The AutoPas class is intended to be the main point of Interaction for the user. More...

#include <AutoPasDecl.h>

Public Types
using	ParticleType = Particle_T
	Particle type to be accessible after initialization.

using	IteratorT = autopas::ContainerIterator< Particle_T, true, false >
	Define the iterator type for ease of use.

using	ConstIteratorT = autopas::ContainerIterator< Particle_T, false, false >
	Define the const iterator type for ease of use.

using	RegionIteratorT = autopas::ContainerIterator< Particle_T, true, true >
	Define the region iterator type for ease of use.

using	RegionConstIteratorT = autopas::ContainerIterator< Particle_T, false, true >
	Define the const region iterator type for ease of use.

Public Member Functions
	AutoPas (std::ostream &logOutputStream=std::cout)
	Constructor for the autopas class.

AutoPas &	operator= (AutoPas &&other) noexcept
	Move assignment operator.

void	init ()
	Initialize AutoPas.

std::vector< Particle_T >	resizeBox (const std::array< double, 3 > &boxMin, const std::array< double, 3 > &boxMax)
	Resizes the bounding box of the AutoPas object.

void	forceRetune ()
	Force the internal tuner to enter a new tuning phase upon the next call to computeInteractions().

void	finalize ()
	Free the AutoPas MPI communicator.

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

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

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

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

template<class Collection >
void	addParticles (Collection &&particles)
	Adds all particles from the collection to the container.

template<class Collection , class F >
void	addParticlesIf (Collection &&particles, F predicate)
	Adds all particles for which predicate(particle) == true to the container.

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

template<class Collection >
void	addHaloParticles (Collection &&particles)
	Adds all halo particles from the collection to the container.

template<class Collection , class F >
void	addHaloParticlesIf (Collection &&particles, F predicate)
	Adds all halo particles for which predicate(particle) == true to the container.

void	deleteAllParticles ()
	Deletes all particles.

void	deleteParticle (IteratorT &iter)
	Deletes the particle behind the current iterator position and leaves the container in a valid state.

void	deleteParticle (RegionIteratorT &iter)
	Deletes the particle behind the current iterator position and leaves the container in a valid state.

bool	deleteParticle (Particle_T &particle)
	Deletes the given particle and leaves the container in a valid state.

template<class Functor >
bool	computeInteractions (Functor *f)
	Function to iterate over all inter-particle interactions in the container This function only handles short-range interactions.

IteratorT	begin (IteratorBehavior behavior=IteratorBehavior::ownedOrHalo)
	Iterate over all particles by using for(auto iter = autoPas.begin(); iter.isValid(); ++iter)

ConstIteratorT	begin (IteratorBehavior behavior=IteratorBehavior::ownedOrHalo) const
	Iterate over all particles by using for(auto iter = autoPas.begin(); iter.isValid(); ++iter)

template<typename Lambda >
void	forEachParallel (Lambda forEachLambda, IteratorBehavior behavior=IteratorBehavior::ownedOrHalo)
	execute code on all particles in parallel as defined by a lambda function

template<typename Lambda >
void	forEachParallel (Lambda forEachLambda, IteratorBehavior behavior=IteratorBehavior::ownedOrHalo) const
	execute code on all particles in parallel as defined by a lambda function

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

template<typename Lambda >
void	forEach (Lambda forEachLambda, IteratorBehavior behavior=IteratorBehavior::ownedOrHalo) const
	Execute code on all particles as defined by a lambda function.

template<typename Lambda , typename A >
void	reduceParallel (Lambda reduceLambda, A &result, IteratorBehavior behavior=IteratorBehavior::ownedOrHalo)
	Reduce properties of particles in parallel as defined by a lambda function.

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

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

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

ConstIteratorT	cbegin (IteratorBehavior behavior=IteratorBehavior::ownedOrHalo) const
	Iterate over all particles by using for(auto iter = autoPas.begin(); iter.isValid(); ++iter)

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

RegionIteratorT	getRegionIterator (const std::array< double, 3 > &lowerCorner, const std::array< double, 3 > &higherCorner, IteratorBehavior behavior=IteratorBehavior::ownedOrHalo)
	Iterate over all particles in a specified region.

RegionConstIteratorT	getRegionIterator (const std::array< double, 3 > &lowerCorner, const std::array< double, 3 > &higherCorner, IteratorBehavior behavior=IteratorBehavior::ownedOrHalo) const
	Iterate over all particles in a specified region.

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

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

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

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

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

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

double	getVerletSkin ()
	Function to iterate over all pairs of particles in the container.

size_t	getNumberOfParticles (IteratorBehavior behavior=IteratorBehavior::owned) const
	Returns the number of particles in this container.

unsigned long	getContainerType () const
	Returns the type of the currently used container.

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

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

bool	searchSpaceIsTrivial ()
	get the bool value indicating if the search space is trivial (not more than one configuration to test).

void	setBoxMin (const std::array< double, 3 > &boxMin)
	Set coordinates of the lower corner of the domain.

void	setBoxMax (const std::array< double, 3 > &boxMax)
	Set coordinates of the upper corner of the domain.

double	getCutoff () const
	Get cutoff radius.

void	setCutoff (double cutoff)
	Set cutoff radius.

const NumberSet< double > &	getAllowedCellSizeFactors () const
	Get allowed cell size factors (only relevant for LinkedCells, VerletLists and VerletListsCells).

void	setAllowedCellSizeFactors (const NumberSet< double > &allowedCellSizeFactors)
	Set allowed cell size factors (only relevant for LinkedCells, VerletLists and VerletListsCells).

void	setCellSizeFactor (double cellSizeFactor)
	Set allowed cell size factors to one element (only relevant for LinkedCells, VerletLists and VerletListsCells).

void	setVerletSkin (double verletSkin)
	Set length added to the cutoff for the Verlet lists' skin per timestep.

unsigned int	getVerletRebuildFrequency () const
	Get Verlet rebuild frequency.

void	setVerletRebuildFrequency (unsigned int verletRebuildFrequency)
	Set Verlet rebuild frequency.

unsigned int	getVerletClusterSize () const
	Get Verlet cluster size.

void	setVerletClusterSize (unsigned int verletClusterSize)
	Set Verlet cluster size.

unsigned int	getTuningInterval () const
	Get tuning interval.

void	setTuningInterval (unsigned int tuningInterval)
	Set tuning interval.

unsigned int	getNumSamples () const
	Get number of samples taken per configuration during the tuning.

