votca::csg::BoundaryCondition Class Reference

Class keeps track of how the boundaries of the system are handled. More...

#include <boundarycondition.h>

Inheritance diagram for votca::csg::BoundaryCondition:

Public Types
enum	eBoxtype { typeAuto = 0 , typeTriclinic , typeOrthorhombic , typeOpen }

Public Member Functions
virtual	~BoundaryCondition ()=default
virtual std::unique_ptr< BoundaryCondition >	Clone () const =0
	Safe way to allow child classes to be copied.
void	setBox (const Eigen::Matrix3d &box) noexcept
const Eigen::Matrix3d &	getBox () const noexcept
double	getShortestBoxDimension () const
	Self explanatory gets the shortest dimension of the boundary conditions.
virtual double	BoxVolume () const noexcept
virtual Eigen::Vector3d	BCShortestConnection (const Eigen::Vector3d &r_i, const Eigen::Vector3d &r_j) const =0
virtual eBoxtype	getBoxType () const noexcept=0

Protected Attributes
Eigen::Matrix3d	box_

Detailed Description

Class keeps track of how the boundaries of the system are handled.

There are a total of 3 different boundaries: open - no boundaries orthorhombic - orthorombic boundaries triclinic - triclinic boundaries

This class enables the correct treatement of distances beteween topology objects, such that distances accound for the periodic boundaries.

Definition at line 41 of file boundarycondition.h.

Member Enumeration Documentation

eBoxtype

enum votca::csg::BoundaryCondition::eBoxtype

Enumerator
typeAuto
typeTriclinic
typeOrthorhombic
typeOpen

Definition at line 89 of file boundarycondition.h.

Constructor & Destructor Documentation

~BoundaryCondition()

virtual votca::csg::BoundaryCondition::~BoundaryCondition ( )

virtualdefault

Member Function Documentation

BCShortestConnection()

virtual Eigen::Vector3d votca::csg::BoundaryCondition::BCShortestConnection ( const Eigen::Vector3d &  r_i, const Eigen::Vector3d &  r_j  ) const

pure virtual

get shortest connection vector between r_i and r_j with respect to the (periodic) box

Returns

shortest distance vector

Implemented in votca::csg::OpenBox, votca::csg::OrthorhombicBox, and votca::csg::TriclinicBox.

BoxVolume()

double votca::csg::BoundaryCondition::BoxVolume ( ) const

virtualnoexcept

get the volume of the box

Returns

box volume as double

Definition at line 28 of file boundarycondition.cc.

Clone()

virtual std::unique_ptr< BoundaryCondition > votca::csg::BoundaryCondition::Clone ( ) const

pure virtual

Safe way to allow child classes to be copied.

The child classes must use the same method and override it with their type for this to work.

Returns

standard pointer to child class

Implemented in votca::csg::OpenBox, votca::csg::OrthorhombicBox, and votca::csg::TriclinicBox.

getBox()

const Eigen::Matrix3d & votca::csg::BoundaryCondition::getBox ( ) const

inlinenoexcept

get the simulation box

Returns

triclinic box matrix

Definition at line 66 of file boundarycondition.h.

getBoxType()

virtual eBoxtype votca::csg::BoundaryCondition::getBoxType ( ) const

pure virtualnoexcept

Implemented in votca::csg::OpenBox, votca::csg::OrthorhombicBox, and votca::csg::TriclinicBox.

getShortestBoxDimension()

double votca::csg::BoundaryCondition::getShortestBoxDimension

(

)

const

Self explanatory gets the shortest dimension of the boundary conditions.

Returns

Definition at line 32 of file boundarycondition.cc.

setBox()

void votca::csg::BoundaryCondition::setBox ( const Eigen::Matrix3d &  box )

inlinenoexcept

set the simulation box

Parameters

box	triclinic box matrix

Definition at line 60 of file boundarycondition.h.

Member Data Documentation

box_

Eigen::Matrix3d votca::csg::BoundaryCondition::box_

protected

Definition at line 93 of file boundarycondition.h.

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

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