Base class for Verlet lists which use an underlying linked cells container. More...

#include <VerletListsLinkedBase.h>

Inheritance diagram for autopas::VerletListsLinkedBase< Particle_T >:

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Collaboration diagram for autopas::VerletListsLinkedBase< Particle_T >:

Public Member Functions
	VerletListsLinkedBase (const std::array< double, 3 > &boxMin, const std::array< double, 3 > &boxMax, const double cutoff, const double skin, const unsigned int rebuildFrequency, const std::set< TraversalOption > &applicableTraversals, const double cellSizeFactor)
	Constructor of the VerletListsLinkedBase class.

CellType	getParticleCellTypeEnum () const override
	Get the ParticleCell type as an Enum.

void	setStepsSinceLastRebuild (size_t stepsSinceLastRebuild) override
	Set the number of time-steps since last neighbor list rebuild.

void	reserve (size_t numParticles, size_t numParticlesHaloEstimate) override
	Reserve memory for a given number of particles in the container and logic layers.

void	addParticleImpl (const Particle_T &p) override
	Adds a particle to the container.

void	addHaloParticleImpl (const Particle_T &haloParticle) override
	Adds a particle to the container that lies in the halo region of the container.

size_t	size () const override
	Get the total number of particles saved in the container (owned + halo + dummy).

size_t	getNumberOfParticles (IteratorBehavior behavior) const override
	Get the number of particles with respect to the specified IteratorBehavior.

void	deleteHaloParticles () override
	Deletes all halo particles.

void	deleteAllParticles () override
	Deletes all particles.

std::tuple< const Particle_T *, size_t, size_t >	getParticle (size_t cellIndex, size_t particleIndex, IteratorBehavior iteratorBehavior, const std::array< double, 3 > &boxMin, const std::array< double, 3 > &boxMax) const override
	Fetch the pointer to a particle, identified via a cell and particle index.

std::tuple< const Particle_T *, size_t, size_t >	getParticle (size_t cellIndex, size_t particleIndex, IteratorBehavior iteratorBehavior) const override
	Fetch the pointer to a particle, identified via a cell and particle index.

template<bool regionIter>
std::tuple< const Particle_T *, size_t, size_t >	getParticleImpl (size_t cellIndex, size_t particleIndex, IteratorBehavior iteratorBehavior, const std::array< double, 3 > &boxMin, const std::array< double, 3 > &boxMax) const
	Container specific implementation for getParticle.

bool	deleteParticle (Particle_T &particle) override
	Deletes the given particle as long as this does not compromise the validity of the container.

bool	deleteParticle (size_t cellIndex, size_t particleIndex) override
	Deletes the particle at the given index positions as long as this does not compromise the validity of the container.

std::vector< Particle_T >	updateContainer (bool keepNeighborListsValid) override
	Updates the container.

bool	updateHaloParticle (const Particle_T &haloParticle) override
	Searches the provided halo particle and updates the found particle.

ContainerIterator< Particle_T, true, false >	begin (IteratorBehavior behavior=IteratorBehavior::ownedOrHalo, typename ContainerIterator< Particle_T, true, false >::ParticleVecType *additionalVectors=nullptr) override
	Iterate over all particles using for(auto iter = container.begin(); iter.isValid(); ++iter) .

ContainerIterator< Particle_T, false, false >	begin (IteratorBehavior behavior=IteratorBehavior::ownedOrHalo, typename ContainerIterator< Particle_T, false, false >::ParticleVecType *additionalVectors=nullptr) const override
	Iterate over all particles using for(auto iter = container.begin(); iter.isValid(); ++iter) .

template<typename Lambda >
void	forEach (Lambda forEachLambda, IteratorBehavior behavior)
	Execute code on all particles in this container as defined by a lambda function.

template<typename Lambda , typename A >
void	reduce (Lambda reduceLambda, A &result, IteratorBehavior behavior)
	Reduce properties of particles as defined by a lambda function.

ContainerIterator< Particle_T, true, true >	getRegionIterator (const std::array< double, 3 > &lowerCorner, const std::array< double, 3 > &higherCorner, IteratorBehavior behavior, typename ContainerIterator< Particle_T, true, true >::ParticleVecType *additionalVectors=nullptr) override
	Iterate over all particles in a specified region for(auto iter = container.getRegionIterator(lowCorner, highCorner);iter.isValid();++iter) .

