Namespace for implementation details that do not have to concern the users of the main functionality. More...

Namespaces
	Configuration
	Namespace for implementation details of `OpenMPCD::Configuration`.

Functions
unsigned int	getCollisionCellIndex (const Vector3D< MPCParticlePositionType > &position, const unsigned int boxSizeX, const unsigned int boxSizeY, const unsigned int boxSizeZ)
	Returns the collision cell index for the given position. More...

void	sortIntoCollisionCellsLeesEdwards (const unsigned int particleID, const MPCParticlePositionType const gridShift_, const FP shearRate, const FP mpcTime, const MPCParticlePositionType const positions, MPCParticleVelocityType const velocities, MPCParticleVelocityType const velocityCorrections, unsigned int *const collisionCellIndices, const unsigned int boxSizeX, const unsigned int boxSizeY, const unsigned int boxSizeZ)
	Sorts the given particle into the collision cells, temporarily applying Lees-Edwards boundary conditions. More...

void	collisionCellContributions (const unsigned int particleCount, const MPCParticleVelocityType const velocities, const unsigned int const collisionCellIndices, MPCParticleVelocityType const collisionCellMomenta, FP const collisionCellMasses, const FP particleMass)
	Computes the collision cell mass and momentum contributions by the given particles. More...

Vector3D< MPCParticleVelocityType >	getCollisionCellCenterOfMassMomentum (const unsigned int collisionCellIndex, const MPCParticleVelocityType *const collisionCellMomenta)
	Returns the center-of-mass momentum of a collision cell. More...

Vector3D< MPCParticleVelocityType >	getCollisionCellCenterOfMassVelocity (const unsigned int collisionCellIndex, const MPCParticleVelocityType const collisionCellMomenta, const FP const collisionCellMasses)
	Returns the center-of-mass velocity of a collision cell. More...

void	collisionCellStochasticRotationStep1 (const unsigned int particleCount, MPCParticleVelocityType const velocities, const FP particleMass, const unsigned int const collisionCellIndices, const MPCParticleVelocityType const collisionCellMomenta, const FP const collisionCellMasses, const MPCParticlePositionType const collisionCellRotationAxes, const FP collisionAngle, FP const collisionCellFrameInternalKineticEnergies, unsigned int *const collisionCellParticleCounts)
	Applies the first step of the SRD rotation to the given particles. More...

void	collisionCellStochasticRotationStep2 (const unsigned int particleCount, MPCParticleVelocityType const velocities, const unsigned int const collisionCellIndices, const MPCParticleVelocityType const collisionCellMomenta, const FP const collisionCellMasses, const FP *const collisionCellVelocityScalings)
	Applies the first step of the SRD rotation to the given particles. More...

void	undoLeesEdwardsVelocityCorrections (const unsigned int particleCount, MPCParticleVelocityType const velocities, const MPCParticleVelocityType const velocityCorrections)
	Undoes the velocity corrections applied by `sortIntoCollisionCellsLeesEdwards`. More...

Detailed Description

Namespace for implementation details that do not have to concern the users of the main functionality.

Function Documentation

◆ collisionCellContributions()

void OpenMPCD::ImplementationDetails::collisionCellContributions	(	const unsigned int	particleCount,
		const MPCParticleVelocityType *const	velocities,
		const unsigned int *const	collisionCellIndices,
		MPCParticleVelocityType *const	collisionCellMomenta,
		FP *const	collisionCellMasses,
		const FP	particleMass
	)

Computes the collision cell mass and momentum contributions by the given particles.

Parameters

[in]	particleCount	The number of particles there are.
[in]	velocities	The particle velocities.
[in]	collisionCellIndices	The collision cell indices for the particles.
[in,out]	collisionCellMomenta	The collision cell momenta. This array is expected to be long enough to store `3` coordinates for each collision cell, and is assumed to have each element set to `0` prior to calling this function.
[in,out]	collisionCellMasses	The masses of the collision cells. This array is expected to be long enough to store `1` element for each collision cell, and is assumed to have each element set to `0` prior to calling this function.
[in]	particleMass	The mass of any one particle.

Definition at line 74 of file Simulation.cpp.

