Vectorized calculation of the force. More...

#include <VectorizedCellProcessor.h>

Inheritance diagram for VectorizedCellProcessor:

Public Types
typedef std::vector< Component >	ComponentList

Public Member Functions
VectorizedCellProcessor &	operator= (const VectorizedCellProcessor &)=delete

	VectorizedCellProcessor (Domain &domain, double cutoffRadius, double LJcutoffRadius)
	Construct and set up the internal parameter table. More...

void	initTraversal ()
	Reset macroscopic values to 0.0. More...

void	preprocessCell (ParticleCell &)
	Load the CellDataSoA for cell. More...

double	processSingleMolecule (Molecule *, ParticleCell &)

void	processCell (ParticleCell &cell)
	Calculate forces between pairs of Molecules in cell. More...

void	processCellPair (ParticleCell &cell1, ParticleCell &cell2, bool sumAll=false)

void	postprocessCell (ParticleCell &)
	Free the LennardJonesSoA for cell. More...

void	endTraversal ()
	Store macroscopic values in the Domain. More...

template<bool calculateMacroscopic>
vcp_inline void	_loopBodyLJ (const RealCalcVec &m1_r_x, const RealCalcVec &m1_r_y, const RealCalcVec &m1_r_z, const RealCalcVec &r1_x, const RealCalcVec &r1_y, const RealCalcVec &r1_z, const RealCalcVec &m2_r_x, const RealCalcVec &m2_r_y, const RealCalcVec &m2_r_z, const RealCalcVec &r2_x, const RealCalcVec &r2_y, const RealCalcVec &r2_z, RealCalcVec &f_x, RealCalcVec &f_y, RealCalcVec &f_z, RealAccumVec &V_x, RealAccumVec &V_y, RealAccumVec &V_z, RealAccumVec &sum_upot6lj, RealAccumVec &sum_virial, const MaskCalcVec &forceMask, const RealCalcVec &eps_24, const RealCalcVec &sig2, const RealCalcVec &shift6)

template<bool calculateMacroscopic>
vcp_inline void	_loopBodyCharge (const RealCalcVec &m1_r_x, const RealCalcVec &m1_r_y, const RealCalcVec &m1_r_z, const RealCalcVec &r1_x, const RealCalcVec &r1_y, const RealCalcVec &r1_z, const RealCalcVec &qii, const RealCalcVec &m2_r_x, const RealCalcVec &m2_r_y, const RealCalcVec &m2_r_z, const RealCalcVec &r2_x, const RealCalcVec &r2_y, const RealCalcVec &r2_z, const RealCalcVec &qjj, RealCalcVec &f_x, RealCalcVec &f_y, RealCalcVec &f_z, RealAccumVec &V_x, RealAccumVec &V_y, RealAccumVec &V_z, RealAccumVec &sum_upotXpoles, RealAccumVec &sum_virial, const MaskCalcVec &forceMask)

template<bool calculateMacroscopic>
vcp_inline void	_loopBodyChargeDipole (const RealCalcVec &m1_r_x, const RealCalcVec &m1_r_y, const RealCalcVec &m1_r_z, const RealCalcVec &r1_x, const RealCalcVec &r1_y, const RealCalcVec &r1_z, const RealCalcVec &q, const RealCalcVec &m2_r_x, const RealCalcVec &m2_r_y, const RealCalcVec &m2_r_z, const RealCalcVec &r2_x, const RealCalcVec &r2_y, const RealCalcVec &r2_z, const RealCalcVec &e_x, const RealCalcVec &e_y, const RealCalcVec &e_z, const RealCalcVec &p, RealCalcVec &f_x, RealCalcVec &f_y, RealCalcVec &f_z, RealAccumVec &V_x, RealAccumVec &V_y, RealAccumVec &V_z, RealAccumVec &M_x, RealAccumVec &M_y, RealAccumVec &M_z, RealAccumVec &sum_upotXpoles, RealAccumVec &sum_virial, const MaskCalcVec &forceMask)

