Structure of Arrays for vectorized force calculation. More...

#include <CellDataSoA.h>

Inheritance diagram for CellDataSoA:

Public Types
enum class	QuantityType { MOL_POSITION , CENTER_POSITION , FORCE , VIRIAL }

Public Member Functions
	CellDataSoA (size_t mol_arg, size_t ljc_arg, size_t charges_arg, size_t dipoles_arg, size_t quadrupoles_arg)

vcp_inline vcp_real_calc *	getBeginCalc (QuantityType qt, SiteType st, CoordinateType coord)
	Get Pointer to the beginning of the specified data. More...

vcp_inline const vcp_real_calc *	getBeginCalc (QuantityType qt, SiteType st, CoordinateType coord) const

vcp_inline vcp_real_accum *	getBeginAccum (QuantityType qt, SiteType st, CoordinateType coord)

vcp_inline const vcp_real_accum *	getBeginAccum (QuantityType qt, SiteType st, CoordinateType coord) const

vcp_inline std::array< vcp_real_calc, 3 >	getTripletCalc (QuantityType qt, SiteType st, size_t index) const
	Get a triplet of data from a ConcatenatedSites at specific index.

vcp_inline std::array< vcp_real_accum, 3 >	getTripletAccum (QuantityType qt, SiteType st, size_t index) const

vcp_inline void	setTripletCalc (std::array< vcp_real_calc, 3 > t, QuantityType qt, SiteType st, size_t index)
	Set a triplet of data in a ConcatenatedSites to specified values.

vcp_inline void	setTripletAccum (std::array< vcp_real_accum, 3 > t, QuantityType qt, SiteType st, size_t index)

void	pushBackLJC (const size_t index, std::array< vcp_real_calc, 3 > moleculePos, std::array< vcp_real_calc, 3 > centerPos, vcp_ljc_id_t lookUpIndex)
	Add a set of LJC-data at position index.

void	pushBackCharge (const size_t index, std::array< vcp_real_calc, 3 > moleculePos, std::array< vcp_real_calc, 3 > centerPos, vcp_real_calc charge)
	Add a set of charge-data at position index.

void	pushBackDipole (const size_t index, std::array< vcp_real_calc, 3 > moleculePos, std::array< vcp_real_calc, 3 > centerPos, vcp_real_calc dipoleMoment, std::array< vcp_real_calc, 3 > orientation)
	Add a set of dipole-data at position index.

void	pushBackQuadrupole (const size_t index, std::array< vcp_real_calc, 3 > moleculePos, std::array< vcp_real_calc, 3 > centerPos, vcp_real_calc quadrupoleMoment, std::array< vcp_real_calc, 3 > orientation)
	Add a set of quadrupole-data at position index.

void vcp_inline	initDistLookupPointers (AlignedArray< vcp_lookupOrMask_single > &centers_dist_lookup, vcp_lookupOrMask_single &ljc_dist_lookup, vcp_lookupOrMask_single &charges_dist_lookup, vcp_lookupOrMask_single &dipoles_dist_lookup, vcp_lookupOrMask_single &quadrupoles_dist_lookup) const

void vcp_inline	initDistLookupPointersSingle (AlignedArray< vcp_lookupOrMask_single > &centers_dist_lookup, vcp_lookupOrMask_single *&sites_dist_lookup, size_t sites_num) const

void	resize (size_t molecules_arg, size_t ljcenters_arg, size_t charges_arg, size_t dipoles_arg, size_t quadrupoles_arg)

size_t	getDynamicSize () const

Public Member Functions inherited from CellDataSoABase
void	setMolNum (size_t molNum)

size_t	getMolNum () const

void	incrementMolNum ()

void	decrementMolNum ()

Public Attributes
size_t	_ljc_num

size_t	_charges_num

size_t	_dipoles_num

size_t	_quadrupoles_num

size_t	_centers_num

AlignedArrayTriplet< vcp_real_calc >	_mol_pos

AlignedArray< int >	_mol_ljc_num

AlignedArray< int >	_mol_charges_num

AlignedArray< int >	_mol_dipoles_num

AlignedArray< int >	_mol_quadrupoles_num

ConcatenatedSites< vcp_real_calc >	_centers_m_r

ConcatenatedSites< vcp_real_calc >	_centers_r

ConcatenatedSites< vcp_real_accum >	_centers_f

ConcatenatedSites< vcp_real_accum >	_centers_V

AlignedArray< vcp_ljc_id_t >	_ljc_id

AlignedArray< vcp_real_calc >	_charges_q

AlignedArray< vcp_real_calc >	_dipoles_p

AlignedArrayTriplet< vcp_real_calc >	_dipoles_e

AlignedArrayTriplet< vcp_real_accum >	_dipoles_M

AlignedArray< vcp_real_calc >	_quadrupoles_m

AlignedArrayTriplet< vcp_real_calc >	_quadrupoles_e

AlignedArrayTriplet< vcp_real_accum >	_quadrupoles_M

Detailed Description

Structure of Arrays for vectorized force calculation.

Author: Johannes Heckl, Wolfgang Eckhardt, Uwe Ehmann

Member Function Documentation

◆ getBeginCalc()

vcp_inline vcp_real_calc* CellDataSoA::getBeginCalc	(	QuantityType	qt,
		SiteType	st,
		CoordinateType	coord
	)

inline

Get Pointer to the beginning of the specified data.

Template Parameters

qt	The Quantity you want to access, as defined in enum QuantityType
st	The site one wants to access in the quantity (LJC, CHARGE, DIPOLE or QUADRUPOLE)
coord	Choose the coordinate of the site you want

Returns: Pointer to the first element of the data you requested

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

src/particleContainer/adapter/CellDataSoA.h

Public Types

Public Member Functions

Public Attributes

Detailed Description

Member Function Documentation

◆ getBeginCalc()