#include <nblistgrid.h>

Inheritance diagram for votca::csg::NBListGrid:

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Collaboration diagram for votca::csg::NBListGrid:

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Classes
struct	cell_t

Public Member Functions
void	Generate (BeadList &list1, BeadList &list2, bool do_exclusions=true) override
	Generate the neighbour list based on two bead lists (e.g. bead types)

void	Generate (BeadList &list, bool do_exclusions=true) override
	Generate the neighbour list based on a single bead list.

Public Member Functions inherited from votca::csg::NBList
	NBList ()

	~NBList () override

virtual void	Generate (BeadList &list1, BeadList &list2, bool do_exclusions=true)
	Generate the neighbour list based on two bead lists (e.g. bead types)

virtual void	Generate (BeadList &list, bool do_exclusions=true)
	Generate the neighbour list based on a single bead list.

void	setCutoff (double cutoff)
	set the cutoff for the neighbour search

double	getCutoff () const
	get the cutoff for the neighbour search

template<typename T >
void	SetMatchFunction (T object, bool(T::fkt)(Bead , Bead , const Eigen::Vector3d &, double dist))
	match function for class member functions

void	SetMatchFunction (bool(fkt)(Bead , Bead *, const Eigen::Vector3d &, double))
	match function for static member functions or plain functions

template<typename pair_type >
void	setPairType ()
	function to use a user defined pair type

template<typename T >
void	SetMatchFunction (T object, bool(T::fkt)(Bead , Bead , const Eigen::Vector3d &, double))

Public Member Functions inherited from votca::csg::PairList< Bead *, BeadPair >
	PairList ()=default

virtual	~PairList ()

void	AddPair (BeadPair *p)

iterator	begin ()

const_iterator	begin () const

iterator	end ()

const_iterator	end () const

BeadPair *	front ()

BeadPair *	back ()

bool	empty () const

Index	size () const

void	Cleanup ()

BeadPair *	FindPair (Bead * e1, Bead * e2)

const BeadPair *	FindPair (Bead * e1, Bead * e2) const

partners *	FindPartners (Bead * e1)

Protected Member Functions
void	InitializeGrid (const Eigen::Matrix3d &box)

cell_t &	getCell (const Eigen::Vector3d &r)

cell_t &	getCell (const Index &a, const Index &b, const Index &c)

void	TestBead (const Topology &top, cell_t &cell, Bead *bead)

void	TestCell (const Topology &top, cell_t &cell, Bead *bead)

Protected Attributes
Eigen::Vector3d	box_a_

Eigen::Vector3d	box_b_

Eigen::Vector3d	box_c_

Eigen::Vector3d	norm_a_

Eigen::Vector3d	norm_b_

Eigen::Vector3d	norm_c_

Index	box_Na_

Index	box_Nb_

Index	box_Nc_

tools::NDimVector< cell_t, 3 >	grid_

Protected Attributes inherited from votca::csg::NBList
double	cutoff_
	cutoff

bool	do_exclusions_
	take into account exclusions from topolgoy

pair_creator_t	pair_creator_
	the current bead pair creator function

std::unique_ptr< Functor >	match_function_

Protected Attributes inherited from votca::csg::PairList< Bead *, BeadPair >
std::vector< BeadPair * >	pairs_

std::map< Bead , std::map< Bead , BeadPair * > >	pair_map_

Additional Inherited Members
Public Types inherited from votca::csg::PairList< Bead *, BeadPair >
using	iterator = typename std::vector< BeadPair * >::iterator

using	const_iterator = typename std::vector< BeadPair * >::const_iterator

typedef std::map< Bead , BeadPair >	partners

using	element_t = Bead *

using	pair_t = BeadPair

Static Public Member Functions inherited from votca::csg::NBList
static bool	match_always (Bead , Bead , const Eigen::Vector3d &, double)
	standard match function

Protected Types inherited from votca::csg::NBList
using	pair_creator_t = BeadPair ()(Bead , Bead , const Eigen::Vector3d &)

Static Protected Member Functions inherited from votca::csg::NBList
template<typename pair_type >
static BeadPair *	beadpair_create_policy (Bead bead1, Bead bead2, const Eigen::Vector3d &r)
	policy function to create new bead types

Detailed Description

Definition at line 34 of file nblistgrid.h.

