Minimal definition of a basic particle. More...

#include <ParticleBase.h>

Inheritance diagram for autopas::ParticleBase< floatType, idType >:

[legend]

Public Types
enum	AttributeNames : int { ptr , id , posX , posY , posZ , forceX , forceY , forceZ , ownershipState }
	Enums used as ids for accessing and creating a dynamically sized SoA.

using	ParticleSoAFloatPrecision = floatType
	Floating Point Type used for this particle.

using	ParticleIdType = idType
	Id Type used for this particle.

using	SoAArraysType = typename autopas::utils::SoAType< ParticleBase< floatType, idType > *, idType, floatType, floatType, floatType, floatType, floatType, floatType, OwnershipState >::Type
	The type for the soa storage.

Public Member Functions
	ParticleBase (const std::array< double, 3 > &r, const std::array< double, 3 > &v, idType id, OwnershipState ownershipState=OwnershipState::owned)
	Constructor of the Particle class.

virtual	~ParticleBase ()=default
	Destructor of ParticleBase class.

bool	operator== (const ParticleBase &rhs) const
	Equality operator for ParticleBase class.

bool	operator!= (const ParticleBase &rhs) const
	Not-Equals operator for ParticleBase class.

const std::array< double, 3 > &	getF () const
	get the force acting on the particle

void	setF (const std::array< double, 3 > &f)
	Set the force acting on the particle.

void	addF (const std::array< double, 3 > &f)
	Add a partial force to the force acting on the particle.

void	subF (const std::array< double, 3 > &f)
	Substract a partial force from the force acting on the particle.

idType	getID () const
	Get the id of the particle.

void	setID (idType id)
	Set the id of the particle.

const std::array< double, 3 > &	getR () const
	Get the position of the particle.

void	setR (const std::array< double, 3 > &r)
	Set the position of the particle.

bool	setRDistanceCheck (const std::array< double, 3 > &r, double maxDistSquared)
	Add a distance vector to the position of the particle and check if the distance between the old and new position is less than a given max distance.

void	addR (const std::array< double, 3 > &r)
	Add a distance vector to the position of the particle.

bool	addRDistanceCheck (const std::array< double, 3 > &r, double maxDistSquared)
	Add a distance vector to the position of the particle and check if the distance between the old and new position is less than a given max distance.

const std::array< double, 3 > &	getV () const
	Get the velocity of the particle.

void	setV (const std::array< double, 3 > &v)
	Set the velocity of the particle.

void	addV (const std::array< double, 3 > &v)
	Add a vector to the current velocity of the particle.

virtual std::string	toString () const
	Creates a string containing all data of the particle.

bool	isOwned () const
	Defines whether the particle is owned by the current AutoPas object (aka (MPI-)process)

bool	isHalo () const
	Defines whether the particle is a halo particle, i.e., not owned by the current AutoPas object (aka (MPI-)process)

bool	isDummy () const
	Returns whether the particle is a dummy particle.

OwnershipState	getOwnershipState () const
	Returns the particle's ownership state.

void	setOwnershipState (OwnershipState ownershipState)
	Set the OwnershipState to the given value.

template<AttributeNames attribute, std::enable_if_t< attribute==AttributeNames::ptr, bool > = true>
constexpr std::tuple_element< attribute, SoAArraysType >::type::value_type	get ()
	Non-const getter for the pointer of this object.

template<AttributeNames attribute, std::enable_if_t< attribute !=AttributeNames::ptr, bool > = true>
constexpr std::tuple_element< attribute, SoAArraysType >::type::value_type	get () const
	Getter, which allows access to an attribute using the corresponding attribute name (defined in AttributeNames).

template<AttributeNames attribute>
constexpr void	set (typename std::tuple_element< attribute, SoAArraysType >::type::value_type value)
	Setter, which allows set an attribute using the corresponding attribute name (defined in AttributeNames).

Protected Attributes
std::array< floatType, 3 >	_r
	Particle position as 3D coordinates.

std::array< floatType, 3 >	_v
	Particle velocity as 3D vector.

std::array< floatType, 3 >	_f
	Force the particle experiences as 3D vector.

idType	_id
	Particle id.

OwnershipState	_ownershipState
	Defines the state of the ownership of the particle.

Friends
template<typename T , typename P >
std::ostream &	operator<< (std::ostream &os, const autopas::ParticleBase< T, P > &D)
	Stream operator for instances of ParticleBase class.

template<class T >
void	internal::markParticleAsDeleted (T &)
	Function to access hidden particle.markAsDeleted() to mark it as internal.

Detailed Description

template<typename floatType, typename idType>
class autopas::ParticleBase< floatType, idType >

Minimal definition of a basic particle.

If a different Particle class should be used with AutoPas this class must be used as a base to build your own Particle class.

Template Parameters

floatType	Floating point type to be used for the SoAs.
idType	Integer type to be used for IDs.