void	setNumSamples (unsigned int numSamples)
	Set number of samples taken per configuration during the tuning.

void	setEarlyStoppingFactor (double earlyStoppingFactor)
	Set the earlyStoppingFactor for the auto tuner.

bool	getUseLOESSSmoothening () const
	Get flag for whether a LOESS-based smoothening is used.

void	setUseLOESSSmoothening (bool useLOESSSmoothening)
	Set flag for whether a LOESS-based smoothening is used.

unsigned int	getMaxEvidence () const
	Get maximum number of evidence for tuning.

void	setMaxEvidence (unsigned int maxEvidence)
	Set maximum number of evidence for tuning.

double	getRelativeOptimumRange () const
	Get the range for the optimum in which has to be to be tested.

void	setRelativeOptimumRange (double relativeOptimumRange)
	Set the range for the optimum in which has to be to be tested.

unsigned int	getMaxTuningPhasesWithoutTest () const
	Get the maximum number of tuning phases before a configuration is certainly tested again.

void	setMaxTuningPhasesWithoutTest (unsigned int maxTuningPhasesWithoutTest)
	Set the maximum number of tuning phases before a configuration is certainly tested again.

double	getRelativeBlacklistRange () const
	For Predictive tuning: Get the relative cutoff for configurations to be blacklisted.

void	setRelativeBlacklistRange (double relativeBlacklistRange)
	Set the range of the configurations that are not going to be blacklisted.

unsigned int	getEvidenceFirstPrediction () const
	Get the number of tests that need to have happened for a configuration until the first predictions are going to be calculated.

void	setEvidenceFirstPrediction (unsigned int evidenceFirstPrediction)
	Set the number of tests that need to have happened for a configuration until the first predictions are going to be calculated.

AcquisitionFunctionOption	getAcquisitionFunction () const
	Get acquisition function used for tuning.

void	setAcquisitionFunction (AcquisitionFunctionOption acqFun)
	Set acquisition function for tuning.

ExtrapolationMethodOption	getExtrapolationMethodOption () const
	Get extrapolation method for the prediction of the configuration performance.

void	setExtrapolationMethodOption (ExtrapolationMethodOption extrapolationMethodOption)
	Set extrapolation method for the prediction of the configuration performance.

SelectorStrategyOption	getSelectorStrategy () const
	Get the selector configuration strategy.

void	setSelectorStrategy (SelectorStrategyOption selectorStrategy)
	Set the strategy of how to select a performance value for a piece of evidence from multiple time measurements (=samples).

const std::set< LoadEstimatorOption > &	getAllowedLoadEstimators () const
	Get the list of allowed load estimation algorithms.

void	setAllowedLoadEstimators (const std::set< LoadEstimatorOption > &allowedLoadEstimators)
	Set the list of allowed load estimation algorithms.

const std::set< ContainerOption > &	getAllowedContainers () const
	Get the list of allowed containers.

void	setAllowedContainers (const std::set< ContainerOption > &allowedContainers)
	Set the list of allowed containers.

const std::set< TraversalOption > &	getAllowedTraversals (const InteractionTypeOption interactionType=InteractionTypeOption::pairwise) const
	Get the list of allowed traversals.

void	setAllowedTraversals (const std::set< TraversalOption > &allowedTraversals, const InteractionTypeOption interactionType=InteractionTypeOption::pairwise)
	Set the list of allowed traversals.

const std::set< DataLayoutOption > &	getAllowedDataLayouts (const InteractionTypeOption interactionType=InteractionTypeOption::pairwise) const
	Get the list of allowed data layouts.

void	setAllowedDataLayouts (const std::set< DataLayoutOption > &allowedDataLayouts, const InteractionTypeOption interactionType=InteractionTypeOption::pairwise)
	Set the list of allowed data layouts.

const std::set< Newton3Option > &	getAllowedNewton3Options (const InteractionTypeOption interactionType=InteractionTypeOption::pairwise) const
	Get the list of allowed newton 3 options.

void	setAllowedNewton3Options (const std::set< Newton3Option > &allowedNewton3Options, const InteractionTypeOption interactionType=InteractionTypeOption::pairwise)
	Set the list of allowed newton 3 options.

void	setAllowedInteractionTypeOptions (const std::set< InteractionTypeOption > &allowedInteractionTypeOptions)
	Set the list of allowed interaction types.

std::unordered_map< InteractionTypeOption::Value, std::reference_wrapper< const Configuration > >	getCurrentConfigs () const
	Getter for the currently selected configuration.

const std::vector< TuningStrategyOption > &	getTuningStrategyOptions () const
	Getter for the tuning strategy option.

void	setTuningStrategyOption (const std::vector< TuningStrategyOption > &tuningStrategyOptions)
	Setter for the tuning strategy option.

const TuningMetricOption &	getTuningMetricOption () const
	Getter for the tuning metric option.

void	setTuningMetricOption (TuningMetricOption tuningMetricOption)
	Setter for the tuning metric option.

const EnergySensorOption &	getEnergySensorOption () const
	Getter for the energy sensor.

void	setEnergySensorOption (EnergySensorOption energySensorOption)
	Setter for the energy sensor.

void	setMPITuningMaxDifferenceForBucket (double MPITuningMaxDifferenceForBucket)
	Setter for the maximal Difference for the bucket distribution.

void	setMPITuningWeightForMaxDensity (double MPITuningWeightForMaxDensity)
	Setter for the maxDensity-Weight in calculation for bucket distribution.

void	setOutputSuffix (const std::string &suffix)
	Suffix for all output files produced by this instance of AutoPas, e.g.

double	getMeanRebuildFrequency ()
	Getter for the mean rebuild frequency.

void	setUseTuningLogger (bool useTuningLogger)
	Set if the tuning information should be logged to a file.

void	setRuleFileName (const std::string &ruleFileName)
	Set rule file name for the RuleBasedTuning.

void	setFuzzyRuleFileName (const std::string &fuzzyRuleFileName)
	Set fuzzy rule file name for the RuleBasedTuning.

const std::string &	getRuleFileName () const
	Get the name / path of the rule file for the RuleBasedTuning.

void	setSortingThreshold (size_t sortingThreshold)
	Set the sorting-threshold for traversals that use the CellFunctor If the sum of the number of particles in two cells is greater or equal to that value, the CellFunctor creates a sorted view of the particles to avoid unnecessary distance checks.

size_t	getSortingThreshold () const
	Get the sorting-threshold for traversals that use the CellFunctor.

