Contains implementation details used in OpenMPCD::CUDA::MPCSolute::StarPolymers. More...

Classes
class	ParticleType
	Holds the enumeration of particle types for star polymers. More...

Functions
OPENMPCD_CUDA_HOST_AND_DEVICE std::size_t	getParticleCountPerStar (const std::size_t armCountPerStar, const std::size_t particleCountPerArm, const bool hasMagneticParticles)
	Returns the total number of particles per star. More...

OPENMPCD_CUDA_HOST_AND_DEVICE std::size_t	getParticleCount (const std::size_t starCount, const std::size_t armCountPerStar, const std::size_t particleCountPerArm, const bool hasMagneticParticles)
	Returns the total number of particles in a `StarPolymers` instance. More...

OPENMPCD_CUDA_HOST_AND_DEVICE void	getParticleStructureIndices (const std::size_t particleID, const std::size_t starCount, const std::size_t armCountPerStar, const std::size_t particleCountPerArm, const bool hasMagneticParticles, std::size_t const starID, bool const isCoreParticle, std::size_t const armID, bool const isMagneticParticle, std::size_t *const particleIDInArm)
	Computes the structure indices of the particle ID given. More...

OPENMPCD_CUDA_HOST_AND_DEVICE ParticleType::Enum	getParticleType (const std::size_t particleID, const std::size_t starCount, const std::size_t armCountPerStar, const std::size_t particleCountPerArm, const bool hasMagneticParticles)
	Returns the particle type that corresponds to the given ID. More...

OPENMPCD_CUDA_HOST_AND_DEVICE bool	particlesAreBonded (const std::size_t particleID1, const std::size_t particleID2, const std::size_t starCount, const std::size_t armCountPerStar, const std::size_t particleCountPerArm, const bool hasMagneticParticles)
	Returns whether the two given particles are bonded. More...

OPENMPCD_CUDA_HOST_AND_DEVICE std::size_t	getParticleTypeCombinationIndex (const ParticleType::Enum type1, const ParticleType::Enum type2)
	Returns a different integer, in a consecutive range starting from `0`, for every combination of particle types, except that the result is invariant under exchange of the two arguments. More...

template<typename T >
void	createInteractionsOnDevice (const T epsilon_core, const T epsilon_arm, const T epsilon_magnetic, const T sigma_core, const T sigma_arm, const T sigma_magnetic, const T D_core, const T D_arm, const T D_magnetic, const T magneticPrefactor, const Vector3D< T > dipoleOrientation, PairPotentials::WeeksChandlerAndersen_DistanceOffset< T > *const WCAPotentials, PairPotentials::FENE< T > const FENEPotentials, PairPotentials::MagneticDipoleDipoleInteraction_ConstantIdenticalDipoles< T > **const magneticPotential)
	Constructs the necessary interaction potentials in memory. More...

template<typename T >
void	destroyInteractionsOnDevice (PairPotentials::WeeksChandlerAndersen_DistanceOffset< T > const WCAPotentials, PairPotentials::FENE< T > const FENEPotentials, PairPotentials::MagneticDipoleDipoleInteraction_ConstantIdenticalDipoles< T > **const magneticPotential)
	Frees the memory allocated through `createInteractionsOnDevice`. More...

template<typename T >
const OPENMPCD_CUDA_HOST_AND_DEVICE Vector3D< T >	computeForceOnParticle1DueToParticle2 (const std::size_t particleID1, const std::size_t particleID2, const RemotelyStoredVector< const T > &position1, const RemotelyStoredVector< const T > &position2, const std::size_t starCount, const std::size_t armCountPerStar, const std::size_t particleCountPerArm, const bool hasMagneticParticles, PairPotentials::WeeksChandlerAndersen_DistanceOffset< T > const WCAPotentials, PairPotentials::FENE< T > const FENEPotentials, PairPotentials::MagneticDipoleDipoleInteraction_ConstantIdenticalDipoles< T > **const magneticPotential)
	Returns the force that is exerted on `particleID1` due to `particleID2`. More...

template<typename T >
__global__ void	createInteractionsOnDevice_kernel (const T epsilon_core, const T epsilon_arm, const T epsilon_magnetic, const T sigma_core, const T sigma_arm, const T sigma_magnetic, const T D_core, const T D_arm, const T D_magnetic, const T magneticPrefactor, const Vector3D< T > dipoleOrientation, PairPotentials::WeeksChandlerAndersen_DistanceOffset< T > const WCAPotentials, PairPotentials::FENE< T > const FENEPotentials, PairPotentials::MagneticDipoleDipoleInteraction_ConstantIdenticalDipoles< T > **const magneticPotential)
	Constructs the interaction potentials in Device memory. More...

