Data structure for storing information about atoms on the host and the device. More...

#include <data/Atoms.hpp>

Public Types
enum	Props { POS = 0 , VEL = 1 , FORCE = 2 , TYPE = 3 , MASS = 4 , CHARGE = 5 , RELATIVE_MASS = 6 }

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

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

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

using	vel_t = typename AtomsT::template member_slice_type< VEL >

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

using	type_t = typename AtomsT::template member_slice_type< TYPE >

using	mass_t = typename AtomsT::template member_slice_type< MASS >

using	charge_t = typename AtomsT::template member_slice_type< CHARGE >

using	relative_mass_t = typename AtomsT::template member_slice_type< RELATIVE_MASS >

Public Member Functions
KOKKOS_FORCEINLINE_FUNCTION pos_t	getPos () const

KOKKOS_FORCEINLINE_FUNCTION vel_t	getVel () const

KOKKOS_FORCEINLINE_FUNCTION force_t	getForce () const

KOKKOS_FORCEINLINE_FUNCTION type_t	getType () const

KOKKOS_FORCEINLINE_FUNCTION charge_t	getMass () const

KOKKOS_FORCEINLINE_FUNCTION charge_t	getCharge () const

KOKKOS_FORCEINLINE_FUNCTION relative_mass_t	getRelativeMass () const

void	setForce (const real_t &val) const

void	sliceAll ()

KOKKOS_INLINE_FUNCTION auto	size () const

KOKKOS_INLINE_FUNCTION auto	numSoA () const

KOKKOS_INLINE_FUNCTION auto	arraySize (size_t s) const

void	resize (size_t size)

void	permute (LinkedCellList &linkedCellList) const

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

void	removeGhostAtoms ()

auto &	getAoSoA () const

	GeneralAtoms (const idx_t numAtoms)

template<class DEVICE_TYPE_SRC , bool DEVICE_SRC>
	GeneralAtoms (const GeneralAtoms< DEVICE_TYPE_SRC, DEVICE_SRC > &atoms)

Public Attributes
idx_t	numLocalAtoms = 0

idx_t	numGhostAtoms = 0

Detailed Description

template<class DEVICE_TYPE = DeviceType, bool DEVICE = true>
class mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >

Data structure for storing information about atoms on the host and the device.

Template Parameters

DEVICE_TYPE	memory location, HostType or DeviceType
DEVICE	artificial parameter to distinguish classes if HostType==DeviceType for CPU backends

Member Typedef Documentation

◆ AtomsT

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

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

◆ charge_t

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

using mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >::charge_t = typename AtomsT::template member_slice_type<CHARGE>

◆ DataTypes

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

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

◆ force_t

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

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

◆ mass_t

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

using mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >::mass_t = typename AtomsT::template member_slice_type<MASS>

◆ pos_t

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

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

◆ relative_mass_t

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

using mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >::relative_mass_t = typename AtomsT::template member_slice_type<RELATIVE_MASS>

◆ type_t

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

using mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >::type_t = typename AtomsT::template member_slice_type<TYPE>

◆ vel_t

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

using mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >::vel_t = typename AtomsT::template member_slice_type<VEL>

Member Enumeration Documentation

◆ Props

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

enum mrmd::data::impl::GeneralAtoms::Props

Enumerator
POS
VEL
FORCE
TYPE
MASS
CHARGE
RELATIVE_MASS	relative mass of the atom in relation to the molecule

Constructor & Destructor Documentation

◆ GeneralAtoms() [1/2]

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

mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >::GeneralAtoms ( const idx_t numAtoms )

inlineexplicit

◆ GeneralAtoms() [2/2]

template<class DEVICE_TYPE , bool DEVICE>

template<class DEVICE_TYPE_SRC , bool DEVICE_SRC>

mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >::GeneralAtoms ( const GeneralAtoms< DEVICE_TYPE_SRC, DEVICE_SRC > & atoms )

explicit

Member Function Documentation

◆ arraySize()

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

KOKKOS_INLINE_FUNCTION auto mrmd::data::impl::GeneralAtoms< 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::GeneralAtoms< 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::GeneralAtoms< DEVICE_TYPE, DEVICE >::getAoSoA ( ) const

inline

◆ getCharge()

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

KOKKOS_FORCEINLINE_FUNCTION charge_t mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >::getCharge ( ) const

inline

◆ getForce()

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

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

inline

◆ getMass()

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

KOKKOS_FORCEINLINE_FUNCTION charge_t mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >::getMass ( ) const

inline

◆ getPos()

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

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

inline

◆ getRelativeMass()

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

KOKKOS_FORCEINLINE_FUNCTION relative_mass_t mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >::getRelativeMass ( ) const

inline

◆ getType()

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

KOKKOS_FORCEINLINE_FUNCTION type_t mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >::getType ( ) const

inline

◆ getVel()

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

KOKKOS_FORCEINLINE_FUNCTION vel_t mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >::getVel ( ) const

inline

◆ numSoA()

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

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

inline

◆ permute()

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

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

inline

◆ removeGhostAtoms()

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

void mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >::removeGhostAtoms ( )

inline

◆ resize()

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

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

inline

◆ setForce()

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

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

inline

◆ size()

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

KOKKOS_INLINE_FUNCTION auto mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >::size ( ) const

inline

◆ sliceAll()

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

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

inline

Member Data Documentation

◆ numGhostAtoms

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

idx_t mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >::numGhostAtoms = 0

◆ numLocalAtoms

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

idx_t mrmd::data::impl::GeneralAtoms< DEVICE_TYPE, DEVICE >::numLocalAtoms = 0

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

mrmd/data/Atoms.hpp

Public Types

Public Member Functions

Public Attributes

Detailed Description

Member Typedef Documentation

◆ AtomsT

◆ charge_t

◆ DataTypes

◆ force_t

◆ mass_t

◆ pos_t

◆ relative_mass_t

◆ type_t

◆ vel_t

Member Enumeration Documentation

◆ Props

Constructor & Destructor Documentation

◆ GeneralAtoms() [1/2]

◆ GeneralAtoms() [2/2]

Member Function Documentation

◆ arraySize()

◆ copy()

◆ getAoSoA()

◆ getCharge()

◆ getForce()

◆ getMass()

◆ getPos()

◆ getRelativeMass()

◆ getType()

◆ getVel()

◆ numSoA()

◆ permute()

◆ removeGhostAtoms()

◆ resize()

◆ setForce()

◆ size()

◆ sliceAll()

Member Data Documentation

◆ numGhostAtoms

◆ numLocalAtoms