Detailed Description

template<class Particle_T>
class autopas::AutoPas< Particle_T >

The AutoPas class is intended to be the main point of Interaction for the user.

It acts as an interface from where all features of the library can be triggered and configured.

Template Parameters

Particle_T	Class for particles
ParticleCell	Class for the particle cells

Member Typedef Documentation

◆ ConstIteratorT

template<class Particle_T >

using autopas::AutoPas< Particle_T >::ConstIteratorT = autopas::ContainerIterator<Particle_T, false, false>

Define the const iterator type for ease of use.

Also for external use. Helps to, e.g., wrap the AutoPas iterators

◆ IteratorT

template<class Particle_T >

using autopas::AutoPas< Particle_T >::IteratorT = autopas::ContainerIterator<Particle_T, true, false>

Define the iterator type for ease of use.

Also for external use. Helps to, e.g., wrap the AutoPas iterators

◆ RegionConstIteratorT

template<class Particle_T >

using autopas::AutoPas< Particle_T >::RegionConstIteratorT = autopas::ContainerIterator<Particle_T, false, true>

Define the const region iterator type for ease of use.

Also for external use. Helps to, e.g., wrap the AutoPas iterators

◆ RegionIteratorT

template<class Particle_T >

using autopas::AutoPas< Particle_T >::RegionIteratorT = autopas::ContainerIterator<Particle_T, true, true>

Define the region iterator type for ease of use.

Also for external use. Helps to, e.g., wrap the AutoPas iterators

Constructor & Destructor Documentation

◆ AutoPas()

template<class Particle_T >

autopas::AutoPas< Particle_T >::AutoPas ( std::ostream & logOutputStream = std::cout )

explicit

Constructor for the autopas class.

Parameters

logOutputStream Stream where log output should go to. Default is std::out.

Member Function Documentation

◆ addHaloParticle()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::addHaloParticle ( const Particle_T & haloParticle )

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

Parameters

haloParticle Particle to be added.

Note: An exception is thrown if the halo particle is added and it is inside of the owned domain (defined by boxMin and boxMax) of the container.; This function is NOT thread-safe if the container is Octree.

◆ addHaloParticles()

template<class Particle_T >

template<class Collection >

void autopas::AutoPas< Particle_T >::addHaloParticles ( Collection && particles )

Adds all halo particles from the collection to the container.

Note: This function uses reserve().; This function uses addHaloParticle().

Template Parameters

Collection Collection type that contains the particles (e.g. std::vector). Needs to support .size().

Parameters

particles

◆ addHaloParticlesIf()

template<class Particle_T >

template<class Collection , class F >

void autopas::AutoPas< Particle_T >::addHaloParticlesIf	(	Collection &&	particles,
		F	predicate
	)

Adds all halo particles for which predicate(particle) == true to the container.

Note: This function uses reserve().; This function uses addHaloParticle().

Template Parameters

Collection	Collection type that contains the particles (e.g. std::vector). Needs to support `.size()`.
F	Function type of predicate. Should be of the form: (const Particle_T &) -> bool.

Parameters

particles	Particles that are potentially added.
predicate	Condition that determines if an individual particle should be added.

◆ addParticle()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::addParticle ( const Particle_T & p )

Adds a particle to the container.

This is only allowed if the neighbor lists are not valid.

Parameters

p	Reference to the particle to be added

Note: An exception is thrown if the particle is added and it is not inside of the owned domain (defined by boxMin and boxMax) of the container.; This function is NOT thread-safe if the container is Octree.

◆ addParticles()

template<class Particle_T >

template<class Collection >

void autopas::AutoPas< Particle_T >::addParticles ( Collection && particles )

Adds all particles from the collection to the container.

Note: This function uses reserve().; This function uses addParticle().

Template Parameters

Collection Collection type that contains the particles (e.g. std::vector). Needs to support .size().

Parameters

particles

◆ addParticlesIf()

template<class Particle_T >

template<class Collection , class F >

void autopas::AutoPas< Particle_T >::addParticlesIf	(	Collection &&	particles,
		F	predicate
	)

Adds all particles for which predicate(particle) == true to the container.

Note: This function uses reserve().; This function uses addParticle().

Template Parameters

Collection	Collection type that contains the particles (e.g. std::vector). Needs to support `.size()`.
F	Function type of predicate. Should be of the form: (const Particle_T &) -> bool.

Parameters

particles	Particles that are potentially added.
predicate	Condition that determines if an individual particle should be added.

◆ begin() [1/2]

template<class Particle_T >

AutoPas< Particle_T >::IteratorT autopas::AutoPas< Particle_T >::begin ( IteratorBehavior behavior = IteratorBehavior::ownedOrHalo )

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

Parameters

behavior The behavior of the iterator. You can specify whether to iterate over owned particles, halo particles, or both.

Returns: iterator to the first particle.

◆ begin() [2/2]

template<class Particle_T >

AutoPas< Particle_T >::ConstIteratorT autopas::AutoPas< Particle_T >::begin ( IteratorBehavior behavior = IteratorBehavior::ownedOrHalo ) const

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

Parameters

behavior The behavior of the iterator. You can specify whether to iterate over owned particles, halo particles, or both.

Returns: iterator to the first particle.

Note: const version

◆ cbegin()

template<class Particle_T >

ConstIteratorT autopas::AutoPas< Particle_T >::cbegin ( IteratorBehavior behavior = IteratorBehavior::ownedOrHalo ) const

inline

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

Parameters

behavior The behavior of the iterator. You can specify whether to iterate over owned particles, halo particles, or both.

Returns: iterator to the first particle.

Note: cbegin will guarantee to return a const_iterator.

◆ computeInteractions()

template<class Particle_T >

template<class Functor >

bool autopas::AutoPas< Particle_T >::computeInteractions ( Functor * f )

Function to iterate over all inter-particle interactions in the container This function only handles short-range interactions.

Parameters

f	Functor that describes the interaction (e.g. force).

Returns: true if this was a tuning iteraction.

◆ deleteAllParticles()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::deleteAllParticles

Deletes all particles.

Note: This invalidates the container, a rebuild is forced on the next computeInteractions() call.

◆ deleteParticle() [1/3]

template<class Particle_T >

void autopas::AutoPas< Particle_T >::deleteParticle ( IteratorT & iter )

Deletes the particle behind the current iterator position and leaves the container in a valid state.

Internally, depending on the container, this might just mark the particle as deleted without actually removing it. If this can not be done without compromising e.g. a VerletList reference structure the particle is only marked.