Member Typedef Documentation

◆ SoAArraysType

template<typename floatType , typename idType >

using autopas::ParticleBase< floatType, idType >::SoAArraysType = typename autopas::utils::SoAType<ParticleBase<floatType, idType> *, idType , floatType , floatType , floatType , floatType , floatType , floatType , OwnershipState >::Type

The type for the soa storage.

owned is currently used as a floatType to ease calculations within the functors.

Constructor & Destructor Documentation

◆ ParticleBase()

template<typename floatType , typename idType >

autopas::ParticleBase< floatType, idType >::ParticleBase	(	const std::array< double, 3 > &	r,
		const std::array< double, 3 > &	v,
		idType	id,
		OwnershipState	ownershipState = `OwnershipState::owned`
	)

inline

Constructor of the Particle class.

Parameters

r	Position of the particle.
v	Velocity of the particle.
id	Id of the particle.
ownershipState	OwnershipState of the particle (can be either owned, halo, or dummy)

Member Function Documentation

◆ addF()

template<typename floatType , typename idType >

void autopas::ParticleBase< floatType, idType >::addF ( const std::array< double, 3 > & f )

inline

Add a partial force to the force acting on the particle.

Parameters

f	partial force to be added

◆ addR()

template<typename floatType , typename idType >

void autopas::ParticleBase< floatType, idType >::addR ( const std::array< double, 3 > & r )

inline

Add a distance vector to the position of the particle.

Parameters

r	vector to be added

◆ addRDistanceCheck()

template<typename floatType , typename idType >

bool autopas::ParticleBase< floatType, idType >::addRDistanceCheck	(	const std::array< double, 3 > &	r,
		double	maxDistSquared
	)

inline

Add a distance vector to the position of the particle and check if the distance between the old and new position is less than a given max distance.

This max distance usually should be the skin per timestep divided by two.

Note: uses setRDistanceCheck()

Parameters

r	vector to be added
maxDistSquared	The maximum expected movement distance squared.

Returns: true if dot(r - _r) < skinPerTimestepHalvedSquared

◆ addV()

template<typename floatType , typename idType >

void autopas::ParticleBase< floatType, idType >::addV ( const std::array< double, 3 > & v )

inline

Add a vector to the current velocity of the particle.

Parameters

v	vector to be added

◆ get() [1/2]

template<typename floatType , typename idType >

template<AttributeNames attribute, std::enable_if_t< attribute==AttributeNames::ptr, bool > = true>

constexpr std::tuple_element< attribute, SoAArraysType >::type::value_type autopas::ParticleBase< floatType, idType >::get ( )

inlineconstexpr

Non-const getter for the pointer of this object.

Template Parameters

attribute Attribute name.

Returns: this.

◆ get() [2/2]

template<typename floatType , typename idType >

template<AttributeNames attribute, std::enable_if_t< attribute !=AttributeNames::ptr, bool > = true>

constexpr std::tuple_element< attribute, SoAArraysType >::type::value_type autopas::ParticleBase< floatType, idType >::get ( ) const

inlineconstexpr

Getter, which allows access to an attribute using the corresponding attribute name (defined in AttributeNames).

Template Parameters

attribute Attribute name.

Returns: Value of the requested attribute.

Note: The value of owned is return as floating point number (true = 1.0, false = 0.0).

◆ getF()

template<typename floatType , typename idType >

const std::array< double, 3 > & autopas::ParticleBase< floatType, idType >::getF ( ) const

inline

get the force acting on the particle

Returns: force

◆ getID()

template<typename floatType , typename idType >

idType autopas::ParticleBase< floatType, idType >::getID ( ) const

inline

Get the id of the particle.

Returns: id

◆ getOwnershipState()

template<typename floatType , typename idType >

OwnershipState autopas::ParticleBase< floatType, idType >::getOwnershipState ( ) const

inline

Returns the particle's ownership state.

Returns: the current OwnershipState

◆ getR()

template<typename floatType , typename idType >

const std::array< double, 3 > & autopas::ParticleBase< floatType, idType >::getR ( ) const

inline

Get the position of the particle.

Returns: current position

◆ getV()

template<typename floatType , typename idType >

const std::array< double, 3 > & autopas::ParticleBase< floatType, idType >::getV ( ) const

inline

Get the velocity of the particle.

Returns: current velocity

◆ isDummy()

template<typename floatType , typename idType >

bool autopas::ParticleBase< floatType, idType >::isDummy ( ) const

inline

Returns whether the particle is a dummy particle.

Returns: true if the particle is a dummy.

◆ isHalo()

template<typename floatType , typename idType >

bool autopas::ParticleBase< floatType, idType >::isHalo ( ) const

inline

Defines whether the particle is a halo particle, i.e., not owned by the current AutoPas object (aka (MPI-)process)

Returns: true if the particle is not owned by the current AutoPas object, false otherwise.

