#include <data/Molecules.hpp>

Public Types
enum	Props { POS = 0 , FORCE = 1 , LAMBDA = 2 , MODULATED_LAMBDA = 3 , GRAD_LAMBDA = 4 , ATOMS_OFFSET = 5 , NUM_ATOMS = 6 }

using	DataTypes = Cabana::MemberTypes< real_t[DIMENSIONS], real_t[DIMENSIONS], real_t, real_t, real_t[DIMENSIONS], idx_t, idx_t >

using	MoleculesT = Cabana::AoSoA< DataTypes, typename DEVICE_TYPE::memory_space, VECTOR_LENGTH >

using	pos_t = typename MoleculesT::template member_slice_type< POS >

using	force_t = typename MoleculesT::template member_slice_type< FORCE >

using	lambda_t = typename MoleculesT::template member_slice_type< LAMBDA >

using	modulated_lambda_t = typename MoleculesT::template member_slice_type< MODULATED_LAMBDA >

using	grad_lambda_t = typename MoleculesT::template member_slice_type< GRAD_LAMBDA >

using	atoms_offset_t = typename MoleculesT::template member_slice_type< ATOMS_OFFSET >

using	num_atoms_t = typename MoleculesT::template member_slice_type< NUM_ATOMS >

Public Member Functions
KOKKOS_FORCEINLINE_FUNCTION pos_t	getPos () const

KOKKOS_FORCEINLINE_FUNCTION force_t	getForce () const

void	setForce (const real_t &val) const

KOKKOS_FORCEINLINE_FUNCTION lambda_t	getLambda () const

KOKKOS_FORCEINLINE_FUNCTION modulated_lambda_t	getModulatedLambda () const

KOKKOS_FORCEINLINE_FUNCTION grad_lambda_t	getGradLambda () const

KOKKOS_FORCEINLINE_FUNCTION atoms_offset_t	getAtomsOffset () const

KOKKOS_FORCEINLINE_FUNCTION num_atoms_t	getNumAtoms () const

void	sliceAll ()

KOKKOS_INLINE_FUNCTION idx_t	size () const

KOKKOS_INLINE_FUNCTION auto	numSoA () const

KOKKOS_INLINE_FUNCTION auto	arraySize (size_t s) const

void	resize (size_t size)

KOKKOS_INLINE_FUNCTION void	permute (LinkedCellList &linkedCellList) const

KOKKOS_INLINE_FUNCTION void	copy (const idx_t dst, const idx_t src) const

void	removeGhostMolecules ()

auto &	getAoSoA () const

	GeneralMolecules (const idx_t numMolecules)

template<class DEVICE_TYPE_SRC , bool DEVICE_SRC>
	GeneralMolecules (const GeneralMolecules< DEVICE_TYPE_SRC, DEVICE_SRC > &molecules)

Public Attributes
idx_t	numLocalMolecules = 0

idx_t	numGhostMolecules = 0

Member Typedef Documentation

◆ atoms_offset_t

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

using mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::atoms_offset_t = typename MoleculesT::template member_slice_type<ATOMS_OFFSET>

◆ DataTypes

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

using mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::DataTypes = Cabana::MemberTypes<real_t[DIMENSIONS], real_t[DIMENSIONS], real_t, real_t, real_t[DIMENSIONS], idx_t, idx_t>

◆ force_t

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

using mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::force_t = typename MoleculesT::template member_slice_type<FORCE>

◆ grad_lambda_t

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

using mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::grad_lambda_t = typename MoleculesT::template member_slice_type<GRAD_LAMBDA>

◆ lambda_t

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

using mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::lambda_t = typename MoleculesT::template member_slice_type<LAMBDA>

◆ modulated_lambda_t

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

using mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::modulated_lambda_t = typename MoleculesT::template member_slice_type<MODULATED_LAMBDA>

◆ MoleculesT

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

using mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::MoleculesT = Cabana::AoSoA<DataTypes, typename DEVICE_TYPE::memory_space, VECTOR_LENGTH>

◆ num_atoms_t

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

using mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::num_atoms_t = typename MoleculesT::template member_slice_type<NUM_ATOMS>

◆ pos_t

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

using mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::pos_t = typename MoleculesT::template member_slice_type<POS>