◆ collisionCellStochasticRotationStep1()

void OpenMPCD::ImplementationDetails::collisionCellStochasticRotationStep1	(	const unsigned int	particleCount,
		MPCParticleVelocityType *const	velocities,
		const FP	particleMass,
		const unsigned int *const	collisionCellIndices,
		const MPCParticleVelocityType *const	collisionCellMomenta,
		const FP *const	collisionCellMasses,
		const MPCParticlePositionType *const	collisionCellRotationAxes,
		const FP	collisionAngle,
		FP *const	collisionCellFrameInternalKineticEnergies,
		unsigned int *const	collisionCellParticleCounts
	)

Applies the first step of the SRD rotation to the given particles.

Parameters

[in]	particleCount	The number of particles there are.
[in,out]	velocities	The particle velocities as input; after the function call, the values in this array will contain the velocities in the collision cell's center-of-mass frame.
[in]	particleMass	The mass of any one particle.
[in]	collisionCellIndices	An array which holds, for each particle, the index of the collision cell it is currently in.
[in]	collisionCellMomenta	An array holding, for each collision cell, its three cartesian momentum coordinates.
[in]	collisionCellMasses	An array holding, for each collision cell, its total mass content.
[in]	collisionCellRotationAxes	An array holding, for each collision cell, the random rotation axis it is to use during the collision. Each axis consists of the `x`, `y`, and `z` coordinate of a normalized vector.
[in]	collisionAngle	The rotation angle to use for the SRD collision.
[out]	collisionCellFrameInternalKineticEnergies	An array, long enough to hold an element for each collision cell. The respective elements are set to the sum of the kinetic energies of the particles in that collision cell, as measured in that collision cell's center-of-mass frame. The array is not set to `0` by this function prior to execution of the algorithm.
[out]	collisionCellParticleCounts	An array, long enough to hold an element for each collision cell. The respective elements are set to the number of particles in that collision cell. The array is assumed to contain only values `0` prior to calling this function.

Definition at line 131 of file Simulation.cpp.

◆ collisionCellStochasticRotationStep2()

void OpenMPCD::ImplementationDetails::collisionCellStochasticRotationStep2	(	const unsigned int	particleCount,
		MPCParticleVelocityType *const	velocities,
		const unsigned int *const	collisionCellIndices,
		const MPCParticleVelocityType *const	collisionCellMomenta,
		const FP *const	collisionCellMasses,
		const FP *const	collisionCellVelocityScalings
	)

Applies the first step of the SRD rotation to the given particles.

Parameters

[in]	particleCount	The number of particles there are.
[in,out]	velocities	The particle new velocities as output; as input, the values in this array are to contain the rotated velocities in the collision cell's center-of-mass frame.
[in]	collisionCellIndices	An array which holds, for each particle, the index of the collision cell it is currently in.
[in]	collisionCellMomenta	An array holding, for each collision cell, its three cartesian momentum coordinates.
[in]	collisionCellMasses	An array holding, for each collision cell, its total mass content.
[in]	collisionCellVelocityScalings	For each collision cell, stores the factor by which to scale the relative velocities.

Definition at line 176 of file Simulation.cpp.

◆ getCollisionCellCenterOfMassMomentum()

Vector3D< MPCParticleVelocityType > OpenMPCD::ImplementationDetails::getCollisionCellCenterOfMassMomentum	(	const unsigned int	collisionCellIndex,
		const MPCParticleVelocityType *const	collisionCellMomenta
	)

Returns the center-of-mass momentum of a collision cell.

Parameters

[in]	collisionCellIndex	The index of the collision cell.
[in]	collisionCellMomenta	The momenta of the collision cells.

Definition at line 102 of file Simulation.cpp.

◆ getCollisionCellCenterOfMassVelocity()

Vector3D< MPCParticleVelocityType > OpenMPCD::ImplementationDetails::getCollisionCellCenterOfMassVelocity	(	const unsigned int	collisionCellIndex,
		const MPCParticleVelocityType *const	collisionCellMomenta,
		const FP *const	collisionCellMasses
	)

Returns the center-of-mass velocity of a collision cell.

Parameters

[in]	collisionCellIndex	The index of the collision cell.
[in]	collisionCellMomenta	The momenta of the collision cells.
[in]	collisionCellMasses	The masses of the collision cells.