ContainerIterator< Particle_T, false, true >	getRegionIterator (const std::array< double, 3 > &lowerCorner, const std::array< double, 3 > &higherCorner, IteratorBehavior behavior, typename ContainerIterator< Particle_T, false, true >::ParticleVecType *additionalVectors=nullptr) const override
	Iterate over all particles in a specified region for(auto iter = container.getRegionIterator(lowCorner, highCorner);iter.isValid();++iter) .

template<typename Lambda >
void	forEachInRegion (Lambda forEachLambda, const std::array< double, 3 > &lowerCorner, const std::array< double, 3 > &higherCorner, IteratorBehavior behavior)
	Execute code on all particles in this container in a certain region as defined by a lambda function.

template<typename Lambda , typename A >
void	reduceInRegion (Lambda reduceLambda, A &result, const std::array< double, 3 > &lowerCorner, const std::array< double, 3 > &higherCorner, IteratorBehavior behavior)
	Execute code on all particles in this container in a certain region as defined by a lambda function.

const std::array< std::size_t, 3 > &	getCellsPerDimension () const
	Get the dimension of the used cellblock including the haloboxes.

TraversalSelectorInfo	getTraversalSelectorInfo () const override
	Generates a traversal selector info for this container.

const std::array< double, 3 > &	getBoxMax () const final
	Get the upper corner of the container without halo.

const std::array< double, 3 > &	getBoxMin () const final
	Get the lower corner of the container without halo.

double	getCutoff () const final
	Return the cutoff of the container.

void	setCutoff (double cutoff) final
	Set the cutoff of the container.

double	getVerletSkin () const final
	Return the verletSkin of the container verletSkin.

double	getInteractionLength () const final
	Return the interaction length (cutoff+skin) of the container.

Public Member Functions inherited from autopas::ParticleContainerInterface< Particle_T >
virtual CellType	getParticleCellTypeEnum () const =0
	Get the ParticleCell type as an Enum.

	ParticleContainerInterface (double skin)
	Constructor.

virtual	~ParticleContainerInterface ()=default
	Destructor of ParticleContainerInterface.

	ParticleContainerInterface (const ParticleContainerInterface &obj)=delete
	Delete the copy constructor to prevent unwanted copies.

ParticleContainerInterface &	operator= (const ParticleContainerInterface &other)=delete
	Delete the copy assignment operator to prevent unwanted copies.

virtual ContainerOption	getContainerType () const =0
	Get the ContainerType.

virtual void	reserve (size_t numParticles, size_t numParticlesHaloEstimate)=0
	Reserve memory for a given number of particles in the container and logic layers.

template<bool checkInBox = true>
void	addParticle (const Particle_T &p)
	Adds a particle to the container.

template<bool checkInBox = true>
void	addHaloParticle (const Particle_T &haloParticle)
	Adds a particle to the container that lies in the halo region of the container.

virtual bool	updateHaloParticle (const Particle_T &haloParticle)=0
	Update a halo particle of the container with the given haloParticle.

virtual void	rebuildNeighborLists (TraversalInterface *traversal)=0
	Rebuilds the neighbor lists for the next traversals.

virtual void	deleteHaloParticles ()=0
	Deletes all halo particles.

virtual void	deleteAllParticles ()=0
	Deletes all particles.

virtual size_t	getNumberOfParticles (IteratorBehavior behavior=IteratorBehavior::owned) const =0
	Get the number of particles with respect to the specified IteratorBehavior.

virtual size_t	size () const =0
	Get the total number of particles saved in the container (owned + halo + dummy).

virtual ContainerIterator< ParticleType, true, false >	begin (IteratorBehavior behavior=autopas::IteratorBehavior::ownedOrHalo, typename ContainerIterator< ParticleType, true, false >::ParticleVecType *additionalVectors=nullptr)=0
	Iterate over all particles using for(auto iter = container.begin(); iter.isValid(); ++iter) .