template<bool calculateMacroscopic>
vcp_inline void	_loopBodyDipole (const RealCalcVec &m1_r_x, const RealCalcVec &m1_r_y, const RealCalcVec &m1_r_z, const RealCalcVec &r1_x, const RealCalcVec &r1_y, const RealCalcVec &r1_z, const RealCalcVec &eii_x, const RealCalcVec &eii_y, const RealCalcVec &eii_z, const RealCalcVec &pii, const RealCalcVec &m2_r_x, const RealCalcVec &m2_r_y, const RealCalcVec &m2_r_z, const RealCalcVec &r2_x, const RealCalcVec &r2_y, const RealCalcVec &r2_z, const RealCalcVec &ejj_x, const RealCalcVec &ejj_y, const RealCalcVec &ejj_z, const RealCalcVec &pjj, RealCalcVec &f_x, RealCalcVec &f_y, RealCalcVec &f_z, RealAccumVec &V_x, RealAccumVec &V_y, RealAccumVec &V_z, RealAccumVec &M1_x, RealAccumVec &M1_y, RealAccumVec &M1_z, RealAccumVec &M2_x, RealAccumVec &M2_y, RealAccumVec &M2_z, RealAccumVec &sum_upotXpoles, RealAccumVec &sum_virial, RealAccumVec &sum_myRF, const MaskCalcVec &forceMask, const RealCalcVec &epsRFInvrc3)

template<bool calculateMacroscopic>
vcp_inline void	_loopBodyChargeQuadrupole (const RealCalcVec &m1_r_x, const RealCalcVec &m1_r_y, const RealCalcVec &m1_r_z, const RealCalcVec &r1_x, const RealCalcVec &r1_y, const RealCalcVec &r1_z, const RealCalcVec &q, const RealCalcVec &m2_r_x, const RealCalcVec &m2_r_y, const RealCalcVec &m2_r_z, const RealCalcVec &r2_x, const RealCalcVec &r2_y, const RealCalcVec &r2_z, const RealCalcVec &ejj_x, const RealCalcVec &ejj_y, const RealCalcVec &ejj_z, const RealCalcVec &m, RealCalcVec &f_x, RealCalcVec &f_y, RealCalcVec &f_z, RealAccumVec &V_x, RealAccumVec &V_y, RealAccumVec &V_z, RealAccumVec &M_x, RealAccumVec &M_y, RealAccumVec &M_z, RealAccumVec &sum_upotXpoles, RealAccumVec &sum_virial, const MaskCalcVec &forceMask)

template<bool calculateMacroscopic>
vcp_inline void	_loopBodyDipoleQuadrupole (const RealCalcVec &m1_r_x, const RealCalcVec &m1_r_y, const RealCalcVec &m1_r_z, const RealCalcVec &r1_x, const RealCalcVec &r1_y, const RealCalcVec &r1_z, const RealCalcVec &eii_x, const RealCalcVec &eii_y, const RealCalcVec &eii_z, const RealCalcVec &p, const RealCalcVec &m2_r_x, const RealCalcVec &m2_r_y, const RealCalcVec &m2_r_z, const RealCalcVec &r2_x, const RealCalcVec &r2_y, const RealCalcVec &r2_z, const RealCalcVec &ejj_x, const RealCalcVec &ejj_y, const RealCalcVec &ejj_z, const RealCalcVec &m, RealCalcVec &f_x, RealCalcVec &f_y, RealCalcVec &f_z, RealAccumVec &V_x, RealAccumVec &V_y, RealAccumVec &V_z, RealAccumVec &M1_x, RealAccumVec &M1_y, RealAccumVec &M1_z, RealAccumVec &M2_x, RealAccumVec &M2_y, RealAccumVec &M2_z, RealAccumVec &sum_upotXpoles, RealAccumVec &sum_virial, const MaskCalcVec &forceMask)