Definition at line 113 of file Simulation.cpp.

◆ getCollisionCellIndex()

unsigned int OpenMPCD::ImplementationDetails::getCollisionCellIndex	(	const Vector3D< MPCParticlePositionType > &	position,
		const unsigned int	boxSizeX,
		const unsigned int	boxSizeY,
		const unsigned int	boxSizeZ
	)

Returns the collision cell index for the given position.

The collision cell index is determined as follows: The three cartesian coordinates of the given particle position are rounded down towards the nearest integer. This triple of numbers then determine the coordinates of the collision cell the particle lies in. If they are called cellX, cellY, and cellZ, respectively, what is returned is cellX + cellY * boxSizeX + cellZ * boxSizeX * boxSizeY`.

Parameters

[in]	position	The position to consider, which must lie in the primary simulation volume, i.e. the `x`, `y`, and `z` coordinates must be non-negative and smaller than the simulation box size along the respective direction.
[in]	boxSizeX	The number of collision cells in the primary simulation volume along the `x` axis.
[in]	boxSizeY	The number of collision cells in the primary simulation volume along the `y` axis.
[in]	boxSizeZ	The number of collision cells in the primary simulation volume along the `z` axis.

Definition at line 12 of file Simulation.cpp.

◆ sortIntoCollisionCellsLeesEdwards()

void OpenMPCD::ImplementationDetails::sortIntoCollisionCellsLeesEdwards	(	const unsigned int	particleID,
		const MPCParticlePositionType *const	gridShift_,
		const FP	shearRate,
		const FP	mpcTime,
		const MPCParticlePositionType *const	positions,
		MPCParticleVelocityType *const	velocities,
		MPCParticleVelocityType *const	velocityCorrections,
		unsigned int *const	collisionCellIndices,
		const unsigned int	boxSizeX,
		const unsigned int	boxSizeY,
		const unsigned int	boxSizeZ
	)

Sorts the given particle into the collision cells, temporarily applying Lees-Edwards boundary conditions.

See also: LeesEdwardsBoundaryConditions

Parameters

[in]	particleID	The particle ID.
[in]	gridShift_	The grid shift vector to temporarily add to the position.
[in]	shearRate	The Lees-Edwards shear rate \( \dot{\gamma} \).
[in]	mpcTime	The MPC time that has passed since the start of the simulation.
[in]	positions	The particle positions.
[in,out]	velocities	The particle velocities, which may be changed due to Lees-Edwards boundary conditions.
[out]	velocityCorrections	An array, long enough to store one element per particle; at position `particleID`, the velocity corrections along the `x` axis applied due to Lees-Edwards boundary conditions will be saved.
[out]	collisionCellIndices	The collision cell indices for the particles.
[in]	boxSizeX	The number of collision cells in the primary simulation volume along the `x` axis.
[in]	boxSizeY	The number of collision cells in the primary simulation volume along the `y` axis.
[in]	boxSizeZ	The number of collision cells in the primary simulation volume along the `z` axis.

Definition at line 36 of file Simulation.cpp.

◆ undoLeesEdwardsVelocityCorrections()

void OpenMPCD::ImplementationDetails::undoLeesEdwardsVelocityCorrections	(	const unsigned int	particleCount,
		MPCParticleVelocityType *const	velocities,
		const MPCParticleVelocityType *const	velocityCorrections
	)

Undoes the velocity corrections applied by sortIntoCollisionCellsLeesEdwards.

Parameters

[in]	particleCount	The number of particles there are.
[in,out]	velocities	The particle velocities.
[in]	velocityCorrections	The velocity corrections as returned by `sortIntoCollisionCellsLeesEdwards`.

Definition at line 206 of file Simulation.cpp.

Namespaces

Functions

Detailed Description

Function Documentation

◆ collisionCellContributions()

◆ collisionCellStochasticRotationStep1()

◆ collisionCellStochasticRotationStep2()

◆ getCollisionCellCenterOfMassMomentum()

◆ getCollisionCellCenterOfMassVelocity()

◆ getCollisionCellIndex()

◆ sortIntoCollisionCellsLeesEdwards()

◆ undoLeesEdwardsVelocityCorrections()