AtomDecomposition Class Reference

Atom decomposition cell system. More...

#include <AtomDecomposition.hpp>

Inheritance diagram for AtomDecomposition:

Collaboration diagram for AtomDecomposition:

Public Member Functions
	AtomDecomposition (BoxGeometry const &m_box)
	AtomDecomposition (boost::mpi::communicator comm, BoxGeometry const &box_geo)
void	resort (bool global_flag, std::vector< ParticleChange > &diff) override
GhostCommunicator const &	exchange_ghosts_comm () const override
GhostCommunicator const &	collect_ghost_force_comm () const override
std::span< Cell *const >	local_cells () const override
std::span< Cell *const >	ghost_cells () const override
auto const &	get_local_cells () const
auto const &	get_ghost_cells () const
Cell *	particle_to_cell (Particle const &p) override
	Determine which cell a particle id belongs to.
Cell const *	particle_to_cell (Particle const &p) const override
Utils::Vector3d	max_cutoff () const override
Utils::Vector3d	max_range () const override
std::optional< BoxGeometry >	minimum_image_distance () const override
BoxGeometry const &	box () const override
Public Member Functions inherited from ParticleDecomposition
virtual	~ParticleDecomposition ()=default

Detailed Description

Atom decomposition cell system.

This implements a distributed particle storage by just evenly distributing the particles over all part-taking nodes. Pairs are found by just considering all pairs independent of logical or physical location, it has therefore quadratic time complexity in the number of particles.

For a more detailed discussion please see [36].

Definition at line 53 of file AtomDecomposition.hpp.

Constructor & Destructor Documentation

AtomDecomposition() [1/2]

AtomDecomposition::AtomDecomposition

(

BoxGeometry const &

m_box

)

Definition at line 147 of file AtomDecomposition.cpp.

AtomDecomposition() [2/2]

AtomDecomposition::AtomDecomposition	(	boost::mpi::communicator	comm,
		BoxGeometry const &	box_geo
	)

Definition at line 150 of file AtomDecomposition.cpp.

Member Function Documentation

box()

BoxGeometry const & AtomDecomposition::box ( ) const

inlineoverridevirtual

Implements ParticleDecomposition.

Definition at line 109 of file AtomDecomposition.hpp.

collect_ghost_force_comm()

GhostCommunicator const & AtomDecomposition::collect_ghost_force_comm ( ) const

inlineoverridevirtual

Implements ParticleDecomposition.

Definition at line 74 of file AtomDecomposition.hpp.

Referenced by HybridDecomposition::HybridDecomposition().

exchange_ghosts_comm()

GhostCommunicator const & AtomDecomposition::exchange_ghosts_comm ( ) const

inlineoverridevirtual

Implements ParticleDecomposition.

Definition at line 71 of file AtomDecomposition.hpp.

Referenced by HybridDecomposition::HybridDecomposition().

get_ghost_cells()

auto const & AtomDecomposition::get_ghost_cells ( ) const

inline

Definition at line 83 of file AtomDecomposition.hpp.

Referenced by HybridDecomposition::HybridDecomposition().

get_local_cells()

auto const & AtomDecomposition::get_local_cells ( ) const

inline

Definition at line 82 of file AtomDecomposition.hpp.

Referenced by HybridDecomposition::count_particles_in_n_square(), HybridDecomposition::HybridDecomposition(), and HybridDecomposition::resort().

ghost_cells()

std::span< Cell *const > AtomDecomposition::ghost_cells ( ) const

inlineoverridevirtual

Implements ParticleDecomposition.

Definition at line 79 of file AtomDecomposition.hpp.

local_cells()

std::span< Cell *const > AtomDecomposition::local_cells ( ) const

inlineoverridevirtual

Implements ParticleDecomposition.

Definition at line 78 of file AtomDecomposition.hpp.

Referenced by HybridDecomposition::resort().

max_cutoff()

Utils::Vector3d AtomDecomposition::max_cutoff ( ) const

overridevirtual

Implements ParticleDecomposition.

Definition at line 161 of file AtomDecomposition.cpp.

References Utils::Vector< T, N >::broadcast().

Referenced by HybridDecomposition::max_cutoff(), and max_range().

max_range()

Utils::Vector3d AtomDecomposition::max_range ( ) const

overridevirtual

Implements ParticleDecomposition.

Definition at line 165 of file AtomDecomposition.cpp.

References max_cutoff().

Referenced by HybridDecomposition::max_range().

minimum_image_distance()

std::optional< BoxGeometry > AtomDecomposition::minimum_image_distance ( ) const

inlineoverridevirtual

Implements ParticleDecomposition.

Definition at line 105 of file AtomDecomposition.hpp.

particle_to_cell() [1/2]

Cell const * AtomDecomposition::particle_to_cell ( Particle const &  p ) const

inlineoverridevirtual

Implements ParticleDecomposition.

Definition at line 96 of file AtomDecomposition.hpp.

References Particle::id().

particle_to_cell() [2/2]

Cell * AtomDecomposition::particle_to_cell ( Particle const &  p )

inlineoverridevirtual

Determine which cell a particle id belongs to.

Since there is only one local cell this is trivial.

Parameters

p	Particle to find cell for.

Returns

Pointer to cell or nullptr if not local.

Implements ParticleDecomposition.

Definition at line 93 of file AtomDecomposition.hpp.

References Particle::id().

Referenced by HybridDecomposition::particle_to_cell(), and HybridDecomposition::particle_to_cell().

resort()

void AtomDecomposition::resort ( bool  global_flag, std::vector< ParticleChange > &  diff  )

overridevirtual

Implements ParticleDecomposition.

Definition at line 106 of file AtomDecomposition.cpp.

References BoxGeometry::fold_position(), RemovedParticle::id, and Cell::particles().

Referenced by HybridDecomposition::resort().

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

• AtomDecomposition.hpp
• AtomDecomposition.cpp