short_range_cabana_helpers.hpp File Reference

#include <config/config.hpp>
#include "aosoa_pack.hpp"
#include "nonbonded_interactions/nonbonded_interaction_data.hpp"
#include <Kokkos_Core.hpp>

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Classes
struct	PairDataFlags

Functions
KOKKOS_INLINE_FUNCTION bool	gay_berne_active (double dist, IA_parameters const &ia_params)
KOKKOS_INLINE_FUNCTION bool	thole_active (IA_parameters const &ia_params, bool has_coulomb_kernel)
KOKKOS_INLINE_FUNCTION PairDataFlags	compute_pair_data_flags (double dist, IA_parameters const &ia_params, bool has_coulomb, bool has_dipoles, auto const &aosoa, std::size_t i, std::size_t j)

Function Documentation

compute_pair_data_flags()

KOKKOS_INLINE_FUNCTION PairDataFlags compute_pair_data_flags	(	double	dist,
		IA_parameters const &	ia_params,
		bool	has_coulomb,
		bool	has_dipoles,
		auto const &	aosoa,
		std::size_t	i,
		std::size_t	j
	)

Definition at line 50 of file short_range_cabana_helpers.hpp.

References gay_berne_active(), PairDataFlags::need_directors, PairDataFlags::need_particle_pointers, and thole_active().

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

gay_berne_active()

KOKKOS_INLINE_FUNCTION bool gay_berne_active	(	double	dist,
		IA_parameters const &	ia_params
	)

Definition at line 31 of file short_range_cabana_helpers.hpp.

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

Referenced by compute_pair_data_flags(), EnergyKernel::operator()(), and ForcesKernel::operator()().

thole_active()

KOKKOS_INLINE_FUNCTION bool thole_active	(	IA_parameters const &	ia_params,
		bool	has_coulomb_kernel
	)

Definition at line 38 of file short_range_cabana_helpers.hpp.

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

Referenced by compute_pair_data_flags(), EnergyKernel::operator()(), and ForcesKernel::operator()().