

static unsigned int OpenMPCD::CUDA::MPCFluid::Base::getParticleMass ( )

inlinestatic

Returns the MPC fluid particle mass.

Definition at line 80 of file CUDA/MPCFluid/Base.hpp.

◆ getPosition()

const RemotelyStoredVector<const MPCParticlePositionType> OpenMPCD::CUDA::MPCFluid::Base::getPosition ( const unsigned int particleID ) const

Returns a MPC fluid particle's position vector.

Warning: This function only returns the position that was current the last time fetchFromDevice was called.

Exceptions

OutOfBoundsException If OPENMPCD_DEBUG is defined, throws if particleID >= getMPCParticleCount()

Parameters

[in] particleID The particle ID.

◆ getTotalMomentum()

static const Vector3D<MPCParticleVelocityType> OpenMPCD::CUDA::MPCFluid::Base::getTotalMomentum	(	const MPCParticleVelocityType *const	velocities,
		const unsigned int	particleCount
	)

staticprotected

Returns the total momentum of the given MPC fluid particles.

Parameters

[in]	velocities	The velocities of the MPC fluid particles on the Host.
[in]	particleCount	The number of MPC fluid particles.

◆ getVelocity()

const RemotelyStoredVector<const MPCParticleVelocityType> OpenMPCD::CUDA::MPCFluid::Base::getVelocity ( const unsigned int particleID ) const

Returns a MPC fluid particle's velocity vector.

Warning: This function only returns the velocity that was current the last time fetchFromDevice was called.

Exceptions

OutOfBoundsException If OPENMPCD_DEBUG is defined, throws if particleID >= getMPCParticleCount()

Parameters

[in] particleID The particle ID.

◆ globalUnbiasedThermostat()

static void OpenMPCD::CUDA::MPCFluid::Base::globalUnbiasedThermostat	(	const FP	kT,
		MPCParticleVelocityType *const	velocities,
		const unsigned int	particleCount
	)

staticprotected

Scales all MPC fluid particle velocities so that the global temperature matches the given target.

Parameters

[in]	kT	The target temperature, multiplied by Boltzmann's constant.
[in,out]	velocities	The MPC fluid particle velocities on the Host.
[in]	particleCount	The number of MPC fluid particles.

◆ initializeVelocitiesOnHost()

void OpenMPCD::CUDA::MPCFluid::Base::initializeVelocitiesOnHost ( ) const

protected

Initializes the fluid particles velocities in Host memory.

◆ numberOfParticlesPerLogicalEntityIsConstant()

virtual bool OpenMPCD::CUDA::MPCFluid::Base::numberOfParticlesPerLogicalEntityIsConstant ( ) const

pure virtual

Returns whether all logical entities consist of the same number of MPC particles.

The value of this function will remain unchanged for the lifetime of the instance.

Implemented in OpenMPCD::CUDA::MPCFluid::GaussianDumbbells, OpenMPCD::CUDA::MPCFluid::HarmonicTrimers, OpenMPCD::CUDA::MPCFluid::GaussianChains, OpenMPCD::CUDA::MPCFluid::GaussianRods, and OpenMPCD::CUDA::MPCFluid::Simple.

◆ pushToDevice()

void OpenMPCD::CUDA::MPCFluid::Base::pushToDevice ( )

protected

Copies the MPC fluid particles from the Host to the CUDA Device.

◆ saveLogicalEntityCentersOfMassToDeviceMemory()

void OpenMPCD::CUDA::MPCFluid::Base::saveLogicalEntityCentersOfMassToDeviceMemory ( MPCParticlePositionType *const buffer ) const

Computes the center of mass for each logical entity, and saves their coordinates in the given Device buffer.

The computation is performed with the data as it currently exists on the Device.

Exceptions

OpenMPCD::NULLPointerException Throws if buffer == nullptr. *

Parameters

[out] buffer The device buffer to save the coordinates to. It must be able to hold at least 3 * getNumberOfLogicalEntities() elements. The first element in the buffer will be the x coordinate of the center of mass of the first logical entity, followed by the y and z coordinates. After that, the second entity's coordinates follow, and so on.

◆ setPositionsAndVelocities()

void OpenMPCD::CUDA::MPCFluid::Base::setPositionsAndVelocities	(	const MPCParticlePositionType *const	positions,
		const MPCParticleVelocityType *const	velocities
	)

Sets the positions and velocities of the particles on the Device.

Exceptions

OpenMPCD::NULLPointerException If OPENMPCD_DEBUG is defined, throws if positions == nullptr or velocities == nullptr.

Parameters

[in]	positions	An array holding `3 * getParticleCount()` values on the Host; first, the `x`, `y`, and `z` coordinates of the first atom, then those of the second, etc.
[in]	velocities	An array holding `3 * getParticleCount()` values on the Host; first, the `x`, `y`, and `z` velocities of the first atom, then those of the second, etc.

◆ stream()

virtual void OpenMPCD::CUDA::MPCFluid::Base::stream ( )

protectedpure virtual

Performs a streaming step.

Implemented in OpenMPCD::CUDA::MPCFluid::GaussianDumbbells, OpenMPCD::CUDA::MPCFluid::HarmonicTrimers, OpenMPCD::CUDA::MPCFluid::GaussianChains, OpenMPCD::CUDA::MPCFluid::GaussianRods, and OpenMPCD::CUDA::MPCFluid::Simple.