Parameters

iter	Needs to be a modify-able iterator.

◆ deleteParticle() [2/3]

template<class Particle_T >

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

Deletes the given particle and leaves the container in a valid state.

Internally, depending on the container, this might just mark the particle as deleted without actually removing it. If this can not be done without compromising e.g. a VerletList reference structure the particle is only marked.

Note: This function might invalidate iterators.

Parameters

particle Reference to the particle that should be deleted.

Returns: True iff the reference still points to a valid particle.

◆ deleteParticle() [3/3]

template<class Particle_T >

void autopas::AutoPas< Particle_T >::deleteParticle ( RegionIteratorT & iter )

Deletes the particle behind the current iterator position and leaves the container in a valid state.

Internally, depending on the container, this might just mark the particle as deleted without actually removing it. If this can not be done without compromising e.g. a VerletList reference structure the particle is only marked.

Parameters

iter	Needs to be a modify-able iterator.

Region Iterator version.

◆ end()

template<class Particle_T >

constexpr bool autopas::AutoPas< Particle_T >::end ( ) const

inlineconstexpr

Dummy to make range-based for loops work.

Range-Based for loops use the incremented begin() expression and compare it against the end() expression. ContainerIterator implements ContainerIterator::operator==() that accepts a bool as right hand side argument, which is triggered by this end() function. This operator then proceeds to check the validity of the iterator itself.

Returns: false

◆ finalize()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::finalize ( )

inline

Free the AutoPas MPI communicator.

To be called before MPI_Finalize. If no MPI is used just call this at the end of the program.

◆ forEach() [1/2]

template<class Particle_T >

template<typename Lambda >

void autopas::AutoPas< Particle_T >::forEach	(	Lambda	forEachLambda,
		IteratorBehavior	behavior = `IteratorBehavior::ownedOrHalo`
	)

inline

Execute code on all particles 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 default:; IteratorBehavior::ownerOrHalo

◆ forEach() [2/2]

template<class Particle_T >

template<typename Lambda >

void autopas::AutoPas< Particle_T >::forEach	(	Lambda	forEachLambda,
		IteratorBehavior	behavior = `IteratorBehavior::ownedOrHalo`
	)		const

inline

Execute code on all particles 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 default:; IteratorBehavior::ownerOrHalo

Note: const version

◆ forEachInRegion() [1/2]

template<class Particle_T >

template<typename Lambda >

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

inline

Execute code on all particles 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 default:; IteratorBehavior::ownerOrHalo

◆ forEachInRegion() [2/2]

template<class Particle_T >

template<typename Lambda >

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

inline

Execute code on all particles 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 default:; IteratorBehavior::ownerOrHalo

Note: const version

◆ forEachInRegionParallel() [1/2]

template<class Particle_T >

template<typename Lambda >

void autopas::AutoPas< Particle_T >::forEachInRegionParallel	(	Lambda	forEachLambda,
		const std::array< double, 3 > &	lowerCorner,
		const std::array< double, 3 > &	higherCorner,
		IteratorBehavior	behavior = `IteratorBehavior::ownedOrHalo`
	)

inline

Execute code on all particles in a certain region in parallel 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 default:; IteratorBehavior::ownerOrHalo

Note: not actually parallel until kokkos integration

◆ forEachInRegionParallel() [2/2]

template<class Particle_T >

template<typename Lambda >

void autopas::AutoPas< Particle_T >::forEachInRegionParallel	(	Lambda	forEachLambda,
		const std::array< double, 3 > &	lowerCorner,
		const std::array< double, 3 > &	higherCorner,
		IteratorBehavior	behavior = `IteratorBehavior::ownedOrHalo`
	)		const

inline

Execute code on all particles in a certain region in parallel 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 default:; IteratorBehavior::ownerOrHalo

Note: not actually parallel until kokkos integration; const version

◆ forEachParallel() [1/2]

template<class Particle_T >

template<typename Lambda >

void autopas::AutoPas< Particle_T >::forEachParallel	(	Lambda	forEachLambda,
		IteratorBehavior	behavior = `IteratorBehavior::ownedOrHalo`
	)

inline

execute code on all particles in parallel 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 default:; IteratorBehavior::ownerOrHalo

Note: not actually parallel until kokkos integration

◆ forEachParallel() [2/2]

template<class Particle_T >

template<typename Lambda >

void autopas::AutoPas< Particle_T >::forEachParallel	(	Lambda	forEachLambda,
		IteratorBehavior	behavior = `IteratorBehavior::ownedOrHalo`
	)		const

inline

execute code on all particles in parallel 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 default:; IteratorBehavior::ownerOrHalo

Note: not actually parallel until kokkos integration; const version

◆ getAcquisitionFunction()

template<class Particle_T >

AcquisitionFunctionOption autopas::AutoPas< Particle_T >::getAcquisitionFunction ( ) const

inline

Get acquisition function used for tuning.

Returns

◆ getAllowedCellSizeFactors()

template<class Particle_T >

const NumberSet< double > & autopas::AutoPas< Particle_T >::getAllowedCellSizeFactors ( ) const

inline

Get allowed cell size factors (only relevant for LinkedCells, VerletLists and VerletListsCells).

Returns

◆ getAllowedContainers()

template<class Particle_T >

const std::set< ContainerOption > & autopas::AutoPas< Particle_T >::getAllowedContainers ( ) const

inline

Get the list of allowed containers.

Returns

◆ getAllowedDataLayouts()

template<class Particle_T >

const std::set< DataLayoutOption > & autopas::AutoPas< Particle_T >::getAllowedDataLayouts ( const InteractionTypeOption interactionType = InteractionTypeOption::pairwise ) const

inline

Get the list of allowed data layouts.

Returns

Parameters

interactionType Get allowed data layouts for this interaction type. Defaults to InteractionTypeOption::pairwise.

◆ getAllowedLoadEstimators()

template<class Particle_T >

const std::set< LoadEstimatorOption > & autopas::AutoPas< Particle_T >::getAllowedLoadEstimators ( ) const

inline

Get the list of allowed load estimation algorithms.

Returns

◆ getAllowedNewton3Options()

template<class Particle_T >

const std::set< Newton3Option > & autopas::AutoPas< Particle_T >::getAllowedNewton3Options ( const InteractionTypeOption interactionType = InteractionTypeOption::pairwise ) const

inline

Get the list of allowed newton 3 options.

