ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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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
 
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.
 
- 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< Systemm_system
 

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
iFirst type, must exist
jSecond 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

◆ 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 119 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 127 of file nonbonded_interaction_data.cpp.

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

◆ recalc_maximal_cutoffs()

void InteractionsNonBonded::recalc_maximal_cutoffs ( )

Recalculate cutoff of each interaction struct.

Definition at line 113 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().


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