Member Function Documentation

◆ Generate() [1/2]

void votca::csg::NBListGrid::Generate	(	BeadList &	list,
		bool	do_exclusions = `true`
	)

overridevirtual

Generate the neighbour list based on a single bead list.

Reimplemented from votca::csg::NBList.

Definition at line 55 of file nblistgrid.cc.

◆ Generate() [2/2]

void votca::csg::NBListGrid::Generate	(	BeadList &	list1,
		BeadList &	list2,
		bool	do_exclusions = `true`
	)

overridevirtual

Generate the neighbour list based on two bead lists (e.g. bead types)

Reimplemented from votca::csg::NBList.

Definition at line 28 of file nblistgrid.cc.

◆ getCell() [1/2]

NBListGrid::cell_t & votca::csg::NBListGrid::getCell ( const Eigen::Vector3d & r )

protected

Definition at line 148 of file nblistgrid.cc.

◆ getCell() [2/2]

cell_t & votca::csg::NBListGrid::getCell	(	const Index &	a,
		const Index &	b,
		const Index &	c
	)

protected

◆ InitializeGrid()

void votca::csg::NBListGrid::InitializeGrid ( const Eigen::Matrix3d & box )

protected

Definition at line 71 of file nblistgrid.cc.

◆ TestBead()

void votca::csg::NBListGrid::TestBead	(	const Topology &	top,
		NBListGrid::cell_t &	cell,
		Bead *	bead
	)

protected

Definition at line 171 of file nblistgrid.cc.

◆ TestCell()

void votca::csg::NBListGrid::TestCell	(	const Topology &	top,
		NBListGrid::cell_t &	cell,
		Bead *	bead
	)

protected

Definition at line 179 of file nblistgrid.cc.

Member Data Documentation

◆ box_a_

Eigen::Vector3d votca::csg::NBListGrid::box_a_

protected

Definition at line 46 of file nblistgrid.h.

◆ box_b_

Eigen::Vector3d votca::csg::NBListGrid::box_b_

protected

Definition at line 46 of file nblistgrid.h.

◆ box_c_

Eigen::Vector3d votca::csg::NBListGrid::box_c_

protected

Definition at line 46 of file nblistgrid.h.

◆ box_Na_

Index votca::csg::NBListGrid::box_Na_

protected

Definition at line 48 of file nblistgrid.h.

◆ box_Nb_

Index votca::csg::NBListGrid::box_Nb_

protected

Definition at line 48 of file nblistgrid.h.

◆ box_Nc_

Index votca::csg::NBListGrid::box_Nc_

protected

Definition at line 48 of file nblistgrid.h.

◆ grid_

tools::NDimVector<cell_t, 3> votca::csg::NBListGrid::grid_

protected

Definition at line 50 of file nblistgrid.h.

◆ norm_a_

Eigen::Vector3d votca::csg::NBListGrid::norm_a_

protected

Definition at line 47 of file nblistgrid.h.

◆ norm_b_

Eigen::Vector3d votca::csg::NBListGrid::norm_b_

protected

Definition at line 47 of file nblistgrid.h.

◆ norm_c_

Eigen::Vector3d votca::csg::NBListGrid::norm_c_

protected

Definition at line 47 of file nblistgrid.h.

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

csg/include/votca/csg/nblistgrid.h
csg/src/libcsg/nblistgrid.cc

Classes

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ Generate() [1/2]

◆ Generate() [2/2]

◆ getCell() [1/2]

◆ getCell() [2/2]

◆ InitializeGrid()

◆ TestBead()

◆ TestCell()

Member Data Documentation

◆ box_a_

◆ box_b_

◆ box_c_

◆ box_Na_

◆ box_Nb_

◆ box_Nc_

◆ grid_

◆ norm_a_

◆ norm_b_

◆ norm_c_