#include <nblistgrid_3body.h>

Inheritance diagram for votca::csg::NBListGrid_3Body:

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Collaboration diagram for votca::csg::NBListGrid_3Body:

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Classes
struct	cell_t

Public Member Functions
void	Generate (BeadList &list1, BeadList &list2, BeadList &list3, bool do_exclusions=true) override

void	Generate (BeadList &list1, BeadList &list2, bool do_exclusions=true) override

void	Generate (BeadList &list, bool do_exclusions=true) override

Public Member Functions inherited from votca::csg::NBList_3Body
	NBList_3Body ()

	~NBList_3Body () override

virtual void	Generate (BeadList &list1, BeadList &list2, BeadList &list3, bool do_exclusions=true)

virtual void	Generate (BeadList &list1, BeadList &list2, bool do_exclusions=true)

virtual void	Generate (BeadList &list, bool do_exclusions=true)

void	setCutoff (const double cutoff)

double	getCutoff ()
	get the cutoff for the neighbour search

template<typename T >
void	SetMatchFunction (T object, bool(T::fkt)(Bead , Bead , Bead *, const Eigen::Vector3d &, const Eigen::Vector3d &, const Eigen::Vector3d &, const double dist12, const double dist13, const double dist23))
	match function for class member functions

void	SetMatchFunction (bool(fkt)(Bead , Bead , Bead , const Eigen::Vector3d &, const Eigen::Vector3d &, const Eigen::Vector3d &, const double dist12, const double dist13, const double dist23))
	match function for static member functions or plain functions

template<typename triple_type >
void	setTripleType ()
	function to use a user defined triple type

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

virtual	~TripleList ()

void	AddTriple (BeadTriple *t)

iterator	begin ()

iterator	end ()

std::vector< BeadTriple * >::size_type	size ()

BeadTriple *	front ()

BeadTriple *	back ()

bool	empty ()

void	Cleanup ()

BeadTriple *	FindTriple (Bead * e1, Bead * e2, Bead * e3)

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)

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_

std::vector< cell_t >	grid_

Protected Attributes inherited from votca::csg::NBList_3Body
double	cutoff_
	cutoff (at the moment use only one cutoff value)

bool	do_exclusions_
	take into account exclusions from topolgoy

triple_creator_t	triple_creator_
	the current bead pair creator function

std::unique_ptr< Functor >	match_function_

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

using	element_t = Bead *

using	triple_t = BeadTriple

Static Public Member Functions inherited from votca::csg::NBList_3Body
static bool	match_always (Bead , Bead , Bead *, const Eigen::Vector3d &, const Eigen::Vector3d &, const Eigen::Vector3d &, const double, const double, const double)
	standard match function

Protected Types inherited from votca::csg::NBList_3Body
using	triple_creator_t = BeadTriple ()(Bead , Bead , Bead *, const Eigen::Vector3d &, const Eigen::Vector3d &, const Eigen::Vector3d &)

Static Protected Member Functions inherited from votca::csg::NBList_3Body
template<typename triple_type >
static BeadTriple *	beadtriple_create_policy (Bead bead1, Bead bead2, Bead *bead3, const Eigen::Vector3d &r12, const Eigen::Vector3d &r13, const Eigen::Vector3d &r23)
	policy function to create new bead types

Detailed Description

Definition at line 30 of file nblistgrid_3body.h.

Member Function Documentation

◆ Generate() [1/3]

void votca::csg::NBListGrid_3Body::Generate	(	BeadList &	list,
		bool	do_exclusions = `true`
	)

overridevirtual

Generate the 3body neighbour list based on a single bead list (nblist will have the structure bead type 1, bead type 1, bead type 1)

Reimplemented from votca::csg::NBList_3Body.

Definition at line 109 of file nblistgrid_3body.cc.

◆ Generate() [2/3]

void votca::csg::NBListGrid_3Body::Generate	(	BeadList &	list1,
		BeadList &	list2,
		BeadList &	list3,
		bool	do_exclusions = `true`
	)

overridevirtual

Generate the 3body neighbour list based on three bead lists (e.g. bead types)

experimental: at the moment exclude interaction as soon as one of the three pairs (1,2) (1,3) (2,3) is excluded!

