LeesEdwardsBox Class Reference

Lees-Edwards boundary conditions, with shear in the x-direction, relative to y. More...

#include <box.hpp>

Inheritance diagram for LeesEdwardsBox:

Public Member Functions
	LeesEdwardsBox (Vec size, flt gamma=0.0)
	LeesEdwardsBox (flt L, flt gamma=0.0)
Vec	diff (Vec r1, Vec r2)
	Distance between two points, given boundary conditions. More...
virtual Vec	diff (Vec r1, Vec r2, boost::array< int, NDIM > boxes)
virtual boost::array< int, NDIM >	box_round (Vec r1, Vec r2)
	The div function to go with diff. More...
flt	get_gamma ()
	The current shear amount. More...
void	shear (flt dgamma)
	Change the shear by dgamma. More...
void	shear (flt dgamma, AtomGroup &atoms)
	Change the shear by dgamma, and move the atoms as necessary. More...
void	shear_to (flt gamma)
	Change the shear to gamma. More...
void	shear_to (flt gamma, AtomGroup &atoms)
	Change the shear to gamma, and move the atoms as necessary. More...
Vec	non_affine (Vec v)
Vec	affine (Vec v)
Public Member Functions inherited from OriginBox
	OriginBox (Vec size)
	OriginBox (flt L)
flt	V ()
	Volume. Can return NaN. More...
flt	L ()
	OriginBox (flt L)
flt	V ()
	Volume. Can return NaN. More...
flt	L ()
flt	resize (flt factor)
	Resize by a factor. Does not move atoms. More...
flt	resize (flt factor, AtomGroup &atoms)
	Resize by a factor, and move atoms in the affine direction. More...
flt	resize_to (Vec newsize)
	Resize to a specific shape. Does not move atoms. More...
flt	resize_to (Vec newsize, AtomGroup &atoms)
	Resize to a specific shape, and move atoms in the affine direction. More...
flt	resize_to_V (flt newV)
	Resize to a specific volume. Does not move atoms. More...
flt	resize_to_V (flt newV, AtomGroup &atoms)
	Resize to a specific volume, and move atoms in the affine direction. More...
flt	resize_to_L (flt newL)
	Resize to a specific length. Does not move atoms. More...
flt	resize_to_L (flt newL, AtomGroup &atoms)
	Resize to a specific length, and move atoms in the affine direction. More...
Vec	rand_loc ()
	Get a random point in the box. More...
Vec	box_shape ()
void	pure_shear_to (flt epsilon)
	Apply a pure shear of epsilon to reshape box. More...
void	pure_shear_to (flt epsilon, AtomGroup &atoms)
	Apply a pure shear of epsilon, moving atoms. More...
Public Member Functions inherited from Box
virtual	~Box ()

Protected Attributes
flt	gamma
Protected Attributes inherited from OriginBox
Vec	boxsize

Detailed Description

Lees-Edwards boundary conditions, with shear in the x-direction, relative to y.

Constructor & Destructor Documentation

LeesEdwardsBox::LeesEdwardsBox ( Vec  size, flt  gamma = 0.0  )

inline

LeesEdwardsBox::LeesEdwardsBox ( flt  L, flt  gamma = 0.0  )

inline

Member Function Documentation

Vec LeesEdwardsBox::affine ( Vec  v )

inline

boost::array< int, NDIM > LeesEdwardsBox::box_round ( Vec  r1, Vec  r2  )

virtual

The div function to go with diff.

Reimplemented from OriginBox.

Vec LeesEdwardsBox::diff ( Vec  r1, Vec  r2  )

virtual

Distance between two points, given boundary conditions.

This is the main function that Box exists for.

Reimplemented from OriginBox.

Vec LeesEdwardsBox::diff ( Vec  r1, Vec  r2, boost::array< int, NDIM >  boxes  )

virtual

Reimplemented from OriginBox.

flt LeesEdwardsBox::get_gamma ( )

inline

The current shear amount.

Vec LeesEdwardsBox::non_affine ( Vec  v )

inline

void LeesEdwardsBox::shear

(

flt

dgamma

)

Change the shear by dgamma.

void LeesEdwardsBox::shear	(	flt	dgamma,
		AtomGroup &	atoms
	)

Change the shear by dgamma, and move the atoms as necessary.

void LeesEdwardsBox::shear_to

(

flt

gamma

)

Change the shear to gamma.

void LeesEdwardsBox::shear_to	(	flt	gamma,
		AtomGroup &	atoms
	)

Change the shear to gamma, and move the atoms as necessary.

Member Data Documentation

flt LeesEdwardsBox::gamma

protected

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

• src/box.hpp
• src/box.cpp