virtual ContainerIterator< ParticleType, false, false >	begin (IteratorBehavior behavior=autopas::IteratorBehavior::ownedOrHalo, typename ContainerIterator< ParticleType, false, false >::ParticleVecType *additionalVectors=nullptr) const =0
	Iterate over all particles using for(auto iter = container.begin(); iter.isValid(); ++iter) .

virtual ContainerIterator< ParticleType, false, false >	cbegin (IteratorBehavior behavior=autopas::IteratorBehavior::ownedOrHalo, typename ContainerIterator< ParticleType, false, false >::ParticleVecType *additionalVectors=nullptr) const final
	Iterate over all particles using for(auto iter = container.begin(); iter.isValid(); ++iter) .

virtual ContainerIterator< ParticleType, true, true >	getRegionIterator (const std::array< double, 3 > &lowerCorner, const std::array< double, 3 > &higherCorner, IteratorBehavior behavior, typename ContainerIterator< ParticleType, true, true >::ParticleVecType *additionalVectors=nullptr)=0
	Iterate over all particles in a specified region for(auto iter = container.getRegionIterator(lowCorner, highCorner);iter.isValid();++iter) .

virtual ContainerIterator< ParticleType, false, true >	getRegionIterator (const std::array< double, 3 > &lowerCorner, const std::array< double, 3 > &higherCorner, IteratorBehavior behavior, typename ContainerIterator< ParticleType, false, true >::ParticleVecType *additionalVectors=nullptr) const =0
	Iterate over all particles in a specified region for(auto iter = container.getRegionIterator(lowCorner, highCorner);iter.isValid();++iter) .

constexpr bool	end () const
	Dummy to make range-based for loops work.

virtual void	computeInteractions (TraversalInterface *traversal)=0
	Iterates over all particle multiples (e.g.

virtual const std::array< double, 3 > &	getBoxMax () const =0
	Get the upper corner of the container without halo.

virtual const std::array< double, 3 > &	getBoxMin () const =0
	Get the lower corner of the container without halo.

virtual double	getCutoff () const =0
	Return the cutoff of the container.

virtual void	setCutoff (double cutoff)=0
	Set the cutoff of the container.

virtual double	getVerletSkin () const =0
	Return the verletSkin of the container verletSkin.

virtual size_t	getStepsSinceLastRebuild () const
	Return the number of time-steps since last neighbor list rebuild.

virtual void	setStepsSinceLastRebuild (size_t stepsSinceLastRebuild)
	Set the number of time-steps since last neighbor list rebuild.

virtual double	getInteractionLength () const =0
	Return the interaction length (cutoff+skin) of the container.

virtual std::vector< ParticleType >	updateContainer (bool keepNeighborListsValid)=0
	Updates the container.

virtual TraversalSelectorInfo	getTraversalSelectorInfo () const =0
	Generates a traversal selector info for this container.

std::set< TraversalOption >	getAllTraversals (const InteractionTypeOption interactionType) const
	Generates a list of all traversals that are theoretically applicable to this container.

virtual std::tuple< const Particle_T *, size_t, size_t >	getParticle (size_t cellIndex, size_t particleIndex, IteratorBehavior iteratorBehavior) const =0
	Fetch the pointer to a particle, identified via a cell and particle index.

virtual std::tuple< const Particle_T *, size_t, size_t >	getParticle (size_t cellIndex, size_t particleIndex, IteratorBehavior iteratorBehavior, const std::array< double, 3 > &boxMin, const std::array< double, 3 > &boxMax) const =0
	Fetch the pointer to a particle, identified via a cell and particle index.

std::tuple< Particle_T *, size_t, size_t >	getParticle (size_t cellIndex, size_t particleIndex, IteratorBehavior iteratorBehavior, const std::array< double, 3 > &boxMin, const std::array< double, 3 > &boxMax)
	Fetch the pointer to a particle, identified via a cell and particle index.

std::tuple< Particle_T *, size_t, size_t >	getParticle (size_t cellIndex, size_t particleIndex, IteratorBehavior iteratorBehavior)
	Fetch the pointer to a particle, identified via a cell and particle index.

virtual bool	deleteParticle (Particle_T &particle)=0
	Deletes the given particle as long as this does not compromise the validity of the container.

virtual bool	deleteParticle (size_t cellIndex, size_t particleIndex)=0
	Deletes the particle at the given index positions as long as this does not compromise the validity of the container.