template<typename T >
__global__ void	destroyInteractionsOnDevice_kernel (PairPotentials::WeeksChandlerAndersen_DistanceOffset< T > const WCAPotentials, PairPotentials::FENE< T > const FENEPotentials, PairPotentials::MagneticDipoleDipoleInteraction_ConstantIdenticalDipoles< T > **const magneticPotential)
	Frees the memory allocated through `createInteractionsOnDevice_kernel`. More...

Detailed Description

Contains implementation details used in OpenMPCD::CUDA::MPCSolute::StarPolymers.

Function Documentation

◆ computeForceOnParticle1DueToParticle2()

template<typename T >

const OPENMPCD_CUDA_HOST_AND_DEVICE Vector3D< T > OpenMPCD::CUDA::MPCSolute::ImplementationDetails::StarPolymers::computeForceOnParticle1DueToParticle2	(	const std::size_t	particleID1,
		const std::size_t	particleID2,
		const RemotelyStoredVector< const T > &	position1,
		const RemotelyStoredVector< const T > &	position2,
		const std::size_t	starCount,
		const std::size_t	armCountPerStar,
		const std::size_t	particleCountPerArm,
		const bool	hasMagneticParticles,
		PairPotentials::WeeksChandlerAndersen_DistanceOffset< T > **const	WCAPotentials,
		PairPotentials::FENE< T > **const	FENEPotentials,
		PairPotentials::MagneticDipoleDipoleInteraction_ConstantIdenticalDipoles< T > **const	magneticPotential
	)

Returns the force that is exerted on particleID1 due to particleID2.

The interactions passed in this function are additive, i.e. if the two particles match the criteria of multiple interactions, these matching interactions will all be applied.

Template Parameters

T	The underlying numeric type.

Parameters

[in]	particleID1	The ID of the first particle.
[in]	particleID2	The ID of the second particle, which must not be equal to `particleID1`.
[in]	position1	The position of the first particle.
[in]	position2	The position of the second particle.
[in]	starCount	The number of stars in the `StarPolymers` instance.
[in]	armCountPerStar	The number of polymer arms per star.
[in]	particleCountPerArm	The number of non-magnetic particles per arm.
[in]	hasMagneticParticles	Whether each arm has an additional, magnetic particle attached.
[in]	WCAPotentials	The array of allocated WCA potentials.
[in]	FENEPotentials	The array of allocated FENE potentials.
[in]	magneticPotential	The allocated magnetic potential.

Definition at line 471 of file StarPolymers_Implementation.hpp.

◆ createInteractionsOnDevice()

template<typename T >

void OpenMPCD::CUDA::MPCSolute::ImplementationDetails::StarPolymers::createInteractionsOnDevice	(	const T	epsilon_core,
		const T	epsilon_arm,
		const T	epsilon_magnetic,
		const T	sigma_core,
		const T	sigma_arm,
		const T	sigma_magnetic,
		const T	D_core,
		const T	D_arm,
		const T	D_magnetic,
		const T	magneticPrefactor,
		const Vector3D< T >	dipoleOrientation,
		PairPotentials::WeeksChandlerAndersen_DistanceOffset< T > ***const	WCAPotentials,
		PairPotentials::FENE< T > ***const	FENEPotentials,
		PairPotentials::MagneticDipoleDipoleInteraction_ConstantIdenticalDipoles< T > ***const	magneticPotential
	)

Constructs the necessary interaction potentials in memory.

The interaction parameters are described in the documentation of OpenMPCD::CUDA::MPCSolute::StarPolymers.

The arrays returned in the output parameters WCAPotentials and FENEPotentials contain the interactions of particles of type type1 and type2 at the array index getParticleTypeCombinationIndex(type1, type2).

Exceptions

OpenMPCD::NULLPointerException If OPENMPCD_DEBUG is defined, throws if either of the output arguments is nullptr.

Template Parameters

T	The underlying data type.

