votca::csg::NBListGrid Class Reference

#include <nblistgrid.h>

Inheritance diagram for votca::csg::NBListGrid:

Collaboration diagram for votca::csg::NBListGrid:

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
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
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
using	const_iterator
typedef std::map< Bead *, BeadPair * >	partners
using	element_t
using	pair_t
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.

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

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