Protected Attributes
LinkedCells< Particle_T >	_linkedCells
	internal linked cells storage, handles Particle storage and used to build verlet lists

std::atomic< bool >	_neighborListIsValid {false}
	specifies if the neighbor list is currently valid

bool	_verletBuiltNewton3 {false}
	specifies if the current verlet list was built for newton3

Protected Attributes inherited from autopas::ParticleContainerInterface< Particle_T >
size_t	_stepsSinceLastRebuild {0}
	Stores the number of time-steps since last neighbor list rebuild.

double	_skin
	Skin distance a particle is allowed to move in one time-step.

Additional Inherited Members
Public Types inherited from autopas::ParticleContainerInterface< Particle_T >
using	ParticleType = Particle_T
	Type of the Particle.

virtual void	addParticleImpl (const Particle_T &p)=0
	Adds a particle to the container.

virtual void	addHaloParticleImpl (const Particle_T &haloParticle)=0
	Adds a particle to the container that lies in the halo region of the container.

Detailed Description

template<class Particle_T>
class autopas::VerletListsLinkedBase< Particle_T >

Base class for Verlet lists which use an underlying linked cells container.

Implementation have to use a constant cutoff radius of the interaction. Cells are created using a cell size of at least cutoff + skin radius.

Template Parameters

Particle_T
LinkedParticleCells	ParticleCells used by the linked cells container

Constructor & Destructor Documentation

◆ VerletListsLinkedBase()

template<class Particle_T >

autopas::VerletListsLinkedBase< Particle_T >::VerletListsLinkedBase	(	const std::array< double, 3 > &	boxMin,
		const std::array< double, 3 > &	boxMax,
		const double	cutoff,
		const double	skin,
		const unsigned int	rebuildFrequency,
		const std::set< TraversalOption > &	applicableTraversals,
		const double	cellSizeFactor
	)

inline

Constructor of the VerletListsLinkedBase class.

The neighbor lists are build using a search radius of cutoff + skin.LinkedParticleCell::ParticleType *rebuildFrequency

Parameters

boxMin	the lower corner of the domain
boxMax	the upper corner of the domain
cutoff	the cutoff radius of the interaction
skin	the skin radius
rebuildFrequency	the rebuild frequency.
applicableTraversals	all applicable traversals
cellSizeFactor	cell size factor relative to cutoff. Verlet lists are only implemented for values >= 1.0 (smaller values are set to 1.0).

Member Function Documentation

◆ addHaloParticleImpl()

template<class Particle_T >

void autopas::VerletListsLinkedBase< Particle_T >::addHaloParticleImpl ( const Particle_T & haloParticle )

inlineoverridevirtual

Adds a particle to the container that lies in the halo region of the container.

This is an unsafe version of addParticle() and does not perform a boundary check.

Parameters

haloParticle Particle to be added. This particle is already checked to be outside of the bounding box.

Note: Only call this function if the position of the particle is guaranteed to be outside of the bounding box!; This function invalidates the neighbor lists.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ addParticleImpl()

template<class Particle_T >

void autopas::VerletListsLinkedBase< Particle_T >::addParticleImpl ( const Particle_T & p )

inlineoverridevirtual

Adds a particle to the container.

This is an unsafe version of addParticle() and does not perform a boundary check.

Parameters

p	The particle to be added. This particle is already checked to be inside of the bounding box.

Note: Only call this function if the position of the particle is guaranteed to be inside of the bounding box!; This function invalidates the neighbor lists.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ begin() [1/2]

template<class Particle_T >

ContainerIterator< Particle_T, false, false > autopas::VerletListsLinkedBase< Particle_T >::begin	(	IteratorBehavior	behavior = `IteratorBehavior::ownedOrHalo`,
		typename ContainerIterator< Particle_T, false, false >::ParticleVecType *	additionalVectors = `nullptr`
	)		const

inlineoverridevirtual

Iterate over all particles using for(auto iter = container.begin(); iter.isValid(); ++iter) .

Note: The default argument for behavior is necessary to enable range based for loops.