Parameters

interactionType Get allowed newton 3 options for this interaction type. Defaults to InteractionTypeOption::pairwise.

Returns

◆ getAllowedTraversals()

template<class Particle_T >

const std::set< TraversalOption > & autopas::AutoPas< Particle_T >::getAllowedTraversals ( const InteractionTypeOption interactionType = InteractionTypeOption::pairwise ) const

inline

Get the list of allowed traversals.

Parameters

interactionType Get allowed traversals for this interaction type. Defaults to InteractionTypeOption::pairwise.

Returns

◆ getBoxMax()

template<class Particle_T >

const std::array< double, 3 > & autopas::AutoPas< Particle_T >::getBoxMax

Get the upper corner of the container without the halo.

Returns: upper corner of the container.

◆ getBoxMin()

template<class Particle_T >

const std::array< double, 3 > & autopas::AutoPas< Particle_T >::getBoxMin

Get the lower corner of the container without the halo.

Returns: lower corner of the container.

◆ getContainerType()

template<class Particle_T >

unsigned long autopas::AutoPas< Particle_T >::getContainerType

Returns the type of the currently used container.

Returns: The type of the used container is returned.

◆ getCurrentConfigs()

template<class Particle_T >

std::unordered_map< InteractionTypeOption::Value, std::reference_wrapper< const Configuration > > autopas::AutoPas< Particle_T >::getCurrentConfigs ( ) const

inline

Getter for the currently selected configuration.

Returns: Configuration objects currently used for respective interaction types.

◆ getCutoff()

template<class Particle_T >

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

inline

Get cutoff radius.

Returns

◆ getEnergySensorOption()

template<class Particle_T >

const EnergySensorOption & autopas::AutoPas< Particle_T >::getEnergySensorOption ( ) const

inline

Getter for the energy sensor.

Returns

◆ getEvidenceFirstPrediction()

template<class Particle_T >

unsigned int autopas::AutoPas< Particle_T >::getEvidenceFirstPrediction ( ) const

inline

Get the number of tests that need to have happened for a configuration until the first predictions are going to be calculated.

Returns

◆ getExtrapolationMethodOption()

template<class Particle_T >

ExtrapolationMethodOption autopas::AutoPas< Particle_T >::getExtrapolationMethodOption ( ) const

inline

Get extrapolation method for the prediction of the configuration performance.

Returns

◆ getMaxEvidence()

template<class Particle_T >

unsigned int autopas::AutoPas< Particle_T >::getMaxEvidence ( ) const

inline

Get maximum number of evidence for tuning.

Returns

◆ getMaxTuningPhasesWithoutTest()

template<class Particle_T >

unsigned int autopas::AutoPas< Particle_T >::getMaxTuningPhasesWithoutTest ( ) const

inline

Get the maximum number of tuning phases before a configuration is certainly tested again.

Returns

◆ getMeanRebuildFrequency()

template<class Particle_T >

double autopas::AutoPas< Particle_T >::getMeanRebuildFrequency ( )

inline

Getter for the mean rebuild frequency.

Helpful for determining the frequency for the dynamic containers as well as for determining fast particles by computing skinPerStep for static container

Returns: Value of the mean rebuild frequency as double

◆ getNumberOfParticles()

template<class Particle_T >

size_t autopas::AutoPas< Particle_T >::getNumberOfParticles ( IteratorBehavior behavior = IteratorBehavior::owned ) const

Returns the number of particles in this container.

Parameters

behavior Tells this function to report the number of halo, owned or all particles.

Returns: the number of particles in this container.

◆ getNumSamples()

template<class Particle_T >

unsigned int autopas::AutoPas< Particle_T >::getNumSamples ( ) const

inline

Get number of samples taken per configuration during the tuning.

Returns

◆ getRegionIterator() [1/2]

template<class Particle_T >

AutoPas< Particle_T >::RegionIteratorT autopas::AutoPas< Particle_T >::getRegionIterator	(	const std::array< double, 3 > &	lowerCorner,
		const std::array< double, 3 > &	higherCorner,
		IteratorBehavior	behavior = `IteratorBehavior::ownedOrHalo`
	)

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. You can specify whether to iterate over owned particles, halo particles, or both.

Returns: iterator to iterate over all particles in a specific region

◆ getRegionIterator() [2/2]

template<class Particle_T >

AutoPas< Particle_T >::RegionConstIteratorT autopas::AutoPas< Particle_T >::getRegionIterator	(	const std::array< double, 3 > &	lowerCorner,
		const std::array< double, 3 > &	higherCorner,
		IteratorBehavior	behavior = `IteratorBehavior::ownedOrHalo`
	)		const

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. You can specify whether to iterate over owned particles, halo particles, or both.

Returns: iterator to iterate over all particles in a specific region

Note: const version

◆ getRelativeBlacklistRange()

template<class Particle_T >

double autopas::AutoPas< Particle_T >::getRelativeBlacklistRange ( ) const

inline

For Predictive tuning: Get the relative cutoff for configurations to be blacklisted.

E.g. 2.5 means all configurations that take 2.5x the time of the optimum are blacklisted.

Returns

◆ getRelativeOptimumRange()

template<class Particle_T >

double autopas::AutoPas< Particle_T >::getRelativeOptimumRange ( ) const

inline

Get the range for the optimum in which has to be to be tested.

Returns

◆ getRuleFileName()

template<class Particle_T >

const std::string & autopas::AutoPas< Particle_T >::getRuleFileName ( ) const

inline

Get the name / path of the rule file for the RuleBasedTuning.

Returns

◆ getSelectorStrategy()

template<class Particle_T >

SelectorStrategyOption autopas::AutoPas< Particle_T >::getSelectorStrategy ( ) const

inline

Get the selector configuration strategy.

Returns

◆ getSortingThreshold()

template<class Particle_T >

size_t autopas::AutoPas< Particle_T >::getSortingThreshold ( ) const

inline

Get the sorting-threshold for traversals that use the CellFunctor.

Returns: sorting-threshold

◆ getTuningInterval()

template<class Particle_T >

unsigned int autopas::AutoPas< Particle_T >::getTuningInterval ( ) const

inline

Get tuning interval.

Returns

◆ getTuningMetricOption()

template<class Particle_T >

const TuningMetricOption & autopas::AutoPas< Particle_T >::getTuningMetricOption ( ) const

inline

Getter for the tuning metric option.

Returns

◆ getTuningStrategyOptions()

template<class Particle_T >

const std::vector< TuningStrategyOption > & autopas::AutoPas< Particle_T >::getTuningStrategyOptions ( ) const

inline

Getter for the tuning strategy option.