◆ writeToSnapshot()

void OpenMPCD::CUDA::MPCFluid::Base::writeToSnapshot ( VTFSnapshotFile *const snapshot ) const

Writes the particle positions and velocities to the given snapshot file.

This function will call fetchFromDevice, and write the current Device data to the given snapshot file.

Exceptions

OpenMPCD::NULLPointerException	Throws if `snapshot == nullptr`.
OpenMPCD::InvalidArgumentException	Throws if the number of atoms declared in the snapshot does not match the number of particles in this instance.
OpenMPCD::InvalidArgumentException	Throws if the given snapshot is not in write mode.

Parameters

[in,out] snapshot The snapshot file.

Member Data Documentation

◆ d_mpcParticlePositions

MPCParticlePositionType* OpenMPCD::CUDA::MPCFluid::Base::d_mpcParticlePositions

protected

Device pointer for the MPC particle positions.

Definition at line 363 of file CUDA/MPCFluid/Base.hpp.

◆ d_mpcParticleVelocities

MPCParticleVelocityType* OpenMPCD::CUDA::MPCFluid::Base::d_mpcParticleVelocities

protected

Device pointer for the MPC particle positions.

Definition at line 364 of file CUDA/MPCFluid/Base.hpp.

◆ deviceMemoryManager

DeviceMemoryManager* const OpenMPCD::CUDA::MPCFluid::Base::deviceMemoryManager

protected

The Device memory manager.

Definition at line 354 of file CUDA/MPCFluid/Base.hpp.

◆ instrumentation

Instrumentation::Base* OpenMPCD::CUDA::MPCFluid::Base::instrumentation

protected

The fluid instrumentation.

Definition at line 356 of file CUDA/MPCFluid/Base.hpp.

◆ mpcParticleMass

const unsigned int OpenMPCD::CUDA::MPCFluid::Base::mpcParticleMass = 1

staticprotected

The mass of each MPC particle.

Definition at line 351 of file CUDA/MPCFluid/Base.hpp.

◆ mpcParticlePositions

MPCParticlePositionType* OpenMPCD::CUDA::MPCFluid::Base::mpcParticlePositions

mutableprotected

Host pointer for the MPC particle positions.

Definition at line 360 of file CUDA/MPCFluid/Base.hpp.

◆ mpcParticleVelocities

MPCParticleVelocityType* OpenMPCD::CUDA::MPCFluid::Base::mpcParticleVelocities

mutableprotected

Host pointer for the MPC particle positions.

Definition at line 361 of file CUDA/MPCFluid/Base.hpp.

◆ numberOfParticles

const unsigned int OpenMPCD::CUDA::MPCFluid::Base::numberOfParticles

protected

The number of fluid particles.

Definition at line 366 of file CUDA/MPCFluid/Base.hpp.

◆ rng

RNG OpenMPCD::CUDA::MPCFluid::Base::rng

mutableprotected

The random number generator.

Definition at line 358 of file CUDA/MPCFluid/Base.hpp.

◆ simulation

const CUDA::Simulation* const OpenMPCD::CUDA::MPCFluid::Base::simulation

protected

The simulation instance.

Definition at line 353 of file CUDA/MPCFluid/Base.hpp.

◆ streamingTimestep

const FP OpenMPCD::CUDA::MPCFluid::Base::streamingTimestep

protected

The timestep for a streaming step.

Definition at line 368 of file CUDA/MPCFluid/Base.hpp.

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

CUDA/MPCFluid/Base.hpp

Public Member Functions

Static Public Member Functions

Protected Member Functions

Static Protected Member Functions

Protected Attributes

Static Protected Attributes

Friends

Detailed Description

Constructor & Destructor Documentation

◆ Base()

◆ ~Base()

Member Function Documentation

◆ fetchFromDevice()

◆ findMatchingParticlesOnHost()

◆ getDevicePositions() [1/2]

◆ getDevicePositions() [2/2]

◆ getDeviceVelocities() [1/2]

◆ getDeviceVelocities() [2/2]

◆ getHostPositions()

◆ getHostVelocities()

◆ getInstrumentation()

◆ getKineticEnergy()

◆ getkTViaKineticEnergy()

◆ getMeanMomentum()

◆ getNumberOfLogicalEntities()

◆ getNumberOfParticlesPerLogicalEntity()

◆ getParticleCount()

◆ getParticleMass()

◆ getPosition()

◆ getTotalMomentum()

◆ getVelocity()

◆ globalUnbiasedThermostat()

◆ initializeVelocitiesOnHost()

◆ numberOfParticlesPerLogicalEntityIsConstant()

◆ pushToDevice()

◆ saveLogicalEntityCentersOfMassToDeviceMemory()

◆ setPositionsAndVelocities()

◆ stream()

◆ writeToSnapshot()

Member Data Documentation

◆ d_mpcParticlePositions

◆ d_mpcParticleVelocities

◆ deviceMemoryManager

◆ instrumentation

◆ mpcParticleMass

◆ mpcParticlePositions

◆ mpcParticleVelocities

◆ numberOfParticles

◆ rng

◆ simulation

◆ streamingTimestep