Parameters

behavior	Behavior of the iterator, see IteratorBehavior.
additionalVectors	Vectors that should be included besides the container.

Returns: Iterator to the first particle.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ begin() [2/2]

template<class Particle_T >

ContainerIterator< Particle_T, true, false > autopas::VerletListsLinkedBase< Particle_T >::begin	(	IteratorBehavior	behavior = `IteratorBehavior::ownedOrHalo`,
		typename ContainerIterator< Particle_T, true, false >::ParticleVecType *	additionalVectors = `nullptr`
	)

inlineoverridevirtual

Iterate over all particles using for(auto iter = container.begin(); iter.isValid(); ++iter) .

Note: The default argument for behavior is necessary to enable range based for loops.

Parameters

behavior	Behavior of the iterator, see IteratorBehavior.
additionalVectors	Vectors that should be included besides the container.

Returns: Iterator to the first particle.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ deleteAllParticles()

template<class Particle_T >

void autopas::VerletListsLinkedBase< Particle_T >::deleteAllParticles ( )

inlineoverridevirtual

Deletes all particles.

Note: This function invalidates the neighbor lists.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ deleteHaloParticles()

template<class Particle_T >

void autopas::VerletListsLinkedBase< Particle_T >::deleteHaloParticles ( )

inlineoverridevirtual

Deletes all halo particles.

Note: This function invalidates the neighbor lists.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ deleteParticle() [1/2]

template<class Particle_T >

bool autopas::VerletListsLinkedBase< Particle_T >::deleteParticle ( Particle_T & particle )

inlineoverridevirtual

Deletes the given particle as long as this does not compromise the validity of the container.

If this is not possible the particle is just marked as deleted.

Note: This function might be implemented via swap-delete and is thus not completely thread safe.

Parameters

particle Reference to the particle that is to be deleted.

Returns: True if the given pointer still points to a new particle.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ deleteParticle() [2/2]

template<class Particle_T >

bool autopas::VerletListsLinkedBase< Particle_T >::deleteParticle	(	size_t	cellIndex,
		size_t	particleIndex
	)

inlineoverridevirtual

Deletes the particle at the given index positions as long as this does not compromise the validity of the container.

If this is not possible the particle is just marked as deleted. If the positions do not exist the behavior is undefined.

Parameters

cellIndex
particleIndex

Returns: True if the given indices still point to a new particle.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ forEach()

template<class Particle_T >

template<typename Lambda >

void autopas::VerletListsLinkedBase< Particle_T >::forEach	(	Lambda	forEachLambda,
		IteratorBehavior	behavior
	)

inline

Execute code on all particles in this container as defined by a lambda function.

Template Parameters

Lambda (Particle_T &p) -> void

Parameters

forEachLambda	code to be executed on all particles
behavior

See also: IteratorBehavior

◆ forEachInRegion()

template<class Particle_T >

template<typename Lambda >

void autopas::VerletListsLinkedBase< Particle_T >::forEachInRegion	(	Lambda	forEachLambda,
		const std::array< double, 3 > &	lowerCorner,
		const std::array< double, 3 > &	higherCorner,
		IteratorBehavior	behavior
	)

inline

Execute code on all particles in this container in a certain region as defined by a lambda function.

Template Parameters

Lambda (Particle_T &p) -> void

Parameters

forEachLambda	code to be executed on all particles
lowerCorner	lower corner of bounding box
higherCorner	higher corner of bounding box
behavior

See also: IteratorBehavior

◆ getBoxMax()

template<class Particle_T >

const std::array< double, 3 > & autopas::VerletListsLinkedBase< Particle_T >::getBoxMax ( ) const

inlinefinalvirtual

Get the upper corner of the container without halo.

Returns: Upper corner of the container.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ getBoxMin()

template<class Particle_T >

const std::array< double, 3 > & autopas::VerletListsLinkedBase< Particle_T >::getBoxMin ( ) const

inlinefinalvirtual

Get the lower corner of the container without halo.

Returns: Lower corner of the container.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ getCellsPerDimension()

template<class Particle_T >

const std::array< std::size_t, 3 > & autopas::VerletListsLinkedBase< Particle_T >::getCellsPerDimension ( ) const

inline

Get the dimension of the used cellblock including the haloboxes.

