votca::xtp::PeriodicCells Class Reference

Periodic orthorhombic cell list for neighbour searches. More...

#include <stochasticnetwork.h>

Collaboration diagram for votca::xtp::PeriodicCells:

Public Member Functions
	PeriodicCells (const Eigen::Vector3d &box, double radius, const std::vector< Eigen::Vector3d > &points)
	box lengths and the largest search radius used with Within()
Eigen::Vector3d	Connection (const Eigen::Vector3d &r1, const Eigen::Vector3d &r2) const
	shortest periodic connection r2 - r1
void	Within (const Eigen::Vector3d &p, double radius, const std::function< void(Index, const Eigen::Vector3d &, double)> &f) const
std::vector< Index >	Nearest (Index i, Index l) const
std::vector< Index >	NearestTo (const Eigen::Vector3d &p, Index l) const
	indices of the l points nearest to any position p
Index	NumberOfPoints () const

Private Member Functions
Index	CellIndex (const Eigen::Vector3d &p, std::array< Index, 3 > &c) const
template<class F>
void	Shell (const std::array< Index, 3 > &c, Index s, F &&f) const

Private Attributes
Eigen::Vector3d	box_
std::array< Index, 3 >	n_
Eigen::Vector3d	cell_
const std::vector< Eigen::Vector3d > &	points_
std::vector< Index >	start_
std::vector< Index >	members_

Detailed Description

Periodic orthorhombic cell list for neighbour searches.

Definition at line 74 of file stochasticnetwork.h.

Constructor & Destructor Documentation

PeriodicCells()

votca::xtp::PeriodicCells::PeriodicCells	(	const Eigen::Vector3d &	box,
		double	radius,
		const std::vector< Eigen::Vector3d > &	points )

box lengths and the largest search radius used with Within()

Definition at line 100 of file stochasticnetwork.cc.

Member Function Documentation

CellIndex()

Index votca::xtp::PeriodicCells::CellIndex ( const Eigen::Vector3d & p, std::array< Index, 3 > & c ) const

private

Definition at line 141 of file stochasticnetwork.cc.

Connection()

Eigen::Vector3d votca::xtp::PeriodicCells::Connection	(	const Eigen::Vector3d &	r1,
		const Eigen::Vector3d &	r2 ) const

shortest periodic connection r2 - r1

Definition at line 174 of file stochasticnetwork.cc.

Nearest()

std::vector< Index > votca::xtp::PeriodicCells::Nearest	(	Index	i,
		Index	l ) const

indices of the l points nearest to point i (including i itself), ties broken by index

Definition at line 214 of file stochasticnetwork.cc.

NearestTo()

std::vector< Index > votca::xtp::PeriodicCells::NearestTo	(	const Eigen::Vector3d &	p,
		Index	l ) const

indices of the l points nearest to any position p

Definition at line 218 of file stochasticnetwork.cc.

NumberOfPoints()

Index votca::xtp::PeriodicCells::NumberOfPoints ( ) const

inline

Definition at line 92 of file stochasticnetwork.h.

Shell()

template<class F>

void votca::xtp::PeriodicCells::Shell ( const std::array< Index, 3 > & c, Index s, F && f ) const

private

Definition at line 152 of file stochasticnetwork.cc.

Within()

void votca::xtp::PeriodicCells::Within	(	const Eigen::Vector3d &	p,
		double	radius,
		const std::function< void(Index, const Eigen::Vector3d &, double)> &	f ) const

calls f(j, connection, distance) for all points within radius of p (radius <= the radius given at construction)

Definition at line 191 of file stochasticnetwork.cc.

Member Data Documentation

box_

Eigen::Vector3d votca::xtp::PeriodicCells::box_

private

Definition at line 95 of file stochasticnetwork.h.

cell_

Eigen::Vector3d votca::xtp::PeriodicCells::cell_

private

Definition at line 97 of file stochasticnetwork.h.

members_

std::vector<Index> votca::xtp::PeriodicCells::members_

private

Definition at line 100 of file stochasticnetwork.h.

n_

std::array<Index, 3> votca::xtp::PeriodicCells::n_

private

Definition at line 96 of file stochasticnetwork.h.

points_

const std::vector<Eigen::Vector3d>& votca::xtp::PeriodicCells::points_

private

Definition at line 98 of file stochasticnetwork.h.

start_

std::vector<Index> votca::xtp::PeriodicCells::start_

private

Definition at line 99 of file stochasticnetwork.h.

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

• xtp/include/votca/xtp/stochasticnetwork.h
• xtp/src/libxtp/stochasticnetwork.cc