Reimplemented from votca::csg::NBList_3Body.

Definition at line 27 of file nblistgrid_3body.cc.

◆ Generate() [3/3]

void votca::csg::NBListGrid_3Body::Generate	(	BeadList &	list1,
		BeadList &	list2,
		bool	do_exclusions = `true`
	)

overridevirtual

Generate the 3body neighbour list based on two bead lists (e.g. bead types) Experimental: here the second and the third bead list are the same (nblist will have the structure bead type 1, bead type 2, bead type 2)

Reimplemented from votca::csg::NBList_3Body.

Definition at line 71 of file nblistgrid_3body.cc.

◆ getCell() [1/2]

NBListGrid_3Body::cell_t & votca::csg::NBListGrid_3Body::getCell ( const Eigen::Vector3d & r )

protected

Definition at line 212 of file nblistgrid_3body.cc.

◆ getCell() [2/2]

NBListGrid_3Body::cell_t & votca::csg::NBListGrid_3Body::getCell	(	const Index &	a,
		const Index &	b,
		const Index &	c
	)

inlineprotected

Definition at line 60 of file nblistgrid_3body.h.

◆ InitializeGrid()

void votca::csg::NBListGrid_3Body::InitializeGrid ( const Eigen::Matrix3d & box )

protected

Definition at line 137 of file nblistgrid_3body.cc.

◆ TestBead()

void votca::csg::NBListGrid_3Body::TestBead	(	const Topology &	top,
		NBListGrid_3Body::cell_t &	cell,
		Bead *	bead
	)

protected

experimental: at the moment exclude interaction as soon as one of the three pairs (1,2) (1,3) (2,3) is excluded!

Definition at line 235 of file nblistgrid_3body.cc.

Member Data Documentation

◆ box_a_

Eigen::Vector3d votca::csg::NBListGrid_3Body::box_a_

protected

Definition at line 46 of file nblistgrid_3body.h.

◆ box_b_

Eigen::Vector3d votca::csg::NBListGrid_3Body::box_b_

protected

Definition at line 46 of file nblistgrid_3body.h.

◆ box_c_

Eigen::Vector3d votca::csg::NBListGrid_3Body::box_c_

protected

Definition at line 46 of file nblistgrid_3body.h.

◆ box_Na_

Index votca::csg::NBListGrid_3Body::box_Na_

protected

Definition at line 48 of file nblistgrid_3body.h.

◆ box_Nb_

Index votca::csg::NBListGrid_3Body::box_Nb_

protected

Definition at line 48 of file nblistgrid_3body.h.

◆ box_Nc_

Index votca::csg::NBListGrid_3Body::box_Nc_

protected

Definition at line 48 of file nblistgrid_3body.h.

◆ grid_

std::vector<cell_t> votca::csg::NBListGrid_3Body::grid_

protected

Definition at line 50 of file nblistgrid_3body.h.

◆ norm_a_

Eigen::Vector3d votca::csg::NBListGrid_3Body::norm_a_

protected

Definition at line 47 of file nblistgrid_3body.h.

◆ norm_b_

Eigen::Vector3d votca::csg::NBListGrid_3Body::norm_b_

protected

Definition at line 47 of file nblistgrid_3body.h.

◆ norm_c_

Eigen::Vector3d votca::csg::NBListGrid_3Body::norm_c_

protected

Definition at line 47 of file nblistgrid_3body.h.

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

csg/include/votca/csg/nblistgrid_3body.h
csg/src/libcsg/nblistgrid_3body.cc

Classes

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ Generate() [1/3]

◆ Generate() [2/3]

◆ Generate() [3/3]

◆ getCell() [1/2]

◆ getCell() [2/2]

◆ InitializeGrid()

◆ TestBead()

Member Data Documentation

◆ box_a_

◆ box_b_

◆ box_c_

◆ box_Na_

◆ box_Nb_

◆ box_Nc_

◆ grid_

◆ norm_a_

◆ norm_b_

◆ norm_c_