Returns

◆ getUseLOESSSmoothening()

template<class Particle_T >

bool autopas::AutoPas< Particle_T >::getUseLOESSSmoothening ( ) const

inline

Get flag for whether a LOESS-based smoothening is used.

Returns

◆ getVerletClusterSize()

template<class Particle_T >

unsigned int autopas::AutoPas< Particle_T >::getVerletClusterSize ( ) const

inline

Get Verlet cluster size.

Returns

◆ getVerletRebuildFrequency()

template<class Particle_T >

unsigned int autopas::AutoPas< Particle_T >::getVerletRebuildFrequency ( ) const

inline

Get Verlet rebuild frequency.

Returns: _verletRebuildFrequency

◆ getVerletSkin()

template<class Particle_T >

double autopas::AutoPas< Particle_T >::getVerletSkin ( )

inline

Function to iterate over all pairs of particles in the container.

This function only handles short-range interactions.

Returns: _verletSkin

◆ init()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::init

Initialize AutoPas.

This will completely reset the container and remove all containing particles!

This function needs to be called before any other function (except setters) on the AutoPas object.

Changing any of the member options only takes effect when init is called.

◆ operator=()

template<class Particle_T >

AutoPas< Particle_T > & autopas::AutoPas< Particle_T >::operator= ( AutoPas< Particle_T > && other )

noexcept

Move assignment operator.

Parameters

other

Returns

◆ reduce() [1/2]

template<class Particle_T >

template<typename Lambda , typename A >

void autopas::AutoPas< Particle_T >::reduce	(	Lambda	reduceLambda,
		A &	result,
		IteratorBehavior	behavior = `IteratorBehavior::ownedOrHalo`
	)

inline

Reduce properties of particles as defined by a lambda function.

Template Parameters

Lambda	(Particle_T p, A &initialValue) -> void
reference	to result of type A

Parameters

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

See also: IteratorBehavior default:; IteratorBehavior::ownedOrHalo

◆ reduce() [2/2]

template<class Particle_T >

template<typename Lambda , typename A >

void autopas::AutoPas< Particle_T >::reduce	(	Lambda	reduceLambda,
		A &	result,
		IteratorBehavior	behavior = `IteratorBehavior::ownedOrHalo`
	)		const

inline

Reduce properties of particles as defined by a lambda function.

Template Parameters

Lambda	(Particle_T p, A &initialValue) -> void
reference	to result of type A

Parameters

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

See also: IteratorBehavior default:; IteratorBehavior::ownedOrHalo

Note: const version

◆ reduceInRegion() [1/2]

template<class Particle_T >

template<typename Lambda , typename A >

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

inline

Execute code on all particles 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 of reduction
lowerCorner	lower corner of bounding box
higherCorner	higher corner of bounding box
behavior

See also: IteratorBehavior default:; IteratorBehavior::ownerOrHalo

◆ reduceInRegion() [2/2]

template<class Particle_T >

template<typename Lambda , typename A >

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

inline

Execute code on all particles 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 of reduction
lowerCorner	lower corner of bounding box
higherCorner	higher corner of bounding box
behavior

See also: IteratorBehavior default:; IteratorBehavior::ownerOrHalo

Note: const version

◆ reduceInRegionParallel() [1/2]

template<class Particle_T >

template<typename Lambda , typename A >

void autopas::AutoPas< Particle_T >::reduceInRegionParallel	(	Lambda	reduceLambda,
		A &	result,
		const std::array< double, 3 > &	lowerCorner,
		const std::array< double, 3 > &	higherCorner,
		IteratorBehavior	behavior = `IteratorBehavior::ownedOrHalo`
	)

inline

Execute code on all particles in a certain region in parallel 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 of reduction
lowerCorner	lower corner of bounding box
higherCorner	higher corner of bounding box
behavior

See also: IteratorBehavior default:; IteratorBehavior::ownerOrHalo

Note: not actually parallel until kokkos integration

◆ reduceInRegionParallel() [2/2]

template<class Particle_T >

template<typename Lambda , typename A >

void autopas::AutoPas< Particle_T >::reduceInRegionParallel	(	Lambda	reduceLambda,
		A &	result,
		const std::array< double, 3 > &	lowerCorner,
		const std::array< double, 3 > &	higherCorner,
		IteratorBehavior	behavior = `IteratorBehavior::ownedOrHalo`
	)		const

inline

Execute code on all particles 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 of reduction
lowerCorner	lower corner of bounding box
higherCorner	higher corner of bounding box
behavior

See also: IteratorBehavior default:; IteratorBehavior::ownerOrHalo

Note: const version

◆ reduceParallel() [1/2]

template<class Particle_T >

template<typename Lambda , typename A >

void autopas::AutoPas< Particle_T >::reduceParallel	(	Lambda	reduceLambda,
		A &	result,
		IteratorBehavior	behavior = `IteratorBehavior::ownedOrHalo`
	)

inline

Reduce properties of particles in parallel as defined by a lambda function.

Template Parameters

Lambda	(Particle_T p, A &initialValue) -> void
reference	to result of type A

Parameters

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

See also: IteratorBehavior default:; IteratorBehavior::ownedOrHalo

Note: not actually parallel until kokkos integration

◆ reduceParallel() [2/2]

template<class Particle_T >

template<typename Lambda , typename A >

void autopas::AutoPas< Particle_T >::reduceParallel	(	Lambda	reduceLambda,
		A &	result,
		IteratorBehavior	behavior = `IteratorBehavior::ownedOrHalo`
	)		const

inline

Reduce properties of particles as defined by a lambda function.

Template Parameters

Lambda	(Particle_T p, A &initialValue) -> void
reference	to result of type A

Parameters

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

See also: IteratorBehavior default:; IteratorBehavior::ownedOrHalo

Note: const version

◆ reserve() [1/2]

template<class Particle_T >

void autopas::AutoPas< Particle_T >::reserve ( size_t numParticles )

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.

◆ reserve() [2/2]

template<class Particle_T >

void autopas::AutoPas< Particle_T >::reserve	(	size_t	numParticles,
		size_t	numHaloParticles
	)

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

LogicHandler::_particleBuffer). 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.

Parameters

numParticles
numHaloParticles

◆ resizeBox()

template<class Particle_T >

std::vector< Particle_T > autopas::AutoPas< Particle_T >::resizeBox	(	const std::array< double, 3 > &	boxMin,
		const std::array< double, 3 > &	boxMax
	)

Resizes the bounding box of the AutoPas object.