Member Enumeration Documentation

◆ Props

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

enum mrmd::data::impl::GeneralMolecules::Props

Enumerator
POS
FORCE
LAMBDA
MODULATED_LAMBDA
GRAD_LAMBDA
ATOMS_OFFSET	offset into atoms array
NUM_ATOMS	number of atoms for this molecule

Constructor & Destructor Documentation

◆ GeneralMolecules() [1/2]

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::GeneralMolecules ( const idx_t numMolecules )

inlineexplicit

◆ GeneralMolecules() [2/2]

template<class DEVICE_TYPE , bool DEVICE>

template<class DEVICE_TYPE_SRC , bool DEVICE_SRC>

mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::GeneralMolecules ( const GeneralMolecules< DEVICE_TYPE_SRC, DEVICE_SRC > & molecules )

Member Function Documentation

◆ arraySize()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

KOKKOS_INLINE_FUNCTION auto mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::arraySize ( size_t s ) const

inline

◆ copy()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

KOKKOS_INLINE_FUNCTION void mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::copy	(	const idx_t	dst,
		const idx_t	src
	)		const

inline

◆ getAoSoA()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

auto & mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::getAoSoA ( ) const

inline

◆ getAtomsOffset()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

KOKKOS_FORCEINLINE_FUNCTION atoms_offset_t mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::getAtomsOffset ( ) const

inline

◆ getForce()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

KOKKOS_FORCEINLINE_FUNCTION force_t mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::getForce ( ) const

inline

◆ getGradLambda()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

KOKKOS_FORCEINLINE_FUNCTION grad_lambda_t mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::getGradLambda ( ) const

inline

◆ getLambda()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

KOKKOS_FORCEINLINE_FUNCTION lambda_t mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::getLambda ( ) const

inline

◆ getModulatedLambda()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

KOKKOS_FORCEINLINE_FUNCTION modulated_lambda_t mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::getModulatedLambda ( ) const

inline

◆ getNumAtoms()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

KOKKOS_FORCEINLINE_FUNCTION num_atoms_t mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::getNumAtoms ( ) const

inline

◆ getPos()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

KOKKOS_FORCEINLINE_FUNCTION pos_t mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::getPos ( ) const

inline

◆ numSoA()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

KOKKOS_INLINE_FUNCTION auto mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::numSoA ( ) const

inline

◆ permute()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

KOKKOS_INLINE_FUNCTION void mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::permute ( LinkedCellList & linkedCellList ) const

inline

◆ removeGhostMolecules()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

void mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::removeGhostMolecules ( )

inline

◆ resize()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

void mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::resize ( size_t size )

inline

◆ setForce()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

void mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::setForce ( const real_t & val ) const

inline

◆ size()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

KOKKOS_INLINE_FUNCTION idx_t mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::size ( ) const

inline

◆ sliceAll()

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

void mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::sliceAll ( )

inline

Member Data Documentation

◆ numGhostMolecules

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

idx_t mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::numGhostMolecules = 0

◆ numLocalMolecules

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>

idx_t mrmd::data::impl::GeneralMolecules< DEVICE_TYPE, DEVICE >::numLocalMolecules = 0

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

mrmd/data/Molecules.hpp

Public Types

Public Member Functions

Public Attributes

Member Typedef Documentation

◆ atoms_offset_t

◆ DataTypes

◆ force_t

◆ grad_lambda_t

◆ lambda_t

◆ modulated_lambda_t

◆ MoleculesT

◆ num_atoms_t

◆ pos_t

Member Enumeration Documentation

◆ Props

Constructor & Destructor Documentation

◆ GeneralMolecules() [1/2]

◆ GeneralMolecules() [2/2]

Member Function Documentation

◆ arraySize()

◆ copy()

◆ getAoSoA()

◆ getAtomsOffset()

◆ getForce()

◆ getGradLambda()

◆ getLambda()

◆ getModulatedLambda()

◆ getNumAtoms()

◆ getPos()

◆ numSoA()

◆ permute()

◆ removeGhostMolecules()

◆ resize()

◆ setForce()

◆ size()

◆ sliceAll()

Member Data Documentation

◆ numGhostMolecules

◆ numLocalMolecules