EnergyKernel Struct Reference

#include <energy_cabana.hpp>

Collaboration diagram for EnergyKernel:

Public Member Functions
	EnergyKernel (BondedInteractionsMap const &bonded_ias_, InteractionsNonBonded const &nonbonded_ias_, Coulomb::Solver const &coulomb_, Coulomb::ShortRangeEnergyKernel::kernel_type const *coulomb_u_kernel_, Dipoles::ShortRangeEnergyKernel::kernel_type const *dipoles_u_kernel_, BoxGeometry const &box_geo_, std::vector< Particle * > const &unique_particles_, Kokkos::View< double **, Kokkos::LayoutRight > const &local_energy_, EnergyBinLayout layout_, CellStructure::AoSoA_pack const &aosoa_, Kokkos::View< int * > mol_id_view_, double system_max_cutoff_)
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::Solver const &	coulomb
Coulomb::ShortRangeEnergyKernel::kernel_type const *	coulomb_u_kernel
Dipoles::ShortRangeEnergyKernel::kernel_type const *	dipoles_u_kernel
BoxGeometry const &	box_geo
std::vector< Particle * > const &	unique_particles
Kokkos::View< double **, Kokkos::LayoutRight >	local_energy
EnergyBinLayout	layout
CellStructure::AoSoA_pack const &	aosoa
Kokkos::View< int * >	mol_id_view
double	system_max_cutoff

Detailed Description

Definition at line 79 of file energy_cabana.hpp.

Constructor & Destructor Documentation

EnergyKernel()

EnergyKernel::EnergyKernel ( BondedInteractionsMap const &  bonded_ias_, InteractionsNonBonded const &  nonbonded_ias_, Coulomb::Solver const &  coulomb_, Coulomb::ShortRangeEnergyKernel::kernel_type const *  coulomb_u_kernel_, Dipoles::ShortRangeEnergyKernel::kernel_type const *  dipoles_u_kernel_, BoxGeometry const &  box_geo_, std::vector< Particle * > const &  unique_particles_, Kokkos::View< double **, Kokkos::LayoutRight > const &  local_energy_, EnergyBinLayout  layout_, CellStructure::AoSoA_pack const &  aosoa_, Kokkos::View< int * >  mol_id_view_, double  system_max_cutoff_  )

inline

Definition at line 93 of file energy_cabana.hpp.

Member Function Documentation

operator()()

KOKKOS_INLINE_FUNCTION void EnergyKernel::operator() ( std::size_t  i, std::size_t  j  ) const

inline

Definition at line 112 of file energy_cabana.hpp.

References aosoa, bonded_ias, box_geo, calc_central_radial_energy(), CellStructure::AoSoA_pack::charge, compute_pair_data_flags(), coulomb, EnergyBinLayout::coulomb_idx(), coulomb_u_kernel, CellStructure::AoSoA_pack::dipm, EnergyBinLayout::dipolar_idx(), dipoles_u_kernel, CellStructure::AoSoA_pack::director, do_nonbonded(), gay_berne_active(), gb_pair_energy(), InteractionsNonBonded::get_ia_param(), BoxGeometry::get_mi_vector(), CellStructure::AoSoA_pack::get_vector_at(), CellStructure::AoSoA_pack::has_exclusion(), layout, local_energy, mol_id_view, EnergyBinLayout::nb_inter_idx(), EnergyBinLayout::nb_intra_idx(), nonbonded_ias, CellStructure::AoSoA_pack::position, system_max_cutoff, thole_active(), thole_pair_energy(), CellStructure::AoSoA_pack::type, and unique_particles.

Member Data Documentation

aosoa

CellStructure::AoSoA_pack const& EnergyKernel::aosoa

Definition at line 89 of file energy_cabana.hpp.

Referenced by operator()().

bonded_ias

BondedInteractionsMap const& EnergyKernel::bonded_ias

Definition at line 80 of file energy_cabana.hpp.

Referenced by operator()().

box_geo

BoxGeometry const& EnergyKernel::box_geo

Definition at line 85 of file energy_cabana.hpp.

Referenced by operator()().

coulomb

Coulomb::Solver const& EnergyKernel::coulomb

Definition at line 82 of file energy_cabana.hpp.

Referenced by operator()().

coulomb_u_kernel

Coulomb::ShortRangeEnergyKernel::kernel_type const* EnergyKernel::coulomb_u_kernel

Definition at line 83 of file energy_cabana.hpp.

Referenced by operator()().

dipoles_u_kernel

Dipoles::ShortRangeEnergyKernel::kernel_type const* EnergyKernel::dipoles_u_kernel

Definition at line 84 of file energy_cabana.hpp.

Referenced by operator()().

layout

EnergyBinLayout EnergyKernel::layout

Definition at line 88 of file energy_cabana.hpp.

Referenced by operator()().

local_energy

Kokkos::View<double **, Kokkos::LayoutRight> EnergyKernel::local_energy

Definition at line 87 of file energy_cabana.hpp.

Referenced by operator()().

mol_id_view

Kokkos::View<int *> EnergyKernel::mol_id_view

Definition at line 90 of file energy_cabana.hpp.

Referenced by operator()().

nonbonded_ias

InteractionsNonBonded const& EnergyKernel::nonbonded_ias

Definition at line 81 of file energy_cabana.hpp.

Referenced by operator()().

system_max_cutoff

double EnergyKernel::system_max_cutoff

Definition at line 91 of file energy_cabana.hpp.

Referenced by operator()().

unique_particles

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

Definition at line 86 of file energy_cabana.hpp.

Referenced by operator()().

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

• energy_cabana.hpp