Parameters

boxMin
boxMax

Returns: Vector of particles that are outside the box after the resize.

◆ searchSpaceIsTrivial()

template<class Particle_T >

bool autopas::AutoPas< Particle_T >::searchSpaceIsTrivial

get the bool value indicating if the search space is trivial (not more than one configuration to test).

Returns: bool indicating if search space is trivial.

◆ setAcquisitionFunction()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setAcquisitionFunction ( AcquisitionFunctionOption acqFun )

inline

Set acquisition function for tuning.

For possible acquisition function choices see options::AcquisitionFunctionOption::Value.

Note: This function is only relevant for the bayesian based searches.

Parameters

acqFun acquisition function

◆ setAllowedCellSizeFactors()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setAllowedCellSizeFactors ( const NumberSet< double > & allowedCellSizeFactors )

inline

Set allowed cell size factors (only relevant for LinkedCells, VerletLists and VerletListsCells).

Parameters

allowedCellSizeFactors

◆ setAllowedContainers()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setAllowedContainers ( const std::set< ContainerOption > & allowedContainers )

inline

Set the list of allowed containers.

For possible container choices see options::ContainerOption::Value.

Parameters

allowedContainers

◆ setAllowedDataLayouts()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setAllowedDataLayouts	(	const std::set< DataLayoutOption > &	allowedDataLayouts,
		const InteractionTypeOption	interactionType = `InteractionTypeOption::pairwise`
	)

inline

Set the list of allowed data layouts.

For possible data layouts choices see options::DataLayoutOption::Value.

Parameters

allowedDataLayouts
interactionType	Set allowed data layouts for this interaction type. Defaults to InteractionTypeOption::pairwise.

◆ setAllowedInteractionTypeOptions()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setAllowedInteractionTypeOptions ( const std::set< InteractionTypeOption > & allowedInteractionTypeOptions )

inline

Set the list of allowed interaction types.

AutoPas will initialize AutoTuners for the allowed interaction types. For possible newton 3 choices see options::interactionTypeOption::Value.

Parameters

allowedInteractionTypeOptions

◆ setAllowedLoadEstimators()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setAllowedLoadEstimators ( const std::set< LoadEstimatorOption > & allowedLoadEstimators )

inline

Set the list of allowed load estimation algorithms.

For possible container choices see LoadEstimatorOption.

Parameters

allowedLoadEstimators

◆ setAllowedNewton3Options()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setAllowedNewton3Options	(	const std::set< Newton3Option > &	allowedNewton3Options,
		const InteractionTypeOption	interactionType = `InteractionTypeOption::pairwise`
	)

inline

Set the list of allowed newton 3 options.

For possible newton 3 choices see options::Newton3Option::Value.

Parameters

allowedNewton3Options
interactionType	Set allowed newton 3 options for this interaction type. Defaults to InteractionTypeOption::pairwise.

◆ setAllowedTraversals()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setAllowedTraversals	(	const std::set< TraversalOption > &	allowedTraversals,
		const InteractionTypeOption	interactionType = `InteractionTypeOption::pairwise`
	)

inline

Set the list of allowed traversals.

For possible traversals choices see options::TraversalOption::Value.

Parameters

allowedTraversals
interactionType	Set allowed traversals for this interaction type. Defaults to InteractionTypeOption::pairwise.

◆ setBoxMax()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setBoxMax ( const std::array< double, 3 > & boxMax )

inline

Set coordinates of the upper corner of the domain.

Parameters

boxMax

◆ setBoxMin()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setBoxMin ( const std::array< double, 3 > & boxMin )

inline

Set coordinates of the lower corner of the domain.

Parameters

boxMin

◆ setCellSizeFactor()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setCellSizeFactor ( double cellSizeFactor )

inline

Set allowed cell size factors to one element (only relevant for LinkedCells, VerletLists and VerletListsCells).

Parameters

cellSizeFactor

◆ setCutoff()

template<class Particle_T >

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

inline

Set cutoff radius.

Parameters

cutoff

◆ setEarlyStoppingFactor()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setEarlyStoppingFactor ( double earlyStoppingFactor )

inline

Set the earlyStoppingFactor for the auto tuner.

If a configuration seems to be slower than the optimum configuration found so far by more than this factor, it will not be sampled again during that tuning phase.

Parameters

earlyStoppingFactor

◆ setEnergySensorOption()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setEnergySensorOption ( EnergySensorOption energySensorOption )

inline

Setter for the energy sensor.

Parameters

energySensorOption

◆ setEvidenceFirstPrediction()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setEvidenceFirstPrediction ( unsigned int evidenceFirstPrediction )

inline

Set the number of tests that need to have happened for a configuration until the first predictions are going to be calculated.

Parameters

evidenceFirstPrediction

◆ setExtrapolationMethodOption()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setExtrapolationMethodOption ( ExtrapolationMethodOption extrapolationMethodOption )

inline

Set extrapolation method for the prediction of the configuration performance.

Parameters

extrapolationMethodOption

◆ setFuzzyRuleFileName()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setFuzzyRuleFileName ( const std::string & fuzzyRuleFileName )

inline

Set fuzzy rule file name for the RuleBasedTuning.

Parameters

fuzzyRuleFileName The name of the fuzzy rule file to use during rule based tuning.

◆ setMaxEvidence()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setMaxEvidence ( unsigned int maxEvidence )

inline

Set maximum number of evidence for tuning.

Parameters

maxEvidence

◆ setMaxTuningPhasesWithoutTest()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setMaxTuningPhasesWithoutTest ( unsigned int maxTuningPhasesWithoutTest )

inline

Set the maximum number of tuning phases before a configuration is certainly tested again.

Parameters

maxTuningPhasesWithoutTest

◆ setMPITuningMaxDifferenceForBucket()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setMPITuningMaxDifferenceForBucket ( double MPITuningMaxDifferenceForBucket )

inline

Setter for the maximal Difference for the bucket distribution.

Parameters

MPITuningMaxDifferenceForBucket

◆ setMPITuningWeightForMaxDensity()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setMPITuningWeightForMaxDensity ( double MPITuningWeightForMaxDensity )

inline

Setter for the maxDensity-Weight in calculation for bucket distribution.

Parameters

MPITuningWeightForMaxDensity

◆ setNumSamples()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setNumSamples ( unsigned int numSamples )

inline

Set number of samples taken per configuration during the tuning.