Parameters

[in]	epsilon_core	The \( \varepsilon_C \) parameter.
[in]	epsilon_arm	The \( \varepsilon_A \) parameter.
[in]	epsilon_magnetic	The \( \varepsilon_M \) parameter.
[in]	sigma_core	The \( \sigma_C \) parameter.
[in]	sigma_arm	The \( \sigma_A \) parameter.
[in]	sigma_magnetic	The \( \sigma_M \) parameter.
[in]	D_core	The \( D_C \) parameter.
[in]	D_arm	The \( D_A \) parameter.
[in]	D_magnetic	The \( D_M \) parameter.
[in]	magneticPrefactor	The `prefactor` argument to the magnetic interaction.
[in]	dipoleOrientation	Normalized vector that defines the orientation of the magnetic dipoles.
[out]	WCAPotentials	Returns an array of WCA potential instance pointers on the CUDA Device. The memory allocated this way has to be freed by `destroyInteractionOnDevice`.
[out]	FENEPotentials	Returns an array of FENE potential instance pointers on the CUDA Device. The memory allocated this way has to be freed by `destroyInteractionOnDevice`.
[out]	magneticPotential	Returns a pointer to an instance pointer for the magnetic potential on the CUDA Device. The memory allocated this way has to be freed by `destroyInteractionOnDevice`.

Definition at line 349 of file StarPolymers_Implementation.hpp.

◆ createInteractionsOnDevice_kernel()

template<typename T >

__global__ void OpenMPCD::CUDA::MPCSolute::ImplementationDetails::StarPolymers::createInteractionsOnDevice_kernel	(	const T	epsilon_core,
		const T	epsilon_arm,
		const T	epsilon_magnetic,
		const T	sigma_core,
		const T	sigma_arm,
		const T	sigma_magnetic,
		const T	D_core,
		const T	D_arm,
		const T	D_magnetic,
		const T	magneticPrefactor,
		const Vector3D< T >	dipoleOrientation,
		PairPotentials::WeeksChandlerAndersen_DistanceOffset< T > **const	WCAPotentials,
		PairPotentials::FENE< T > **const	FENEPotentials,
		PairPotentials::MagneticDipoleDipoleInteraction_ConstantIdenticalDipoles< T > **const	magneticPotential
	)

Constructs the interaction potentials in Device memory.

The interaction parameters are described in the documentation of OpenMPCD::CUDA::MPCSolute::StarPolymers.

The arrays returned in the output parameters WCAPotentials and FENEPotentials contain the interactions of particles of type type1 and type2 at the array index getParticleTypeCombinationIndex(type1, type2).

Template Parameters

T	The underlying data type.

Parameters

[in]	epsilon_core	The \( \varepsilon_C \) parameter.
[in]	epsilon_arm	The \( \varepsilon_A \) parameter.
[in]	epsilon_magnetic	The \( \varepsilon_M \) parameter.
[in]	sigma_core	The \( \sigma_C \) parameter.
[in]	sigma_arm	The \( \sigma_A \) parameter.
[in]	sigma_magnetic	The \( \sigma_M \) parameter.
[in]	D_core	The \( D_C \) parameter.
[in]	D_arm	The \( D_A \) parameter.
[in]	D_magnetic	The \( D_M \) parameter.
[in]	magneticPrefactor	The `prefactor` argument to the magnetic interaction.
[in]	dipoleOrientation	Normalized vector that defines the orientation of the magnetic dipoles.
[in]	WCAPotentials	Where to construct the WCA potential instances.
[in]	FENEPotentials	Where to construct the FENE potential instances.
[in]	magneticPotential	Where to construct the magnetic potential instances.

Definition at line 251 of file StarPolymers_Implementation.hpp.

◆ destroyInteractionsOnDevice()

template<typename T >

void OpenMPCD::CUDA::MPCSolute::ImplementationDetails::StarPolymers::destroyInteractionsOnDevice	(	PairPotentials::WeeksChandlerAndersen_DistanceOffset< T > **const	WCAPotentials,
		PairPotentials::FENE< T > **const	FENEPotentials,
		PairPotentials::MagneticDipoleDipoleInteraction_ConstantIdenticalDipoles< T > **const	magneticPotential
	)

Frees the memory allocated through createInteractionsOnDevice.

Exceptions

OpenMPCD::NULLPointerException If OPENMPCD_DEBUG is defined, throws if either of the arguments is nullptr, or if WCAPotentials or FENEPotentials are not arrays with non-nullptr entries at the indices returned by getParticleTypeCombinationIndex for the appropriate type combinations (all possible combinations for WCAPotentials, and Core-Arm, Arm-Arm, or Arm-Magnetic combinations for FENEPotentials), or if the entries are non-nullptr for invalid type combination indices.