Returns: the dimensions of the used cellblock

◆ getCutoff()

template<class Particle_T >

double autopas::VerletListsLinkedBase< Particle_T >::getCutoff ( ) const

inlinefinalvirtual

Return the cutoff of the container.

Returns: Cutoff radius.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ getInteractionLength()

template<class Particle_T >

double autopas::VerletListsLinkedBase< Particle_T >::getInteractionLength ( ) const

inlinefinalvirtual

Return the interaction length (cutoff+skin) of the container.

Returns: interaction length

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ getNumberOfParticles()

template<class Particle_T >

size_t autopas::VerletListsLinkedBase< Particle_T >::getNumberOfParticles ( IteratorBehavior behavior ) const

inlineoverridevirtual

Get the number of particles with respect to the specified IteratorBehavior.

Warning: : Since this function counts the number of the respective particles in the internal particle storage, this is in O(n) + lock is required. Only use it when it is absolutely necessary to have the exact number of different particle types like owned or halo. If it is enough to have the whole number of particles (owned + halo + dummy), the function size() can be used.

Parameters

behavior Behavior of the iterator, see IteratorBehavior.

Returns: The number of particles with respect to the specified IteratorBehavior.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ getParticle() [1/2]

template<class Particle_T >

std::tuple< const Particle_T *, size_t, size_t > autopas::VerletListsLinkedBase< Particle_T >::getParticle	(	size_t	cellIndex,
		size_t	particleIndex,
		IteratorBehavior	iteratorBehavior
	)		const

inlineoverridevirtual

Fetch the pointer to a particle, identified via a cell and particle index.

These indices are only meaningful in the context of the current container at its current state. The same indices might (and probably will) yield different particles for different container types or might not even exist. The only guarantee is that the indices {0,0} yield the first particle in the container that satisfies the iterator requirements.

Note: This function should handle any offsets if used in a parallel iterator.

Parameters

cellIndex	Index of the cell the particle is located in.
particleIndex	Particle index within the cell.
iteratorBehavior	Which ownership states should be considered for the next particle.

Returns: Pointer to the particle and its indices. tuple<Particle_T*, cellIndex, particleIndex> If a index pair is given that does not exist but is also not beyond the last cell, the next fitting particle shall be returned. Example: If [4,2] does not exist, [5,1] shall be returned (or whatever is the next particle that fulfills the iterator requirements). If there is no next fitting particle {nullptr, 0, 0} is returned.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ getParticle() [2/2]

template<class Particle_T >

std::tuple< const Particle_T *, size_t, size_t > autopas::VerletListsLinkedBase< Particle_T >::getParticle	(	size_t	cellIndex,
		size_t	particleIndex,
		IteratorBehavior	iteratorBehavior,
		const std::array< double, 3 > &	boxMin,
		const std::array< double, 3 > &	boxMax
	)		const

inlineoverridevirtual

Fetch the pointer to a particle, identified via a cell and particle index.

These indices are only meaningful in the context of the current container at its current state. The same indices might (and probably will) yield different particles for different container types or might not even exist. The only guarantee is that the indices {0,0} yield the first particle in the container that satisfies the iterator requirements.

Note: This function should handle any offsets if used in a parallel iterator.

Parameters

cellIndex	Index of the cell the particle is located in.
particleIndex	Particle index within the cell.
iteratorBehavior	Which ownership states should be considered for the next particle.

Returns: Pointer to the particle and its indices. tuple<Particle_T*, cellIndex, particleIndex> If a index pair is given that does not exist but is also not beyond the last cell, the next fitting particle shall be returned. Example: If [4,2] does not exist, [5,1] shall be returned (or whatever is the next particle that fulfills the iterator requirements). If there is no next fitting particle {nullptr, 0, 0} is returned.

Parameters

boxMin	start of region in which the next particle should be. The coordinates are expected to be within the domain.
boxMax	end of region in which the next particle should be. The coordinates are expected to be within the domain.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ getParticleCellTypeEnum()

template<class Particle_T >

CellType autopas::VerletListsLinkedBase< Particle_T >::getParticleCellTypeEnum ( ) const

inlineoverridevirtual

Get the ParticleCell type as an Enum.

