container for bonded interactions. More...

#include <bonded_interaction_data.hpp>

Inheritance diagram for BondedInteractionsMap:

Collaboration diagram for BondedInteractionsMap:

Public Types
using	key_type = container_type::key_type

using	mapped_type = container_type::mapped_type

using	value_type = container_type::value_type

using	iterator = container_type::iterator

using	const_iterator = container_type::const_iterator

Public Member Functions
	BondedInteractionsMap ()=default

virtual	~BondedInteractionsMap ()=default

iterator	begin ()

iterator	end ()

const_iterator	begin () const

const_iterator	end () const

void	insert (key_type const &key, mapped_type const &ptr)

key_type	insert (mapped_type const &ptr)

auto	erase (key_type const &key)

virtual void	activate_bond (mapped_type const &ptr)

virtual void	deactivate_bond (mapped_type const &ptr)

mapped_type	at (key_type const &key) const

bool	contains (key_type const &key) const

bool	empty () const

auto	size () const

auto	get_next_key () const

auto	get_zero_based_type (int bond_id) const

auto	get_n_thermalized_bonds () const

auto	get_n_rigid_bonds () const

std::optional< key_type >	find_bond_id (mapped_type const &target_bond) const

double	maximal_cutoff () const
	Calculate the maximal cutoff of bonded interactions, required to determine the cell size for communication.

template<typename BondType >
bool	pair_bond_exists_on (Particle const &p, Particle const &p_partner) const
	Checks both particles for a specific bond, even on ghost particles.

template<typename BondType >
bool	pair_bond_exists_between (Particle const &p1, Particle const &p2) const
	Checks both particles for a specific bond, even on ghost particles.

void	on_ia_change ()

Public Member Functions inherited from System::Leaf< BondedInteractionsMap >
void	bind_system (std::shared_ptr< System > const &system)

void	detach_system (std::shared_ptr< System > const &system)

Additional Inherited Members
Protected Member Functions inherited from System::Leaf< BondedInteractionsMap >
auto &	get_system ()

auto &	get_system () const

Protected Attributes inherited from System::Leaf< BondedInteractionsMap >
std::weak_ptr< System >	m_system

Detailed Description

container for bonded interactions.

Definition at line 87 of file bonded_interaction_data.hpp.

Member Typedef Documentation

◆ const_iterator

using BondedInteractionsMap::const_iterator = container_type::const_iterator

Definition at line 96 of file bonded_interaction_data.hpp.

◆ iterator

using BondedInteractionsMap::iterator = container_type::iterator

Definition at line 95 of file bonded_interaction_data.hpp.

◆ key_type

using BondedInteractionsMap::key_type = container_type::key_type

Definition at line 92 of file bonded_interaction_data.hpp.

◆ mapped_type

using BondedInteractionsMap::mapped_type = container_type::mapped_type

Definition at line 93 of file bonded_interaction_data.hpp.

◆ value_type

using BondedInteractionsMap::value_type = container_type::value_type

Definition at line 94 of file bonded_interaction_data.hpp.

Constructor & Destructor Documentation

◆ BondedInteractionsMap()

BondedInteractionsMap::BondedInteractionsMap ( )

default

◆ ~BondedInteractionsMap()

virtual BondedInteractionsMap::~BondedInteractionsMap ( )

virtualdefault

Member Function Documentation

◆ activate_bond()

void BondedInteractionsMap::activate_bond ( mapped_type const & ptr )

virtual

Definition at line 74 of file bonded_interaction_data.cpp.

References System::Leaf< BondedInteractionsMap >::get_system().

Referenced by insert(), and insert().

◆ at()

mapped_type BondedInteractionsMap::at ( key_type const & key ) const

inline

Definition at line 132 of file bonded_interaction_data.hpp.

Referenced by add_oif_global_forces(), calc_oif_mesh(), compute_correction_vector(), Mpiio::dump_info(), get_zero_based_type(), and vol_cons_parameters().

◆ begin() [1/2]

iterator BondedInteractionsMap::begin ( )

inline

Definition at line 101 of file bonded_interaction_data.hpp.

Referenced by maximal_cutoff().

◆ begin() [2/2]

const_iterator BondedInteractionsMap::begin ( ) const

inline

Definition at line 103 of file bonded_interaction_data.hpp.

◆ contains()

bool BondedInteractionsMap::contains ( key_type const & key ) const

inline

Definition at line 133 of file bonded_interaction_data.hpp.

Referenced by Mpiio::dump_info(), and get_zero_based_type().

◆ deactivate_bond()

void BondedInteractionsMap::deactivate_bond ( mapped_type const & ptr )

virtual

Definition at line 90 of file bonded_interaction_data.cpp.

Referenced by erase(), and insert().

◆ empty()

bool BondedInteractionsMap::empty ( ) const

inline

Definition at line 134 of file bonded_interaction_data.hpp.

◆ end() [1/2]

iterator BondedInteractionsMap::end ( )

inline

Definition at line 102 of file bonded_interaction_data.hpp.

Referenced by maximal_cutoff().

◆ end() [2/2]

const_iterator BondedInteractionsMap::end ( ) const

inline

Definition at line 104 of file bonded_interaction_data.hpp.

◆ erase()

auto BondedInteractionsMap::erase ( key_type const & key )

inline

Definition at line 122 of file bonded_interaction_data.hpp.

References deactivate_bond(), and on_ia_change().

◆ find_bond_id()

std::optional< key_type > BondedInteractionsMap::find_bond_id ( mapped_type const & target_bond ) const

inline

Definition at line 150 of file bonded_interaction_data.hpp.

◆ get_n_rigid_bonds()

auto BondedInteractionsMap::get_n_rigid_bonds ( ) const

inline

Definition at line 145 of file bonded_interaction_data.hpp.

◆ get_n_thermalized_bonds()

auto BondedInteractionsMap::get_n_thermalized_bonds ( ) const

inline

Definition at line 140 of file bonded_interaction_data.hpp.

◆ get_next_key()

auto BondedInteractionsMap::get_next_key ( ) const

inline

Definition at line 136 of file bonded_interaction_data.hpp.

Referenced by Mpiio::dump_info().

◆ get_zero_based_type()

auto BondedInteractionsMap::get_zero_based_type ( int bond_id ) const

inline

Definition at line 137 of file bonded_interaction_data.hpp.

References at(), and contains().

◆ insert() [1/2]

void BondedInteractionsMap::insert	(	key_type const &	key,
		mapped_type const &	ptr
	)

inline

Definition at line 106 of file bonded_interaction_data.hpp.

References activate_bond(), deactivate_bond(), and on_ia_change().

◆ insert() [2/2]

key_type BondedInteractionsMap::insert ( mapped_type const & ptr )

inline

Definition at line 115 of file bonded_interaction_data.hpp.

References activate_bond(), and on_ia_change().

◆ maximal_cutoff()

double BondedInteractionsMap::maximal_cutoff ( ) const

Calculate the maximal cutoff of bonded interactions, required to determine the cell size for communication.

Bond angle and dihedral potentials do not contain a cutoff intrinsically. The cutoff for these potentials depends on the bond length potentials (it is assumed that particles participating in a bond angle or dihedral potential are bound to each other by some bond length potential). For bond angle potentials nothing has to be done. For dihedral potentials the cutoff is set to twice the maximal cutoff because the particle in which the bond is stored is only bonded to the first two partners, one of which has an additional bond to the third partner.

Definition at line 35 of file bonded_interaction_data.cpp.

References begin(), bonded_inactive_cutoff, and end().