Note: when a

◆ isOwned()

template<typename floatType , typename idType >

bool autopas::ParticleBase< floatType, idType >::isOwned ( ) const

inline

Defines whether the particle is owned by the current AutoPas object (aka (MPI-)process)

Returns: true if the particle is owned by the current AutoPas object, false otherwise

◆ operator!=()

template<typename floatType , typename idType >

bool autopas::ParticleBase< floatType, idType >::operator!= ( const ParticleBase< floatType, idType > & rhs ) const

inline

Not-Equals operator for ParticleBase class.

Parameters

rhs

Returns

◆ operator==()

template<typename floatType , typename idType >

bool autopas::ParticleBase< floatType, idType >::operator== ( const ParticleBase< floatType, idType > & rhs ) const

inline

Equality operator for ParticleBase class.

Parameters

rhs

Returns

◆ set()

template<typename floatType , typename idType >

template<AttributeNames attribute>

constexpr void autopas::ParticleBase< floatType, idType >::set ( typename std::tuple_element< attribute, SoAArraysType >::type::value_type value )

inlineconstexpr

Setter, which allows set an attribute using the corresponding attribute name (defined in AttributeNames).

Template Parameters

attribute Attribute name.

Parameters

value New value of the requested attribute.

Note: The value of owned is extracted from a floating point number (true = 1.0, false = 0.0).

◆ setF()

template<typename floatType , typename idType >

void autopas::ParticleBase< floatType, idType >::setF ( const std::array< double, 3 > & f )

inline

Set the force acting on the particle.

Parameters

f force

◆ setID()

template<typename floatType , typename idType >

void autopas::ParticleBase< floatType, idType >::setID ( idType id )

inline

Set the id of the particle.

Parameters

id id

◆ setOwnershipState()

template<typename floatType , typename idType >

void autopas::ParticleBase< floatType, idType >::setOwnershipState ( OwnershipState ownershipState )

inline

Set the OwnershipState to the given value.

Parameters

ownershipState

◆ setR()

template<typename floatType , typename idType >

void autopas::ParticleBase< floatType, idType >::setR ( const std::array< double, 3 > & r )

inline

Set the position of the particle.

Parameters

r	new position

◆ setRDistanceCheck()

template<typename floatType , typename idType >

bool autopas::ParticleBase< floatType, idType >::setRDistanceCheck	(	const std::array< double, 3 > &	r,
		double	maxDistSquared
	)

inline

Add a distance vector to the position of the particle and check if the distance between the old and new position is less than a given max distance.

This max distance usually should be the skin per timestep divided by two.

Parameters

r	vector to be added
maxDistSquared	The maximum expected movement distance squared.

Returns: true if dot(r - _r) < skinPerTimestepHalvedSquared

◆ setV()

template<typename floatType , typename idType >

void autopas::ParticleBase< floatType, idType >::setV ( const std::array< double, 3 > & v )

inline

Set the velocity of the particle.

Parameters

v	new velocity

◆ subF()

template<typename floatType , typename idType >

void autopas::ParticleBase< floatType, idType >::subF ( const std::array< double, 3 > & f )

inline

Substract a partial force from the force acting on the particle.

Parameters

f	partial force to be substracted

◆ toString()

template<typename floatType , typename idType >

virtual std::string autopas::ParticleBase< floatType, idType >::toString ( ) const

inlinevirtual

Creates a string containing all data of the particle.

Returns: String representation.

Reimplemented in mdLib::MoleculeLJ, and mdLib::MultisiteMoleculeLJ.

Friends And Related Symbol Documentation

◆ internal::markParticleAsDeleted

template<typename floatType , typename idType >

template<class T >

void internal::markParticleAsDeleted ( T & )

friend

Function to access hidden particle.markAsDeleted() to mark it as internal.

Template Parameters

ParticleIterator

◆ operator<<

template<typename floatType , typename idType >

template<typename T , typename P >

std::ostream & operator<<	(	std::ostream &	os,
		const autopas::ParticleBase< T, P > &	D
	)

friend

Stream operator for instances of ParticleBase class.

Returns: String representation.

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

autopas/particles/ParticleBase.h

Public Types

Public Member Functions

Protected Attributes

Friends

Detailed Description

Member Typedef Documentation

◆ SoAArraysType

Constructor & Destructor Documentation

◆ ParticleBase()

Member Function Documentation

◆ addF()

◆ addR()

◆ addRDistanceCheck()

◆ addV()

◆ get() [1/2]

◆ get() [2/2]

◆ getF()

◆ getID()

◆ getOwnershipState()

◆ getR()

◆ getV()

◆ isDummy()

◆ isHalo()

◆ isOwned()

◆ operator!=()

◆ operator==()

◆ set()

◆ setF()

◆ setID()

◆ setOwnershipState()

◆ setR()

◆ setRDistanceCheck()

◆ setV()

◆ subF()

◆ toString()

Friends And Related Symbol Documentation

◆ internal::markParticleAsDeleted

◆ operator<<