Parameters

[in]	WCAPotentials	The array of allocated WCA potentials on the CUDA Device.
[in]	FENEPotentials	The array of allocated FENE potentials on the CUDA Device.
[in]	magneticPotential	The allocated magnetic potential on the CUDA Device.

Definition at line 450 of file StarPolymers_Implementation.hpp.

◆ destroyInteractionsOnDevice_kernel()

template<typename T >

__global__ void OpenMPCD::CUDA::MPCSolute::ImplementationDetails::StarPolymers::destroyInteractionsOnDevice_kernel	(	PairPotentials::WeeksChandlerAndersen_DistanceOffset< T > **const	WCAPotentials,
		PairPotentials::FENE< T > **const	FENEPotentials,
		PairPotentials::MagneticDipoleDipoleInteraction_ConstantIdenticalDipoles< T > **const	magneticPotential
	)

Frees the memory allocated through createInteractionsOnDevice_kernel.

Parameters

[in]	WCAPotentials	The array of allocated WCA potentials on the CUDA Device.
[in]	FENEPotentials	The array of allocated FENE potentials on the CUDA Device.
[in]	magneticPotential	The allocated magnetic potential on the CUDA Device.

Definition at line 392 of file StarPolymers_Implementation.hpp.

◆ getParticleCount()

OPENMPCD_CUDA_HOST_AND_DEVICE std::size_t OpenMPCD::CUDA::MPCSolute::ImplementationDetails::StarPolymers::getParticleCount	(	const std::size_t	starCount,
		const std::size_t	armCountPerStar,
		const std::size_t	particleCountPerArm,
		const bool	hasMagneticParticles
	)

inline

Returns the total number of particles in a StarPolymers instance.

Parameters

[in]	starCount	The number of stars in the `StarPolymers` instance.
[in]	armCountPerStar	The number of polymer arms per star.
[in]	particleCountPerArm	The number of non-magnetic particles per arm.
[in]	hasMagneticParticles	Whether each arm has an additional, magnetic particle attached.

Definition at line 42 of file StarPolymers_Implementation.hpp.

◆ getParticleCountPerStar()

OPENMPCD_CUDA_HOST_AND_DEVICE std::size_t OpenMPCD::CUDA::MPCSolute::ImplementationDetails::StarPolymers::getParticleCountPerStar	(	const std::size_t	armCountPerStar,
		const std::size_t	particleCountPerArm,
		const bool	hasMagneticParticles
	)

inline

Returns the total number of particles per star.

Parameters

[in]	armCountPerStar	The number of polymer arms per star.
[in]	particleCountPerArm	The number of non-magnetic particles per arm.
[in]	hasMagneticParticles	Whether each arm has an additional, magnetic particle attached.

Definition at line 29 of file StarPolymers_Implementation.hpp.

◆ getParticleStructureIndices()

OPENMPCD_CUDA_HOST_AND_DEVICE void OpenMPCD::CUDA::MPCSolute::ImplementationDetails::StarPolymers::getParticleStructureIndices	(	const std::size_t	particleID,
		const std::size_t	starCount,
		const std::size_t	armCountPerStar,
		const std::size_t	particleCountPerArm,
		const bool	hasMagneticParticles,
		std::size_t *const	starID,
		bool *const	isCoreParticle,
		std::size_t *const	armID,
		bool *const	isMagneticParticle,
		std::size_t *const	particleIDInArm
	)

inline

Computes the structure indices of the particle ID given.

The pointers given must not correspond to overlapping regions of memory.

Exceptions

OpenMPCD::NULLPointerException	If `OPENMPCD_DEBUG` is defined, throws if either `starID`, `isCoreParticle`, `armID`, `isMagneticParticl`, or `particleIDInArm` is `nullptr`.
OpenMPCD::InvalidArgumentException	If `OPENMPCD_DEBUG` is defined, throws if `particleID` is greater than or equal to the number of particles, as returned by `getParticleCount`.

