ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
|
#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. | |
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< System > | m_system |
Definition at line 356 of file nonbonded_interaction_data.hpp.
|
inline |
Definition at line 377 of file nonbonded_interaction_data.hpp.
References make_particle_type_exist().
|
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.
i | First type, must exist |
j | Second type, must exist |
Definition at line 416 of file nonbonded_interaction_data.hpp.
References get_ia_param_key().
|
inline |
Definition at line 420 of file nonbonded_interaction_data.hpp.
References get_ia_param_key().
|
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().
|
inline |
Definition at line 424 of file nonbonded_interaction_data.hpp.
References get_ia_param_key().
|
inline |
Definition at line 432 of file nonbonded_interaction_data.hpp.
|
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().
double InteractionsNonBonded::maximal_cutoff | ( | ) | const |
Get maximal cutoff.
Definition at line 119 of file nonbonded_interaction_data.cpp.
References INACTIVE_CUTOFF.
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().
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().
|
inline |
Definition at line 428 of file nonbonded_interaction_data.hpp.
References get_ia_param_key().