template<bool calculateMacroscopic>
vcp_inline void	_loopBodyQuadrupole (const RealCalcVec &m1_r_x, const RealCalcVec &m1_r_y, const RealCalcVec &m1_r_z, const RealCalcVec &r1_x, const RealCalcVec &r1_y, const RealCalcVec &r1_z, const RealCalcVec &eii_x, const RealCalcVec &eii_y, const RealCalcVec &eii_z, const RealCalcVec &mii, const RealCalcVec &m2_r_x, const RealCalcVec &m2_r_y, const RealCalcVec &m2_r_z, const RealCalcVec &r2_x, const RealCalcVec &r2_y, const RealCalcVec &r2_z, const RealCalcVec &ejj_x, const RealCalcVec &ejj_y, const RealCalcVec &ejj_z, const RealCalcVec &mjj, RealCalcVec &f_x, RealCalcVec &f_y, RealCalcVec &f_z, RealAccumVec &V_x, RealAccumVec &V_y, RealAccumVec &V_z, RealAccumVec &Mii_x, RealAccumVec &Mii_y, RealAccumVec &Mii_z, RealAccumVec &Mjj_x, RealAccumVec &Mjj_y, RealAccumVec &Mjj_z, RealAccumVec &sum_upotXpoles, RealAccumVec &sum_virial, const MaskCalcVec &forceMask)

Public Member Functions inherited from CellProcessor
	CellProcessor (const double cutoffRadius, const double LJCutoffRadius)

virtual	~CellProcessor ()

double	getCutoffRadius () const

double	getLJCutoffRadius () const

void	setCutoffRadius (const double c)

void	setLJCutoffRadius (const double ljc)

double	getCutoffRadiusSquare () const

double	getLJCutoffRadiusSquare () const

void	setCutoffRadiusSquare (const double c)

void	setLJCutoffRadiusSquare (const double ljc)

Friends
class	VCP1CLJRMMTest

Additional Inherited Members
Protected Attributes inherited from CellProcessor
double	_cutoffRadiusSquare

double	_LJCutoffRadiusSquare

Detailed Description

Vectorized calculation of the force.

Author: Johannes Heckl

Constructor & Destructor Documentation

◆ VectorizedCellProcessor()

VectorizedCellProcessor::VectorizedCellProcessor	(	Domain &	domain,
		double	cutoffRadius,
		double	LJcutoffRadius
	)

Construct and set up the internal parameter table.

Components and parameters should be finalized before this call.

Member Function Documentation

◆ endTraversal()

void VectorizedCellProcessor::endTraversal ( )

virtual

Store macroscopic values in the Domain.

Implements CellProcessor.

◆ initTraversal()

void VectorizedCellProcessor::initTraversal ( )

virtual

Reset macroscopic values to 0.0.

Implements CellProcessor.

◆ postprocessCell()

void VectorizedCellProcessor::postprocessCell ( ParticleCell & )

inlinevirtual

Free the LennardJonesSoA for cell.

Implements CellProcessor.

◆ preprocessCell()

void VectorizedCellProcessor::preprocessCell ( ParticleCell & )

inlinevirtual

Load the CellDataSoA for cell.

Implements CellProcessor.

◆ processCell()

void VectorizedCellProcessor::processCell ( ParticleCell & cell )

virtual

Calculate forces between pairs of Molecules in cell.

Implements CellProcessor.

◆ processCellPair()

void VectorizedCellProcessor::processCellPair	(	ParticleCell &	cell1,
		ParticleCell &	cell2,
		bool	sumAll = `false`
	)

virtual

Called for each cell pair within the cutoff radius. Called exactly once per pair (i.e. pairs are not ordered).

Note: will not be called for empty cells. Sum up all macroscopic values (e.g. for hs) or only half of them (e.g. for fs)

Implements CellProcessor.

◆ processSingleMolecule()

double VectorizedCellProcessor::processSingleMolecule	(	Molecule *	,
		ParticleCell &
	)

inlinevirtual

Implements CellProcessor.

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

src/particleContainer/adapter/VectorizedCellProcessor.h
src/particleContainer/adapter/VectorizedCellProcessor.cpp

Public Types

Public Member Functions

Friends

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ VectorizedCellProcessor()

Member Function Documentation

◆ endTraversal()

◆ initTraversal()

◆ postprocessCell()

◆ preprocessCell()

◆ processCell()

◆ processCellPair()

◆ processSingleMolecule()