InteractionsNonBonded Class Reference

#include <nonbonded_interaction_data.hpp>

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
void	recalc_maximal_cutoffs ()
	Recalculate cutoff of each interaction struct.
double	maximal_cutoff () const
	Get maximal cutoff.

Detailed Description

Definition at line 356 of file nonbonded_interaction_data.hpp.

Constructor & Destructor Documentation

InteractionsNonBonded()

InteractionsNonBonded::InteractionsNonBonded ( )

inline

Definition at line 377 of file nonbonded_interaction_data.hpp.

References make_particle_type_exist().

Member Function Documentation

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 416 of file nonbonded_interaction_data.hpp.

References get_ia_param_key().

get_ia_param() [2/2]

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

inline

Definition at line 420 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 396 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 424 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 432 of file nonbonded_interaction_data.hpp.

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 388 of file nonbonded_interaction_data.hpp.

Referenced by InteractionsNonBonded().

maximal_cutoff()

double InteractionsNonBonded::maximal_cutoff

(

)

const

Get maximal cutoff.

Definition at line 118 of file nonbonded_interaction_data.cpp.

References INACTIVE_CUTOFF.

recalc_maximal_cutoffs()

void InteractionsNonBonded::recalc_maximal_cutoffs

(

)

Recalculate cutoff of each interaction struct.

Definition at line 112 of file nonbonded_interaction_data.cpp.

References 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 428 of file nonbonded_interaction_data.hpp.

References get_ia_param_key().

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

• nonbonded_interaction_data.hpp
• nonbonded_interaction_data.cpp