ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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Public Member Functions | Public Attributes | List of all members
ForcesKernel Struct Reference

#include <forces_cabana.hpp>

+ Collaboration diagram for ForcesKernel:

Public Member Functions

 ForcesKernel (BondedInteractionsMap const &bonded_ias_, InteractionsNonBonded const &nonbonded_ias_, Coulomb::ShortRangeForceKernel::kernel_type const *coulomb_kernel_, Dipoles::ShortRangeForceKernel::kernel_type const *dipoles_kernel_, Coulomb::ShortRangeForceCorrectionsKernel::kernel_type const *elc_kernel_, Coulomb::ShortRangeEnergyKernel::kernel_type const *coulomb_u_kernel_, Coulomb::Solver const &coulomb_, Thermostat::Thermostat const &thermostat_, BoxGeometry const &box_geo_, std::vector< Particle * > const &unique_particles_, CellStructure::ForceType const &local_force_, CellStructure::ForceType const &local_torque_, Utils::Vector3d *const global_virial_, CellStructure::VirialType const &local_virial_, CellStructure::AoSoA_pack const &aosoa_, double system_max_cutoff_)
 
ESPRESSO_ATTR_ALWAYS_INLINE KOKKOS_INLINE_FUNCTION bool gay_berne_active (double dist, IA_parameters const &ia_params) const
 
ESPRESSO_ATTR_ALWAYS_INLINE KOKKOS_INLINE_FUNCTION bool npt_active () const
 
ESPRESSO_ATTR_ALWAYS_INLINE KOKKOS_INLINE_FUNCTION bool thole_active (IA_parameters const &ia_params) const
 
ESPRESSO_ATTR_ALWAYS_INLINE KOKKOS_INLINE_FUNCTION bool dipoles_active () const
 
ESPRESSO_ATTR_ALWAYS_INLINE KOKKOS_INLINE_FUNCTION void operator() (std::size_t i, std::size_t j) const
 

Public Attributes

BondedInteractionsMap const & bonded_ias
 
InteractionsNonBonded const & nonbonded_ias
 
Coulomb::ShortRangeForceKernel::kernel_type const *const coulomb_kernel
 
Dipoles::ShortRangeForceKernel::kernel_type const *const dipoles_kernel
 
Coulomb::ShortRangeForceCorrectionsKernel::kernel_type const * elc_kernel
 
Coulomb::ShortRangeEnergyKernel::kernel_type const *const coulomb_u_kernel
 
Thermostat::Thermostat const & thermostat
 
BoxGeometry const & box_geo
 
std::vector< Particle * > const & unique_particles
 
CellStructure::ForceType const & local_force
 
CellStructure::ForceType const & local_torque
 
Utils::Vector3d *const global_virial
 
CellStructure::VirialType const & local_virial
 
CellStructure::AoSoA_pack const & aosoa
 
CoulombP3M const * p3m
 
double system_max_cutoff
 

Detailed Description

Definition at line 47 of file forces_cabana.hpp.

Constructor & Destructor Documentation

◆ ForcesKernel()

ForcesKernel::ForcesKernel ( BondedInteractionsMap const &  bonded_ias_,
InteractionsNonBonded const &  nonbonded_ias_,
Coulomb::ShortRangeForceKernel::kernel_type const *  coulomb_kernel_,
Dipoles::ShortRangeForceKernel::kernel_type const *  dipoles_kernel_,
Coulomb::ShortRangeForceCorrectionsKernel::kernel_type const *  elc_kernel_,
Coulomb::ShortRangeEnergyKernel::kernel_type const *  coulomb_u_kernel_,
Coulomb::Solver const &  coulomb_,
Thermostat::Thermostat const &  thermostat_,
BoxGeometry const &  box_geo_,
std::vector< Particle * > const &  unique_particles_,
CellStructure::ForceType const &  local_force_,
CellStructure::ForceType const &  local_torque_,
Utils::Vector3d *const  global_virial_,
CellStructure::VirialType const &  local_virial_,
CellStructure::AoSoA_pack const &  aosoa_,
double  system_max_cutoff_ 
)
inline

Definition at line 71 of file forces_cabana.hpp.

References Coulomb::Solver::impl, and p3m.

Member Function Documentation

◆ dipoles_active()

ESPRESSO_ATTR_ALWAYS_INLINE KOKKOS_INLINE_FUNCTION bool ForcesKernel::dipoles_active ( ) const
inline

Definition at line 138 of file forces_cabana.hpp.

References dipoles_kernel.

Referenced by operator()().

◆ gay_berne_active()

ESPRESSO_ATTR_ALWAYS_INLINE KOKKOS_INLINE_FUNCTION bool ForcesKernel::gay_berne_active ( double  dist,
IA_parameters const &  ia_params 
) const
inline

Definition at line 114 of file forces_cabana.hpp.

References GayBerne_Parameters::cut, and IA_parameters::gay_berne.

Referenced by operator()().