Parameters

numSamples

◆ setOutputSuffix()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setOutputSuffix ( const std::string & suffix )

inline

Suffix for all output files produced by this instance of AutoPas, e.g.

from csv loggers. This is useful when multiple instances of AutoPas exist, especially in an MPI context.

Parameters

suffix

◆ setRelativeBlacklistRange()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setRelativeBlacklistRange ( double relativeBlacklistRange )

inline

Set the range of the configurations that are not going to be blacklisted.

Parameters

relativeBlacklistRange

◆ setRelativeOptimumRange()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setRelativeOptimumRange ( double relativeOptimumRange )

inline

Set the range for the optimum in which has to be to be tested.

Parameters

relativeOptimumRange

◆ setRuleFileName()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setRuleFileName ( const std::string & ruleFileName )

inline

Set rule file name for the RuleBasedTuning.

Parameters

ruleFileName The name of the rule file to use during rule based tuning.

◆ setSelectorStrategy()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setSelectorStrategy ( SelectorStrategyOption selectorStrategy )

inline

Set the strategy of how to select a performance value for a piece of evidence from multiple time measurements (=samples).

For possible selector strategy choices see options::SelectorStrategyOption::Value.

Parameters

selectorStrategy

◆ setSortingThreshold()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setSortingThreshold ( size_t sortingThreshold )

inline

Set the sorting-threshold for traversals that use the CellFunctor If the sum of the number of particles in two cells is greater or equal to that value, the CellFunctor creates a sorted view of the particles to avoid unnecessary distance checks.

Parameters

sortingThreshold Sum of the number of particles in two cells from which sorting should be enabled.

◆ setTuningInterval()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setTuningInterval ( unsigned int tuningInterval )

inline

Set tuning interval.

Parameters

tuningInterval

◆ setTuningMetricOption()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setTuningMetricOption ( TuningMetricOption tuningMetricOption )

inline

Setter for the tuning metric option.

For possible tuning metric choices see options::TuningMetricOption::Value.

Parameters

tuningMetricOption

◆ setTuningStrategyOption()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setTuningStrategyOption ( const std::vector< TuningStrategyOption > & tuningStrategyOptions )

inline

Setter for the tuning strategy option.

For possible tuning strategy choices see options::TuningStrategyOption::Value.

Parameters

tuningStrategyOptions

◆ setUseLOESSSmoothening()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setUseLOESSSmoothening ( bool useLOESSSmoothening )

inline

Set flag for whether a LOESS-based smoothening is used.

Parameters

useLOESSSmoothening

◆ setUseTuningLogger()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setUseTuningLogger ( bool useTuningLogger )

inline

Set if the tuning information should be logged to a file.

It can then be replayed to test other tuning strategies.

Parameters

useTuningLogger

◆ setVerletClusterSize()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setVerletClusterSize ( unsigned int verletClusterSize )

inline

Set Verlet cluster size.

Parameters

verletClusterSize

◆ setVerletRebuildFrequency()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setVerletRebuildFrequency ( unsigned int verletRebuildFrequency )

inline

Set Verlet rebuild frequency.

Parameters

verletRebuildFrequency

◆ setVerletSkin()

template<class Particle_T >

void autopas::AutoPas< Particle_T >::setVerletSkin ( double verletSkin )

inline

Set length added to the cutoff for the Verlet lists' skin per timestep.

Parameters

verletSkin

◆ updateContainer()

template<class Particle_T >

std::vector< Particle_T > autopas::AutoPas< Particle_T >::updateContainer

Updates the container.

On an update, halo particles are deleted and particles that do no longer belong into the container will be removed and returned.

Returns: A vector of invalid particles that do no longer belong in the current container.

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

autopas/AutoPasDecl.h
autopas/AutoPasImpl.h

Public Types

Public Member Functions

Detailed Description

Member Typedef Documentation

◆ ConstIteratorT

◆ IteratorT

◆ RegionConstIteratorT

◆ RegionIteratorT

Constructor & Destructor Documentation

◆ AutoPas()

Member Function Documentation

◆ addHaloParticle()

◆ addHaloParticles()

◆ addHaloParticlesIf()

◆ addParticle()

◆ addParticles()

◆ addParticlesIf()

◆ begin() [1/2]

◆ begin() [2/2]

◆ cbegin()

◆ computeInteractions()

◆ deleteAllParticles()

◆ deleteParticle() [1/3]

◆ deleteParticle() [2/3]

◆ deleteParticle() [3/3]

◆ end()

◆ finalize()

◆ forEach() [1/2]

◆ forEach() [2/2]

◆ forEachInRegion() [1/2]

◆ forEachInRegion() [2/2]

◆ forEachInRegionParallel() [1/2]

◆ forEachInRegionParallel() [2/2]

◆ forEachParallel() [1/2]

◆ forEachParallel() [2/2]

◆ getAcquisitionFunction()

◆ getAllowedCellSizeFactors()

◆ getAllowedContainers()

◆ getAllowedDataLayouts()

◆ getAllowedLoadEstimators()

◆ getAllowedNewton3Options()

◆ getAllowedTraversals()

◆ getBoxMax()

◆ getBoxMin()

◆ getContainerType()

◆ getCurrentConfigs()

◆ getCutoff()

◆ getEnergySensorOption()

◆ getEvidenceFirstPrediction()

◆ getExtrapolationMethodOption()

◆ getMaxEvidence()

◆ getMaxTuningPhasesWithoutTest()

◆ getMeanRebuildFrequency()

◆ getNumberOfParticles()

◆ getNumSamples()

◆ getRegionIterator() [1/2]

◆ getRegionIterator() [2/2]

◆ getRelativeBlacklistRange()

◆ getRelativeOptimumRange()

◆ getRuleFileName()

◆ getSelectorStrategy()

◆ getSortingThreshold()

◆ getTuningInterval()

◆ getTuningMetricOption()

◆ getTuningStrategyOptions()

◆ getUseLOESSSmoothening()

◆ getVerletClusterSize()

◆ getVerletRebuildFrequency()

◆ getVerletSkin()

◆ init()

◆ operator=()

◆ reduce() [1/2]

◆ reduce() [2/2]

◆ reduceInRegion() [1/2]

◆ reduceInRegion() [2/2]

◆ reduceInRegionParallel() [1/2]

◆ reduceInRegionParallel() [2/2]

◆ reduceParallel() [1/2]

◆ reduceParallel() [2/2]

◆ reserve() [1/2]