periodicBoundaryConditions Struct Reference

A simple box defining a hypercubic periodic domain. More...

#include <periodicBoundaryConditions.h>

Public Member Functions
HOSTDEVICE	periodicBoundaryConditions ()
HOSTDEVICE	periodicBoundaryConditions (scalar sideLength)
	Construct a hyper-cubic box with side-lengths given by the specified value. More...
HOSTDEVICE void	getBoxDims (dVec &boxDims)
	Get the dimensions of the box. More...
HOSTDEVICE void	getBoxInvDims (dVec &iBoxDims)
	Get the inverse of the box transformation matrix. More...
HOSTDEVICE void	setHyperCubic (scalar sideLength)
	Set the box to some new hypercube. More...
HOSTDEVICE void	setBoxDims (dVec &bDims)
	Set the box to some new rectangular specification. More...
HOSTDEVICE void	Transform (const dVec &p1, dVec &pans)
	Take a point in the unit square and find its position in the box. More...
HOSTDEVICE void	invTransform (const dVec p1, dVec &pans)
	Take a point in the box and find its position in the unit square. More...
HOSTDEVICE void	putInBoxReal (dVec &p1)
	Take the point and put it back in the unit cell. More...
HOSTDEVICE void	minDist (const dVec &p1, const dVec &p2, dVec &pans)
	Calculate the minimum distance between two points. More...
HOSTDEVICE void	move (dVec &p1, const dVec &disp)
	Move p1 by the amount disp, then put it in the box. More...
HOSTDEVICE scalar	Volume ()
	compute volume More...

Protected Member Functions
HOSTDEVICE void	putInBox (dVec &vp)

Protected Attributes
dVec	boxDimensions
dVec	halfBoxDimensions
dVec	inverseBoxDimensions

Detailed Description

A simple box defining a hypercubic periodic domain.

gives access to Box.setBoxDimensions(vector<scalar> dimensions); Box.returnBoxDimensions(); //return a vector with box dimensions laid out in some way Box.movePoint(dvec &A, dvec disp); // A = putInBox(A +disp). i.e., move the particle by some amound and if necessary, e.g., wrap it back into the primary unit cell Box.minDist(dvec &A, dvec &B, dvec &result); // stores in "result" the minimum distance between A and B

Constructor & Destructor Documentation

periodicBoundaryConditions() [1/2]

HOSTDEVICE periodicBoundaryConditions::periodicBoundaryConditions ( )

inline

periodicBoundaryConditions() [2/2]

HOSTDEVICE periodicBoundaryConditions::periodicBoundaryConditions ( scalar  sideLength )

inline

Construct a hyper-cubic box with side-lengths given by the specified value.

References setHyperCubic().

Member Function Documentation

getBoxDims()

HOSTDEVICE void periodicBoundaryConditions::getBoxDims ( dVec &  boxDims )

inline

Get the dimensions of the box.

References boxDimensions.

getBoxInvDims()

HOSTDEVICE void periodicBoundaryConditions::getBoxInvDims ( dVec &  iBoxDims )

inline

Get the inverse of the box transformation matrix.

References inverseBoxDimensions.

setHyperCubic()

void periodicBoundaryConditions::setHyperCubic

(

scalar

sideLength

)

Set the box to some new hypercube.

References boxDimensions, halfBoxDimensions, and inverseBoxDimensions.

Referenced by periodicBoundaryConditions().

setBoxDims()

void periodicBoundaryConditions::setBoxDims

(

dVec &

bDims

)

Set the box to some new rectangular specification.

References boxDimensions, halfBoxDimensions, and inverseBoxDimensions.

Transform()

void periodicBoundaryConditions::Transform	(	const dVec &	p1,
		dVec &	pans
	)

Take a point in the unit square and find its position in the box.

References boxDimensions.

Referenced by putInBoxReal().

invTransform()

void periodicBoundaryConditions::invTransform	(	const dVec	p1,
		dVec &	pans
	)

Take a point in the box and find its position in the unit square.

References inverseBoxDimensions.

Referenced by putInBoxReal().

putInBoxReal()

void periodicBoundaryConditions::putInBoxReal

(

dVec &

p1

)

Take the point and put it back in the unit cell.

References invTransform(), putInBox(), and Transform().

Referenced by gpu_move_particles_kernel(), and move().

minDist()

void periodicBoundaryConditions::minDist	(	const dVec &	p1,
		const dVec &	p2,
		dVec &	pans
	)

Calculate the minimum distance between two points.

References boxDimensions, and halfBoxDimensions.

Referenced by gpu_compute_neighbor_list_kernel(), gpu_compute_neighbor_list_TPC_kernel(), and gpu_compute_neighbor_list_TPP_kernel().

move()

void periodicBoundaryConditions::move	(	dVec &	p1,
		const dVec &	disp
	)

Move p1 by the amount disp, then put it in the box.

References putInBoxReal().

Volume()

HOSTDEVICE scalar periodicBoundaryConditions::Volume ( )

inline

compute volume

References boxDimensions, and scalar.

putInBox()

void periodicBoundaryConditions::putInBox ( dVec &  vp )

protected

Referenced by putInBoxReal().

Member Data Documentation

boxDimensions

dVec periodicBoundaryConditions::boxDimensions

protected

Referenced by getBoxDims(), minDist(), setBoxDims(), setHyperCubic(), Transform(), and Volume().

halfBoxDimensions

dVec periodicBoundaryConditions::halfBoxDimensions

protected

Referenced by minDist(), setBoxDims(), and setHyperCubic().

inverseBoxDimensions

dVec periodicBoundaryConditions::inverseBoxDimensions

protected

Referenced by getBoxInvDims(), invTransform(), setBoxDims(), and setHyperCubic().

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The documentation for this struct was generated from the following file:

• periodicBoundaryConditions.h