Parameters

[in]	particleID	The particle ID to query.
[in]	starCount	The number of stars in the `StarPolymers` instance.
[in]	armCountPerStar	The number of polymer arms per star.
[in]	particleCountPerArm	The number of non-magnetic particles per arm.
[in]	hasMagneticParticles	Whether each arm has an additional, magnetic particle attached.
[out]	starID	The ID of the star the particle is in, running from `0` to `starCount - 1`, inclusive.
[out]	isCoreParticle	Whether the `particleID` corresponds to the star's core particle.
[out]	armID	If the particle is not a core particle, this is set the particle's arm's ID within the star, running from `0` to `armCountPerStar - 1`, inclusive. Otherwise, the value is left unchanged.
[out]	isMagneticParticle	Whether the `particleID` corresponds to a magnetic particle.
[out]	particleIDInArm	If `isCoreParticle`, the value is left unchanged. Otherwise, if the `particleID` corresponds to a magnetic particle, this is set to `particleCountPerArm`. Otherwise, the `particleID` corresponds to an arm particle, and this value is set to the particle's ID within the arm, running from `0` to `particleCountPerArm - 1`, inclusive.

Definition at line 56 of file StarPolymers_Implementation.hpp.

◆ getParticleType()

OPENMPCD_CUDA_HOST_AND_DEVICE ParticleType::Enum OpenMPCD::CUDA::MPCSolute::ImplementationDetails::StarPolymers::getParticleType	(	const std::size_t	particleID,
		const std::size_t	starCount,
		const std::size_t	armCountPerStar,
		const std::size_t	particleCountPerArm,
		const bool	hasMagneticParticles
	)

inline

Returns the particle type that corresponds to the given ID.

Exceptions

OpenMPCD::InvalidArgumentException If OPENMPCD_DEBUG is defined, throws if particleID is greater than or equal to the number of particles, as returned by getParticleCount.

Parameters

[in]	particleID	The particle ID to query.
[in]	starCount	The number of stars in the `StarPolymers` instance.
[in]	armCountPerStar	The number of polymer arms per star.
[in]	particleCountPerArm	The number of non-magnetic particles per arm.
[in]	hasMagneticParticles	Whether each arm has an additional, magnetic particle attached.

Definition at line 112 of file StarPolymers_Implementation.hpp.

◆ getParticleTypeCombinationIndex()

OPENMPCD_CUDA_HOST_AND_DEVICE std::size_t OpenMPCD::CUDA::MPCSolute::ImplementationDetails::StarPolymers::getParticleTypeCombinationIndex	(	const ParticleType::Enum	type1,
		const ParticleType::Enum	type2
	)

inline

Returns a different integer, in a consecutive range starting from 0, for every combination of particle types, except that the result is invariant under exchange of the two arguments.

Parameters

[in]	type1	The particle type of the first particle.
[in]	type2	The particle type of the second particle.

Definition at line 197 of file StarPolymers_Implementation.hpp.

◆ particlesAreBonded()

OPENMPCD_CUDA_HOST_AND_DEVICE bool OpenMPCD::CUDA::MPCSolute::ImplementationDetails::StarPolymers::particlesAreBonded	(	const std::size_t	particleID1,
		const std::size_t	particleID2,
		const std::size_t	starCount,
		const std::size_t	armCountPerStar,
		const std::size_t	particleCountPerArm,
		const bool	hasMagneticParticles
	)

inline

Returns whether the two given particles are bonded.

Exceptions

OpenMPCD::InvalidArgumentException If OPENMPCD_DEBUG is defined, throws if either particleID1 or particleID2 is greater than or equal to the number of particles, as returned by getParticleCount, or if particleID1 == particleID2.

Parameters

[in]	particleID1	The ID of the first particle.
[in]	particleID2	The ID of the second particle, which must not be equal to `particleID1`.
[in]	starCount	The number of stars in the `StarPolymers` instance.
[in]	armCountPerStar	The number of polymer arms per star.
[in]	particleCountPerArm	The number of non-magnetic particles per arm.
[in]	hasMagneticParticles	Whether each arm has an additional, magnetic particle attached.

Definition at line 139 of file StarPolymers_Implementation.hpp.

Classes

Functions

Detailed Description

Function Documentation

◆ computeForceOnParticle1DueToParticle2()

◆ createInteractionsOnDevice()

◆ createInteractionsOnDevice_kernel()

◆ destroyInteractionsOnDevice()

◆ destroyInteractionsOnDevice_kernel()

◆ getParticleCount()

◆ getParticleCountPerStar()

◆ getParticleStructureIndices()

◆ getParticleType()

◆ getParticleTypeCombinationIndex()

◆ particlesAreBonded()