◆ npt_active()

ESPRESSO_ATTR_ALWAYS_INLINE KOKKOS_INLINE_FUNCTION bool ForcesKernel::npt_active ( ) const
inline

Definition at line 123 of file forces_cabana.hpp.

References global_virial.

Referenced by operator()().

◆ operator()()

ESPRESSO_ATTR_ALWAYS_INLINE KOKKOS_INLINE_FUNCTION void ForcesKernel::operator() ( std::size_t  i,
std::size_t  j 
) const
inline

Definition at line 144 of file forces_cabana.hpp.

References aosoa, bonded_ias, box_geo, calc_central_radial_force(), calc_opposing_force(), CellStructure::AoSoA_pack::charge, coulomb_kernel, CellStructure::AoSoA_pack::dipm, dipoles_active(), CellStructure::AoSoA_pack::director, do_nonbonded(), Thermostat::Thermostat::dpd, dpd_pair_force(), elc_kernel, gay_berne_active(), gb_pair_force(), InteractionsNonBonded::get_ia_param(), BoxGeometry::get_mi_vector(), CellStructure::AoSoA_pack::get_vector_at(), CellStructure::AoSoA_pack::has_exclusion(), CellStructure::AoSoA_pack::id, local_force, local_torque, local_virial, nonbonded_ias, npt_active(), p3m, CoulombP3M::pair_force(), CellStructure::AoSoA_pack::position, system_max_cutoff, THERMO_DPD, Thermostat::Thermostat::thermo_switch, thermostat, thole_active(), thole_pair_force(), CellStructure::AoSoA_pack::type, unique_particles, and CellStructure::AoSoA_pack::velocity.

◆ thole_active()

ESPRESSO_ATTR_ALWAYS_INLINE KOKKOS_INLINE_FUNCTION bool ForcesKernel::thole_active ( IA_parameters const &  ia_params) const
inline

Definition at line 130 of file forces_cabana.hpp.

References coulomb_kernel, Thole_Parameters::q1q2, Thole_Parameters::scaling_coeff, and IA_parameters::thole.

Referenced by operator()().

Member Data Documentation

◆ aosoa

CellStructure::AoSoA_pack const& ForcesKernel::aosoa

Definition at line 65 of file forces_cabana.hpp.

Referenced by operator()().

◆ bonded_ias

BondedInteractionsMap const& ForcesKernel::bonded_ias

Definition at line 48 of file forces_cabana.hpp.

Referenced by operator()().

◆ box_geo

BoxGeometry const& ForcesKernel::box_geo

Definition at line 55 of file forces_cabana.hpp.

Referenced by operator()().

◆ coulomb_kernel

Coulomb::ShortRangeForceKernel::kernel_type const* const ForcesKernel::coulomb_kernel

Definition at line 50 of file forces_cabana.hpp.

Referenced by operator()(), and thole_active().

◆ coulomb_u_kernel

Coulomb::ShortRangeEnergyKernel::kernel_type const* const ForcesKernel::coulomb_u_kernel

Definition at line 53 of file forces_cabana.hpp.

◆ dipoles_kernel

Dipoles::ShortRangeForceKernel::kernel_type const* const ForcesKernel::dipoles_kernel

Definition at line 51 of file forces_cabana.hpp.

Referenced by dipoles_active().

◆ elc_kernel

Coulomb::ShortRangeForceCorrectionsKernel::kernel_type const* ForcesKernel::elc_kernel

Definition at line 52 of file forces_cabana.hpp.

Referenced by operator()().

◆ global_virial

Utils::Vector3d* const ForcesKernel::global_virial

Definition at line 62 of file forces_cabana.hpp.

Referenced by npt_active().

◆ local_force

CellStructure::ForceType const& ForcesKernel::local_force

Definition at line 57 of file forces_cabana.hpp.

Referenced by operator()().

◆ local_torque

CellStructure::ForceType const& ForcesKernel::local_torque

Definition at line 59 of file forces_cabana.hpp.

Referenced by operator()().

◆ local_virial

CellStructure::VirialType const& ForcesKernel::local_virial

Definition at line 63 of file forces_cabana.hpp.

Referenced by operator()().

◆ nonbonded_ias

InteractionsNonBonded const& ForcesKernel::nonbonded_ias

Definition at line 49 of file forces_cabana.hpp.

Referenced by operator()().

◆ p3m

CoulombP3M const* ForcesKernel::p3m

Definition at line 67 of file forces_cabana.hpp.

Referenced by ForcesKernel(), and operator()().

◆ system_max_cutoff

double ForcesKernel::system_max_cutoff

Definition at line 69 of file forces_cabana.hpp.

Referenced by operator()().

◆ thermostat

Thermostat::Thermostat const& ForcesKernel::thermostat

Definition at line 54 of file forces_cabana.hpp.

Referenced by operator()().

◆ unique_particles

std::vector<Particle *> const& ForcesKernel::unique_particles

Definition at line 56 of file forces_cabana.hpp.

Referenced by operator()().

The documentation for this struct was generated from the following file: