InteractionsNonBonded Class Reference

#include <nonbonded_interaction_data.hpp>

Inheritance diagram for InteractionsNonBonded:

Collaboration diagram for InteractionsNonBonded:

Public Member Functions
	InteractionsNonBonded ()
void	make_particle_type_exist (int type)
	Make sure the interaction parameter list is large enough to cover interactions for this particle type.
auto	get_ia_param_key (int i, int j) const
auto &	get_ia_param (int i, int j)
	Get interaction parameters between particle types i and j.
auto const &	get_ia_param (int i, int j) const
auto	get_ia_param_ref_counted (int i, int j) const
void	set_ia_param (int i, int j, std::shared_ptr< IA_parameters > const &ia)
auto	get_max_seen_particle_type () const
auto	combined_active_pair_mask () const
	Bitfield of currently active pair potentials.
bool	pair_potential_active (PairPotential potential) const
	Whether potential is active for any type pair.
auto	any_thole_configured () const
	Whether any type pair has Thole damping configured.
void	recalc_maximal_cutoffs ()
	Recalculate cutoff of each interaction struct.
double	maximal_cutoff () const
	Get maximal cutoff.
void	on_non_bonded_ia_change () const
	Notify system that non-bonded interactions changed.
void	dpd_init (double kT, double time_step)
Public Member Functions inherited from System::Leaf< InteractionsNonBonded >
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< InteractionsNonBonded >
auto &	get_system ()
auto &	get_system () const
Protected Attributes inherited from System::Leaf< InteractionsNonBonded >
std::weak_ptr< System >	m_system

Detailed Description

Definition at line 395 of file nonbonded_interaction_data.hpp.

Constructor & Destructor Documentation

InteractionsNonBonded()

InteractionsNonBonded::InteractionsNonBonded ( )

inline

Definition at line 429 of file nonbonded_interaction_data.hpp.

References make_particle_type_exist().

Member Function Documentation

any_thole_configured()

auto InteractionsNonBonded::any_thole_configured ( ) const

inline

Whether any type pair has Thole damping configured.

Definition at line 496 of file nonbonded_interaction_data.hpp.

Referenced by recalc_maximal_cutoffs().

combined_active_pair_mask()

auto InteractionsNonBonded::combined_active_pair_mask ( ) const

inline

Bitfield of currently active pair potentials.

Definition at line 487 of file nonbonded_interaction_data.hpp.

dpd_init()

void InteractionsNonBonded::dpd_init	(	double	kT,
		double	time_step
	)

Definition at line 61 of file dpd.cpp.

References get_ia_param(), and get_max_seen_particle_type().

get_ia_param() [1/2]

auto & InteractionsNonBonded::get_ia_param ( int  i, int  j  )

inline

Get interaction parameters between particle types i and j.

This is symmetric, e.g. it holds that get_ia_param(i, j) and get_ia_param(j, i) point to the same data.

Parameters

i	First type, must exist
j	Second type, must exist

Returns

Reference to interaction parameters for the type pair.

Definition at line 468 of file nonbonded_interaction_data.hpp.

References get_ia_param_key().

Referenced by dpd_init(), SpecializedForcesKernel< HasCoulomb >::operator()(), EnergyKernel::operator()(), ForcesKernel::operator()(), and PressureKernel::operator()().

get_ia_param() [2/2]

auto const & InteractionsNonBonded::get_ia_param ( int  i, int  j  ) const

inline

Definition at line 472 of file nonbonded_interaction_data.hpp.

References get_ia_param_key().

get_ia_param_key()

auto InteractionsNonBonded::get_ia_param_key ( int  i, int  j  ) const

inline

Definition at line 448 of file nonbonded_interaction_data.hpp.

References Utils::lower_triangular().

Referenced by get_ia_param(), get_ia_param(), get_ia_param_ref_counted(), and set_ia_param().

get_ia_param_ref_counted()

auto InteractionsNonBonded::get_ia_param_ref_counted ( int  i, int  j  ) const

inline

Definition at line 476 of file nonbonded_interaction_data.hpp.

References get_ia_param_key().

get_max_seen_particle_type()

auto InteractionsNonBonded::get_max_seen_particle_type ( ) const

inline

Definition at line 484 of file nonbonded_interaction_data.hpp.

Referenced by dpd_init().

make_particle_type_exist()

void InteractionsNonBonded::make_particle_type_exist ( int  type )

inline

Make sure the interaction parameter list is large enough to cover interactions for this particle type.

New interactions are initialized with values such that no physical interaction occurs.

Definition at line 440 of file nonbonded_interaction_data.hpp.

Referenced by InteractionsNonBonded().

maximal_cutoff()

double InteractionsNonBonded::maximal_cutoff

(

)

const

Get maximal cutoff.

Definition at line 166 of file nonbonded_interaction_data.cpp.

References inactive_cutoff.

on_non_bonded_ia_change()

void InteractionsNonBonded::on_non_bonded_ia_change

(

)

const

Notify system that non-bonded interactions changed.

Definition at line 174 of file nonbonded_interaction_data.cpp.

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

pair_potential_active()

bool InteractionsNonBonded::pair_potential_active ( PairPotential  potential ) const

inline

Whether potential is active for any type pair.

Definition at line 490 of file nonbonded_interaction_data.hpp.

References pair_potential_bit(), and potential.

recalc_maximal_cutoffs()

void InteractionsNonBonded::recalc_maximal_cutoffs

(

)

Recalculate cutoff of each interaction struct.

Definition at line 144 of file nonbonded_interaction_data.cpp.

References any_thole_configured(), System::Leaf< InteractionsNonBonded >::get_system(), and recalc_maximal_cutoff().

set_ia_param()

void InteractionsNonBonded::set_ia_param ( int  i, int  j, std::shared_ptr< IA_parameters > const &  ia  )

inline

Definition at line 480 of file nonbonded_interaction_data.hpp.

References get_ia_param_key().

---

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

• nonbonded_interaction_data.hpp
• dpd.cpp
• nonbonded_interaction_data.cpp