Returns: The Cell type as an Enum

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ getParticleImpl()

template<class Particle_T >

template<bool regionIter>

std::tuple< const Particle_T *, size_t, size_t > autopas::VerletListsLinkedBase< Particle_T >::getParticleImpl	(	size_t	cellIndex,
		size_t	particleIndex,
		IteratorBehavior	iteratorBehavior,
		const std::array< double, 3 > &	boxMin,
		const std::array< double, 3 > &	boxMax
	)		const

inline

Container specific implementation for getParticle.

See ParticleContainerInterface::getParticle().

Template Parameters

regionIter

Parameters

cellIndex
particleIndex
iteratorBehavior
boxMin
boxMax

Returns: tuple<ParticlePointer, CellIndex, ParticleIndex>

◆ getRegionIterator() [1/2]

template<class Particle_T >

ContainerIterator< Particle_T, false, true > autopas::VerletListsLinkedBase< Particle_T >::getRegionIterator	(	const std::array< double, 3 > &	lowerCorner,
		const std::array< double, 3 > &	higherCorner,
		IteratorBehavior	behavior,
		typename ContainerIterator< Particle_T, false, true >::ParticleVecType *	additionalVectors = `nullptr`
	)		const

inlineoverridevirtual

Iterate over all particles in a specified region for(auto iter = container.getRegionIterator(lowCorner, highCorner);iter.isValid();++iter) .

Parameters

lowerCorner	Lower corner of the region
higherCorner	Higher corner of the region
behavior	The behavior of the iterator (shall it iterate over halo particles as well?).
additionalVectors	Vectors that should be included besides the container.

Returns: Iterator to iterate over all particles in a specific region.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ getRegionIterator() [2/2]

template<class Particle_T >

ContainerIterator< Particle_T, true, true > autopas::VerletListsLinkedBase< Particle_T >::getRegionIterator	(	const std::array< double, 3 > &	lowerCorner,
		const std::array< double, 3 > &	higherCorner,
		IteratorBehavior	behavior,
		typename ContainerIterator< Particle_T, true, true >::ParticleVecType *	additionalVectors = `nullptr`
	)

inlineoverridevirtual

Iterate over all particles in a specified region for(auto iter = container.getRegionIterator(lowCorner, highCorner);iter.isValid();++iter) .

Parameters

lowerCorner	Lower corner of the region
higherCorner	Higher corner of the region
behavior	The behavior of the iterator (shall it iterate over halo particles as well?).
additionalVectors	Vectors that should be included besides the container.

Returns: Iterator to iterate over all particles in a specific region.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ getTraversalSelectorInfo()

template<class Particle_T >

TraversalSelectorInfo autopas::VerletListsLinkedBase< Particle_T >::getTraversalSelectorInfo ( ) const

inlineoverridevirtual

Generates a traversal selector info for this container.

Returns: Traversal selector info for this container.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ getVerletSkin()

template<class Particle_T >

double autopas::VerletListsLinkedBase< Particle_T >::getVerletSkin ( ) const

inlinefinalvirtual

Return the verletSkin of the container verletSkin.

Returns: verletSkin

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ reduce()

template<class Particle_T >

template<typename Lambda , typename A >

void autopas::VerletListsLinkedBase< Particle_T >::reduce	(	Lambda	reduceLambda,
		A &	result,
		IteratorBehavior	behavior
	)

inline

Reduce properties of particles as defined by a lambda function.

Template Parameters

Lambda	(Particle_T p, A initialValue) -> void
A	type of particle attribute to be reduced

Parameters

reduceLambda	code to reduce properties of particles
result	reference to result of type A
behavior

See also: IteratorBehavior default:; IteratorBehavior::ownedOrHalo

◆ reduceInRegion()

template<class Particle_T >

template<typename Lambda , typename A >

void autopas::VerletListsLinkedBase< Particle_T >::reduceInRegion	(	Lambda	reduceLambda,
		A &	result,
		const std::array< double, 3 > &	lowerCorner,
		const std::array< double, 3 > &	higherCorner,
		IteratorBehavior	behavior
	)

inline

Execute code on all particles in this container in a certain region as defined by a lambda function.

