short_range_cabana.hpp File Reference

#include <config/config.hpp>
#include "cell_system/CellStructure.hpp"
#include "aosoa_pack.hpp"
#include "bond_forces_kokkos.hpp"
#include "custom_verlet_list.hpp"
#include "forces_cabana.hpp"
#include "kokkos_helpers.hpp"
#include <Cabana_Core.hpp>
#include <Cabana_NeighborList.hpp>
#include <caliper/cali.h>
#include <functional>
#include <iterator>
#include <span>
#include <utility>

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Typedefs
using	ShortRangeVerletPairLoop = std::function< void(CellStructure::ListType const &, std::size_t)>

Functions
ESPRESSO_ATTR_ALWAYS_INLINE void	commit_particle (Particle const &p, auto const index, CellStructure::AoSoA_pack &aosoa, bool const rebuild)
ESPRESSO_ATTR_ALWAYS_INLINE void	link_cell_kokkos (std::span< Cell *const > cells, BoxGeometry const &box_geo, auto const &verlet_criterion, Kokkos::View< int *, Kokkos::DefaultHostExecutionSpace > const &id_to_index, int const max_id, auto const &intra_operator, auto const &inter_operator)
template<class execution_space = Kokkos::DefaultHostExecutionSpace>
ESPRESSO_ATTR_ALWAYS_INLINE void	update_cabana_state (CellStructure &cell_structure, auto const &make_verlet_criterion, double const pair_cutoff, auto const integ_switch)
template<class execution_space = Kokkos::DefaultHostExecutionSpace>
ESPRESSO_ATTR_ALWAYS_INLINE void	update_aosoa_charges (CellStructure &cell_structure)
template<class execution_space = Kokkos::DefaultHostExecutionSpace>
void	cabana_short_range (auto const &pair_bonds_kernel, auto const &angle_bonds_kernel, auto const &dihedral_bonds_kernel, auto const &nonbonded_kernel, CellStructure &cell_structure, double pair_cutoff, double bond_cutoff, auto const &make_verlet_criterion, auto const integ_switch, ShortRangeVerletPairLoop const &verlet_pair_loop={})

Typedef Documentation

ShortRangeVerletPairLoop

using ShortRangeVerletPairLoop = std::function<void(CellStructure::ListType const &, std::size_t)>

Definition at line 341 of file short_range_cabana.hpp.

Function Documentation

cabana_short_range()

template<class execution_space = Kokkos::DefaultHostExecutionSpace>

void cabana_short_range	(	auto const &	pair_bonds_kernel,
		auto const &	angle_bonds_kernel,
		auto const &	dihedral_bonds_kernel,
		auto const &	nonbonded_kernel,
		CellStructure &	cell_structure,
		double	pair_cutoff,
		double	bond_cutoff,
		auto const &	make_verlet_criterion,
		auto const	integ_switch,
		ShortRangeVerletPairLoop const &	verlet_pair_loop = {}
	)

Definition at line 348 of file short_range_cabana.hpp.

Referenced by System::System::calculate_energy(), System::System::calculate_forces(), and System::System::calculate_pressure().

commit_particle()

ESPRESSO_ATTR_ALWAYS_INLINE void commit_particle ( Particle const &  p, auto const  index, CellStructure::AoSoA_pack &  aosoa, bool const  rebuild  )

inline

Definition at line 45 of file short_range_cabana.hpp.

References CellStructure::AoSoA_pack::charge, Utils::convert_quaternion_to_director(), CellStructure::AoSoA_pack::dipm, Particle::dipm(), CellStructure::AoSoA_pack::director, Particle::exclusions(), CellStructure::AoSoA_pack::flags, CellStructure::AoSoA_pack::id, Particle::id(), CellStructure::AoSoA_pack::image, Particle::image_box(), CellStructure::AoSoA_pack::mark_any_exclusion(), CellStructure::AoSoA_pack::mass, Particle::mass(), Particle::pos(), CellStructure::AoSoA_pack::position, Particle::q(), Particle::quat(), CellStructure::AoSoA_pack::set_has_exclusion(), CellStructure::AoSoA_pack::set_vector_at(), stream, CellStructure::AoSoA_pack::type, Particle::type(), Particle::v(), and CellStructure::AoSoA_pack::velocity.

Referenced by update_cabana_state().

link_cell_kokkos()

ESPRESSO_ATTR_ALWAYS_INLINE void link_cell_kokkos ( std::span< Cell *const >  cells, BoxGeometry const &  box_geo, auto const &  verlet_criterion, Kokkos::View< int *, Kokkos::DefaultHostExecutionSpace > const &  id_to_index, int const  max_id, auto const &  intra_operator, auto const &  inter_operator  )

inline

Definition at line 86 of file short_range_cabana.hpp.

References BoxGeometry::cuboid_minimum_image(), BoxGeometry::get_mi_dist2(), LEES_EDWARDS, stream, and BoxGeometry::type().

Referenced by update_cabana_state().

update_aosoa_charges()

template<class execution_space = Kokkos::DefaultHostExecutionSpace>

ESPRESSO_ATTR_ALWAYS_INLINE void update_aosoa_charges ( CellStructure &  cell_structure )

inline

Definition at line 322 of file short_range_cabana.hpp.

References CellStructure::get_aosoa(), CellStructure::get_unique_particles(), and stream.

Referenced by ICCStar::iteration().

update_cabana_state()

template<class execution_space = Kokkos::DefaultHostExecutionSpace>

ESPRESSO_ATTR_ALWAYS_INLINE void update_cabana_state ( CellStructure &  cell_structure, auto const &  make_verlet_criterion, double const  pair_cutoff, auto const  integ_switch  )

inline

Definition at line 174 of file short_range_cabana.hpp.

References commit_particle(), CellStructure::get_aosoa(), CellStructure::get_cached_max_local_particle_id(), CellStructure::get_id_to_index(), CellStructure::get_unique_particles(), INTEG_METHOD_STEEPEST_DESCENT, link_cell_kokkos(), CellStructure::prepare_verlet_list_cabana(), runtimeWarningMsg, and stream.

Referenced by update_verlet_state().