Template Parameters

Lambda	(Particle_T &p, A &result) -> void
A	type of reduction Value

Parameters

reduceLambda	code to be executed on all particles
result	reference to starting and final value for reduction
lowerCorner	lower corner of bounding box
higherCorner	higher corner of bounding box
behavior

See also: IteratorBehavior

◆ reserve()

template<class Particle_T >

void autopas::VerletListsLinkedBase< Particle_T >::reserve	(	size_t	numParticles,
		size_t	numParticlesHaloEstimate
	)

inlineoverridevirtual

Reserve memory for a given number of particles in the container and logic layers.

This function assumes a uniform distribution of particles throughout the domain. For example, this means that in a LinkedCells Container in each cell vector.reserve(numParticles/numCells) is called.

Note: This functions will create an estimate for the number of halo particles.

Parameters

numParticles	No buffer factor is applied. It is probably wise to slightly over-reserve to account for imbalance or particle movement.
numParticlesHaloEstimate	Estimate for the number of halo particles. Reserves space in the container data structure.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ setCutoff()

template<class Particle_T >

void autopas::VerletListsLinkedBase< Particle_T >::setCutoff ( double cutoff )

inlinefinalvirtual

Set the cutoff of the container.

Parameters

cutoff

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ setStepsSinceLastRebuild()

template<class Particle_T >

void autopas::VerletListsLinkedBase< Particle_T >::setStepsSinceLastRebuild ( size_t stepsSinceLastRebuild )

inlineoverridevirtual

Set the number of time-steps since last neighbor list rebuild.

Parameters

stepsSinceLastRebuild steps since last neighbor list rebuild

Reimplemented from autopas::ParticleContainerInterface< Particle_T >.

◆ size()

template<class Particle_T >

size_t autopas::VerletListsLinkedBase< Particle_T >::size ( ) const

inlineoverridevirtual

Get the total number of particles saved in the container (owned + halo + dummy).

Returns: Number of particles saved in the container (owned + halo + dummy).

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ updateContainer()

template<class Particle_T >

std::vector< Particle_T > autopas::VerletListsLinkedBase< Particle_T >::updateContainer ( bool keepNeighborListsValid )

inlineoverridevirtual

Updates the container.

This deletes halo particles, resorts particles into appropriate cells and might remove particles from the container, if necessary.

Parameters

keepNeighborListsValid Defines whether the neighbor lists have to be kept valid.

Returns: A vector of invalid particles that do not belong into the container.

Note: This function invalidates the neighbor lists.

Implements autopas::ParticleContainerInterface< Particle_T >.

◆ updateHaloParticle()

template<class Particle_T >

bool autopas::VerletListsLinkedBase< Particle_T >::updateHaloParticle ( const Particle_T & haloParticle )

inlineoverridevirtual

Searches the provided halo particle and updates the found particle.

Searches for the provided particle within the halo cells of the container and overwrites the found particle with the provided particle.

Parameters

haloParticle

Returns: true if a particle was found and updated, false if it was not found.

Implements autopas::ParticleContainerInterface< Particle_T >.

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

autopas/containers/verletListsCellBased/VerletListsLinkedBase.h

Public Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ VerletListsLinkedBase()

Member Function Documentation

◆ addHaloParticleImpl()

◆ addParticleImpl()

◆ begin() [1/2]

◆ begin() [2/2]

◆ deleteAllParticles()

◆ deleteHaloParticles()

◆ deleteParticle() [1/2]

◆ deleteParticle() [2/2]

◆ forEach()

◆ forEachInRegion()

◆ getBoxMax()

◆ getBoxMin()

◆ getCellsPerDimension()

◆ getCutoff()

◆ getInteractionLength()

◆ getNumberOfParticles()

◆ getParticle() [1/2]

◆ getParticle() [2/2]

◆ getParticleCellTypeEnum()

◆ getParticleImpl()

◆ getRegionIterator() [1/2]

◆ getRegionIterator() [2/2]

◆ getTraversalSelectorInfo()

◆ getVerletSkin()

◆ reduce()

◆ reduceInRegion()

◆ reserve()

◆ setCutoff()

◆ setStepsSinceLastRebuild()

◆ size()

◆ updateContainer()

◆ updateHaloParticle()